Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_wB97XD_opt_acetone.com Output=isavuconazole_2113413_wB97XD_opt_acetone.log Initial command: /opt/g16/l1.exe "/tmp/Gau-64298.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= 64300. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 29-Mar-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # wB97XD/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, so lvent=acetone) ---------------------------------------------------------------------- 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=19,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=19/2; 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=19,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=19/2; 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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 = 0.00964 SCF Done: E(RwB97XD) = -1754.31363185 A.U. after 16 cycles NFock= 16 Conv=0.52D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09338 -24.85591 -24.84587 -19.30348 -14.56063 Alpha occ. eigenvalues -- -14.49895 -14.46774 -14.46456 -14.45853 -10.41171 Alpha occ. eigenvalues -- -10.40983 -10.39865 -10.38940 -10.38079 -10.36973 Alpha occ. eigenvalues -- -10.36252 -10.36232 -10.35707 -10.35501 -10.35303 Alpha occ. eigenvalues -- -10.35250 -10.34240 -10.34070 -10.33815 -10.33066 Alpha occ. eigenvalues -- -10.32986 -10.32714 -10.32260 -10.31859 -10.29452 Alpha occ. eigenvalues -- -8.11200 -6.06119 -6.05739 -6.05433 -1.34116 Alpha occ. eigenvalues -- -1.33588 -1.20626 -1.17233 -1.08789 -1.02594 Alpha occ. eigenvalues -- -1.01955 -1.01031 -0.98460 -0.96339 -0.95093 Alpha occ. eigenvalues -- -0.91398 -0.90928 -0.86869 -0.86441 -0.85831 Alpha occ. eigenvalues -- -0.85100 -0.82001 -0.76107 -0.74573 -0.73876 Alpha occ. eigenvalues -- -0.72354 -0.72058 -0.71525 -0.70558 -0.67696 Alpha occ. eigenvalues -- -0.66292 -0.65554 -0.65205 -0.64479 -0.62960 Alpha occ. eigenvalues -- -0.62766 -0.61162 -0.60352 -0.58566 -0.58220 Alpha occ. eigenvalues -- -0.57597 -0.56643 -0.56109 -0.55604 -0.55193 Alpha occ. eigenvalues -- -0.54199 -0.53658 -0.53156 -0.52625 -0.52510 Alpha occ. eigenvalues -- -0.52238 -0.50962 -0.50547 -0.49807 -0.49527 Alpha occ. eigenvalues -- -0.48942 -0.47664 -0.46705 -0.46595 -0.46330 Alpha occ. eigenvalues -- -0.45601 -0.45285 -0.44410 -0.44223 -0.42324 Alpha occ. eigenvalues -- -0.41597 -0.40989 -0.38781 -0.38249 -0.38026 Alpha occ. eigenvalues -- -0.37485 -0.36722 -0.36231 -0.35450 -0.34980 Alpha occ. eigenvalues -- -0.32929 -0.30971 -0.29335 Alpha virt. eigenvalues -- -0.03343 -0.00154 0.03459 0.05262 0.06534 Alpha virt. eigenvalues -- 0.08245 0.09734 0.10489 0.10884 0.11590 Alpha virt. eigenvalues -- 0.13049 0.15124 0.16507 0.17565 0.18186 Alpha virt. eigenvalues -- 0.18523 0.19625 0.20405 0.21078 0.21516 Alpha virt. eigenvalues -- 0.21946 0.22793 0.23176 0.24085 0.24367 Alpha virt. eigenvalues -- 0.24490 0.25307 0.26005 0.26314 0.27199 Alpha virt. eigenvalues -- 0.27717 0.28035 0.28392 0.29316 0.31068 Alpha virt. eigenvalues -- 0.31246 0.32215 0.32537 0.32823 0.33255 Alpha virt. eigenvalues -- 0.34825 0.35471 0.37259 0.37677 0.38119 Alpha virt. eigenvalues -- 0.39817 0.40437 0.40761 0.42488 0.43287 Alpha virt. eigenvalues -- 0.43639 0.44753 0.46002 0.47254 0.47695 Alpha virt. eigenvalues -- 0.48286 0.50113 0.51240 0.53087 0.54525 Alpha virt. eigenvalues -- 0.55220 0.56167 0.57439 0.57728 0.57948 Alpha virt. eigenvalues -- 0.58700 0.59307 0.59780 0.60348 0.60850 Alpha virt. eigenvalues -- 0.61526 0.61967 0.62197 0.62810 0.62989 Alpha virt. eigenvalues -- 0.63528 0.63794 0.64072 0.65017 0.65486 Alpha virt. eigenvalues -- 0.66172 0.66253 0.66746 0.67327 0.67509 Alpha virt. eigenvalues -- 0.68093 0.68416 0.68650 0.69818 0.70473 Alpha virt. eigenvalues -- 0.71099 0.71209 0.72754 0.72980 0.73109 Alpha virt. eigenvalues -- 0.73548 0.74046 0.74722 0.74981 0.75867 Alpha virt. eigenvalues -- 0.76165 0.77011 0.77848 0.78657 0.79290 Alpha virt. eigenvalues -- 0.80188 0.80364 0.81913 0.82338 0.83811 Alpha virt. eigenvalues -- 0.84147 0.84634 0.85692 0.86215 0.86399 Alpha virt. eigenvalues -- 0.86795 0.87607 0.87770 0.87924 0.89537 Alpha virt. eigenvalues -- 0.90217 0.90852 0.91110 0.91235 0.92116 Alpha virt. eigenvalues -- 0.92452 0.92840 0.93146 0.94046 0.94255 Alpha virt. eigenvalues -- 0.94540 0.95065 0.95773 0.96506 0.97200 Alpha virt. eigenvalues -- 0.97768 0.99153 0.99278 0.99502 1.00977 Alpha virt. eigenvalues -- 1.01313 1.02045 1.02942 1.04037 1.04961 Alpha virt. eigenvalues -- 1.06241 1.07294 1.07783 1.08261 1.08480 Alpha virt. eigenvalues -- 1.09581 1.10862 1.11343 1.12491 1.13153 Alpha virt. eigenvalues -- 1.15623 1.17846 1.19057 1.19119 1.19394 Alpha virt. eigenvalues -- 1.21742 1.22991 1.23405 1.25253 1.26467 Alpha virt. eigenvalues -- 1.27477 1.28055 1.28788 1.29199 1.30440 Alpha virt. eigenvalues -- 1.31232 1.31776 1.32433 1.33556 1.35536 Alpha virt. eigenvalues -- 1.36869 1.37597 1.39174 1.39954 1.40457 Alpha virt. eigenvalues -- 1.41698 1.42820 1.43013 1.43495 1.44410 Alpha virt. eigenvalues -- 1.45280 1.45742 1.46065 1.46191 1.47761 Alpha virt. eigenvalues -- 1.48156 1.49292 1.49705 1.50398 1.51191 Alpha virt. eigenvalues -- 1.51704 1.53101 1.53705 1.55428 1.56383 Alpha virt. eigenvalues -- 1.56899 1.58035 1.59357 1.59797 1.59958 Alpha virt. eigenvalues -- 1.60424 1.61033 1.61887 1.62301 1.64667 Alpha virt. eigenvalues -- 1.66409 1.69458 1.71116 1.73181 1.73903 Alpha virt. eigenvalues -- 1.73985 1.75006 1.76484 1.79298 1.80127 Alpha virt. eigenvalues -- 1.80333 1.81592 1.83288 1.83666 1.85209 Alpha virt. eigenvalues -- 1.86074 1.86856 1.88002 1.88426 1.88686 Alpha virt. eigenvalues -- 1.89129 1.90079 1.90843 1.91288 1.93202 Alpha virt. eigenvalues -- 1.94970 1.95206 1.95847 1.96479 1.97828 Alpha virt. eigenvalues -- 1.98344 1.99919 2.00095 2.00725 2.01177 Alpha virt. eigenvalues -- 2.01843 2.02321 2.02896 2.03812 2.04788 Alpha virt. eigenvalues -- 2.04965 2.05268 2.05952 2.06504 2.07752 Alpha virt. eigenvalues -- 2.08860 2.09448 2.09804 2.10451 2.11792 Alpha virt. eigenvalues -- 2.12647 2.14008 2.14809 2.15039 2.16620 Alpha virt. eigenvalues -- 2.18130 2.18878 2.19563 2.20183 2.20425 Alpha virt. eigenvalues -- 2.22076 2.23332 2.23894 2.25787 2.26312 Alpha virt. eigenvalues -- 2.27884 2.28401 2.29469 2.31149 2.32346 Alpha virt. eigenvalues -- 2.33787 2.34779 2.35653 2.36101 2.36475 Alpha virt. eigenvalues -- 2.37369 2.38086 2.38437 2.38622 2.40774 Alpha virt. eigenvalues -- 2.42137 2.43939 2.44511 2.45517 2.46336 Alpha virt. eigenvalues -- 2.47140 2.47868 2.48678 2.49037 2.49682 Alpha virt. eigenvalues -- 2.50824 2.52678 2.53396 2.53767 2.55216 Alpha virt. eigenvalues -- 2.55859 2.56621 2.57303 2.57882 2.58176 Alpha virt. eigenvalues -- 2.58864 2.61436 2.61734 2.62144 2.64525 Alpha virt. eigenvalues -- 2.65276 2.65833 2.67237 2.67557 2.67698 Alpha virt. eigenvalues -- 2.68146 2.69208 2.70356 2.70594 2.71107 Alpha virt. eigenvalues -- 2.72101 2.72567 2.73196 2.75086 2.75643 Alpha virt. eigenvalues -- 2.76069 2.77126 2.78241 2.78593 2.81651 Alpha virt. eigenvalues -- 2.82448 2.84072 2.85379 2.86071 2.87336 Alpha virt. eigenvalues -- 2.88864 2.91188 2.91750 2.91832 2.94170 Alpha virt. eigenvalues -- 2.94576 2.95627 2.97691 2.98556 3.00953 Alpha virt. eigenvalues -- 3.03404 3.04837 3.05753 3.10581 3.12309 Alpha virt. eigenvalues -- 3.13706 3.13761 3.14343 3.17107 3.18182 Alpha virt. eigenvalues -- 3.20736 3.24236 3.26426 3.27689 3.28041 Alpha virt. eigenvalues -- 3.34053 3.34775 3.35035 3.38942 3.44976 Alpha virt. eigenvalues -- 3.48279 3.49489 3.51408 3.54088 3.56033 Alpha virt. eigenvalues -- 3.58268 3.60621 3.61383 3.65286 3.68083 Alpha virt. eigenvalues -- 3.86197 3.92717 4.04745 4.09981 4.13381 Alpha virt. eigenvalues -- 4.14358 4.16115 4.20001 4.21592 4.24043 Alpha virt. eigenvalues -- 4.24602 4.25812 4.27550 4.30848 4.36316 Alpha virt. eigenvalues -- 4.39406 4.44627 4.45822 4.48413 4.51162 Alpha virt. eigenvalues -- 4.51332 4.52566 4.55262 4.62758 4.72459 Alpha virt. eigenvalues -- 4.77896 4.80627 4.86216 4.99748 5.22870 Alpha virt. eigenvalues -- 5.49661 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.298832 -0.000008 0.000000 0.011341 -0.000233 0.000000 2 F -0.000008 9.092185 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.103003 0.000012 0.000007 -0.000084 4 O 0.011341 -0.000000 0.000012 8.169108 0.289301 -0.000016 5 H -0.000233 0.000000 0.000007 0.289301 0.321875 0.000280 6 N 0.000000 0.000000 -0.000084 -0.000016 0.000280 6.734198 7 N 0.000017 -0.000000 -0.000029 -0.021762 0.057701 -0.065241 8 N -0.000007 0.000000 -0.003842 -0.003673 -0.006292 -0.076013 9 N -0.084559 0.000000 -0.000000 0.000076 0.000002 0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000011 0.000364 -0.000478 0.464325 12 C 0.000000 -0.000000 0.005213 -0.000252 0.000967 0.515270 13 C 0.000421 0.000000 0.001743 -0.044555 -0.007154 0.004639 14 C -0.000499 -0.000014 -0.003090 0.253982 -0.025971 -0.000289 15 C -0.001314 0.002879 -0.058060 -0.050902 -0.003248 -0.000060 16 C 0.002021 -0.040750 0.001454 0.001639 0.000631 -0.000000 17 C 0.000535 0.279926 0.000062 0.001019 -0.000005 0.000000 18 C 0.000000 -0.039851 0.002236 -0.000023 -0.000001 -0.000000 19 C -0.000030 0.003855 -0.038743 -0.000027 -0.000002 0.000001 20 C -0.000166 0.000048 0.264404 0.001188 0.000085 -0.000002 21 C -0.067582 0.000001 0.001915 -0.040680 0.006088 0.000003 22 C 0.317194 0.000001 -0.000002 -0.003097 0.000026 -0.000000 23 C 0.290614 0.000000 0.000000 0.000364 -0.000002 0.000000 24 C -0.071913 -0.000000 0.000000 0.000006 -0.000000 0.000000 25 C 0.002898 0.000000 0.000000 0.000000 -0.000000 0.000000 26 C 0.000150 0.000000 -0.000000 0.000000 -0.000000 -0.000000 27 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 28 C -0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000014 0.000000 -0.000000 0.000000 0.000000 0.000000 30 C 0.000145 0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000006 -0.000030 -0.037650 33 H -0.000000 -0.000000 0.001602 0.000000 -0.000013 -0.027081 34 H 0.001380 -0.001108 -0.000009 0.007041 0.000243 0.000000 35 H -0.000001 0.000404 -0.000008 0.000000 -0.000000 0.000000 36 H 0.003264 0.000000 0.000639 0.001341 -0.000098 0.000000 37 H -0.026094 0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H -0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000102 0.000000 0.000000 -0.000000 0.000000 0.000000 42 H -0.000011 0.000000 0.008919 0.002643 -0.000054 0.000206 43 H 0.000054 -0.000000 0.000269 0.000208 0.000079 -0.000135 7 8 9 10 11 12 1 S 0.000017 -0.000007 -0.084559 -0.000000 -0.000000 0.000000 2 F -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F -0.000029 -0.003842 -0.000000 0.000000 0.000011 0.005213 4 O -0.021762 -0.003673 0.000076 0.000000 0.000364 -0.000252 5 H 0.057701 -0.006292 0.000002 0.000000 -0.000478 0.000967 6 N -0.065241 -0.076013 0.000000 0.000000 0.464325 0.515270 7 N 6.818509 0.263104 0.000000 0.000000 0.473432 -0.102681 8 N 0.263104 6.731888 0.000000 0.000000 -0.113362 0.394136 9 N 0.000000 0.000000 6.883012 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.693573 0.000000 0.000000 11 C 0.473432 -0.113362 0.000000 0.000000 4.671402 -0.123164 12 C -0.102681 0.394136 0.000000 0.000000 -0.123164 4.671038 13 C -0.052116 0.233184 -0.000032 0.000000 0.007904 -0.033359 14 C 0.001400 -0.046192 0.003071 -0.000000 0.000303 0.000819 15 C 0.000264 -0.002235 -0.001275 -0.000000 -0.000010 0.000440 16 C 0.000038 0.000136 -0.000455 0.000000 0.000012 -0.000005 17 C -0.000002 -0.000003 -0.000010 0.000000 -0.000001 0.000001 18 C 0.000000 0.000002 -0.000003 0.000000 0.000000 -0.000000 19 C 0.000001 -0.000072 -0.000003 -0.000000 0.000000 -0.000029 20 C -0.000005 0.000241 0.000016 0.000000 -0.000001 0.000246 21 C 0.000239 0.003593 -0.050164 0.000000 0.000007 -0.000136 22 C 0.000001 -0.000059 0.463265 0.000000 -0.000000 -0.000000 23 C 0.000000 0.000000 -0.114144 -0.000000 -0.000000 0.000000 24 C 0.000000 -0.000000 0.438201 -0.000000 -0.000000 -0.000000 25 C 0.000000 0.000000 -0.060971 0.000012 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.004581 -0.000092 -0.000000 0.000000 27 C 0.000000 0.000000 -0.000120 0.000133 -0.000000 -0.000000 28 C 0.000000 -0.000000 -0.000002 -0.096630 -0.000000 -0.000000 29 C 0.000000 0.000000 0.000667 0.000183 0.000000 0.000000 30 C 0.000000 0.000000 -0.008303 -0.000091 0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.917966 0.000000 0.000000 32 H -0.044561 0.004493 -0.000000 0.000000 0.405351 0.005483 33 H 0.002464 -0.039032 -0.000000 0.000000 0.005096 0.394593 34 H -0.000027 0.000010 0.000059 0.000000 -0.000001 -0.000000 35 H -0.000000 -0.000000 -0.000001 -0.000000 -0.000000 -0.000000 36 H 0.000005 0.000093 -0.000129 -0.000000 0.000000 -0.000001 37 H -0.000000 -0.000000 0.003909 0.000000 0.000000 -0.000000 38 H 0.000000 0.000000 0.000022 -0.000000 0.000000 -0.000000 39 H -0.000000 -0.000000 0.000001 0.000522 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000004 0.000508 0.000000 -0.000000 41 H 0.000000 0.000000 0.016246 -0.000000 0.000000 0.000000 42 H 0.003313 -0.033974 -0.000003 0.000000 -0.000220 -0.002133 43 H 0.000199 -0.041067 -0.000003 0.000000 0.000118 0.000956 13 14 15 16 17 18 1 S 0.000421 -0.000499 -0.001314 0.002021 0.000535 0.000000 2 F 0.000000 -0.000014 0.002879 -0.040750 0.279926 -0.039851 3 F 0.001743 -0.003090 -0.058060 0.001454 0.000062 0.002236 4 O -0.044555 0.253982 -0.050902 0.001639 0.001019 -0.000023 5 H -0.007154 -0.025971 -0.003248 0.000631 -0.000005 -0.000001 6 N 0.004639 -0.000289 -0.000060 -0.000000 0.000000 -0.000000 7 N -0.052116 0.001400 0.000264 0.000038 -0.000002 0.000000 8 N 0.233184 -0.046192 -0.002235 0.000136 -0.000003 0.000002 9 N -0.000032 0.003071 -0.001275 -0.000455 -0.000010 -0.000003 10 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.007904 0.000303 -0.000010 0.000012 -0.000001 0.000000 12 C -0.033359 0.000819 0.000440 -0.000005 0.000001 -0.000000 13 C 4.955959 0.345473 -0.044541 0.002312 0.000008 -0.000017 14 C 0.345473 4.961515 0.126258 -0.017656 0.002717 0.000988 15 C -0.044541 0.126258 5.533298 0.342575 -0.032053 -0.002214 16 C 0.002312 -0.017656 0.342575 5.116923 0.569124 -0.086310 17 C 0.000008 0.002717 -0.032053 0.569124 4.548091 0.416581 18 C -0.000017 0.000988 -0.002214 -0.086310 0.416581 5.057520 19 C 0.000243 0.004659 -0.093386 -0.045033 -0.034950 0.517618 20 C -0.002270 -0.028644 0.400179 -0.033158 -0.019191 -0.064038 21 C -0.029529 0.220397 0.105469 -0.041943 -0.001310 -0.001889 22 C 0.001010 -0.016436 -0.032603 -0.002246 0.000529 0.000141 23 C 0.000002 0.000034 0.000103 -0.000212 -0.000016 -0.000000 24 C 0.000000 -0.000189 0.000037 0.000098 0.000002 -0.000000 25 C 0.000000 0.000000 0.000004 0.000001 0.000000 0.000000 26 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 27 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 28 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 30 C -0.000000 0.000000 -0.000001 -0.000000 0.000000 -0.000000 31 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 32 H -0.000105 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H 0.001159 -0.000036 0.000062 -0.000001 -0.000000 0.000000 34 H 0.000216 -0.003074 -0.036403 0.373520 -0.023215 0.004546 35 H 0.000000 -0.000007 0.000129 0.002719 -0.041584 0.369917 36 H -0.003792 -0.024853 -0.020373 0.002202 0.000084 0.000047 37 H 0.000000 -0.000002 0.000000 -0.000002 -0.000000 0.000000 38 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 41 H -0.000000 0.000001 -0.000000 0.000000 -0.000000 0.000000 42 H 0.385014 -0.026899 -0.000918 -0.000191 -0.000003 -0.000009 43 H 0.389329 -0.041136 0.005100 -0.000075 0.000000 -0.000000 19 20 21 22 23 24 1 S -0.000030 -0.000166 -0.067582 0.317194 0.290614 -0.071913 2 F 0.003855 0.000048 0.000001 0.000001 0.000000 -0.000000 3 F -0.038743 0.264404 0.001915 -0.000002 0.000000 0.000000 4 O -0.000027 0.001188 -0.040680 -0.003097 0.000364 0.000006 5 H -0.000002 0.000085 0.006088 0.000026 -0.000002 -0.000000 6 N 0.000001 -0.000002 0.000003 -0.000000 0.000000 0.000000 7 N 0.000001 -0.000005 0.000239 0.000001 0.000000 0.000000 8 N -0.000072 0.000241 0.003593 -0.000059 0.000000 -0.000000 9 N -0.000003 0.000016 -0.050164 0.463265 -0.114144 0.438201 10 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 -0.000001 0.000007 -0.000000 -0.000000 -0.000000 12 C -0.000029 0.000246 -0.000136 -0.000000 0.000000 -0.000000 13 C 0.000243 -0.002270 -0.029529 0.001010 0.000002 0.000000 14 C 0.004659 -0.028644 0.220397 -0.016436 0.000034 -0.000189 15 C -0.093386 0.400179 0.105469 -0.032603 0.000103 0.000037 16 C -0.045033 -0.033158 -0.041943 -0.002246 -0.000212 0.000098 17 C -0.034950 -0.019191 -0.001310 0.000529 -0.000016 0.000002 18 C 0.517618 -0.064038 -0.001889 0.000141 -0.000000 -0.000000 19 C 5.241532 0.611622 0.005639 -0.000216 0.000000 -0.000000 20 C 0.611622 4.533387 -0.010887 0.000763 0.000001 -0.000003 21 C 0.005639 -0.010887 5.322004 0.353501 0.004605 0.004071 22 C -0.000216 0.000763 0.353501 4.958267 -0.059355 -0.072101 23 C 0.000000 0.000001 0.004605 -0.059355 5.444559 0.531489 24 C -0.000000 -0.000003 0.004071 -0.072101 0.531489 4.666697 25 C -0.000000 0.000000 -0.000235 0.011082 -0.068945 0.345965 26 C 0.000000 0.000000 0.000003 -0.000061 -0.017877 -0.046973 27 C 0.000000 -0.000000 -0.000000 0.000002 0.000122 0.006100 28 C -0.000000 -0.000000 0.000000 0.000000 0.000005 0.000459 29 C 0.000000 -0.000000 -0.000000 -0.000015 -0.000225 0.006262 30 C -0.000000 0.000000 -0.000018 -0.000019 0.011133 -0.040890 31 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000005 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 33 H 0.000000 -0.000015 0.000003 0.000000 -0.000000 0.000000 34 H 0.000574 0.002994 -0.000606 0.000941 -0.000072 -0.000001 35 H -0.024359 0.003055 0.000116 -0.000007 0.000000 0.000000 36 H 0.000064 -0.007241 0.387588 -0.018495 0.000010 0.000437 37 H 0.000000 -0.000000 -0.000059 0.001975 0.364049 -0.005111 38 H -0.000000 0.000000 0.000000 -0.000002 0.004319 -0.009042 39 H -0.000000 -0.000000 0.000000 -0.000000 0.000003 -0.000149 40 H -0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000144 41 H 0.000000 -0.000000 -0.000029 -0.000287 0.000585 -0.009741 42 H 0.000102 -0.000462 0.000811 0.000239 -0.000000 0.000000 43 H 0.000002 0.000072 -0.003871 -0.000054 0.000000 -0.000000 25 26 27 28 29 30 1 S 0.002898 0.000150 0.000000 -0.000001 0.000014 0.000145 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 -0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 6 N 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 7 N 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 8 N 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 9 N -0.060971 0.004581 -0.000120 -0.000002 0.000667 -0.008303 10 N 0.000012 -0.000092 0.000133 -0.096630 0.000183 -0.000091 11 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 12 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 13 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 14 C 0.000000 -0.000000 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 0.011082 -0.000061 0.000002 0.000000 -0.000015 -0.000019 23 C -0.068945 -0.017877 0.000122 0.000005 -0.000225 0.011133 24 C 0.345965 -0.046973 0.006100 0.000459 0.006262 -0.040890 25 C 4.804321 0.548641 -0.029660 -0.020465 -0.032973 0.502287 26 C 0.548641 4.947460 0.512893 -0.042722 -0.046624 -0.061954 27 C -0.029660 0.512893 4.850108 0.540219 -0.029430 -0.045558 28 C -0.020465 -0.042722 0.540219 4.907029 0.537264 -0.040848 29 C -0.032973 -0.046624 -0.029430 0.537264 4.872816 0.494098 30 C 0.502287 -0.061954 -0.045558 -0.040848 0.494098 4.976534 31 C 0.000890 0.004826 -0.038663 0.241243 -0.038639 0.004452 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 -0.004902 0.002369 0.000087 0.000000 0.000002 -0.000192 38 H -0.033422 0.376426 -0.029447 0.003004 0.000481 0.004095 39 H 0.002187 -0.024995 0.381341 -0.038046 0.003404 0.000504 40 H 0.002418 0.000453 0.003472 -0.038864 0.381920 -0.025313 41 H -0.039053 0.004027 0.000424 0.003163 -0.031649 0.379773 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 0.001380 -0.000001 0.003264 2 F -0.000000 -0.000000 -0.000000 -0.001108 0.000404 0.000000 3 F 0.000000 0.000000 0.001602 -0.000009 -0.000008 0.000639 4 O 0.000000 0.000006 0.000000 0.007041 0.000000 0.001341 5 H -0.000000 -0.000030 -0.000013 0.000243 -0.000000 -0.000098 6 N 0.000000 -0.037650 -0.027081 0.000000 0.000000 0.000000 7 N 0.000000 -0.044561 0.002464 -0.000027 -0.000000 0.000005 8 N 0.000000 0.004493 -0.039032 0.000010 -0.000000 0.000093 9 N -0.000000 -0.000000 -0.000000 0.000059 -0.000001 -0.000129 10 N 0.917966 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.405351 0.005096 -0.000001 -0.000000 0.000000 12 C 0.000000 0.005483 0.394593 -0.000000 -0.000000 -0.000001 13 C 0.000000 -0.000105 0.001159 0.000216 0.000000 -0.003792 14 C -0.000000 0.000000 -0.000036 -0.003074 -0.000007 -0.024853 15 C 0.000000 0.000000 0.000062 -0.036403 0.000129 -0.020373 16 C 0.000000 0.000000 -0.000001 0.373520 0.002719 0.002202 17 C 0.000000 -0.000000 -0.000000 -0.023215 -0.041584 0.000084 18 C -0.000000 -0.000000 0.000000 0.004546 0.369917 0.000047 19 C -0.000000 0.000000 0.000000 0.000574 -0.024359 0.000064 20 C 0.000000 0.000000 -0.000015 0.002994 0.003055 -0.007241 21 C -0.000000 0.000000 0.000003 -0.000606 0.000116 0.387588 22 C 0.000000 0.000000 0.000000 0.000941 -0.000007 -0.018495 23 C -0.000000 -0.000000 -0.000000 -0.000072 0.000000 0.000010 24 C -0.000005 0.000000 0.000000 -0.000001 0.000000 0.000437 25 C 0.000890 -0.000000 -0.000000 0.000000 -0.000000 -0.000021 26 C 0.004826 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 C -0.038663 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.241243 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.038639 -0.000000 0.000000 -0.000000 0.000000 0.000000 30 C 0.004452 -0.000000 0.000000 0.000000 -0.000000 -0.000004 31 C 4.649245 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.487222 -0.000083 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000083 0.456270 0.000000 -0.000000 -0.000000 34 H 0.000000 -0.000000 0.000000 0.496188 -0.000086 -0.000099 35 H -0.000000 -0.000000 -0.000000 -0.000086 0.513372 -0.000002 36 H 0.000000 0.000000 -0.000000 -0.000099 -0.000002 0.468335 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 -0.004110 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.004253 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 0.001033 -0.000011 0.000000 0.001231 43 H -0.000000 -0.000001 -0.000009 -0.000008 -0.000000 0.000544 37 38 39 40 41 42 1 S -0.026094 -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 0.008919 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002643 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 0.003313 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.033974 9 N 0.003909 0.000022 0.000001 -0.000004 0.016246 -0.000003 10 N 0.000000 -0.000000 0.000522 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 0.385014 14 C -0.000002 0.000000 -0.000000 -0.000000 0.000001 -0.026899 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000918 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 -0.000462 21 C -0.000059 0.000000 0.000000 -0.000000 -0.000029 0.000811 22 C 0.001975 -0.000002 -0.000000 0.000000 -0.000287 0.000239 23 C 0.364049 0.004319 0.000003 0.000001 0.000585 -0.000000 24 C -0.005111 -0.009042 -0.000149 -0.000144 -0.009741 0.000000 25 C -0.004902 -0.033422 0.002187 0.002418 -0.039053 0.000000 26 C 0.002369 0.376426 -0.024995 0.000453 0.004027 -0.000000 27 C 0.000087 -0.029447 0.381341 0.003472 0.000424 -0.000000 28 C 0.000000 0.003004 -0.038046 -0.038864 0.003163 0.000000 29 C 0.000002 0.000481 0.003404 0.381920 -0.031649 -0.000000 30 C -0.000192 0.004095 0.000504 -0.025313 0.379773 -0.000000 31 C 0.000000 -0.000183 -0.004110 -0.004253 -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 0.001033 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 0.001231 37 H 0.459576 0.001812 -0.000001 0.000000 -0.000008 0.000000 38 H 0.001812 0.528651 -0.003655 0.000013 -0.000119 0.000000 39 H -0.000001 -0.003655 0.508679 -0.000119 0.000013 0.000000 40 H 0.000000 0.000013 -0.000119 0.510484 -0.003667 0.000000 41 H -0.000008 -0.000119 0.000013 -0.003667 0.517161 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.491213 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018315 43 1 S 0.000054 2 F -0.000000 3 F 0.000269 4 O 0.000208 5 H 0.000079 6 N -0.000135 7 N 0.000199 8 N -0.041067 9 N -0.000003 10 N 0.000000 11 C 0.000118 12 C 0.000956 13 C 0.389329 14 C -0.041136 15 C 0.005100 16 C -0.000075 17 C 0.000000 18 C -0.000000 19 C 0.000002 20 C 0.000072 21 C -0.003871 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 0.000544 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018315 43 H 0.505311 Mulliken charges: 1 1 S 0.323442 2 F -0.297567 3 F -0.287621 4 O -0.574655 5 H 0.366297 6 N -0.512351 7 N -0.334264 8 N -0.265058 9 N -0.492943 10 N -0.516083 11 C 0.208913 12 C 0.272597 13 C -0.111150 14 C 0.313370 15 C -0.137199 16 C -0.147371 17 C 0.333666 18 C -0.175241 19 C -0.149061 20 C 0.347784 21 C -0.167114 22 C 0.096119 23 C -0.391147 24 C 0.256439 25 C 0.069941 26 C -0.160529 27 C -0.122023 28 C 0.045192 29 C -0.117554 30 C -0.149832 31 C 0.267399 32 H 0.179871 33 H 0.203989 34 H 0.177009 35 H 0.176345 36 H 0.209160 37 H 0.202591 38 H 0.157055 39 H 0.174420 40 H 0.173095 41 H 0.163163 42 H 0.188476 43 H 0.202430 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.323442 2 F -0.297567 3 F -0.287621 4 O -0.208358 6 N -0.512351 7 N -0.334264 8 N -0.265058 9 N -0.492943 10 N -0.516083 11 C 0.388784 12 C 0.476586 13 C 0.279756 14 C 0.313370 15 C -0.137199 16 C 0.029638 17 C 0.333666 18 C 0.001104 19 C -0.149061 20 C 0.347784 21 C 0.042046 22 C 0.096119 23 C -0.188556 24 C 0.256439 25 C 0.069941 26 C -0.003474 27 C 0.052397 28 C 0.045192 29 C 0.055541 30 C 0.013331 31 C 0.267399 Electronic spatial extent (au): = 100003.3266 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3665 Y= -5.0093 Z= -2.9547 Tot= 6.7199 Quadrupole moment (field-independent basis, Debye-Ang): XX= -156.3460 YY= -248.0389 ZZ= -297.2013 XY= 26.3889 XZ= 33.4137 YZ= -73.2197 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 77.5161 YY= -14.1769 ZZ= -63.3392 XY= 26.3889 XZ= 33.4137 YZ= -73.2197 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -942.8407 YYY= -4813.2892 ZZZ= -6286.8436 XYY= -161.1557 XXY= -1166.4737 XXZ= -1069.7286 XZZ= -106.8956 YZZ= -2977.7674 YYZ= -2130.5934 XYZ= 304.6705 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7366.1750 YYYY= -71409.5551 ZZZZ= -116653.7249 XXXY= -6677.1393 XXXZ= -3746.2181 YYYX= -6462.3404 YYYZ= -37702.5271 ZZZX= -1952.6618 ZZZY= -58884.0017 XXYY= -10430.8008 XXZZ= -12134.4889 YYZZ= -39558.4562 XXYZ= -8089.2212 YYXZ= 1075.9779 ZZXY= -9.6188 N-N= 2.860738505755D+03 E-N=-9.827532889171D+03 KE= 1.741411058581D+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 -0.000442706 0.000947083 0.001141365 2 9 -0.002261983 -0.000808047 -0.000735622 3 9 -0.002142763 0.000533018 0.000806592 4 8 -0.000370835 -0.000169000 -0.003219832 5 1 -0.000693574 0.000686367 0.002769570 6 7 -0.000477494 -0.000647410 -0.001681089 7 7 0.000852751 0.001122835 -0.001116753 8 7 -0.000111754 0.000700225 -0.002519138 9 7 0.000136425 0.001199391 0.000235368 10 7 -0.000364107 0.000568910 0.001249602 11 6 -0.001788326 -0.003499377 -0.001333958 12 6 0.000631289 0.002265353 0.005315163 13 6 0.001254359 0.001156139 0.001551979 14 6 0.002113460 -0.001490306 0.001408194 15 6 -0.001856111 0.001159245 -0.001654838 16 6 0.000745361 0.000288678 0.000306150 17 6 0.002398629 0.001741058 0.001091954 18 6 -0.002218091 -0.002334328 0.000830431 19 6 0.001031768 0.004515838 -0.000492718 20 6 0.001899903 -0.004273762 -0.000415813 21 6 0.001507475 0.000028116 -0.000122368 22 6 0.000435926 -0.000156079 -0.001947019 23 6 -0.000780905 -0.000975402 0.000923658 24 6 -0.000150750 -0.000897715 -0.000353168 25 6 -0.000132660 0.000099107 0.000067594 26 6 -0.000302442 -0.001675479 0.000196316 27 6 -0.000699812 -0.001111201 0.001250462 28 6 0.000204103 -0.000301121 -0.000732950 29 6 0.000395090 0.002300923 0.000286995 30 6 0.000134972 0.000509517 -0.000019695 31 6 0.000616792 -0.000816664 -0.002036664 32 1 -0.000054933 -0.000080714 0.000266956 33 1 0.000256679 -0.000630931 0.000392974 34 1 0.000242457 0.000099394 0.000171066 35 1 0.000029063 -0.000001527 -0.000707901 36 1 0.000077783 -0.000533480 -0.000646911 37 1 0.000351148 0.000021567 -0.000305224 38 1 -0.000107452 0.000678391 0.000336495 39 1 0.000220965 -0.000181993 -0.000709053 40 1 0.000132167 -0.000345635 -0.000537581 41 1 -0.000296857 0.000263832 0.000717902 42 1 0.000115337 -0.000928024 0.000205765 43 1 -0.000530347 0.000973208 -0.000234254 ------------------------------------------------------------------- Cartesian Forces: Max 0.005315163 RMS 0.001314209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003928679 RMS 0.000763092 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=-5.29888714D-04 EMin= 5.27079158D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01715379 RMS(Int)= 0.00016216 Iteration 2 RMS(Cart)= 0.00023633 RMS(Int)= 0.00001135 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29430 -0.00005 0.00000 -0.00022 -0.00022 3.29408 R2 3.24247 -0.00065 0.00000 -0.00213 -0.00213 3.24034 R3 2.53065 0.00251 0.00000 0.00436 0.00436 2.53502 R4 2.55497 -0.00211 0.00000 -0.00386 -0.00386 2.55111 R5 1.85347 -0.00294 0.00000 -0.00572 -0.00572 1.84775 R6 2.60489 -0.00010 0.00000 -0.00021 -0.00021 2.60469 R7 2.55715 0.00172 0.00000 0.00356 0.00356 2.56071 R8 2.49298 0.00393 0.00000 0.00659 0.00658 2.49956 R9 2.56096 0.00092 0.00000 0.00125 0.00125 2.56221 R10 2.49712 -0.00081 0.00000 -0.00134 -0.00134 2.49578 R11 2.53803 -0.00251 0.00000 -0.00464 -0.00465 2.53338 R12 2.74362 0.00071 0.00000 0.00188 0.00188 2.74550 R13 2.45741 0.00117 0.00000 0.00184 0.00184 2.45926 R14 2.60032 0.00164 0.00000 0.00342 0.00342 2.60374 R15 2.19078 0.00142 0.00000 0.00111 0.00111 2.19189 R16 2.04202 -0.00012 0.00000 -0.00034 -0.00034 2.04168 R17 2.04113 -0.00035 0.00000 -0.00097 -0.00097 2.04016 R18 2.86871 -0.00008 0.00000 -0.00027 -0.00027 2.86844 R19 2.05533 -0.00075 0.00000 -0.00215 -0.00215 2.05318 R20 2.06804 -0.00109 0.00000 -0.00316 -0.00316 2.06488 R21 2.94582 0.00168 0.00000 0.00676 0.00675 2.95257 R22 2.78604 -0.00095 0.00000 -0.00403 -0.00404 2.78201 R23 2.80845 -0.00106 0.00000 -0.00353 -0.00354 2.80491 R24 2.78914 -0.00081 0.00000 -0.00240 -0.00239 2.78675 R25 2.98343 0.00020 0.00000 0.00196 0.00198 2.98541 R26 2.54307 0.00007 0.00000 -0.00008 -0.00009 2.54298 R27 2.04552 -0.00014 0.00000 -0.00039 -0.00039 2.04513 R28 2.74978 -0.00095 0.00000 -0.00249 -0.00249 2.74729 R29 2.53792 0.00221 0.00000 0.00418 0.00419 2.54211 R30 2.05689 -0.00027 0.00000 -0.00076 -0.00076 2.05614 R31 2.51148 0.00262 0.00000 0.00461 0.00461 2.51610 R32 2.79130 0.00011 0.00000 0.00032 0.00032 2.79162 R33 2.05212 -0.00059 0.00000 -0.00166 -0.00166 2.05046 R34 2.58369 -0.00015 0.00000 -0.00031 -0.00031 2.58339 R35 2.04219 -0.00033 0.00000 -0.00093 -0.00093 2.04126 R36 2.78839 0.00011 0.00000 0.00031 0.00031 2.78870 R37 2.64494 0.00086 0.00000 0.00188 0.00188 2.64681 R38 2.64437 0.00110 0.00000 0.00240 0.00240 2.64677 R39 2.61859 -0.00054 0.00000 -0.00111 -0.00111 2.61748 R40 2.05106 -0.00070 0.00000 -0.00199 -0.00199 2.04908 R41 2.64375 0.00094 0.00000 0.00207 0.00207 2.64583 R42 2.04986 -0.00049 0.00000 -0.00137 -0.00137 2.04849 R43 2.64298 0.00064 0.00000 0.00140 0.00140 2.64438 R44 2.71379 -0.00086 0.00000 -0.00213 -0.00213 2.71166 R45 2.61963 -0.00063 0.00000 -0.00132 -0.00132 2.61830 R46 2.05002 -0.00041 0.00000 -0.00117 -0.00117 2.04885 R47 2.04836 -0.00048 0.00000 -0.00134 -0.00134 2.04702 A1 1.55079 0.00139 0.00000 0.00492 0.00490 1.55569 A2 1.86633 0.00008 0.00000 0.00049 0.00049 1.86682 A3 1.79181 0.00098 0.00000 0.00646 0.00646 1.79827 A4 1.79084 0.00173 0.00000 0.00571 0.00571 1.79656 A5 1.90687 0.00075 0.00000 0.00198 0.00197 1.90884 A6 2.09400 0.00013 0.00000 0.00104 0.00104 2.09504 A7 2.28212 -0.00088 0.00000 -0.00298 -0.00297 2.27914 A8 1.95122 -0.00035 0.00000 -0.00050 -0.00052 1.95070 A9 2.00509 -0.00215 0.00000 -0.00874 -0.00874 1.99635 A10 2.15507 0.00134 0.00000 0.00600 0.00600 2.16106 A11 2.12303 0.00081 0.00000 0.00274 0.00274 2.12577 A12 1.93012 -0.00131 0.00000 -0.00539 -0.00540 1.92472 A13 2.20842 0.00111 0.00000 0.00560 0.00559 2.21401 A14 2.14460 0.00019 0.00000 -0.00015 -0.00015 2.14445 A15 1.93140 -0.00141 0.00000 -0.00596 -0.00596 1.92544 A16 1.88525 0.00057 0.00000 0.00500 0.00501 1.89026 A17 1.90221 0.00050 0.00000 0.00109 0.00108 1.90328 A18 1.95784 0.00066 0.00000 0.00520 0.00521 1.96305 A19 1.87789 0.00012 0.00000 -0.00215 -0.00215 1.87574 A20 1.90869 -0.00044 0.00000 -0.00333 -0.00333 1.90536 A21 1.97137 0.00044 0.00000 0.00233 0.00231 1.97368 A22 2.01749 -0.00148 0.00000 -0.01145 -0.01144 2.00606 A23 2.00158 -0.00026 0.00000 0.00368 0.00369 2.00527 A24 2.12045 0.00109 0.00000 0.00590 0.00591 2.12635 A25 2.10680 -0.00002 0.00000 -0.00186 -0.00187 2.10493 A26 2.03690 -0.00020 0.00000 -0.00213 -0.00215 2.03475 A27 2.16313 0.00080 0.00000 0.00838 0.00837 2.17150 A28 1.94159 -0.00037 0.00000 -0.00133 -0.00135 1.94024 A29 2.07753 -0.00005 0.00000 -0.00393 -0.00394 2.07359 A30 2.09247 0.00048 0.00000 0.00139 0.00140 2.09387 A31 2.10162 0.00069 0.00000 0.00149 0.00149 2.10311 A32 2.08047 -0.00060 0.00000 -0.00237 -0.00237 2.07810 A33 2.10094 -0.00008 0.00000 0.00090 0.00090 2.10184 A34 2.11352 -0.00022 0.00000 -0.00024 -0.00025 2.11327 A35 2.07709 -0.00020 0.00000 -0.00010 -0.00011 2.07699 A36 2.07640 0.00045 0.00000 0.00126 0.00126 2.07766 A37 2.01479 0.00010 0.00000 0.00155 0.00152 2.01631 A38 2.07019 -0.00005 0.00000 0.00065 0.00059 2.07078 A39 2.17707 0.00001 0.00000 0.00130 0.00124 2.17831 A40 2.16290 -0.00186 0.00000 -0.00633 -0.00629 2.15660 A41 2.06803 0.00076 0.00000 0.00353 0.00349 2.07152 A42 2.13121 -0.00179 0.00000 -0.00659 -0.00663 2.12457 A43 2.07454 0.00108 0.00000 0.00491 0.00489 2.07943 A44 2.19181 -0.00081 0.00000 -0.00057 -0.00056 2.19125 A45 2.03283 0.00014 0.00000 -0.00441 -0.00442 2.02841 A46 2.14347 -0.00159 0.00000 -0.00669 -0.00670 2.13677 A47 1.93356 0.00071 0.00000 0.00304 0.00306 1.93662 A48 1.93759 0.00066 0.00000 0.00427 0.00427 1.94186 A49 1.99368 -0.00093 0.00000 -0.00342 -0.00343 1.99026 A50 2.19710 -0.00007 0.00000 -0.00040 -0.00040 2.19670 A51 2.09233 0.00100 0.00000 0.00385 0.00385 2.09618 A52 1.93439 -0.00079 0.00000 -0.00387 -0.00388 1.93051 A53 2.10414 0.00011 0.00000 0.00015 0.00016 2.10430 A54 2.24459 0.00068 0.00000 0.00370 0.00371 2.24830 A55 1.99460 0.00068 0.00000 0.00302 0.00301 1.99760 A56 2.07606 0.00052 0.00000 0.00192 0.00193 2.07798 A57 2.21248 -0.00119 0.00000 -0.00490 -0.00490 2.20758 A58 2.12200 -0.00101 0.00000 -0.00409 -0.00409 2.11791 A59 2.08641 0.00044 0.00000 0.00169 0.00169 2.08810 A60 2.07477 0.00057 0.00000 0.00240 0.00240 2.07717 A61 2.10899 -0.00037 0.00000 -0.00148 -0.00148 2.10752 A62 2.09979 0.00048 0.00000 0.00257 0.00257 2.10236 A63 2.07432 -0.00011 0.00000 -0.00107 -0.00107 2.07325 A64 2.09119 -0.00061 0.00000 -0.00256 -0.00256 2.08863 A65 2.10156 -0.00030 0.00000 -0.00249 -0.00249 2.09907 A66 2.09042 0.00091 0.00000 0.00505 0.00505 2.09547 A67 2.09137 0.00134 0.00000 0.00554 0.00554 2.09691 A68 2.09453 -0.00052 0.00000 -0.00216 -0.00216 2.09237 A69 2.09728 -0.00082 0.00000 -0.00338 -0.00338 2.09390 A70 2.09302 -0.00099 0.00000 -0.00430 -0.00430 2.08872 A71 2.08961 0.00101 0.00000 0.00537 0.00537 2.09498 A72 2.10056 -0.00002 0.00000 -0.00107 -0.00107 2.09948 A73 2.10699 0.00006 0.00000 0.00040 0.00040 2.10739 A74 2.07561 0.00065 0.00000 0.00403 0.00403 2.07964 A75 2.10058 -0.00071 0.00000 -0.00443 -0.00443 2.09615 A76 3.14075 0.00004 0.00000 0.00243 0.00243 3.14318 A77 3.14171 -0.00001 0.00000 -0.00034 -0.00034 3.14137 D1 0.01099 -0.00018 0.00000 -0.00940 -0.00940 0.00159 D2 3.13942 -0.00012 0.00000 -0.00643 -0.00645 3.13297 D3 -0.01188 0.00015 0.00000 0.00859 0.00859 -0.00328 D4 3.11921 0.00014 0.00000 0.00731 0.00732 3.12653 D5 -0.84343 -0.00013 0.00000 0.00032 0.00032 -0.84312 D6 1.70980 0.00035 0.00000 -0.00223 -0.00219 1.70761 D7 2.93331 -0.00034 0.00000 -0.00452 -0.00455 2.92876 D8 -0.00861 0.00002 0.00000 0.00033 0.00034 -0.00827 D9 3.13364 0.00005 0.00000 0.00226 0.00226 3.13590 D10 0.00863 -0.00010 0.00000 -0.00434 -0.00434 0.00429 D11 -3.12290 -0.00028 0.00000 -0.01089 -0.01092 -3.13382 D12 0.00077 -0.00013 0.00000 -0.00617 -0.00619 -0.00542 D13 3.12329 -0.00011 0.00000 -0.00423 -0.00426 3.11903 D14 0.00497 0.00007 0.00000 0.00363 0.00362 0.00860 D15 -3.13726 0.00004 0.00000 0.00175 0.00175 -3.13552 D16 -0.00626 0.00016 0.00000 0.00695 0.00693 0.00066 D17 3.12569 0.00034 0.00000 0.01326 0.01324 3.13894 D18 -3.12605 0.00012 0.00000 0.00467 0.00465 -3.12140 D19 0.00591 0.00029 0.00000 0.01098 0.01097 0.01688 D20 -0.86171 0.00039 0.00000 0.02004 0.02004 -0.84168 D21 -3.01110 0.00008 0.00000 0.01404 0.01404 -2.99706 D22 1.19999 0.00000 0.00000 0.01456 0.01456 1.21454 D23 2.25611 0.00044 0.00000 0.02252 0.02252 2.27863 D24 0.10672 0.00014 0.00000 0.01652 0.01653 0.12325 D25 -1.96538 0.00006 0.00000 0.01704 0.01704 -1.94834 D26 -0.00685 0.00015 0.00000 0.00744 0.00742 0.00057 D27 -3.13614 0.00011 0.00000 0.00470 0.00469 -3.13145 D28 -0.00270 -0.00002 0.00000 -0.00054 -0.00054 -0.00324 D29 -3.13405 -0.00007 0.00000 -0.00430 -0.00432 -3.13836 D30 1.16527 -0.00027 0.00000 -0.00128 -0.00128 1.16399 D31 -1.34898 0.00021 0.00000 0.00809 0.00809 -1.34089 D32 -2.65407 -0.00013 0.00000 0.00626 0.00627 -2.64779 D33 -3.01116 -0.00008 0.00000 0.00449 0.00449 -3.00668 D34 0.75778 0.00040 0.00000 0.01386 0.01385 0.77163 D35 -0.54731 0.00006 0.00000 0.01203 0.01204 -0.53527 D36 -0.91120 -0.00014 0.00000 0.00210 0.00209 -0.90911 D37 2.85774 0.00033 0.00000 0.01147 0.01146 2.86920 D38 1.55265 -0.00000 0.00000 0.00964 0.00964 1.56229 D39 -0.04465 0.00040 0.00000 0.01363 0.01363 -0.03102 D40 -2.59000 0.00010 0.00000 0.00493 0.00491 -2.58509 D41 2.45427 0.00058 0.00000 0.00880 0.00881 2.46307 D42 -0.09109 0.00028 0.00000 0.00010 0.00009 -0.09100 D43 0.07452 0.00034 0.00000 0.00823 0.00823 0.08275 D44 2.65918 0.00054 0.00000 0.00789 0.00790 2.66708 D45 -2.37848 -0.00006 0.00000 0.00110 0.00109 -2.37738 D46 0.20618 0.00014 0.00000 0.00076 0.00077 0.20695 D47 -2.92735 -0.00056 0.00000 -0.00670 -0.00669 -2.93404 D48 0.23284 -0.00058 0.00000 -0.00761 -0.00760 0.22524 D49 -0.30917 0.00009 0.00000 0.00425 0.00424 -0.30494 D50 2.85102 0.00007 0.00000 0.00334 0.00333 2.85435 D51 2.23595 0.00035 0.00000 -0.00113 -0.00112 2.23483 D52 -0.88704 0.00033 0.00000 -0.00204 -0.00203 -0.88908 D53 0.12020 0.00009 0.00000 -0.00655 -0.00655 0.11365 D54 3.11798 0.00028 0.00000 0.00691 0.00694 3.12492 D55 -2.45308 -0.00021 0.00000 -0.01438 -0.01441 -2.46749 D56 0.54470 -0.00003 0.00000 -0.00093 -0.00092 0.54378 D57 1.29075 -0.00027 0.00000 -0.00689 -0.00691 1.28385 D58 -1.99466 -0.00008 0.00000 0.00657 0.00658 -1.98807 D59 -0.20295 -0.00035 0.00000 -0.00441 -0.00441 -0.20736 D60 -2.55073 -0.00050 0.00000 -0.00760 -0.00760 -2.55833 D61 2.29029 -0.00038 0.00000 -0.01141 -0.01141 2.27888 D62 -0.05749 -0.00053 0.00000 -0.01460 -0.01460 -0.07209 D63 3.13938 -0.00026 0.00000 -0.00797 -0.00798 3.13140 D64 -0.19637 -0.00015 0.00000 -0.00253 -0.00253 -0.19890 D65 -0.02103 -0.00024 0.00000 -0.00709 -0.00709 -0.02812 D66 2.92641 -0.00013 0.00000 -0.00165 -0.00165 2.92476 D67 -2.81986 0.00008 0.00000 0.00387 0.00387 -2.81599 D68 0.53069 -0.00027 0.00000 -0.01335 -0.01336 0.51733 D69 0.51178 -0.00002 0.00000 -0.00143 -0.00143 0.51035 D70 -2.42085 -0.00037 0.00000 -0.01865 -0.01866 -2.43952 D71 -0.27920 0.00015 0.00000 0.00453 0.00450 -0.27469 D72 2.63893 0.00052 0.00000 0.02286 0.02285 2.66179 D73 2.73173 0.00030 0.00000 0.01149 0.01145 2.74318 D74 -0.26060 -0.00013 0.00000 -0.00339 -0.00337 -0.26397 D75 -0.10239 0.00011 0.00000 -0.00035 -0.00035 -0.10274 D76 3.02536 0.00015 0.00000 0.00271 0.00272 3.02808 D77 1.22455 -0.00014 0.00000 -0.00048 -0.00048 1.22407 D78 -1.93088 -0.00009 0.00000 0.00259 0.00258 -1.92830 D79 -2.71242 0.00003 0.00000 0.00223 0.00223 -2.71019 D80 0.41533 0.00007 0.00000 0.00529 0.00529 0.42062 D81 0.01094 -0.00011 0.00000 -0.00655 -0.00654 0.00439 D82 3.14133 -0.00005 0.00000 -0.00238 -0.00238 3.13895 D83 -3.11908 -0.00010 0.00000 -0.00511 -0.00510 -3.12418 D84 0.01132 -0.00003 0.00000 -0.00095 -0.00095 0.01038 D85 -2.96059 0.00003 0.00000 0.00159 0.00159 -2.95900 D86 0.18185 0.00003 0.00000 0.00162 0.00162 0.18347 D87 0.19267 -0.00004 0.00000 -0.00275 -0.00274 0.18992 D88 -2.94808 -0.00004 0.00000 -0.00272 -0.00271 -2.95079 D89 -3.13159 -0.00002 0.00000 -0.00076 -0.00076 -3.13235 D90 0.02363 -0.00005 0.00000 -0.00253 -0.00253 0.02110 D91 0.00916 -0.00002 0.00000 -0.00079 -0.00079 0.00837 D92 -3.11880 -0.00005 0.00000 -0.00256 -0.00256 -3.12136 D93 3.13327 0.00002 0.00000 0.00116 0.00116 3.13443 D94 -0.00809 0.00004 0.00000 0.00177 0.00177 -0.00632 D95 -0.00750 0.00003 0.00000 0.00119 0.00119 -0.00631 D96 3.13433 0.00004 0.00000 0.00180 0.00180 3.13613 D97 -0.00449 -0.00000 0.00000 -0.00015 -0.00015 -0.00464 D98 -3.13984 -0.00001 0.00000 -0.00055 -0.00055 -3.14038 D99 3.12366 0.00004 0.00000 0.00163 0.00163 3.12529 D100 -0.01168 0.00003 0.00000 0.00123 0.00123 -0.01046 D101 -0.00195 0.00002 0.00000 0.00070 0.00070 -0.00125 D102 -3.13984 0.00000 0.00000 0.00005 0.00005 -3.13979 D103 3.13343 0.00002 0.00000 0.00107 0.00107 3.13451 D104 -0.00446 0.00001 0.00000 0.00042 0.00042 -0.00403 D105 0.00359 -0.00001 0.00000 -0.00031 -0.00030 0.00328 D106 -3.13946 -0.00002 0.00000 -0.00081 -0.00081 -3.14027 D107 3.14147 0.00001 0.00000 0.00035 0.00035 -3.14137 D108 -0.00158 -0.00000 0.00000 -0.00016 -0.00016 -0.00173 D109 0.00120 -0.00001 0.00000 -0.00065 -0.00065 0.00055 D110 -3.14063 -0.00003 0.00000 -0.00127 -0.00127 3.14129 D111 -3.13893 -0.00000 0.00000 -0.00015 -0.00015 -3.13908 D112 0.00243 -0.00002 0.00000 -0.00077 -0.00077 0.00166 Item Value Threshold Converged? Maximum Force 0.003929 0.000002 NO RMS Force 0.000763 0.000001 NO Maximum Displacement 0.120145 0.000006 NO RMS Displacement 0.017186 0.000004 NO Predicted change in Energy=-2.670959D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646700 5.291458 7.266426 2 9 0 -1.129248 8.013011 3.891948 3 9 0 3.860410 9.728139 3.915508 4 8 0 3.110138 5.656606 4.842329 5 1 0 3.313551 5.424277 3.914582 6 7 0 5.313679 7.407158 0.947581 7 7 0 4.423563 6.011941 2.470464 8 7 0 4.996717 7.076331 3.084407 9 7 0 2.040004 7.528321 8.458780 10 7 0 -0.450946 9.366146 15.419615 11 6 0 4.634536 6.260009 1.190532 12 6 0 5.520692 7.893736 2.159999 13 6 0 4.951342 7.192220 4.531923 14 6 0 3.539883 6.951846 5.035975 15 6 0 2.425564 8.040508 4.916364 16 6 0 1.063369 7.561684 4.572435 17 6 0 0.102499 8.433903 4.216296 18 6 0 0.332968 9.856073 4.410869 19 6 0 1.617638 10.249568 4.344364 20 6 0 2.649200 9.411192 4.420470 21 6 0 3.071988 7.580183 6.282396 22 6 0 2.291212 6.909320 7.341942 23 6 0 1.008904 5.499788 8.844416 24 6 0 1.313827 6.742141 9.326557 25 6 0 0.935863 7.289198 10.643981 26 6 0 0.392006 6.472334 11.643343 27 6 0 0.031455 7.000927 12.871807 28 6 0 0.217486 8.366179 13.120380 29 6 0 0.766362 9.191846 12.132870 30 6 0 1.121035 8.652385 10.906930 31 6 0 -0.152358 8.918219 14.392206 32 1 0 4.288677 5.590472 0.416332 33 1 0 6.029332 8.812369 2.410896 34 1 0 0.848779 6.502396 4.628049 35 1 0 -0.487738 10.473035 4.770971 36 1 0 3.705640 8.358977 6.693873 37 1 0 0.443572 4.710003 9.317121 38 1 0 0.255943 5.410379 11.471584 39 1 0 -0.387748 6.361287 13.640063 40 1 0 0.910769 10.248577 12.327718 41 1 0 1.546223 9.285259 10.137458 42 1 0 5.329529 8.172713 4.807758 43 1 0 5.591978 6.423884 4.971483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.147800 0.000000 3 F 5.984421 5.276259 0.000000 4 O 2.855036 4.942496 4.242556 0.000000 5 H 3.745783 5.142035 4.338465 0.977787 0.000000 6 N 7.605966 7.109688 4.038259 4.805110 4.090895 7 N 5.588498 6.071129 4.026838 2.734427 1.913884 8 N 5.647802 6.249555 3.002334 2.943652 2.500304 9 N 2.565142 5.579879 5.366041 4.210372 5.167075 10 N 9.352951 11.626615 12.290781 11.760995 12.730890 11 C 6.839717 6.602414 4.478023 4.002936 3.140683 12 C 6.917750 6.872815 3.033708 4.243868 3.748101 13 C 4.691595 6.169023 2.828601 2.417539 2.487789 14 C 3.363918 4.922972 3.010977 1.378342 1.908459 15 C 3.699554 3.699578 2.430759 2.481353 2.938835 16 C 3.570965 2.339728 3.598405 2.809169 3.172476 17 C 4.643577 1.341474 3.985902 4.141399 4.411319 18 C 5.542184 2.409197 3.564350 5.053152 5.363860 19 C 5.755185 3.571030 2.342185 4.854980 5.132667 20 C 5.106533 4.063363 1.349989 3.806224 4.073423 21 C 2.870195 4.853037 3.292033 2.403206 3.211359 22 C 1.743151 4.981981 4.706226 2.913417 3.872638 23 C 1.714713 5.951045 7.092544 4.522885 5.442460 24 C 2.541541 6.092512 6.684364 4.951104 5.918204 25 C 3.987999 7.097785 7.731349 6.407184 7.376730 26 C 4.703843 8.048108 9.074664 7.369360 8.328722 27 C 6.078783 9.110951 10.115032 8.703908 9.669016 28 C 6.765008 9.332865 9.992772 9.177982 10.148257 29 C 6.298437 8.537903 8.796919 8.434643 9.392711 30 C 4.982512 7.394765 7.585604 7.050575 8.007543 31 C 8.195532 10.584382 11.248087 10.605760 11.575870 32 H 7.348009 6.877682 5.435800 4.580695 3.635415 33 H 7.428354 7.353758 2.794050 4.938866 4.595182 34 H 3.010661 2.595456 4.470240 2.423845 2.783250 35 H 6.134482 2.689970 4.493671 6.012304 6.377552 36 H 3.738546 5.598806 3.101269 3.329512 4.060869 37 H 2.447644 6.543404 8.126124 5.294374 6.159091 38 H 4.430768 8.132855 9.419634 7.221779 8.152144 39 H 6.775453 9.914825 11.133261 9.493783 10.448090 40 H 7.122591 8.962235 8.929530 9.052871 9.991401 41 H 4.919692 6.912537 6.653139 6.606917 7.533580 42 H 5.282983 6.525336 2.318139 3.355248 3.523611 43 H 4.702591 6.990393 3.877049 2.600946 2.703235 6 7 8 9 10 6 N 0.000000 7 N 2.249024 0.000000 8 N 2.185392 1.355861 0.000000 9 N 8.194495 6.621231 6.150637 0.000000 10 N 15.700583 14.236996 13.677633 7.618113 0.000000 11 C 1.355069 1.320709 2.093876 7.820974 15.426503 12 C 1.322713 2.200281 1.340609 7.205787 14.616630 13 C 3.609015 2.433357 1.452856 4.899904 12.347166 14 C 4.479801 2.871612 2.438540 3.781212 11.383126 15 C 4.949098 3.753600 3.300989 3.599960 10.970411 16 C 5.588254 4.255690 4.233323 4.007319 11.100024 17 C 6.236593 5.252182 5.203608 4.751071 11.255654 18 C 6.542096 5.939317 5.589008 4.971719 11.047490 19 C 5.768721 5.416844 4.803655 4.950960 11.301357 20 C 4.814203 4.301836 3.570361 4.497141 11.427779 21 C 5.789246 4.337853 3.766375 2.409218 9.954371 22 C 7.090204 5.392913 5.047202 1.301383 8.877175 23 C 9.193974 7.249101 7.180936 2.307993 7.766152 24 C 9.308507 7.563707 7.255329 1.377842 6.864778 25 C 10.639519 8.977852 8.583881 2.459961 5.389214 26 C 11.810847 10.030311 9.737740 3.737974 4.831660 27 C 13.048144 11.333872 10.975095 4.877214 3.509743 28 C 13.231324 11.689920 11.190420 5.074848 2.594845 29 C 12.205486 10.809672 10.210092 4.229470 3.509261 30 C 10.877384 9.436768 8.871117 2.846306 4.831657 31 C 14.591737 13.096314 12.560726 6.476403 1.159898 32 H 2.152487 2.101258 3.134919 8.572792 16.180798 33 H 2.151294 3.228690 2.129258 7.358017 14.543983 34 H 5.856601 4.204141 4.462916 4.140778 11.240473 35 H 7.594363 7.022434 6.667934 5.353575 10.706082 36 H 6.042485 4.884791 4.042314 2.565001 9.717519 37 H 10.051954 8.025714 8.073250 3.350859 7.727888 38 H 11.845778 9.937359 9.777273 4.092131 5.633358 39 H 13.953465 12.166786 11.871209 5.839660 3.492847 40 H 12.528639 11.289565 10.592304 4.862473 3.491816 41 H 10.108156 8.819098 8.156641 2.479639 5.647691 42 H 3.935390 3.309480 2.069483 4.956428 12.142886 43 H 4.151634 2.791054 2.083525 5.098779 12.423256 11 12 13 14 15 11 C 0.000000 12 C 2.096236 0.000000 13 C 3.483429 2.538170 0.000000 14 C 4.057626 3.616905 1.517915 0.000000 15 C 4.683113 4.147157 2.692014 1.562433 0.000000 16 C 5.087717 5.079158 3.905699 2.592276 1.484296 17 C 5.866891 5.820391 5.015244 3.831967 2.457943 18 C 6.465735 5.985788 5.332930 4.371452 2.816160 19 C 5.913113 5.055218 4.527266 3.879217 2.420718 20 C 4.929910 3.957003 3.199393 2.687107 1.474686 21 C 5.487394 4.805063 2.597430 1.472175 1.579813 22 C 6.614575 6.184751 3.879759 2.622684 2.679751 23 C 8.503239 8.412411 6.083153 4.797766 4.887922 24 C 8.800821 8.389484 6.035114 4.838223 4.729855 25 C 10.203289 9.662509 7.313736 6.192291 5.965675 26 C 11.282970 10.874633 8.478095 7.334602 7.200472 27 C 12.577340 12.069452 9.684810 8.585554 8.372668 28 C 12.894477 12.185120 9.876698 8.854166 8.502208 29 C 11.970513 11.124159 8.904322 7.942036 7.493764 30 C 10.605495 9.820455 7.579185 6.573490 6.161418 31 C 14.292117 13.522572 11.236191 10.248821 9.859393 32 H 1.080409 3.140582 4.465737 4.873923 5.451985 33 H 3.154249 1.079607 2.878489 4.068161 4.456487 34 H 5.119300 5.463870 4.161264 2.758704 2.221523 35 H 7.537030 7.040681 6.356452 5.356373 3.798112 36 H 5.962825 4.905801 2.754473 2.180853 2.213495 37 H 9.274057 9.334758 7.027056 5.739444 5.864062 38 H 11.206871 10.981360 8.566249 7.387655 7.388894 39 H 13.424768 13.001921 10.590304 9.476570 9.318661 40 H 12.402097 11.409609 9.297417 8.423194 7.880250 41 H 9.936664 9.020676 6.884597 5.953539 5.438977 42 H 4.150395 2.669270 1.086498 2.178401 2.909001 43 H 3.903734 3.173325 1.092688 2.119905 3.555656 16 17 18 19 20 16 C 0.000000 17 C 1.345686 0.000000 18 C 2.413256 1.453802 0.000000 19 C 2.753898 2.368267 1.345228 0.000000 20 C 2.441031 2.735410 2.358589 1.331461 0.000000 21 C 2.637965 3.716917 4.022999 3.605097 2.645395 22 C 3.098926 4.109072 4.594481 4.538329 3.862967 23 C 4.743860 5.554287 6.252236 6.571259 6.128699 24 C 4.830741 5.517621 5.901072 6.100541 5.742538 25 C 6.078995 6.581792 6.767867 6.993840 6.794886 26 C 7.185761 7.687171 7.985103 8.309319 8.117987 27 C 8.382056 8.773616 8.934777 9.262124 9.169900 28 C 8.627287 8.905084 8.836781 9.084384 9.093608 29 C 7.739885 7.980435 7.762624 7.905965 7.941933 30 C 6.427968 6.771243 6.653474 6.772362 6.707103 31 C 9.987295 10.190616 10.037041 10.289048 10.369535 32 H 5.617960 6.328420 7.056862 6.653649 5.772253 33 H 5.558530 6.207258 6.126807 5.026617 3.977721 34 H 1.082235 2.111206 3.400055 3.835742 3.427200 35 H 3.304741 2.194107 1.088060 2.159755 3.330277 36 H 3.481060 4.373400 4.339162 3.668008 2.718747 37 H 5.570303 6.324727 7.110947 7.536148 7.137448 38 H 7.271747 7.861580 8.344089 8.721768 8.452952 39 H 9.261132 9.661442 9.894998 10.273769 10.174766 40 H 8.208964 8.351138 7.947604 8.014588 8.139283 41 H 5.845797 6.153804 5.881466 5.873239 5.823776 42 H 4.316116 5.266867 5.287423 4.278574 2.977916 43 H 4.686377 5.894477 6.304870 5.551983 4.229369 21 22 23 24 25 21 C 0.000000 22 C 1.477262 0.000000 23 C 3.892083 2.426629 0.000000 24 C 3.613912 2.218542 1.367070 0.000000 25 C 4.865298 3.589533 2.538850 1.475715 0.000000 26 C 6.095030 4.722288 3.026616 2.507997 1.400633 27 C 7.280159 5.974471 4.407800 3.778921 2.421624 28 C 7.451442 6.309764 5.208301 4.269959 2.794370 29 C 6.491642 5.521602 4.950157 3.765125 2.421898 30 C 5.132460 4.137237 3.769006 2.486720 1.400610 31 C 8.829256 7.727414 6.619076 5.704893 4.229317 32 H 6.312684 7.327570 9.044210 9.464047 10.896414 33 H 5.025204 6.473820 8.807274 8.622540 9.800365 34 H 2.973406 3.100227 4.336890 4.727549 6.067790 35 H 4.829560 5.199281 6.600461 6.157806 6.830499 36 H 1.085057 2.126524 4.480199 3.907167 4.941603 37 H 4.935186 3.485987 1.080189 2.210660 2.941965 38 H 6.290137 4.841807 2.734402 2.737489 2.162678 39 H 8.221359 6.866112 5.068633 4.652605 3.404331 40 H 6.952490 6.157453 5.890163 4.632981 3.404926 41 H 4.482940 3.743662 4.036144 2.679369 2.147874 42 H 2.760822 4.153266 6.488986 6.212241 7.358423 43 H 3.066899 4.092649 6.071090 6.113144 7.389547 26 27 28 29 30 26 C 0.000000 27 C 1.385110 0.000000 28 C 2.408058 1.400111 0.000000 29 C 2.788463 2.426158 1.399345 0.000000 30 C 2.413797 2.788412 2.407836 1.385547 0.000000 31 C 3.719533 2.453856 1.434947 2.454285 3.720127 32 H 11.916690 13.238284 13.626150 12.753582 11.378133 33 H 11.067669 12.193707 12.193017 11.061628 9.813234 34 H 7.030213 8.299162 8.717333 7.972595 6.642358 35 H 8.000567 8.828853 8.639954 7.577056 6.599463 36 H 6.247948 7.315108 7.312131 6.238246 4.951375 37 H 2.918866 4.248995 5.280484 5.302787 4.304512 38 H 1.084325 2.130929 3.384783 3.872637 3.402620 39 H 2.146447 1.084014 2.157770 3.408176 3.872412 40 H 3.872660 3.408292 2.156937 1.084204 2.147249 41 H 3.393001 3.871610 3.392355 2.144429 1.083236 42 H 8.602072 9.719648 9.760639 8.690131 7.425725 43 H 8.459065 9.678198 9.952999 9.068277 7.757904 31 32 33 34 35 31 C 0.000000 32 H 15.037344 0.000000 33 H 13.482443 4.169986 0.000000 34 H 10.108275 5.513897 6.090145 0.000000 35 H 9.751825 8.100397 7.127409 4.191978 0.000000 36 H 8.629092 6.885642 4.893771 3.984492 5.074566 37 H 6.619720 9.735713 9.783969 5.036294 7.399146 38 H 4.582759 11.769196 11.269499 6.955424 8.431000 39 H 2.675636 14.047425 13.163620 9.097543 9.776363 40 H 2.676229 13.228352 11.251921 8.562862 7.688344 41 H 4.595952 10.755128 8.945482 6.211629 5.860631 42 H 11.066548 5.199612 2.577563 4.785329 6.255672 43 H 11.312344 4.810672 3.528845 4.756264 7.307447 36 37 38 39 40 36 H 0.000000 37 H 5.553155 0.000000 38 H 6.589473 2.273201 0.000000 39 H 8.306391 4.701665 2.453744 0.000000 40 H 6.566742 6.321215 4.956805 4.303419 0.000000 41 H 4.168856 4.777212 4.296441 4.955613 2.475686 42 H 2.495824 7.496485 8.819203 10.676053 8.965737 43 H 3.204603 6.951837 8.470642 10.531159 9.521354 41 42 43 41 H 0.000000 42 H 6.629997 0.000000 43 H 7.158415 1.775976 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3231314 0.0641092 0.0618255 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.3155749589 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.2814924809 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.014381 -0.006195 0.004875 Rot= 1.000000 0.000140 -0.000117 -0.000695 Ang= 0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3054. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2523 819. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2678. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1928 11. Error on total polarization charges = 0.00962 SCF Done: E(RwB97XD) = -1754.31383438 A.U. after 12 cycles NFock= 12 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 0.000566071 -0.000501212 0.000133173 2 9 -0.000740872 -0.000428204 0.000021932 3 9 -0.000291947 -0.000954048 0.000297396 4 8 0.000166631 0.000183081 0.000864383 5 1 -0.000081185 0.000212184 -0.000194842 6 7 0.000535456 0.000470360 -0.001661466 7 7 -0.000501535 0.000167509 0.000871568 8 7 0.000114202 -0.000932732 -0.001485715 9 7 -0.000007710 0.000097873 0.000660135 10 7 -0.000045858 -0.000010781 0.000135772 11 6 0.001002091 0.001346987 0.001360487 12 6 -0.001050221 -0.000790582 0.000265804 13 6 -0.000707441 0.000078311 -0.000175218 14 6 0.000409118 -0.001490904 0.000495785 15 6 -0.000585142 0.002526879 -0.001257451 16 6 0.000173182 -0.000569562 0.000018047 17 6 0.000973055 0.001305249 0.000428321 18 6 -0.000875978 -0.002132174 -0.000399410 19 6 0.000348502 0.003533822 0.000010894 20 6 0.000904883 -0.002608380 0.000411706 21 6 0.000207695 -0.000876121 0.000455960 22 6 -0.000794352 -0.000286617 -0.000170371 23 6 -0.000240034 0.000373580 -0.000427545 24 6 0.000511845 0.000265343 -0.000077849 25 6 0.000024638 0.000377871 0.000009947 26 6 0.000099571 -0.000045356 -0.000255315 27 6 -0.000061538 0.000330007 0.000338129 28 6 0.000009499 -0.000330687 -0.000201502 29 6 -0.000150442 0.000215867 0.000441035 30 6 0.000012977 -0.000661275 -0.000302308 31 6 0.000030204 0.000149379 -0.000017059 32 1 0.000063786 0.000141720 0.000124941 33 1 -0.000037790 0.000009130 -0.000066266 34 1 -0.000014710 0.000119038 -0.000122181 35 1 0.000007432 0.000071207 -0.000128875 36 1 0.000004515 0.000096900 -0.000210378 37 1 0.000025131 -0.000012698 -0.000219949 38 1 -0.000003079 0.000053894 0.000034457 39 1 0.000021353 0.000043651 -0.000025416 40 1 -0.000010879 -0.000089214 -0.000015747 41 1 0.000009218 0.000030595 -0.000041587 42 1 -0.000162468 0.000383758 -0.000118614 43 1 0.000142123 0.000136352 0.000195192 ------------------------------------------------------------------- Cartesian Forces: Max 0.003533822 RMS 0.000696374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002110317 RMS 0.000464389 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= -2.03D-04 DEPred=-2.67D-04 R= 7.58D-01 TightC=F SS= 1.41D+00 RLast= 8.94D-02 DXNew= 5.0454D-01 2.6820D-01 Trust test= 7.58D-01 RLast= 8.94D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00514 0.00996 0.01068 0.01089 0.01213 Eigenvalues --- 0.01433 0.01563 0.01612 0.01612 0.01643 Eigenvalues --- 0.01714 0.01768 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 0.02477 Eigenvalues --- 0.02496 0.02522 0.02536 0.02555 0.02592 Eigenvalues --- 0.02710 0.02837 0.04538 0.04564 0.05099 Eigenvalues --- 0.05631 0.09125 0.09167 0.11237 0.12597 Eigenvalues --- 0.14405 0.15751 0.15882 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16074 0.17709 0.19403 0.20515 0.21276 Eigenvalues --- 0.22015 0.22132 0.22641 0.22952 0.23284 Eigenvalues --- 0.23458 0.23807 0.23953 0.24159 0.24495 Eigenvalues --- 0.24631 0.24910 0.24969 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.30096 0.30500 0.30539 Eigenvalues --- 0.31251 0.32614 0.33325 0.34076 0.34736 Eigenvalues --- 0.34906 0.34991 0.35073 0.35214 0.35317 Eigenvalues --- 0.35398 0.35420 0.35467 0.35581 0.35723 Eigenvalues --- 0.35898 0.35951 0.35966 0.36774 0.37939 Eigenvalues --- 0.40247 0.41924 0.42536 0.45714 0.45971 Eigenvalues --- 0.46749 0.46799 0.47939 0.48310 0.49295 Eigenvalues --- 0.49736 0.50070 0.51597 0.52403 0.54099 Eigenvalues --- 0.54808 0.55317 0.56854 0.58031 0.60524 Eigenvalues --- 0.62294 0.64178 1.28144 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.17825359D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.20683 -0.20683 Iteration 1 RMS(Cart)= 0.02310197 RMS(Int)= 0.00010481 Iteration 2 RMS(Cart)= 0.00026270 RMS(Int)= 0.00000655 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29408 -0.00011 -0.00005 -0.00027 -0.00031 3.29377 R2 3.24034 -0.00012 -0.00044 -0.00065 -0.00109 3.23925 R3 2.53502 0.00081 0.00090 0.00186 0.00276 2.53778 R4 2.55111 -0.00060 -0.00080 -0.00152 -0.00232 2.54879 R5 1.84775 0.00012 -0.00118 -0.00074 -0.00193 1.84582 R6 2.60469 -0.00049 -0.00004 -0.00084 -0.00089 2.60380 R7 2.56071 -0.00025 0.00074 0.00024 0.00098 2.56169 R8 2.49956 -0.00027 0.00136 0.00073 0.00209 2.50166 R9 2.56221 -0.00148 0.00026 -0.00207 -0.00182 2.56039 R10 2.49578 0.00029 -0.00028 0.00017 -0.00010 2.49567 R11 2.53338 -0.00002 -0.00096 -0.00082 -0.00178 2.53161 R12 2.74550 0.00056 0.00039 0.00151 0.00190 2.74740 R13 2.45926 0.00033 0.00038 0.00072 0.00111 2.46036 R14 2.60374 -0.00058 0.00071 -0.00041 0.00030 2.60405 R15 2.19189 0.00013 0.00023 0.00026 0.00049 2.19238 R16 2.04168 -0.00020 -0.00007 -0.00050 -0.00057 2.04110 R17 2.04016 -0.00003 -0.00020 -0.00022 -0.00042 2.03974 R18 2.86844 -0.00018 -0.00006 -0.00052 -0.00057 2.86787 R19 2.05318 0.00026 -0.00044 0.00025 -0.00019 2.05299 R20 2.06488 0.00007 -0.00065 -0.00035 -0.00101 2.06387 R21 2.95257 -0.00034 0.00140 0.00134 0.00272 2.95530 R22 2.78201 -0.00004 -0.00083 -0.00120 -0.00203 2.77998 R23 2.80491 -0.00046 -0.00073 -0.00204 -0.00277 2.80214 R24 2.78675 -0.00169 -0.00049 -0.00453 -0.00502 2.78173 R25 2.98541 0.00092 0.00041 0.00253 0.00294 2.98836 R26 2.54298 -0.00003 -0.00002 -0.00010 -0.00013 2.54285 R27 2.04513 -0.00012 -0.00008 -0.00034 -0.00042 2.04471 R28 2.74729 -0.00051 -0.00052 -0.00124 -0.00176 2.74553 R29 2.54211 0.00142 0.00087 0.00292 0.00378 2.54590 R30 2.05614 -0.00001 -0.00016 -0.00014 -0.00030 2.05584 R31 2.51610 0.00176 0.00095 0.00318 0.00414 2.52024 R32 2.79162 -0.00001 0.00007 0.00004 0.00010 2.79173 R33 2.05046 -0.00001 -0.00034 -0.00029 -0.00063 2.04983 R34 2.58339 0.00024 -0.00006 0.00030 0.00024 2.58363 R35 2.04126 -0.00010 -0.00019 -0.00038 -0.00057 2.04069 R36 2.78870 0.00013 0.00006 0.00036 0.00042 2.78912 R37 2.64681 0.00001 0.00039 0.00032 0.00071 2.64753 R38 2.64677 -0.00041 0.00050 -0.00035 0.00014 2.64691 R39 2.61748 0.00035 -0.00023 0.00042 0.00019 2.61767 R40 2.04908 -0.00006 -0.00041 -0.00046 -0.00087 2.04821 R41 2.64583 -0.00028 0.00043 -0.00015 0.00028 2.64610 R42 2.04849 -0.00005 -0.00028 -0.00034 -0.00063 2.04786 R43 2.64438 -0.00014 0.00029 -0.00002 0.00027 2.64465 R44 2.71166 0.00016 -0.00044 -0.00002 -0.00046 2.71120 R45 2.61830 0.00041 -0.00027 0.00047 0.00020 2.61850 R46 2.04885 -0.00009 -0.00024 -0.00040 -0.00064 2.04821 R47 2.04702 0.00005 -0.00028 -0.00010 -0.00038 2.04664 A1 1.55569 -0.00042 0.00101 -0.00056 0.00042 1.55612 A2 1.86682 -0.00035 0.00010 -0.00169 -0.00159 1.86524 A3 1.79827 -0.00165 0.00134 -0.00439 -0.00305 1.79522 A4 1.79656 -0.00096 0.00118 -0.00254 -0.00136 1.79519 A5 1.90884 0.00030 0.00041 0.00099 0.00139 1.91023 A6 2.09504 0.00054 0.00021 0.00206 0.00228 2.09732 A7 2.27914 -0.00085 -0.00061 -0.00313 -0.00374 2.27540 A8 1.95070 -0.00020 -0.00011 -0.00076 -0.00088 1.94982 A9 1.99635 0.00148 -0.00181 0.00398 0.00216 1.99851 A10 2.16106 -0.00076 0.00124 -0.00183 -0.00059 2.16047 A11 2.12577 -0.00072 0.00057 -0.00213 -0.00157 2.12420 A12 1.92472 0.00083 -0.00112 0.00200 0.00087 1.92559 A13 2.21401 -0.00048 0.00116 -0.00084 0.00031 2.21432 A14 2.14445 -0.00035 -0.00003 -0.00115 -0.00119 2.14327 A15 1.92544 0.00104 -0.00123 0.00303 0.00178 1.92722 A16 1.89026 -0.00061 0.00104 -0.00485 -0.00381 1.88645 A17 1.90328 0.00002 0.00022 0.00449 0.00470 1.90799 A18 1.96305 -0.00051 0.00108 -0.00408 -0.00300 1.96005 A19 1.87574 -0.00009 -0.00045 0.00245 0.00199 1.87773 A20 1.90536 0.00016 -0.00069 -0.00072 -0.00140 1.90396 A21 1.97368 0.00096 0.00048 0.00504 0.00550 1.97919 A22 2.00606 0.00063 -0.00237 0.00202 -0.00035 2.00571 A23 2.00527 -0.00029 0.00076 -0.00039 0.00037 2.00564 A24 2.12635 -0.00168 0.00122 -0.00983 -0.00860 2.11775 A25 2.10493 -0.00046 -0.00039 -0.00024 -0.00063 2.10430 A26 2.03475 0.00048 -0.00044 0.00276 0.00230 2.03706 A27 2.17150 -0.00093 0.00173 -0.00727 -0.00553 2.16597 A28 1.94024 0.00041 -0.00028 0.00166 0.00137 1.94161 A29 2.07359 0.00001 -0.00082 0.00070 -0.00012 2.07347 A30 2.09387 -0.00017 0.00029 0.00200 0.00229 2.09616 A31 2.10311 -0.00040 0.00031 -0.00204 -0.00174 2.10137 A32 2.07810 0.00027 -0.00049 0.00112 0.00063 2.07872 A33 2.10184 0.00013 0.00019 0.00094 0.00113 2.10297 A34 2.11327 -0.00047 -0.00005 -0.00162 -0.00168 2.11160 A35 2.07699 -0.00001 -0.00002 -0.00006 -0.00009 2.07690 A36 2.07766 0.00049 0.00026 0.00188 0.00214 2.07980 A37 2.01631 0.00062 0.00031 0.00346 0.00376 2.02007 A38 2.07078 -0.00024 0.00012 -0.00115 -0.00104 2.06974 A39 2.17831 -0.00037 0.00026 -0.00162 -0.00138 2.17693 A40 2.15660 -0.00211 -0.00130 -0.00714 -0.00843 2.14817 A41 2.07152 -0.00165 0.00072 -0.00496 -0.00425 2.06728 A42 2.12457 0.00050 -0.00137 0.00036 -0.00102 2.12355 A43 2.07943 0.00115 0.00101 0.00434 0.00535 2.08478 A44 2.19125 0.00068 -0.00012 0.00049 0.00038 2.19164 A45 2.02841 -0.00067 -0.00091 -0.00055 -0.00147 2.02694 A46 2.13677 0.00098 -0.00138 0.00029 -0.00109 2.13568 A47 1.93662 -0.00095 0.00063 -0.00274 -0.00210 1.93452 A48 1.94186 0.00006 0.00088 0.00116 0.00204 1.94390 A49 1.99026 0.00038 -0.00071 0.00075 0.00002 1.99028 A50 2.19670 -0.00008 -0.00008 -0.00037 -0.00045 2.19625 A51 2.09618 -0.00031 0.00080 -0.00044 0.00036 2.09654 A52 1.93051 0.00037 -0.00080 0.00061 -0.00022 1.93030 A53 2.10430 -0.00038 0.00003 -0.00152 -0.00149 2.10281 A54 2.24830 0.00001 0.00077 0.00101 0.00177 2.25007 A55 1.99760 -0.00013 0.00062 -0.00008 0.00053 1.99813 A56 2.07798 -0.00011 0.00040 -0.00000 0.00040 2.07838 A57 2.20758 0.00024 -0.00101 0.00006 -0.00095 2.20662 A58 2.11791 0.00022 -0.00085 0.00006 -0.00078 2.11713 A59 2.08810 -0.00010 0.00035 -0.00003 0.00032 2.08843 A60 2.07717 -0.00012 0.00050 -0.00004 0.00046 2.07763 A61 2.10752 0.00005 -0.00031 -0.00005 -0.00036 2.10716 A62 2.10236 0.00000 0.00053 0.00047 0.00100 2.10336 A63 2.07325 -0.00005 -0.00022 -0.00041 -0.00064 2.07261 A64 2.08863 0.00002 -0.00053 -0.00035 -0.00088 2.08775 A65 2.09907 0.00001 -0.00052 -0.00034 -0.00086 2.09821 A66 2.09547 -0.00003 0.00104 0.00069 0.00174 2.09721 A67 2.09691 -0.00005 0.00115 0.00073 0.00188 2.09879 A68 2.09237 0.00007 -0.00045 -0.00011 -0.00056 2.09181 A69 2.09390 -0.00002 -0.00070 -0.00062 -0.00132 2.09258 A70 2.08872 -0.00000 -0.00089 -0.00073 -0.00162 2.08710 A71 2.09498 0.00000 0.00111 0.00089 0.00200 2.09698 A72 2.09948 -0.00000 -0.00022 -0.00016 -0.00038 2.09910 A73 2.10739 0.00011 0.00008 0.00043 0.00051 2.10790 A74 2.07964 -0.00006 0.00083 0.00046 0.00130 2.08094 A75 2.09615 -0.00005 -0.00092 -0.00089 -0.00181 2.09434 A76 3.14318 -0.00014 0.00050 -0.00655 -0.00605 3.13713 A77 3.14137 0.00002 -0.00007 0.00071 0.00064 3.14201 D1 0.00159 0.00033 -0.00194 0.01328 0.01134 0.01293 D2 3.13297 0.00019 -0.00133 0.00619 0.00486 3.13783 D3 -0.00328 -0.00031 0.00178 -0.01275 -0.01097 -0.01425 D4 3.12653 -0.00012 0.00151 -0.00500 -0.00350 3.12303 D5 -0.84312 0.00017 0.00007 -0.00066 -0.00058 -0.84369 D6 1.70761 -0.00058 -0.00045 -0.00827 -0.00872 1.69888 D7 2.92876 0.00006 -0.00094 -0.00663 -0.00759 2.92117 D8 -0.00827 0.00003 0.00007 0.00142 0.00150 -0.00678 D9 3.13590 -0.00007 0.00047 -0.00259 -0.00212 3.13378 D10 0.00429 0.00012 -0.00090 0.00358 0.00268 0.00697 D11 -3.13382 -0.00002 -0.00226 -0.00228 -0.00456 -3.13838 D12 -0.00542 0.00023 -0.00128 0.00758 0.00629 0.00087 D13 3.11903 0.00013 -0.00088 0.00346 0.00256 3.12159 D14 0.00860 -0.00016 0.00075 -0.00559 -0.00484 0.00375 D15 -3.13552 -0.00006 0.00036 -0.00167 -0.00131 -3.13683 D16 0.00066 -0.00023 0.00143 -0.00730 -0.00587 -0.00521 D17 3.13894 -0.00010 0.00274 -0.00171 0.00102 3.13996 D18 -3.12140 -0.00013 0.00096 -0.00267 -0.00172 -3.12312 D19 0.01688 0.00001 0.00227 0.00291 0.00517 0.02205 D20 -0.84168 -0.00028 0.00414 -0.00238 0.00176 -0.83991 D21 -2.99706 0.00009 0.00290 0.00397 0.00687 -2.99018 D22 1.21454 0.00024 0.00301 0.00508 0.00809 1.22264 D23 2.27863 -0.00040 0.00466 -0.00743 -0.00278 2.27585 D24 0.12325 -0.00002 0.00342 -0.00109 0.00233 0.12557 D25 -1.94834 0.00012 0.00352 0.00002 0.00355 -1.94479 D26 0.00057 -0.00025 0.00154 -0.00984 -0.00831 -0.00773 D27 -3.13145 -0.00012 0.00097 -0.00320 -0.00223 -3.13368 D28 -0.00324 0.00000 -0.00011 -0.00037 -0.00048 -0.00372 D29 -3.13836 0.00009 -0.00089 0.00400 0.00311 -3.13526 D30 1.16399 0.00039 -0.00026 0.01764 0.01737 1.18136 D31 -1.34089 0.00023 0.00167 0.02083 0.02251 -1.31838 D32 -2.64779 0.00062 0.00130 0.02411 0.02542 -2.62238 D33 -3.00668 -0.00000 0.00093 0.01080 0.01172 -2.99496 D34 0.77163 -0.00016 0.00287 0.01399 0.01685 0.78848 D35 -0.53527 0.00023 0.00249 0.01726 0.01976 -0.51551 D36 -0.90911 -0.00017 0.00043 0.00907 0.00949 -0.89962 D37 2.86920 -0.00033 0.00237 0.01225 0.01462 2.88382 D38 1.56229 0.00006 0.00199 0.01553 0.01753 1.57982 D39 -0.03102 -0.00016 0.00282 0.00005 0.00286 -0.02816 D40 -2.58509 -0.00025 0.00102 0.00482 0.00583 -2.57926 D41 2.46307 0.00010 0.00182 -0.00230 -0.00047 2.46261 D42 -0.09100 0.00000 0.00002 0.00248 0.00251 -0.08849 D43 0.08275 -0.00016 0.00170 -0.00252 -0.00082 0.08193 D44 2.66708 -0.00004 0.00163 0.00014 0.00177 2.66885 D45 -2.37738 -0.00083 0.00023 -0.01103 -0.01080 -2.38818 D46 0.20695 -0.00072 0.00016 -0.00837 -0.00821 0.19874 D47 -2.93404 0.00028 -0.00138 0.00678 0.00540 -2.92864 D48 0.22524 0.00022 -0.00157 0.00588 0.00431 0.22955 D49 -0.30494 -0.00009 0.00088 -0.00043 0.00045 -0.30449 D50 2.85435 -0.00015 0.00069 -0.00133 -0.00064 2.85370 D51 2.23483 0.00024 -0.00023 0.00692 0.00669 2.24152 D52 -0.88908 0.00018 -0.00042 0.00602 0.00560 -0.88347 D53 0.11365 0.00027 -0.00135 -0.00151 -0.00286 0.11079 D54 3.12492 0.00029 0.00144 -0.00374 -0.00229 3.12263 D55 -2.46749 0.00013 -0.00298 0.00253 -0.00045 -2.46794 D56 0.54378 0.00014 -0.00019 0.00030 0.00012 0.54390 D57 1.28385 -0.00028 -0.00143 -0.00440 -0.00584 1.27800 D58 -1.98807 -0.00026 0.00136 -0.00663 -0.00527 -1.99334 D59 -0.20736 0.00017 -0.00091 0.00205 0.00114 -0.20622 D60 -2.55833 0.00012 -0.00157 0.00327 0.00169 -2.55664 D61 2.27888 0.00073 -0.00236 0.00988 0.00752 2.28640 D62 -0.07209 0.00069 -0.00302 0.01109 0.00807 -0.06402 D63 3.13140 0.00009 -0.00165 0.00226 0.00060 3.13200 D64 -0.19890 0.00020 -0.00052 0.00341 0.00289 -0.19601 D65 -0.02812 0.00016 -0.00147 0.00317 0.00170 -0.02642 D66 2.92476 0.00026 -0.00034 0.00432 0.00399 2.92875 D67 -2.81599 -0.00009 0.00080 -0.00343 -0.00264 -2.81863 D68 0.51733 -0.00008 -0.00276 -0.00698 -0.00975 0.50759 D69 0.51035 -0.00014 -0.00030 -0.00439 -0.00470 0.50565 D70 -2.43952 -0.00013 -0.00386 -0.00793 -0.01181 -2.45132 D71 -0.27469 0.00008 0.00093 0.00370 0.00462 -0.27007 D72 2.66179 0.00009 0.00473 0.00761 0.01232 2.67411 D73 2.74318 -0.00012 0.00237 -0.00398 -0.00161 2.74157 D74 -0.26397 0.00003 -0.00070 -0.00128 -0.00198 -0.26595 D75 -0.10274 -0.00001 -0.00007 0.01212 0.01205 -0.09069 D76 3.02808 -0.00015 0.00056 0.00463 0.00520 3.03327 D77 1.22407 0.00044 -0.00010 0.01277 0.01266 1.23673 D78 -1.92830 0.00029 0.00053 0.00528 0.00582 -1.92249 D79 -2.71019 0.00009 0.00046 0.01002 0.01048 -2.69971 D80 0.42062 -0.00005 0.00109 0.00254 0.00363 0.42425 D81 0.00439 0.00025 -0.00135 0.01034 0.00898 0.01338 D82 3.13895 0.00015 -0.00049 0.00558 0.00509 -3.13914 D83 -3.12418 0.00004 -0.00106 0.00179 0.00073 -3.12345 D84 0.01038 -0.00005 -0.00020 -0.00296 -0.00316 0.00722 D85 -2.95900 -0.00004 0.00033 -0.00186 -0.00153 -2.96052 D86 0.18347 -0.00005 0.00034 -0.00219 -0.00185 0.18162 D87 0.18992 0.00006 -0.00057 0.00309 0.00252 0.19245 D88 -2.95079 0.00005 -0.00056 0.00276 0.00220 -2.94859 D89 -3.13235 -0.00001 -0.00016 -0.00047 -0.00062 -3.13297 D90 0.02110 -0.00000 -0.00052 -0.00063 -0.00115 0.01995 D91 0.00837 -0.00000 -0.00016 -0.00014 -0.00030 0.00807 D92 -3.12136 0.00000 -0.00053 -0.00030 -0.00083 -3.12219 D93 3.13443 0.00000 0.00024 0.00033 0.00057 3.13500 D94 -0.00632 0.00001 0.00037 0.00070 0.00107 -0.00525 D95 -0.00631 -0.00000 0.00025 0.00000 0.00025 -0.00606 D96 3.13613 0.00000 0.00037 0.00038 0.00075 3.13688 D97 -0.00464 0.00000 -0.00003 0.00006 0.00003 -0.00461 D98 -3.14038 0.00000 -0.00011 0.00009 -0.00002 -3.14041 D99 3.12529 -0.00000 0.00034 0.00022 0.00056 3.12585 D100 -0.01046 0.00000 0.00025 0.00025 0.00050 -0.00995 D101 -0.00125 0.00000 0.00015 0.00015 0.00029 -0.00096 D102 -3.13979 0.00001 0.00001 0.00025 0.00026 -3.13953 D103 3.13451 -0.00000 0.00022 0.00012 0.00034 3.13485 D104 -0.00403 0.00000 0.00009 0.00022 0.00031 -0.00373 D105 0.00328 -0.00001 -0.00006 -0.00028 -0.00034 0.00294 D106 -3.14027 0.00000 -0.00017 -0.00006 -0.00023 -3.14050 D107 -3.14137 -0.00001 0.00007 -0.00038 -0.00031 3.14151 D108 -0.00173 -0.00000 -0.00003 -0.00016 -0.00019 -0.00193 D109 0.00055 0.00001 -0.00014 0.00020 0.00007 0.00062 D110 3.14129 0.00000 -0.00026 -0.00017 -0.00043 3.14086 D111 -3.13908 0.00000 -0.00003 -0.00002 -0.00005 -3.13913 D112 0.00166 -0.00001 -0.00016 -0.00039 -0.00055 0.00111 Item Value Threshold Converged? Maximum Force 0.002110 0.000002 NO RMS Force 0.000464 0.000001 NO Maximum Displacement 0.129855 0.000006 NO RMS Displacement 0.023101 0.000004 NO Predicted change in Energy=-1.096372D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.665821 5.273797 7.285785 2 9 0 -1.122537 8.007532 3.903035 3 9 0 3.878383 9.682909 3.908384 4 8 0 3.112520 5.635318 4.852324 5 1 0 3.307522 5.404784 3.923398 6 7 0 5.289796 7.463851 0.946338 7 7 0 4.404345 6.038527 2.446789 8 7 0 4.985439 7.087053 3.078195 9 7 0 2.048990 7.520018 8.464474 10 7 0 -0.469226 9.380922 15.410282 11 6 0 4.611081 6.312205 1.171451 12 6 0 5.502279 7.924425 2.169132 13 6 0 4.952225 7.175923 4.528957 14 6 0 3.545577 6.929467 5.042517 15 6 0 2.432505 8.021289 4.921266 16 6 0 1.068366 7.547939 4.583861 17 6 0 0.113693 8.424329 4.221607 18 6 0 0.353627 9.846193 4.399276 19 6 0 1.641629 10.235282 4.330806 20 6 0 2.664712 9.383917 4.415107 21 6 0 3.082308 7.561322 6.287619 22 6 0 2.301240 6.895552 7.350234 23 6 0 1.013918 5.493873 8.855768 24 6 0 1.320161 6.737654 9.333731 25 6 0 0.936503 7.290821 10.647202 26 6 0 0.387849 6.477542 11.647395 27 6 0 0.022524 7.011128 12.872396 28 6 0 0.208872 8.377494 13.115375 29 6 0 0.761981 9.200266 12.127609 30 6 0 1.121207 8.655051 10.905429 31 6 0 -0.165386 8.934918 14.383283 32 1 0 4.259099 5.659189 0.386399 33 1 0 6.015647 8.835018 2.438102 34 1 0 0.847321 6.490688 4.647989 35 1 0 -0.465741 10.473273 4.744152 36 1 0 3.718793 8.340155 6.693735 37 1 0 0.446506 4.706119 9.328680 38 1 0 0.251139 5.415492 11.479687 39 1 0 -0.400108 6.374183 13.640545 40 1 0 0.906418 10.257485 12.317856 41 1 0 1.549182 9.285730 10.135982 42 1 0 5.330521 8.153115 4.815732 43 1 0 5.598299 6.404249 4.953115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.166357 0.000000 3 F 5.978506 5.274100 0.000000 4 O 2.854008 4.946136 4.226177 0.000000 5 H 3.744060 5.138107 4.316071 0.976768 0.000000 6 N 7.623523 7.082066 3.961063 4.831231 4.126990 7 N 5.612504 6.045168 3.961618 2.760071 1.945514 8 N 5.657877 6.231775 2.941642 2.960219 2.521865 9 N 2.565470 5.577005 5.364955 4.210797 5.165219 10 N 9.350634 11.607314 12.299860 11.761331 12.728786 11 C 6.865706 6.573436 4.403327 4.031462 3.177403 12 C 6.922743 6.848468 2.958767 4.260338 3.773990 13 C 4.692401 6.163285 2.797004 2.421269 2.491722 14 C 3.362585 4.924625 2.996408 1.377873 1.906242 15 C 3.705059 3.698015 2.424351 2.481941 2.933853 16 C 3.581768 2.339830 3.593128 2.812251 3.169092 17 C 4.660916 1.342934 3.981838 4.143591 4.405352 18 C 5.564224 2.409562 3.562520 5.054524 5.355192 19 C 5.774844 3.575818 2.342355 4.857486 5.125905 20 C 5.111914 4.062009 1.348763 3.800485 4.060602 21 C 2.869763 4.854490 3.285670 2.402181 3.207946 22 C 1.742985 4.984168 4.701391 2.913059 3.870167 23 C 1.714136 5.950840 7.087299 4.522356 5.440297 24 C 2.540953 6.088663 6.682322 4.950828 5.915898 25 C 3.987408 7.087814 7.732298 6.407523 7.374850 26 C 4.701687 8.037241 9.074718 7.369271 8.326790 27 C 6.076922 9.096891 10.117292 8.704165 9.667271 28 C 6.763118 9.315403 9.996905 9.177620 10.145496 29 C 6.298996 8.521599 8.803441 8.435856 9.391195 30 C 4.983103 7.381544 7.590597 7.051538 8.005809 31 C 8.193388 10.564647 11.253225 10.605244 11.572905 32 H 7.380728 6.844228 5.360937 4.610825 3.671592 33 H 7.423160 7.333787 2.729202 4.949212 4.615902 34 H 3.018068 2.595402 4.463701 2.429925 2.785105 35 H 6.167496 2.686771 4.493840 6.018426 6.371870 36 H 3.737347 5.597957 3.096230 3.327838 4.057131 37 H 2.445897 6.542083 8.119473 5.292334 6.155536 38 H 4.428343 8.124735 9.417664 7.222033 8.151018 39 H 6.772141 9.899941 11.134097 9.493013 10.445535 40 H 7.122891 8.943610 8.937669 9.053478 9.989040 41 H 4.922686 6.900833 6.660774 6.609582 7.533240 42 H 5.274624 6.518909 2.296139 3.355618 3.527338 43 H 4.709952 6.988764 3.846971 2.603941 2.703129 6 7 8 9 10 6 N 0.000000 7 N 2.250982 0.000000 8 N 2.186189 1.354899 0.000000 9 N 8.187084 6.629861 6.149976 0.000000 10 N 15.685890 14.246945 13.678288 7.618964 0.000000 11 C 1.355587 1.320653 2.091938 7.823765 15.426303 12 C 1.323821 2.199809 1.339668 7.191668 14.598230 13 C 3.609988 2.435008 1.453860 4.902599 12.355460 14 C 4.484032 2.875597 2.440614 3.781311 11.385026 15 C 4.926956 3.733970 3.284384 3.598983 10.967593 16 C 5.573070 4.239594 4.221719 4.002694 11.087624 17 C 6.200157 5.220319 5.179731 4.750271 11.244612 18 C 6.477970 5.892270 5.550838 4.981083 11.051507 19 C 5.696014 5.366085 4.760404 4.962441 11.311076 20 C 4.755005 4.253497 3.528270 4.500068 11.433085 21 C 5.780293 4.338048 3.761282 2.410011 9.957274 22 C 7.089732 5.403824 5.048952 1.301968 8.877889 23 C 9.204511 7.270947 7.189684 2.308625 7.763409 24 C 9.307723 7.578320 7.258655 1.378003 6.863909 25 C 10.634278 8.991160 8.586343 2.460581 5.388090 26 C 11.811626 10.048688 9.743743 3.738600 4.829442 27 C 13.045305 11.350753 10.980104 4.878044 3.506937 28 C 13.218774 11.700064 11.190434 5.074660 2.594857 29 C 12.187578 10.815808 10.207603 4.230625 3.510619 30 C 10.861841 9.443188 8.868850 2.847340 4.832190 31 C 14.576506 13.105396 12.559881 6.475932 1.160157 32 H 2.152364 2.100048 3.132433 8.579194 16.184110 33 H 2.152282 3.227496 2.127540 7.333537 14.513064 34 H 5.863859 4.207392 4.465862 4.131475 11.221127 35 H 7.523710 6.975857 6.630027 5.374605 10.721920 36 H 6.022336 4.878937 4.030730 2.568343 9.726299 37 H 10.066091 8.049859 8.083275 3.351542 7.725168 38 H 11.854757 9.961453 9.787379 4.093019 5.629665 39 H 13.953683 12.185878 11.877523 5.839754 3.489588 40 H 12.503192 11.290397 10.585905 4.862895 3.496263 41 H 10.087665 8.821563 8.151957 2.482234 5.648121 42 H 3.930516 3.307745 2.067512 4.947988 12.140390 43 H 4.155983 2.800170 2.087377 5.115875 12.451015 11 12 13 14 15 11 C 0.000000 12 C 2.094959 0.000000 13 C 3.483565 2.536058 0.000000 14 C 4.062199 3.615932 1.517610 0.000000 15 C 4.661359 4.123971 2.686547 1.563875 0.000000 16 C 5.071726 5.062830 3.902021 2.594118 1.482828 17 C 5.830181 5.787868 5.006433 3.832275 2.455373 18 C 6.405766 5.930882 5.319236 4.371453 2.815046 19 C 5.847195 4.991744 4.512094 3.880717 2.424025 20 C 4.872891 3.902090 3.181339 2.682143 1.472030 21 C 5.483850 4.790620 2.595769 1.471101 1.581371 22 C 6.622160 6.176492 3.881486 2.622038 2.680373 23 C 8.523965 8.412139 6.087763 4.796991 4.886771 24 C 8.811014 8.380335 6.039025 4.837746 4.728094 25 C 10.210292 9.650153 7.319300 6.192766 5.963049 26 C 11.296390 10.866846 8.484894 7.334842 7.197540 27 C 12.587909 12.059092 9.692373 8.586361 8.369522 28 C 12.895820 12.167402 9.882801 8.854458 8.497932 29 C 11.966364 11.102679 8.910423 7.943769 7.490795 30 C 10.602758 9.800536 7.584453 6.574873 6.158844 31 C 14.291457 13.502926 11.242409 10.249048 9.854619 32 H 1.080106 3.139256 4.465612 4.878745 5.429640 33 H 3.153061 1.079385 2.873176 4.063908 4.434767 34 H 5.126798 5.465250 4.163406 2.762022 2.220412 35 H 7.473472 6.981734 6.346115 5.360807 3.800451 36 H 5.950157 4.881156 2.750101 2.178661 2.213110 37 H 9.298580 9.336887 7.031271 5.737484 5.861727 38 H 11.228220 10.979784 8.573913 7.388004 7.386570 39 H 13.438533 12.993643 10.597703 9.476437 9.314638 40 H 12.390807 11.382518 9.302232 8.424453 7.876487 41 H 9.928740 8.997268 6.889900 5.956589 5.438045 42 H 4.145760 2.662009 1.086395 2.175953 2.902932 43 H 3.909483 3.173440 1.092155 2.120734 3.555008 16 17 18 19 20 16 C 0.000000 17 C 1.345618 0.000000 18 C 2.413897 1.452871 0.000000 19 C 2.759435 2.371933 1.347230 0.000000 20 C 2.438774 2.732390 2.356919 1.333652 0.000000 21 C 2.637979 3.718315 4.028918 3.613134 2.646232 22 C 3.098129 4.112277 4.605174 4.550366 3.865106 23 C 4.740395 5.556386 6.264104 6.584093 6.130012 24 C 4.825062 5.516723 5.911518 6.112774 5.744857 25 C 6.070223 6.576483 6.775415 7.004564 6.797556 26 C 7.176515 7.681631 7.992760 8.320160 8.120167 27 C 8.371485 8.765934 8.940972 9.272294 9.172624 28 C 8.614733 8.894400 8.840159 9.092460 9.096082 29 C 7.728660 7.970396 7.766022 7.914239 7.945867 30 C 6.417999 6.763268 6.658681 6.781861 6.711031 31 C 9.973691 10.178321 10.038933 10.296045 10.371865 32 H 5.600611 6.288022 6.991917 6.584081 5.713682 33 H 5.544046 6.179209 6.076771 4.967403 3.929198 34 H 1.082013 2.111629 3.400736 3.841031 3.424605 35 H 3.307077 2.192480 1.087902 2.160672 3.330871 36 H 3.479071 4.372098 4.342469 3.672812 2.718946 37 H 5.565605 6.325981 7.122360 7.548425 7.137607 38 H 7.264132 7.858226 8.353074 8.733290 8.454704 39 H 9.249738 9.653159 9.900708 10.283386 10.176460 40 H 8.196495 8.338951 7.948499 8.020848 8.142982 41 H 5.837563 6.146744 5.886702 5.883049 5.829448 42 H 4.311145 5.257551 5.273465 4.263625 2.963429 43 H 4.686648 5.890393 6.297643 5.542501 4.215899 21 22 23 24 25 21 C 0.000000 22 C 1.477318 0.000000 23 C 3.892040 2.426631 0.000000 24 C 3.614193 2.218492 1.367196 0.000000 25 C 4.866582 3.590090 2.538553 1.475939 0.000000 26 C 6.096055 4.722435 3.025351 2.507969 1.401010 27 C 7.281778 5.974963 4.406612 3.778995 2.421791 28 C 7.452585 6.309597 5.206498 4.269060 2.793238 29 C 6.494270 5.523074 4.950330 3.765871 2.422404 30 C 5.134816 4.138566 3.769041 2.487213 1.400685 31 C 8.830292 7.727033 6.617021 5.703753 4.227944 32 H 6.310891 7.338719 9.071315 9.479198 10.908069 33 H 5.004554 6.456577 8.795851 8.602106 9.776072 34 H 2.971500 3.095144 4.327448 4.716009 6.052993 35 H 4.842561 5.219955 6.624893 6.181304 6.851298 36 H 1.084723 2.127751 4.482417 3.910374 4.946933 37 H 4.934338 3.485384 1.079888 2.211432 2.942666 38 H 6.291079 4.842094 2.733665 2.737891 2.163241 39 H 8.222046 6.865648 5.066409 4.651891 3.403947 40 H 6.954678 6.158359 5.889788 4.633076 3.404861 41 H 4.487088 3.746857 4.037776 2.681184 2.148577 42 H 2.751569 4.145083 6.482787 6.204743 7.352346 43 H 3.074073 4.105868 6.089009 6.132162 7.412218 26 27 28 29 30 26 C 0.000000 27 C 1.385209 0.000000 28 C 2.407658 1.400257 0.000000 29 C 2.789948 2.427721 1.399487 0.000000 30 C 2.414513 2.789005 2.406918 1.385650 0.000000 31 C 3.718850 2.453376 1.434706 2.453259 3.718751 32 H 11.935925 13.254299 13.631594 12.752454 11.378557 33 H 11.047212 12.170398 12.162735 11.028189 9.781797 34 H 7.014483 8.282030 8.698522 7.955741 6.626842 35 H 8.021798 8.848345 8.655909 7.592317 6.617074 36 H 6.253260 7.321515 7.318360 6.245760 4.958324 37 H 2.918530 4.248618 5.279633 5.303856 4.305278 38 H 1.083866 2.130248 3.383891 3.873665 3.403165 39 H 2.145742 1.083683 2.158684 3.409717 3.872676 40 H 3.873809 3.409929 2.158001 1.083866 2.146829 41 H 3.393963 3.872010 3.390886 2.143261 1.083036 42 H 8.597045 9.715390 9.755291 8.685139 7.419884 43 H 8.483368 9.704256 9.978081 9.092912 7.780778 31 32 33 34 35 31 C 0.000000 32 H 15.040586 0.000000 33 H 13.450000 4.169033 0.000000 34 H 10.088398 5.522026 6.090244 0.000000 35 H 9.765735 8.030537 7.071784 4.194563 0.000000 36 H 8.635377 6.874736 4.861156 3.981325 5.085409 37 H 6.618622 9.767733 9.774621 5.025357 7.423622 38 H 4.581563 11.797635 11.254909 6.941440 8.453549 39 H 2.676587 14.067403 13.142007 9.079412 9.795543 40 H 2.676553 13.219094 11.213258 8.545122 7.700024 41 H 4.593732 10.749410 8.911218 6.198623 5.877244 42 H 11.061385 5.194864 2.566615 4.784442 6.243790 43 H 11.338096 4.816998 3.522515 4.761550 7.305696 36 37 38 39 40 36 H 0.000000 37 H 5.554909 0.000000 38 H 6.594211 2.273370 0.000000 39 H 8.311953 4.700146 2.452044 0.000000 40 H 6.573914 6.321736 4.957500 4.305409 0.000000 41 H 4.177366 4.779170 4.297581 4.955684 2.473464 42 H 2.481844 7.490133 8.814931 10.671553 8.960074 43 H 3.210924 6.969231 8.495051 10.557141 9.544662 41 42 43 41 H 0.000000 42 H 6.624681 0.000000 43 H 7.180556 1.774574 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251493 0.0641062 0.0618535 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.0203382922 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.9861916379 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-64300.chk" B after Tr= 0.023293 -0.019173 0.012983 Rot= 1.000000 0.000384 -0.000026 -0.000738 Ang= 0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2115. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2865 1723. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2115. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2499 1746. Error on total polarization charges = 0.00963 SCF Done: E(RwB97XD) = -1754.31388715 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000252428 -0.000097070 -0.000632707 2 9 0.000161440 0.000040088 0.000243246 3 9 0.000029386 0.000646015 0.000248065 4 8 0.000968976 0.000030622 0.000192234 5 1 -0.000250684 0.000115346 -0.000654635 6 7 0.000203677 0.000296651 0.000100905 7 7 -0.000217031 -0.000627221 0.001279890 8 7 -0.000238677 -0.000844167 0.000180703 9 7 -0.000466619 -0.000247680 0.000069555 10 7 0.000163219 -0.000017500 -0.000483305 11 6 0.000350478 0.001286019 0.000760439 12 6 0.000249173 -0.000991426 -0.001145289 13 6 -0.000673358 0.000316818 -0.000766675 14 6 -0.000131663 -0.000816422 0.000046603 15 6 -0.000431660 0.001414979 -0.000734258 16 6 0.000174621 -0.000579531 0.000081439 17 6 -0.000020173 0.000753412 0.000008390 18 6 0.000012482 -0.001562020 -0.000436978 19 6 0.000342389 0.001750031 0.000060208 20 6 -0.000737639 -0.001042634 0.000491949 21 6 0.000213340 -0.000598246 0.000456136 22 6 -0.000129079 -0.000350576 0.000610219 23 6 0.000769634 0.000241062 -0.000164042 24 6 0.000017751 0.000606997 -0.000108641 25 6 0.000009507 0.000222478 0.000019256 26 6 0.000189613 0.000584308 -0.000230493 27 6 0.000190511 0.000590642 -0.000218235 28 6 0.000018340 0.000144694 -0.000016119 29 6 -0.000217955 -0.000721364 0.000168590 30 6 -0.000037399 -0.000591463 -0.000203505 31 6 -0.000336141 -0.000033204 0.000946792 32 1 0.000025237 0.000022584 -0.000122156 33 1 -0.000035246 0.000157076 -0.000247624 34 1 -0.000148430 -0.000031922 0.000063461 35 1 -0.000070720 0.000137739 -0.000028933 36 1 0.000034559 0.000204590 0.000106066 37 1 -0.000052452 -0.000086110 0.000039378 38 1 0.000041152 -0.000243824 -0.000107700 39 1 -0.000071700 0.000073537 0.000238426 40 1 -0.000050453 0.000077066 0.000165416 41 1 0.000108018 -0.000053405 -0.000270732 42 1 -0.000000892 0.000203203 0.000099045 43 1 0.000296897 -0.000380172 -0.000104384 ------------------------------------------------------------------- Cartesian Forces: Max 0.001750031 RMS 0.000481257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001384290 RMS 0.000368249 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= -5.28D-05 DEPred=-1.10D-04 R= 4.81D-01 Trust test= 4.81D-01 RLast= 7.72D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00713 0.00776 0.01058 0.01090 0.01182 Eigenvalues --- 0.01433 0.01535 0.01574 0.01612 0.01634 Eigenvalues --- 0.01649 0.01764 0.01787 0.01857 0.01960 Eigenvalues --- 0.02046 0.02097 0.02102 0.02105 0.02152 Eigenvalues --- 0.02158 0.02187 0.02187 0.02210 0.02213 Eigenvalues --- 0.02217 0.02232 0.02335 0.02378 0.02411 Eigenvalues --- 0.02495 0.02504 0.02549 0.02589 0.02616 Eigenvalues --- 0.02706 0.02994 0.04510 0.04817 0.05389 Eigenvalues --- 0.06158 0.09157 0.09186 0.11530 0.12537 Eigenvalues --- 0.12884 0.15775 0.15853 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16154 0.17669 0.18049 0.20523 0.20809 Eigenvalues --- 0.22017 0.22186 0.22951 0.23056 0.23255 Eigenvalues --- 0.23481 0.23826 0.23983 0.24340 0.24560 Eigenvalues --- 0.24687 0.24969 0.24993 0.24998 0.25000 Eigenvalues --- 0.25000 0.28546 0.30466 0.30534 0.30995 Eigenvalues --- 0.31187 0.33136 0.33437 0.34496 0.34904 Eigenvalues --- 0.34989 0.35048 0.35122 0.35263 0.35308 Eigenvalues --- 0.35395 0.35425 0.35517 0.35678 0.35814 Eigenvalues --- 0.35904 0.35950 0.36162 0.36822 0.39998 Eigenvalues --- 0.40584 0.41939 0.42546 0.45690 0.46108 Eigenvalues --- 0.46420 0.46795 0.47954 0.48550 0.49033 Eigenvalues --- 0.49631 0.50191 0.51583 0.52324 0.54060 Eigenvalues --- 0.54789 0.55267 0.56980 0.57991 0.60773 Eigenvalues --- 0.63958 0.64641 1.28384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.95267957D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.57543 0.98619 -0.56162 Iteration 1 RMS(Cart)= 0.01490383 RMS(Int)= 0.00005042 Iteration 2 RMS(Cart)= 0.00010674 RMS(Int)= 0.00000932 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29377 -0.00017 0.00001 -0.00031 -0.00030 3.29347 R2 3.23925 0.00017 -0.00073 0.00043 -0.00030 3.23895 R3 2.53778 -0.00022 0.00128 -0.00020 0.00108 2.53886 R4 2.54879 0.00008 -0.00119 0.00021 -0.00098 2.54781 R5 1.84582 0.00055 -0.00240 0.00177 -0.00063 1.84519 R6 2.60380 -0.00030 0.00026 -0.00079 -0.00053 2.60327 R7 2.56169 -0.00033 0.00158 -0.00127 0.00031 2.56200 R8 2.50166 -0.00104 0.00281 -0.00230 0.00051 2.50217 R9 2.56039 -0.00076 0.00147 -0.00250 -0.00103 2.55936 R10 2.49567 0.00027 -0.00071 0.00075 0.00004 2.49571 R11 2.53161 0.00056 -0.00185 0.00132 -0.00053 2.53107 R12 2.74740 -0.00075 0.00025 -0.00017 0.00008 2.74747 R13 2.46036 -0.00022 0.00057 -0.00020 0.00036 2.46073 R14 2.60405 -0.00085 0.00179 -0.00210 -0.00031 2.60374 R15 2.19238 -0.00048 0.00041 -0.00031 0.00010 2.19248 R16 2.04110 0.00007 0.00005 -0.00020 -0.00015 2.04095 R17 2.03974 0.00005 -0.00037 0.00021 -0.00015 2.03959 R18 2.86787 -0.00014 0.00009 -0.00047 -0.00038 2.86749 R19 2.05299 0.00021 -0.00112 0.00114 0.00001 2.05300 R20 2.06387 0.00040 -0.00135 0.00122 -0.00012 2.06375 R21 2.95530 0.00133 0.00263 0.00054 0.00317 2.95847 R22 2.77998 0.00045 -0.00140 0.00051 -0.00092 2.77906 R23 2.80214 -0.00010 -0.00081 -0.00044 -0.00126 2.80088 R24 2.78173 0.00022 0.00079 -0.00244 -0.00165 2.78008 R25 2.98836 -0.00005 -0.00014 0.00162 0.00149 2.98985 R26 2.54285 -0.00002 0.00000 -0.00006 -0.00006 2.54279 R27 2.04471 0.00007 -0.00004 -0.00006 -0.00010 2.04460 R28 2.74553 -0.00063 -0.00065 -0.00070 -0.00134 2.74418 R29 2.54590 0.00033 0.00075 0.00100 0.00176 2.54765 R30 2.05584 0.00012 -0.00030 0.00027 -0.00003 2.05581 R31 2.52024 0.00043 0.00083 0.00112 0.00195 2.52219 R32 2.79173 -0.00012 0.00014 -0.00020 -0.00007 2.79166 R33 2.04983 0.00021 -0.00067 0.00055 -0.00011 2.04972 R34 2.58363 0.00015 -0.00027 0.00044 0.00017 2.58379 R35 2.04069 0.00011 -0.00028 0.00013 -0.00015 2.04054 R36 2.78912 0.00002 -0.00000 0.00019 0.00019 2.78931 R37 2.64753 -0.00033 0.00075 -0.00065 0.00011 2.64763 R38 2.64691 -0.00065 0.00129 -0.00159 -0.00031 2.64661 R39 2.61767 0.00037 -0.00070 0.00097 0.00027 2.61793 R40 2.04821 0.00025 -0.00075 0.00058 -0.00017 2.04804 R41 2.64610 -0.00050 0.00105 -0.00121 -0.00017 2.64594 R42 2.04786 0.00015 -0.00050 0.00036 -0.00015 2.04772 R43 2.64465 -0.00031 0.00067 -0.00073 -0.00006 2.64459 R44 2.71120 0.00044 -0.00100 0.00110 0.00010 2.71130 R45 2.61850 0.00046 -0.00083 0.00116 0.00033 2.61883 R46 2.04821 0.00010 -0.00038 0.00019 -0.00019 2.04802 R47 2.04664 0.00020 -0.00059 0.00059 -0.00001 2.04663 A1 1.55612 -0.00061 0.00257 -0.00292 -0.00032 1.55580 A2 1.86524 -0.00019 0.00095 -0.00188 -0.00093 1.86431 A3 1.79522 -0.00052 0.00492 -0.00649 -0.00157 1.79365 A4 1.79519 -0.00086 0.00379 -0.00510 -0.00130 1.79389 A5 1.91023 0.00029 0.00052 0.00052 0.00105 1.91128 A6 2.09732 -0.00138 -0.00038 -0.00070 -0.00109 2.09623 A7 2.27540 0.00109 -0.00008 0.00013 0.00004 2.27545 A8 1.94982 0.00005 0.00008 -0.00047 -0.00037 1.94945 A9 1.99851 0.00088 -0.00583 0.00738 0.00156 2.00007 A10 2.16047 -0.00055 0.00362 -0.00437 -0.00075 2.15972 A11 2.12420 -0.00033 0.00220 -0.00301 -0.00081 2.12340 A12 1.92559 0.00021 -0.00341 0.00367 0.00027 1.92586 A13 2.21432 -0.00038 0.00301 -0.00329 -0.00030 2.21402 A14 2.14327 0.00017 0.00042 -0.00038 0.00003 2.14329 A15 1.92722 -0.00067 -0.00410 0.00322 -0.00087 1.92635 A16 1.88645 0.00075 0.00443 -0.00197 0.00246 1.88891 A17 1.90799 -0.00049 -0.00139 -0.00057 -0.00196 1.90603 A18 1.96005 0.00029 0.00420 -0.00283 0.00137 1.96142 A19 1.87773 0.00013 -0.00205 0.00120 -0.00084 1.87689 A20 1.90396 -0.00004 -0.00128 0.00099 -0.00030 1.90366 A21 1.97919 -0.00119 -0.00104 0.00069 -0.00037 1.97882 A22 2.00571 0.00046 -0.00628 0.00618 -0.00008 2.00563 A23 2.00564 0.00045 0.00192 -0.00177 0.00016 2.00579 A24 2.11775 0.00063 0.00697 -0.00849 -0.00153 2.11622 A25 2.10430 0.00064 -0.00078 0.00285 0.00206 2.10635 A26 2.03706 -0.00062 -0.00218 0.00113 -0.00106 2.03599 A27 2.16597 0.00072 0.00705 -0.00521 0.00184 2.16780 A28 1.94161 0.00008 -0.00134 0.00221 0.00088 1.94249 A29 2.07347 -0.00015 -0.00216 0.00229 0.00013 2.07361 A30 2.09616 -0.00005 -0.00019 -0.00154 -0.00172 2.09444 A31 2.10137 -0.00024 0.00158 -0.00210 -0.00054 2.10083 A32 2.07872 0.00024 -0.00160 0.00194 0.00035 2.07907 A33 2.10297 0.00000 0.00003 0.00017 0.00020 2.10316 A34 2.11160 -0.00017 0.00057 -0.00164 -0.00107 2.11053 A35 2.07690 -0.00011 -0.00002 -0.00040 -0.00043 2.07647 A36 2.07980 0.00026 -0.00020 0.00156 0.00136 2.08116 A37 2.02007 0.00062 -0.00074 0.00338 0.00261 2.02268 A38 2.06974 -0.00026 0.00078 -0.00174 -0.00102 2.06871 A39 2.17693 -0.00038 0.00129 -0.00261 -0.00138 2.17555 A40 2.14817 -0.00095 0.00005 -0.00429 -0.00422 2.14395 A41 2.06728 0.00048 0.00377 -0.00430 -0.00056 2.06672 A42 2.12355 -0.00088 -0.00329 0.00142 -0.00190 2.12165 A43 2.08478 0.00043 0.00048 0.00276 0.00321 2.08799 A44 2.19164 -0.00059 -0.00048 0.00090 0.00043 2.19207 A45 2.02694 0.00049 -0.00186 0.00157 -0.00029 2.02664 A46 2.13568 -0.00031 -0.00330 0.00210 -0.00119 2.13448 A47 1.93452 0.00003 0.00261 -0.00376 -0.00114 1.93338 A48 1.94390 0.00005 0.00153 -0.00089 0.00064 1.94454 A49 1.99028 0.00047 -0.00193 0.00237 0.00045 1.99073 A50 2.19625 -0.00000 -0.00003 -0.00013 -0.00017 2.19608 A51 2.09654 -0.00047 0.00201 -0.00229 -0.00028 2.09626 A52 1.93030 0.00039 -0.00209 0.00242 0.00036 1.93065 A53 2.10281 -0.00021 0.00072 -0.00160 -0.00087 2.10194 A54 2.25007 -0.00019 0.00133 -0.00082 0.00051 2.25058 A55 1.99813 -0.00029 0.00146 -0.00156 -0.00008 1.99805 A56 2.07838 -0.00017 0.00091 -0.00087 0.00004 2.07842 A57 2.20662 0.00046 -0.00235 0.00239 0.00004 2.20667 A58 2.11713 0.00038 -0.00196 0.00200 0.00004 2.11716 A59 2.08843 -0.00015 0.00081 -0.00080 0.00002 2.08844 A60 2.07763 -0.00024 0.00115 -0.00120 -0.00005 2.07758 A61 2.10716 0.00016 -0.00068 0.00069 0.00001 2.10717 A62 2.10336 -0.00017 0.00102 -0.00084 0.00018 2.10354 A63 2.07261 0.00001 -0.00033 0.00014 -0.00019 2.07242 A64 2.08775 0.00021 -0.00106 0.00092 -0.00015 2.08761 A65 2.09821 0.00011 -0.00103 0.00091 -0.00013 2.09808 A66 2.09721 -0.00032 0.00210 -0.00182 0.00028 2.09748 A67 2.09879 -0.00049 0.00231 -0.00204 0.00028 2.09907 A68 2.09181 0.00012 -0.00098 0.00084 -0.00014 2.09167 A69 2.09258 0.00037 -0.00134 0.00120 -0.00014 2.09244 A70 2.08710 0.00034 -0.00173 0.00144 -0.00029 2.08682 A71 2.09698 -0.00034 0.00217 -0.00178 0.00039 2.09736 A72 2.09910 -0.00001 -0.00044 0.00034 -0.00010 2.09900 A73 2.10790 0.00001 0.00001 0.00019 0.00020 2.10810 A74 2.08094 -0.00022 0.00171 -0.00150 0.00021 2.08115 A75 2.09434 0.00021 -0.00172 0.00131 -0.00041 2.09394 A76 3.13713 0.00040 0.00394 0.00266 0.00659 3.14372 A77 3.14201 -0.00003 -0.00046 0.00002 -0.00044 3.14157 D1 0.01293 -0.00026 -0.01009 0.00840 -0.00169 0.01124 D2 3.13783 -0.00017 -0.00568 0.00416 -0.00152 3.13631 D3 -0.01425 0.00027 0.00948 -0.00759 0.00189 -0.01236 D4 3.12303 0.00005 0.00560 -0.00502 0.00057 3.12361 D5 -0.84369 -0.00025 0.00042 -0.00483 -0.00440 -0.84809 D6 1.69888 -0.00018 0.00247 -0.01033 -0.00784 1.69105 D7 2.92117 -0.00036 0.00067 -0.00839 -0.00775 2.91342 D8 -0.00678 -0.00009 -0.00045 -0.00023 -0.00069 -0.00746 D9 3.13378 0.00004 0.00217 -0.00202 0.00015 3.13393 D10 0.00697 -0.00003 -0.00357 0.00365 0.00008 0.00705 D11 -3.13838 0.00012 -0.00420 0.00340 -0.00081 -3.13919 D12 0.00087 -0.00017 -0.00615 0.00529 -0.00086 0.00001 D13 3.12159 -0.00008 -0.00348 0.00280 -0.00067 3.12092 D14 0.00375 0.00016 0.00409 -0.00312 0.00097 0.00473 D15 -3.13683 0.00003 0.00154 -0.00138 0.00016 -3.13667 D16 -0.00521 0.00013 0.00638 -0.00589 0.00050 -0.00471 D17 3.13996 -0.00001 0.00701 -0.00565 0.00135 3.14130 D18 -3.12312 0.00007 0.00334 -0.00306 0.00030 -3.12282 D19 0.02205 -0.00007 0.00396 -0.00281 0.00115 0.02320 D20 -0.83991 0.00043 0.01050 -0.00136 0.00915 -0.83076 D21 -2.99018 0.00000 0.00497 0.00141 0.00638 -2.98380 D22 1.22264 -0.00011 0.00474 0.00169 0.00642 1.22906 D23 2.27585 0.00052 0.01383 -0.00444 0.00940 2.28525 D24 0.12557 0.00009 0.00829 -0.00167 0.00662 0.13220 D25 -1.94479 -0.00002 0.00806 -0.00139 0.00666 -1.93813 D26 -0.00773 0.00017 0.00770 -0.00671 0.00099 -0.00675 D27 -3.13368 0.00008 0.00358 -0.00275 0.00083 -3.13285 D28 -0.00372 0.00004 -0.00010 0.00063 0.00053 -0.00319 D29 -3.13526 0.00000 -0.00374 0.00420 0.00046 -3.13480 D30 1.18136 -0.00089 -0.00809 -0.01194 -0.02004 1.16132 D31 -1.31838 -0.00084 -0.00501 -0.01194 -0.01695 -1.33533 D32 -2.62238 -0.00090 -0.00727 -0.01004 -0.01730 -2.63968 D33 -2.99496 -0.00020 -0.00246 -0.01412 -0.01658 -3.01154 D34 0.78848 -0.00015 0.00063 -0.01411 -0.01349 0.77500 D35 -0.51551 -0.00022 -0.00163 -0.01221 -0.01384 -0.52935 D36 -0.89962 0.00001 -0.00285 -0.01382 -0.01667 -0.91629 D37 2.88382 0.00006 0.00023 -0.01381 -0.01358 2.87024 D38 1.57982 -0.00001 -0.00203 -0.01191 -0.01393 1.56589 D39 -0.02816 0.00007 0.00644 -0.00659 -0.00016 -0.02832 D40 -2.57926 -0.00025 0.00028 -0.00385 -0.00358 -2.58284 D41 2.46261 -0.00053 0.00514 -0.00855 -0.00340 2.45921 D42 -0.08849 -0.00085 -0.00101 -0.00582 -0.00682 -0.09531 D43 0.08193 -0.00016 0.00497 -0.00585 -0.00088 0.08105 D44 2.66885 -0.00021 0.00369 -0.00275 0.00094 2.66979 D45 -2.38818 0.00043 0.00520 -0.00869 -0.00349 -2.39167 D46 0.19874 0.00038 0.00391 -0.00559 -0.00167 0.19707 D47 -2.92864 -0.00024 -0.00605 0.00722 0.00117 -2.92747 D48 0.22955 -0.00022 -0.00610 0.00683 0.00073 0.23028 D49 -0.30449 0.00029 0.00219 0.00240 0.00459 -0.29990 D50 2.85370 0.00031 0.00214 0.00201 0.00415 2.85785 D51 2.24152 0.00009 -0.00347 0.00637 0.00290 2.24442 D52 -0.88347 0.00011 -0.00352 0.00598 0.00246 -0.88101 D53 0.11079 -0.00028 -0.00246 -0.00423 -0.00671 0.10409 D54 3.12263 -0.00007 0.00487 -0.00513 -0.00026 3.12238 D55 -2.46794 -0.00037 -0.00790 -0.00147 -0.00938 -2.47732 D56 0.54390 -0.00016 -0.00057 -0.00237 -0.00293 0.54097 D57 1.27800 -0.00013 -0.00140 -0.00700 -0.00840 1.26960 D58 -1.99334 0.00008 0.00593 -0.00790 -0.00195 -1.99529 D59 -0.20622 -0.00031 -0.00296 -0.00030 -0.00325 -0.20947 D60 -2.55664 -0.00008 -0.00499 0.00350 -0.00149 -2.55812 D61 2.28640 -0.00048 -0.00960 0.00548 -0.00412 2.28228 D62 -0.06402 -0.00025 -0.01163 0.00928 -0.00236 -0.06637 D63 3.13200 0.00008 -0.00473 0.00517 0.00043 3.13243 D64 -0.19601 -0.00001 -0.00265 0.00219 -0.00047 -0.19648 D65 -0.02642 0.00006 -0.00470 0.00558 0.00088 -0.02555 D66 2.92875 -0.00003 -0.00262 0.00260 -0.00002 2.92873 D67 -2.81863 -0.00020 0.00329 -0.00862 -0.00533 -2.82396 D68 0.50759 -0.00007 -0.00336 -0.00294 -0.00632 0.50127 D69 0.50565 -0.00010 0.00119 -0.00556 -0.00438 0.50127 D70 -2.45132 0.00003 -0.00547 0.00012 -0.00536 -2.45669 D71 -0.27007 0.00026 0.00057 0.00532 0.00587 -0.26420 D72 2.67411 0.00015 0.00760 -0.00059 0.00700 2.68111 D73 2.74157 0.00025 0.00712 -0.00232 0.00477 2.74634 D74 -0.26595 -0.00008 -0.00106 -0.00096 -0.00201 -0.26796 D75 -0.09069 -0.00001 -0.00531 0.01056 0.00526 -0.08544 D76 3.03327 0.00010 -0.00068 0.00612 0.00544 3.03872 D77 1.23673 0.00015 -0.00565 0.01189 0.00624 1.24297 D78 -1.92249 0.00025 -0.00102 0.00745 0.00642 -1.91606 D79 -2.69971 -0.00009 -0.00320 0.00696 0.00376 -2.69596 D80 0.42425 0.00001 0.00143 0.00252 0.00394 0.42820 D81 0.01338 -0.00023 -0.00749 0.00569 -0.00179 0.01158 D82 -3.13914 -0.00020 -0.00350 0.00179 -0.00171 -3.14085 D83 -3.12345 0.00000 -0.00318 0.00285 -0.00033 -3.12378 D84 0.00722 0.00004 0.00081 -0.00105 -0.00024 0.00697 D85 -2.96052 0.00004 0.00154 -0.00080 0.00074 -2.95978 D86 0.18162 0.00003 0.00170 -0.00115 0.00054 0.18216 D87 0.19245 -0.00000 -0.00261 0.00327 0.00066 0.19310 D88 -2.94859 -0.00001 -0.00246 0.00291 0.00046 -2.94814 D89 -3.13297 0.00001 -0.00016 0.00001 -0.00015 -3.13312 D90 0.01995 0.00002 -0.00093 0.00071 -0.00023 0.01972 D91 0.00807 0.00001 -0.00032 0.00037 0.00005 0.00812 D92 -3.12219 0.00002 -0.00109 0.00106 -0.00003 -3.12222 D93 3.13500 -0.00001 0.00041 -0.00027 0.00014 3.13514 D94 -0.00525 -0.00001 0.00054 -0.00017 0.00037 -0.00488 D95 -0.00606 -0.00001 0.00056 -0.00062 -0.00006 -0.00611 D96 3.13688 -0.00001 0.00069 -0.00052 0.00018 3.13706 D97 -0.00461 -0.00000 -0.00010 0.00004 -0.00006 -0.00466 D98 -3.14041 0.00000 -0.00030 0.00030 0.00001 -3.14040 D99 3.12585 -0.00002 0.00068 -0.00065 0.00002 3.12587 D100 -0.00995 -0.00001 0.00048 -0.00039 0.00009 -0.00986 D101 -0.00096 -0.00000 0.00027 -0.00021 0.00006 -0.00089 D102 -3.13953 0.00000 -0.00008 0.00022 0.00014 -3.13939 D103 3.13485 -0.00001 0.00046 -0.00046 0.00000 3.13485 D104 -0.00373 -0.00000 0.00011 -0.00004 0.00007 -0.00365 D105 0.00294 0.00000 -0.00003 -0.00004 -0.00007 0.00287 D106 -3.14050 0.00001 -0.00036 0.00032 -0.00004 -3.14053 D107 3.14151 -0.00000 0.00033 -0.00047 -0.00014 3.14137 D108 -0.00193 -0.00000 -0.00001 -0.00010 -0.00011 -0.00203 D109 0.00062 0.00001 -0.00040 0.00046 0.00007 0.00068 D110 3.14086 0.00000 -0.00053 0.00036 -0.00017 3.14069 D111 -3.13913 0.00000 -0.00006 0.00010 0.00003 -3.13910 D112 0.00111 0.00000 -0.00020 -0.00001 -0.00020 0.00091 Item Value Threshold Converged? Maximum Force 0.001384 0.000002 NO RMS Force 0.000368 0.000001 NO Maximum Displacement 0.081113 0.000006 NO RMS Displacement 0.014875 0.000004 NO Predicted change in Energy=-8.396214D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676859 5.275095 7.283662 2 9 0 -1.120304 8.017822 3.909575 3 9 0 3.879577 9.705060 3.932203 4 8 0 3.116416 5.646693 4.847353 5 1 0 3.304112 5.422893 3.915630 6 7 0 5.286260 7.426147 0.935935 7 7 0 4.400129 6.023684 2.459275 8 7 0 4.984393 7.079914 3.073517 9 7 0 2.051495 7.522120 8.464377 10 7 0 -0.481028 9.378329 15.404992 11 6 0 4.604997 6.279672 1.179948 12 6 0 5.501716 7.903050 2.152224 13 6 0 4.953409 7.189229 4.522971 14 6 0 3.549329 6.939990 5.041597 15 6 0 2.434610 8.033077 4.925307 16 6 0 1.071413 7.559269 4.587653 17 6 0 0.116109 8.436006 4.228029 18 6 0 0.353194 9.857227 4.408832 19 6 0 1.640830 10.251807 4.346897 20 6 0 2.663993 9.398648 4.428418 21 6 0 3.087689 7.567282 6.289037 22 6 0 2.307172 6.898588 7.350170 23 6 0 1.024513 5.491641 8.853780 24 6 0 1.324830 6.736700 9.332427 25 6 0 0.937052 7.288058 10.645560 26 6 0 0.391216 6.472157 11.645237 27 6 0 0.022123 7.004037 12.870012 28 6 0 0.201920 8.371184 13.113028 29 6 0 0.752094 9.196708 12.125963 30 6 0 1.115087 8.652959 10.904045 31 6 0 -0.176078 8.926798 14.380678 32 1 0 4.250028 5.616266 0.405129 33 1 0 6.018384 8.815589 2.407620 34 1 0 0.851305 6.501710 4.648912 35 1 0 -0.469394 10.481883 4.750381 36 1 0 3.724281 8.345356 6.696279 37 1 0 0.460114 4.701047 9.325378 38 1 0 0.259541 5.409561 11.477550 39 1 0 -0.398222 6.365021 13.637586 40 1 0 0.891469 10.254518 12.316113 41 1 0 1.540678 9.285911 10.135149 42 1 0 5.327599 8.171450 4.797732 43 1 0 5.604091 6.425841 4.954841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.170216 0.000000 3 F 5.975687 5.276940 0.000000 4 O 2.854121 4.944843 4.229688 0.000000 5 H 3.743452 5.129244 4.320693 0.976434 0.000000 6 N 7.612387 7.087784 4.018684 4.813925 4.101283 7 N 5.590285 6.046084 3.999128 2.737327 1.919159 8 N 5.649998 6.232655 2.974785 2.947873 2.505637 9 N 2.565846 5.572454 5.352355 4.211192 5.164000 10 N 9.351418 11.593285 12.277887 11.761397 12.727065 11 C 6.843865 6.576557 4.453586 4.008291 3.148068 12 C 6.918622 6.852197 3.007806 4.247884 3.753697 13 C 4.692665 6.160584 2.798486 2.420575 2.491784 14 C 3.362273 4.924294 2.997570 1.377593 1.905129 15 C 3.707087 3.697209 2.422749 2.483096 2.930621 16 C 3.585036 2.339591 3.594415 2.812015 3.162382 17 C 4.665212 1.343505 3.982676 4.143148 4.397705 18 C 5.568903 2.409121 3.561701 5.055323 5.349251 19 C 5.778715 3.578519 2.341558 4.861572 5.125515 20 C 5.111804 4.061623 1.348244 3.802283 4.059474 21 C 2.869467 4.855103 3.279001 2.401653 3.205979 22 C 1.742827 4.983770 4.693745 2.913110 3.868802 23 C 1.713977 5.952057 7.079986 4.522339 5.439358 24 C 2.541191 6.085003 6.670855 4.951139 5.914840 25 C 3.987693 7.080873 7.718129 6.408035 7.373857 26 C 4.702040 8.032075 9.061524 7.370165 8.326629 27 C 6.077392 9.089682 10.102470 8.705175 9.667079 28 C 6.763337 9.304659 9.979576 9.178154 10.144365 29 C 6.299375 8.509093 8.785059 8.436278 9.389571 30 C 4.983245 7.370412 7.573368 7.051700 8.003943 31 C 8.193653 10.552810 11.234975 10.605842 11.571789 32 H 7.351994 6.847561 5.412553 4.584688 3.640848 33 H 7.426959 7.338471 2.773086 4.941216 4.599104 34 H 3.021264 2.594697 4.466045 2.429231 2.778095 35 H 6.175319 2.683698 4.492931 6.020507 6.366281 36 H 3.736771 5.598481 3.084319 3.327282 4.055778 37 H 2.445118 6.544435 8.112904 5.291776 6.154247 38 H 4.428947 8.122883 9.406819 7.223398 8.151823 39 H 6.772463 9.893803 11.119797 9.494044 10.445636 40 H 7.122995 8.928601 8.917434 9.053442 9.986669 41 H 4.923024 6.888152 6.642489 6.609662 7.530937 42 H 5.281726 6.510597 2.279883 3.356515 3.525219 43 H 4.708585 6.988882 3.843567 2.609052 2.715836 6 7 8 9 10 6 N 0.000000 7 N 2.252265 0.000000 8 N 2.186380 1.354356 0.000000 9 N 8.194532 6.619867 6.152951 0.000000 10 N 15.697969 14.236254 13.682793 7.617830 0.000000 11 C 1.355754 1.320674 2.090438 7.818373 15.421453 12 C 1.324091 2.199953 1.339386 7.203638 14.615250 13 C 3.610228 2.433815 1.453900 4.905772 12.358950 14 C 4.484388 2.869123 2.439739 3.781244 11.383727 15 C 4.941190 3.739283 3.292269 3.596230 10.960586 16 C 5.578324 4.238911 4.223008 3.998866 11.078532 17 C 6.211937 5.225000 5.183828 4.746320 11.232500 18 C 6.504330 5.905464 5.562781 4.978393 11.038152 19 C 5.736565 5.390164 4.781402 4.957164 11.293658 20 C 4.792127 4.275754 3.549160 4.492825 11.418264 21 C 5.788725 4.332698 3.764914 2.409946 9.955716 22 C 7.091946 5.391361 5.048777 1.302160 8.877124 23 C 9.197666 7.250348 7.184337 2.308500 7.764753 24 C 9.309637 7.563469 7.258384 1.377838 6.864064 25 C 10.640089 8.978129 8.588371 2.460555 5.388170 26 C 11.813582 10.032667 9.743769 3.738559 4.831397 27 C 13.050345 11.336290 10.981857 4.878153 3.509494 28 C 13.229709 11.689233 11.195142 5.074623 2.594968 29 C 12.202880 10.808381 10.214693 4.230827 3.507935 30 C 10.875062 9.434974 8.874862 2.847392 4.830349 31 C 14.589387 13.095404 12.565561 6.475942 1.160213 32 H 2.152023 2.099533 3.130791 8.568390 16.171949 33 H 2.152303 3.227406 2.127234 7.354833 14.542721 34 H 5.857441 4.197281 4.460785 4.127889 11.213532 35 H 7.550833 6.988345 6.642970 5.376694 10.711615 36 H 6.038732 4.878435 4.039013 2.569455 9.725911 37 H 10.054880 8.025986 8.075510 3.351458 7.728158 38 H 11.851590 9.942379 9.784788 4.093070 5.632439 39 H 13.956048 12.169442 11.877844 5.839699 3.494368 40 H 12.522872 11.285739 10.595080 4.862873 3.491795 41 H 10.105129 8.816894 8.160406 2.482614 5.645094 42 H 3.933276 3.307791 2.069337 4.959715 12.153628 43 H 4.153701 2.799840 2.085957 5.112691 12.447952 11 12 13 14 15 11 C 0.000000 12 C 2.093987 0.000000 13 C 3.482023 2.535867 0.000000 14 C 4.057436 3.617703 1.517409 0.000000 15 C 4.670409 4.136911 2.686689 1.565555 0.000000 16 C 5.073070 5.067256 3.900128 2.594155 1.482164 17 C 5.838724 5.796358 5.004090 3.832357 2.454383 18 C 6.426696 5.951333 5.319137 4.373322 2.815415 19 C 5.881642 5.023911 4.514816 3.884985 2.426397 20 C 4.903883 3.933261 3.183064 2.684177 1.471155 21 C 5.482969 4.801405 2.596695 1.470617 1.582162 22 C 6.613221 6.183259 3.883310 2.621865 2.680162 23 C 8.504620 8.412555 6.088837 4.796368 4.886734 24 C 8.799504 8.388209 6.041707 4.837452 4.725983 25 C 10.201396 9.661839 7.323045 6.192701 5.959785 26 C 11.283408 10.875751 8.488491 7.334890 7.195096 27 C 12.577163 12.070838 9.696647 8.586580 8.366442 28 C 12.890303 12.183850 9.887505 8.854460 8.493410 29 C 11.965334 11.122406 8.915520 7.943899 7.485609 30 C 10.600473 9.818312 7.589027 6.574808 6.153918 31 C 14.287240 13.521113 11.247452 10.249122 9.849796 32 H 1.080025 3.138223 4.463808 4.872378 5.437714 33 H 3.152097 1.079305 2.872965 4.068407 4.449102 34 H 5.115977 5.461092 4.161226 2.761454 2.219986 35 H 7.493732 7.003924 6.348234 5.364695 3.802695 36 H 5.955889 4.899320 2.751482 2.177988 2.212942 37 H 9.274704 9.334061 7.031633 5.736453 5.861884 38 H 11.210740 10.984516 8.577050 7.388262 7.385504 39 H 13.425060 13.003397 10.601674 9.476538 9.311883 40 H 12.393703 11.405631 9.307439 8.424304 7.870203 41 H 9.930919 9.018271 6.894878 5.956701 5.432417 42 H 4.146003 2.664783 1.086402 2.176742 2.899105 43 H 3.907604 3.169746 1.092090 2.119887 3.553827 16 17 18 19 20 16 C 0.000000 17 C 1.345587 0.000000 18 C 2.414214 1.452160 0.000000 19 C 2.762600 2.374034 1.348160 0.000000 20 C 2.438233 2.731035 2.355944 1.334687 0.000000 21 C 2.638207 3.719237 4.031932 3.615519 2.644867 22 C 3.097595 4.112442 4.606847 4.550575 3.861898 23 C 4.741004 5.558062 6.266304 6.584149 6.126698 24 C 4.822210 5.513939 5.909615 6.108300 5.738347 25 C 6.065463 6.570878 6.770398 6.996590 6.788945 26 C 7.173143 7.677719 7.989099 8.313426 8.112481 27 C 8.367004 8.760322 8.935427 9.263461 9.163741 28 C 8.607976 8.885650 8.831435 9.080323 9.085150 29 C 7.720705 7.959931 7.755612 7.900440 7.933999 30 C 6.410528 6.753830 6.649702 6.769705 6.699919 31 C 9.966429 10.168704 10.029135 10.282683 10.360315 32 H 5.601104 6.297205 7.014322 6.620702 5.745327 33 H 5.550081 6.188281 6.097888 4.998649 3.959232 34 H 1.081957 2.111672 3.400772 3.844189 3.424428 35 H 3.307906 2.191182 1.087889 2.160736 3.330942 36 H 3.478784 4.372571 4.345387 3.673543 2.716032 37 H 5.566790 6.328604 7.125310 7.549191 7.134756 38 H 7.262993 7.857194 8.352082 8.729348 8.448933 39 H 9.245936 9.648486 9.895960 10.275297 10.168030 40 H 8.186931 8.326180 7.935532 8.004371 8.129581 41 H 5.828911 6.135617 5.875987 5.869143 5.817329 42 H 4.305115 5.249208 5.266668 4.257159 2.955877 43 H 4.686646 5.889564 6.296384 5.542115 4.214128 21 22 23 24 25 21 C 0.000000 22 C 1.477282 0.000000 23 C 3.891386 2.426016 0.000000 24 C 3.613829 2.218230 1.367284 0.000000 25 C 4.866467 3.590057 2.538748 1.476038 0.000000 26 C 6.095831 4.722323 3.025676 2.508129 1.401066 27 C 7.281770 5.975050 4.407068 3.779289 2.421972 28 C 7.452569 6.309609 5.206690 4.269123 2.793202 29 C 6.494593 5.523389 4.950648 3.766100 2.422550 30 C 5.134993 4.138709 3.769048 2.487172 1.400524 31 C 8.830352 7.727109 6.617275 5.703867 4.227959 32 H 6.306970 7.324796 9.044290 9.460909 10.892068 33 H 5.021219 6.471228 8.805700 8.619987 9.798823 34 H 2.971004 3.094165 4.327950 4.713253 6.048594 35 H 4.849247 5.225727 6.631150 6.183912 6.850674 36 H 1.084663 2.128123 4.481880 3.910807 4.948065 37 H 4.933439 3.484574 1.079810 2.211711 2.943293 38 H 6.290855 4.842031 2.734244 2.738192 2.163327 39 H 8.221811 6.865527 5.066732 4.652038 3.403994 40 H 6.954874 6.158496 5.889860 4.633058 3.404807 41 H 4.487706 3.747390 4.037922 2.681311 2.148558 42 H 2.757936 4.154287 6.492261 6.216440 7.365757 43 H 3.068427 4.102532 6.086624 6.129597 7.410057 26 27 28 29 30 26 C 0.000000 27 C 1.385351 0.000000 28 C 2.407602 1.400170 0.000000 29 C 2.790073 2.427813 1.399457 0.000000 30 C 2.414385 2.789003 2.406840 1.385824 0.000000 31 C 3.718833 2.453244 1.434756 2.453181 3.718746 32 H 11.914824 13.235347 13.618644 12.744923 11.369987 33 H 11.067532 12.194200 12.191576 11.060075 9.811117 34 H 7.011499 8.278065 8.692405 7.948531 6.619981 35 H 8.022318 8.846773 8.650987 7.585704 6.612346 36 H 6.253830 7.322574 7.319998 6.248213 4.960626 37 H 2.919473 4.249709 5.280423 5.304667 4.305669 38 H 1.083775 2.130181 3.383684 3.873698 3.403014 39 H 2.145727 1.083606 2.158708 3.409792 3.872598 40 H 3.873833 3.410014 2.158124 1.083764 2.146842 41 H 3.393942 3.872007 3.390688 2.143167 1.083032 42 H 8.610680 9.729987 9.770191 8.699964 7.433988 43 H 8.481605 9.702711 9.976163 9.090906 7.778447 31 32 33 34 35 31 C 0.000000 32 H 15.028840 0.000000 33 H 13.481019 4.168059 0.000000 34 H 10.081857 5.508632 6.089017 0.000000 35 H 9.759454 8.051608 7.096219 4.194797 0.000000 36 H 8.637180 6.877711 4.886371 3.980544 5.092953 37 H 6.619499 9.735087 9.781574 5.026405 7.430521 38 H 4.581361 11.771374 11.270712 6.940697 8.456630 39 H 2.676609 14.045099 13.163976 9.076137 9.794694 40 H 2.676738 13.216083 11.248734 8.536460 7.690510 41 H 4.593554 10.746170 8.943475 6.190784 5.870814 42 H 11.076727 5.194717 2.569968 4.779895 6.240631 43 H 11.336293 4.815473 3.517225 4.763226 7.306196 36 37 38 39 40 36 H 0.000000 37 H 5.554091 0.000000 38 H 6.594231 2.274658 0.000000 39 H 8.312551 4.701137 2.451798 0.000000 40 H 6.576645 6.322310 4.957432 4.305552 0.000000 41 H 4.180741 4.779573 4.297609 4.955603 2.473111 42 H 2.491055 7.499046 8.827980 10.686030 8.974658 43 H 3.201691 6.966850 8.493691 10.555639 9.542321 41 42 43 41 H 0.000000 42 H 6.638585 0.000000 43 H 7.178225 1.774339 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3247168 0.0641718 0.0618444 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.5850473023 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.5509319277 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-64300.chk" B after Tr= -0.006506 0.009294 -0.005121 Rot= 1.000000 -0.000217 0.000128 0.000378 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= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 63. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1811 1317. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 63. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1867 692. Error on total polarization charges = 0.00963 SCF Done: E(RwB97XD) = -1754.31395610 A.U. after 11 cycles NFock= 11 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 -0.000086029 -0.000036650 -0.000571276 2 9 0.000441730 0.000168765 0.000239860 3 9 0.000577364 0.000447688 -0.000215843 4 8 0.000375571 0.000622790 0.001504398 5 1 0.000163984 -0.000450047 -0.001265875 6 7 -0.000125473 -0.000179683 0.000740525 7 7 0.000101383 -0.000079441 -0.000035467 8 7 -0.000290318 -0.000025029 0.001181980 9 7 -0.000366649 -0.000384764 -0.000144038 10 7 0.000138702 -0.000312223 -0.000519974 11 6 0.000340811 0.000930308 -0.000144456 12 6 0.000189696 -0.000734622 -0.001268319 13 6 -0.000172416 -0.000237129 -0.000253103 14 6 -0.000563642 -0.000708413 -0.000121874 15 6 -0.000636603 0.001153945 -0.000573073 16 6 0.000313533 -0.000550920 0.000127557 17 6 -0.000525394 0.000615528 -0.000129695 18 6 0.000324868 -0.001454600 -0.000296364 19 6 0.000229552 0.001314486 -0.000040821 20 6 -0.001008311 -0.000718628 0.000573713 21 6 0.000347459 -0.000479081 0.000270697 22 6 -0.000084452 -0.000205043 0.000629885 23 6 0.000622311 0.000253175 -0.000186090 24 6 -0.000030908 0.000503640 0.000002604 25 6 0.000021653 0.000048164 0.000034578 26 6 0.000155201 0.000679347 -0.000138212 27 6 0.000282956 0.000526113 -0.000484296 28 6 -0.000080706 -0.000031800 0.000203299 29 6 -0.000186246 -0.000880197 0.000018336 30 6 -0.000065473 -0.000380706 -0.000079018 31 6 -0.000240779 0.000522192 0.000877374 32 1 -0.000007150 -0.000021373 -0.000186534 33 1 -0.000069655 0.000296048 -0.000131371 34 1 -0.000164810 -0.000060953 0.000092636 35 1 -0.000119196 0.000156237 -0.000005213 36 1 0.000034743 0.000270532 0.000156056 37 1 -0.000116970 -0.000078793 0.000130061 38 1 0.000048061 -0.000307485 -0.000147480 39 1 -0.000092000 0.000059036 0.000283055 40 1 -0.000052965 0.000135376 0.000201598 41 1 0.000123487 -0.000070447 -0.000286548 42 1 -0.000101372 0.000123066 -0.000040765 43 1 0.000354449 -0.000438408 -0.000002505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001504398 RMS 0.000464143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001342537 RMS 0.000257392 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= -6.89D-05 DEPred=-8.40D-05 R= 8.21D-01 TightC=F SS= 1.41D+00 RLast= 6.13D-02 DXNew= 5.0454D-01 1.8388D-01 Trust test= 8.21D-01 RLast= 6.13D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00587 0.00987 0.01069 0.01089 0.01160 Eigenvalues --- 0.01442 0.01553 0.01569 0.01612 0.01646 Eigenvalues --- 0.01756 0.01773 0.01787 0.01854 0.02006 Eigenvalues --- 0.02063 0.02096 0.02103 0.02105 0.02152 Eigenvalues --- 0.02158 0.02187 0.02187 0.02213 0.02214 Eigenvalues --- 0.02217 0.02249 0.02330 0.02383 0.02452 Eigenvalues --- 0.02496 0.02518 0.02549 0.02587 0.02698 Eigenvalues --- 0.02864 0.02903 0.04586 0.04978 0.05465 Eigenvalues --- 0.06562 0.09168 0.09180 0.11337 0.12294 Eigenvalues --- 0.12792 0.15780 0.15967 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16112 Eigenvalues --- 0.16302 0.17450 0.17977 0.20480 0.20809 Eigenvalues --- 0.22014 0.22448 0.23037 0.23072 0.23337 Eigenvalues --- 0.23497 0.23820 0.24251 0.24550 0.24588 Eigenvalues --- 0.24689 0.24992 0.24998 0.25000 0.25000 Eigenvalues --- 0.26055 0.29284 0.30364 0.30531 0.30772 Eigenvalues --- 0.32158 0.33321 0.33412 0.34512 0.34904 Eigenvalues --- 0.35006 0.35077 0.35145 0.35302 0.35329 Eigenvalues --- 0.35391 0.35425 0.35512 0.35657 0.35736 Eigenvalues --- 0.35902 0.35931 0.36158 0.36911 0.40115 Eigenvalues --- 0.40436 0.41936 0.42550 0.45775 0.46065 Eigenvalues --- 0.46755 0.47924 0.48032 0.48495 0.49041 Eigenvalues --- 0.49652 0.50799 0.51745 0.53229 0.54325 Eigenvalues --- 0.55062 0.56124 0.57692 0.58132 0.61059 Eigenvalues --- 0.62981 0.65077 1.28724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-8.87092806D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29550 0.07755 -0.03255 -0.34050 Iteration 1 RMS(Cart)= 0.01298092 RMS(Int)= 0.00004096 Iteration 2 RMS(Cart)= 0.00006984 RMS(Int)= 0.00001064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29347 -0.00017 -0.00028 -0.00035 -0.00063 3.29283 R2 3.23895 0.00023 -0.00122 0.00116 -0.00006 3.23889 R3 2.53886 -0.00052 0.00283 -0.00184 0.00099 2.53985 R4 2.54781 0.00070 -0.00247 0.00194 -0.00053 2.54728 R5 1.84519 0.00134 -0.00285 0.00340 0.00055 1.84574 R6 2.60327 -0.00036 -0.00056 -0.00048 -0.00104 2.60224 R7 2.56200 -0.00077 0.00167 -0.00205 -0.00038 2.56162 R8 2.50217 -0.00088 0.00317 -0.00295 0.00023 2.50239 R9 2.55936 0.00002 -0.00056 -0.00030 -0.00086 2.55851 R10 2.49571 0.00033 -0.00048 0.00077 0.00028 2.49599 R11 2.53107 0.00065 -0.00240 0.00217 -0.00023 2.53084 R12 2.74747 -0.00017 0.00137 -0.00104 0.00033 2.74781 R13 2.46073 -0.00041 0.00115 -0.00098 0.00017 2.46089 R14 2.60374 -0.00070 0.00119 -0.00206 -0.00088 2.60286 R15 2.19248 -0.00062 0.00059 -0.00066 -0.00007 2.19241 R16 2.04095 0.00015 -0.00037 0.00040 0.00003 2.04098 R17 2.03959 0.00018 -0.00053 0.00062 0.00009 2.03968 R18 2.86749 0.00018 -0.00042 0.00044 0.00002 2.86751 R19 2.05300 0.00006 -0.00080 0.00075 -0.00005 2.05295 R20 2.06375 0.00052 -0.00149 0.00198 0.00049 2.06424 R21 2.95847 0.00072 0.00425 0.00095 0.00520 2.96367 R22 2.77906 0.00020 -0.00240 0.00105 -0.00136 2.77770 R23 2.80088 -0.00010 -0.00261 0.00079 -0.00183 2.79906 R24 2.78008 0.00020 -0.00318 0.00126 -0.00191 2.77817 R25 2.98985 0.00029 0.00222 0.00039 0.00262 2.99247 R26 2.54279 0.00011 -0.00010 0.00016 0.00005 2.54284 R27 2.04460 0.00010 -0.00032 0.00031 -0.00001 2.04460 R28 2.74418 -0.00057 -0.00190 -0.00051 -0.00241 2.74177 R29 2.54765 0.00016 0.00336 -0.00098 0.00239 2.55004 R30 2.05581 0.00018 -0.00038 0.00058 0.00020 2.05602 R31 2.52219 0.00017 0.00369 -0.00105 0.00266 2.52485 R32 2.79166 -0.00014 0.00013 -0.00040 -0.00027 2.79139 R33 2.04972 0.00027 -0.00084 0.00103 0.00019 2.04991 R34 2.58379 0.00007 0.00003 0.00021 0.00024 2.58404 R35 2.04054 0.00018 -0.00057 0.00061 0.00004 2.04059 R36 2.78931 -0.00005 0.00032 -0.00018 0.00014 2.78945 R37 2.64763 -0.00039 0.00094 -0.00116 -0.00022 2.64741 R38 2.64661 -0.00054 0.00078 -0.00157 -0.00079 2.64582 R39 2.61793 0.00025 -0.00023 0.00071 0.00048 2.61841 R40 2.04804 0.00032 -0.00105 0.00121 0.00016 2.04820 R41 2.64594 -0.00042 0.00076 -0.00128 -0.00052 2.64542 R42 2.04772 0.00020 -0.00074 0.00080 0.00005 2.04777 R43 2.64459 -0.00031 0.00056 -0.00089 -0.00033 2.64426 R44 2.71130 0.00042 -0.00087 0.00139 0.00052 2.71182 R45 2.61883 0.00033 -0.00028 0.00091 0.00063 2.61945 R46 2.04802 0.00016 -0.00069 0.00065 -0.00004 2.04798 R47 2.04663 0.00021 -0.00060 0.00082 0.00022 2.04685 A1 1.55580 -0.00051 0.00173 -0.00267 -0.00094 1.55486 A2 1.86431 0.00031 -0.00070 0.00109 0.00039 1.86470 A3 1.79365 0.00009 0.00060 -0.00214 -0.00154 1.79211 A4 1.79389 -0.00008 0.00105 -0.00170 -0.00065 1.79324 A5 1.91128 -0.00053 0.00150 -0.00156 -0.00005 1.91123 A6 2.09623 0.00050 0.00088 0.00031 0.00118 2.09741 A7 2.27545 0.00003 -0.00240 0.00127 -0.00112 2.27432 A8 1.94945 0.00013 -0.00062 0.00027 -0.00035 1.94910 A9 2.00007 0.00018 -0.00171 0.00299 0.00128 2.00135 A10 2.15972 -0.00021 0.00160 -0.00249 -0.00089 2.15883 A11 2.12340 0.00002 0.00011 -0.00051 -0.00040 2.12300 A12 1.92586 0.00033 -0.00144 0.00240 0.00096 1.92681 A13 2.21402 -0.00034 0.00193 -0.00286 -0.00094 2.21308 A14 2.14329 0.00001 -0.00049 0.00049 -0.00001 2.14328 A15 1.92635 0.00057 -0.00162 0.00280 0.00117 1.92752 A16 1.88891 -0.00028 0.00101 -0.00188 -0.00087 1.88804 A17 1.90603 -0.00020 0.00154 -0.00171 -0.00017 1.90586 A18 1.96142 -0.00022 0.00106 -0.00183 -0.00077 1.96065 A19 1.87689 -0.00002 -0.00024 0.00097 0.00073 1.87763 A20 1.90366 0.00015 -0.00174 0.00165 -0.00009 1.90357 A21 1.97882 -0.00026 0.00273 -0.00230 0.00040 1.97921 A22 2.00563 0.00026 -0.00405 0.00520 0.00116 2.00678 A23 2.00579 0.00014 0.00144 -0.00213 -0.00069 2.00510 A24 2.11622 0.00008 -0.00165 0.00034 -0.00132 2.11490 A25 2.10635 -0.00001 -0.00026 0.00042 0.00014 2.10649 A26 2.03599 -0.00032 -0.00019 -0.00144 -0.00163 2.03436 A27 2.16780 0.00030 0.00133 0.00058 0.00191 2.16971 A28 1.94249 0.00011 0.00031 0.00146 0.00175 1.94424 A29 2.07361 -0.00010 -0.00135 0.00077 -0.00057 2.07303 A30 2.09444 -0.00001 0.00082 -0.00241 -0.00158 2.09286 A31 2.10083 -0.00029 -0.00030 -0.00086 -0.00120 2.09964 A32 2.07907 0.00026 -0.00047 0.00144 0.00098 2.08006 A33 2.10316 0.00003 0.00078 -0.00059 0.00021 2.10337 A34 2.11053 -0.00006 -0.00103 -0.00042 -0.00144 2.10909 A35 2.07647 -0.00008 -0.00020 -0.00056 -0.00076 2.07571 A36 2.08116 0.00014 0.00163 0.00026 0.00188 2.08304 A37 2.02268 0.00063 0.00269 0.00206 0.00472 2.02740 A38 2.06871 -0.00026 -0.00049 -0.00127 -0.00180 2.06692 A39 2.17555 -0.00036 -0.00050 -0.00195 -0.00250 2.17305 A40 2.14395 -0.00082 -0.00654 -0.00031 -0.00683 2.13712 A41 2.06672 0.00017 -0.00056 -0.00024 -0.00083 2.06589 A42 2.12165 -0.00052 -0.00320 -0.00012 -0.00336 2.11829 A43 2.08799 0.00036 0.00461 0.00033 0.00491 2.09290 A44 2.19207 -0.00027 0.00008 0.00038 0.00048 2.19254 A45 2.02664 0.00026 -0.00214 0.00252 0.00038 2.02702 A46 2.13448 -0.00006 -0.00304 0.00126 -0.00178 2.13271 A47 1.93338 -0.00006 -0.00008 -0.00200 -0.00208 1.93130 A48 1.94454 -0.00000 0.00240 -0.00175 0.00064 1.94519 A49 1.99073 0.00037 -0.00103 0.00203 0.00100 1.99173 A50 2.19608 -0.00000 -0.00035 0.00016 -0.00020 2.19589 A51 2.09626 -0.00037 0.00136 -0.00214 -0.00078 2.09548 A52 1.93065 0.00027 -0.00130 0.00216 0.00086 1.93151 A53 2.10194 -0.00006 -0.00076 -0.00028 -0.00104 2.10089 A54 2.25058 -0.00022 0.00207 -0.00192 0.00015 2.25073 A55 1.99805 -0.00027 0.00120 -0.00169 -0.00050 1.99755 A56 2.07842 -0.00015 0.00082 -0.00094 -0.00012 2.07830 A57 2.20667 0.00041 -0.00201 0.00264 0.00063 2.20729 A58 2.11716 0.00035 -0.00167 0.00220 0.00053 2.11769 A59 2.08844 -0.00014 0.00070 -0.00086 -0.00016 2.08829 A60 2.07758 -0.00021 0.00097 -0.00134 -0.00037 2.07721 A61 2.10717 0.00014 -0.00063 0.00082 0.00018 2.10736 A62 2.10354 -0.00019 0.00130 -0.00150 -0.00019 2.10334 A63 2.07242 0.00006 -0.00066 0.00067 0.00001 2.07243 A64 2.08761 0.00025 -0.00124 0.00148 0.00024 2.08785 A65 2.09808 0.00011 -0.00121 0.00139 0.00018 2.09826 A66 2.09748 -0.00036 0.00245 -0.00287 -0.00042 2.09706 A67 2.09907 -0.00053 0.00267 -0.00318 -0.00050 2.09857 A68 2.09167 0.00025 -0.00099 0.00133 0.00034 2.09201 A69 2.09244 0.00028 -0.00168 0.00184 0.00016 2.09260 A70 2.08682 0.00038 -0.00215 0.00243 0.00027 2.08709 A71 2.09736 -0.00038 0.00269 -0.00300 -0.00031 2.09706 A72 2.09900 0.00000 -0.00054 0.00057 0.00003 2.09904 A73 2.10810 -0.00002 0.00038 -0.00021 0.00017 2.10827 A74 2.08115 -0.00023 0.00192 -0.00220 -0.00028 2.08087 A75 2.09394 0.00025 -0.00230 0.00241 0.00011 2.09404 A76 3.14372 -0.00017 0.00052 -0.00494 -0.00442 3.13931 A77 3.14157 0.00000 -0.00001 -0.00001 -0.00002 3.14155 D1 0.01124 -0.00018 0.00053 -0.00611 -0.00559 0.00566 D2 3.13631 -0.00011 -0.00083 -0.00257 -0.00340 3.13291 D3 -0.01236 0.00018 -0.00061 0.00633 0.00572 -0.00664 D4 3.12361 0.00003 0.00136 0.00019 0.00155 3.12515 D5 -0.84809 -0.00013 -0.00141 -0.00479 -0.00618 -0.85428 D6 1.69105 0.00002 -0.00632 -0.00003 -0.00633 1.68472 D7 2.91342 0.00005 -0.00667 0.00067 -0.00602 2.90740 D8 -0.00746 -0.00003 0.00047 -0.00146 -0.00099 -0.00846 D9 3.13393 0.00002 0.00002 0.00030 0.00032 3.13424 D10 0.00705 -0.00002 -0.00045 0.00015 -0.00030 0.00675 D11 -3.13919 0.00015 -0.00566 0.00717 0.00150 -3.13769 D12 0.00001 -0.00008 -0.00002 -0.00188 -0.00189 -0.00188 D13 3.12092 -0.00006 -0.00069 -0.00091 -0.00161 3.11932 D14 0.00473 0.00007 -0.00029 0.00209 0.00181 0.00654 D15 -3.13667 0.00002 0.00015 0.00038 0.00053 -3.13614 D16 -0.00471 0.00007 0.00031 0.00111 0.00143 -0.00328 D17 3.14130 -0.00009 0.00529 -0.00556 -0.00028 3.14103 D18 -3.12282 0.00004 0.00103 0.00003 0.00106 -3.12175 D19 0.02320 -0.00012 0.00600 -0.00664 -0.00064 0.02256 D20 -0.83076 -0.00009 0.01019 -0.00334 0.00685 -0.82391 D21 -2.98380 0.00001 0.00923 -0.00160 0.00764 -2.97617 D22 1.22906 0.00010 0.00987 -0.00153 0.00834 1.23740 D23 2.28525 -0.00006 0.00941 -0.00218 0.00723 2.29247 D24 0.13220 0.00003 0.00845 -0.00044 0.00801 0.14021 D25 -1.93813 0.00013 0.00909 -0.00037 0.00872 -1.92941 D26 -0.00675 0.00012 -0.00028 0.00405 0.00377 -0.00297 D27 -3.13285 0.00005 0.00101 0.00071 0.00172 -3.13114 D28 -0.00319 0.00002 -0.00021 0.00102 0.00081 -0.00237 D29 -3.13480 -0.00001 -0.00018 0.00003 -0.00014 -3.13494 D30 1.16132 0.00027 0.00012 0.00721 0.00733 1.16865 D31 -1.33533 0.00005 0.00614 0.00034 0.00648 -1.32884 D32 -2.63968 0.00013 0.00651 0.00033 0.00684 -2.63283 D33 -3.01154 0.00016 0.00100 0.00553 0.00652 -3.00502 D34 0.77500 -0.00006 0.00702 -0.00135 0.00567 0.78067 D35 -0.52935 0.00002 0.00738 -0.00136 0.00603 -0.52332 D36 -0.91629 0.00019 -0.00067 0.00711 0.00642 -0.90987 D37 2.87024 -0.00002 0.00534 0.00023 0.00558 2.87582 D38 1.56589 0.00006 0.00571 0.00022 0.00594 1.57183 D39 -0.02832 0.00001 0.00566 -0.00648 -0.00084 -0.02916 D40 -2.58284 -0.00019 0.00279 -0.00806 -0.00529 -2.58812 D41 2.45921 0.00006 0.00182 -0.00209 -0.00026 2.45894 D42 -0.09531 -0.00015 -0.00105 -0.00367 -0.00470 -0.10002 D43 0.08105 -0.00011 0.00223 -0.00532 -0.00309 0.07796 D44 2.66979 -0.00011 0.00363 -0.00334 0.00029 2.67008 D45 -2.39167 0.00017 -0.00469 0.00170 -0.00298 -2.39465 D46 0.19707 0.00017 -0.00329 0.00369 0.00040 0.19747 D47 -2.92747 -0.00010 0.00008 0.00325 0.00334 -2.92413 D48 0.23028 -0.00007 -0.00077 0.00438 0.00362 0.23390 D49 -0.29990 0.00016 0.00297 0.00449 0.00746 -0.29244 D50 2.85785 0.00019 0.00212 0.00563 0.00774 2.86559 D51 2.24442 0.00017 0.00297 0.00336 0.00634 2.25076 D52 -0.88101 0.00019 0.00212 0.00449 0.00661 -0.87440 D53 0.10409 -0.00004 -0.00528 -0.00330 -0.00858 0.09550 D54 3.12238 -0.00001 0.00143 -0.00362 -0.00217 3.12021 D55 -2.47732 -0.00010 -0.00785 -0.00398 -0.01184 -2.48916 D56 0.54097 -0.00007 -0.00113 -0.00431 -0.00542 0.53555 D57 1.26960 -0.00007 -0.00701 -0.00408 -0.01110 1.25850 D58 -1.99529 -0.00004 -0.00030 -0.00441 -0.00469 -1.99998 D59 -0.20947 -0.00016 -0.00204 -0.00235 -0.00437 -0.21385 D60 -2.55812 -0.00002 -0.00240 0.00161 -0.00079 -2.55891 D61 2.28228 -0.00012 -0.00230 -0.00213 -0.00442 2.27786 D62 -0.06637 0.00002 -0.00266 0.00183 -0.00083 -0.06721 D63 3.13243 0.00009 -0.00237 0.00364 0.00124 3.13367 D64 -0.19648 0.00005 0.00007 -0.00082 -0.00077 -0.19725 D65 -0.02555 0.00006 -0.00152 0.00251 0.00098 -0.02457 D66 2.92873 0.00002 0.00092 -0.00195 -0.00104 2.92769 D67 -2.82396 -0.00006 -0.00124 -0.00710 -0.00836 -2.83232 D68 0.50127 -0.00005 -0.01005 -0.00040 -0.01047 0.49080 D69 0.50127 -0.00002 -0.00353 -0.00274 -0.00631 0.49496 D70 -2.45669 -0.00001 -0.01234 0.00396 -0.00841 -2.46510 D71 -0.26420 0.00010 0.00499 0.00304 0.00800 -0.25621 D72 2.68111 0.00011 0.01445 -0.00400 0.01040 2.69151 D73 2.74634 0.00007 0.00471 0.00037 0.00506 2.75140 D74 -0.26796 -0.00001 -0.00248 0.00071 -0.00176 -0.26971 D75 -0.08544 0.00001 0.00593 0.00199 0.00793 -0.07751 D76 3.03872 0.00009 0.00447 0.00577 0.01025 3.04897 D77 1.24297 0.00010 0.00640 0.00304 0.00944 1.25241 D78 -1.91606 0.00018 0.00495 0.00682 0.01177 -1.90430 D79 -2.69596 -0.00007 0.00578 -0.00103 0.00475 -2.69121 D80 0.42820 0.00001 0.00432 0.00275 0.00707 0.43527 D81 0.01158 -0.00015 0.00059 -0.00558 -0.00499 0.00659 D82 -3.14085 -0.00012 0.00058 -0.00454 -0.00395 3.13838 D83 -3.12378 0.00001 -0.00156 0.00121 -0.00036 -3.12413 D84 0.00697 0.00004 -0.00157 0.00225 0.00068 0.00765 D85 -2.95978 0.00003 0.00019 0.00159 0.00178 -2.95800 D86 0.18216 0.00003 0.00002 0.00148 0.00150 0.18366 D87 0.19310 -0.00000 0.00020 0.00050 0.00070 0.19380 D88 -2.94814 -0.00001 0.00003 0.00039 0.00042 -2.94772 D89 -3.13312 0.00001 -0.00054 0.00046 -0.00007 -3.13319 D90 0.01972 0.00002 -0.00136 0.00146 0.00011 0.01983 D91 0.00812 0.00001 -0.00037 0.00057 0.00020 0.00833 D92 -3.12222 0.00002 -0.00119 0.00157 0.00038 -3.12184 D93 3.13514 -0.00001 0.00065 -0.00058 0.00006 3.13520 D94 -0.00488 -0.00001 0.00111 -0.00094 0.00017 -0.00470 D95 -0.00611 -0.00001 0.00048 -0.00069 -0.00021 -0.00632 D96 3.13706 -0.00002 0.00095 -0.00104 -0.00010 3.13696 D97 -0.00466 -0.00000 -0.00005 -0.00004 -0.00010 -0.00476 D98 -3.14040 0.00000 -0.00019 0.00026 0.00007 -3.14033 D99 3.12587 -0.00002 0.00077 -0.00104 -0.00027 3.12560 D100 -0.00986 -0.00001 0.00063 -0.00073 -0.00010 -0.00997 D101 -0.00089 -0.00001 0.00037 -0.00038 -0.00001 -0.00090 D102 -3.13939 0.00000 0.00015 0.00001 0.00016 -3.13923 D103 3.13485 -0.00001 0.00049 -0.00067 -0.00018 3.13467 D104 -0.00365 -0.00000 0.00028 -0.00029 -0.00000 -0.00366 D105 0.00287 0.00000 -0.00025 0.00026 0.00001 0.00288 D106 -3.14053 0.00001 -0.00037 0.00046 0.00009 -3.14044 D107 3.14137 -0.00000 -0.00004 -0.00013 -0.00016 3.14121 D108 -0.00203 0.00000 -0.00016 0.00007 -0.00009 -0.00212 D109 0.00068 0.00000 -0.00018 0.00028 0.00010 0.00078 D110 3.14069 0.00001 -0.00064 0.00063 -0.00001 3.14068 D111 -3.13910 0.00000 -0.00006 0.00008 0.00002 -3.13907 D112 0.00091 0.00001 -0.00053 0.00044 -0.00009 0.00082 Item Value Threshold Converged? Maximum Force 0.001343 0.000002 NO RMS Force 0.000257 0.000001 NO Maximum Displacement 0.065295 0.000006 NO RMS Displacement 0.012980 0.000004 NO Predicted change in Energy=-3.996795D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.687155 5.264725 7.288933 2 9 0 -1.117460 8.018676 3.921321 3 9 0 3.886430 9.705359 3.954899 4 8 0 3.116598 5.638427 4.848735 5 1 0 3.295536 5.416431 3.914557 6 7 0 5.280867 7.443617 0.933001 7 7 0 4.384213 6.035906 2.446613 8 7 0 4.980511 7.080184 3.068680 9 7 0 2.054209 7.516787 8.463680 10 7 0 -0.497308 9.389581 15.393925 11 6 0 4.587655 6.302915 1.169159 12 6 0 5.504618 7.905767 2.153609 13 6 0 4.954647 7.178414 4.519205 14 6 0 3.551947 6.930441 5.042182 15 6 0 2.437822 8.028515 4.930151 16 6 0 1.074183 7.556741 4.595694 17 6 0 0.120945 8.435653 4.235798 18 6 0 0.359368 9.855739 4.413489 19 6 0 1.647424 10.254250 4.358309 20 6 0 2.667654 9.395433 4.440219 21 6 0 3.095311 7.556502 6.291230 22 6 0 2.314374 6.889166 7.352708 23 6 0 1.037460 5.483209 8.859847 24 6 0 1.330052 6.732069 9.333720 25 6 0 0.937820 7.287486 10.643902 26 6 0 0.396130 6.473818 11.647481 27 6 0 0.022943 7.009924 12.869456 28 6 0 0.194413 8.379026 13.105827 29 6 0 0.740484 9.202265 12.114831 30 6 0 1.107664 8.654253 10.895697 31 6 0 -0.187628 8.939139 14.370593 32 1 0 4.223367 5.650819 0.389061 33 1 0 6.031142 8.810745 2.415889 34 1 0 0.851214 6.499931 4.659415 35 1 0 -0.465725 10.481690 4.746874 36 1 0 3.733791 8.333671 6.697512 37 1 0 0.476510 4.691456 9.333662 38 1 0 0.271017 5.409497 11.485240 39 1 0 -0.394130 6.372533 13.640200 40 1 0 0.873593 10.261795 12.299707 41 1 0 1.530193 9.285700 10.123720 42 1 0 5.332638 8.157623 4.799351 43 1 0 5.605356 6.410120 4.942916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.175995 0.000000 3 F 5.972589 5.280620 0.000000 4 O 2.852635 4.944990 4.234563 0.000000 5 H 3.741165 5.123111 4.329629 0.976724 0.000000 6 N 7.619725 7.085150 4.023904 4.824495 4.115908 7 N 5.596150 6.031132 3.998450 2.745000 1.929721 8 N 5.652664 6.228404 2.978917 2.953206 2.514501 9 N 2.566426 5.562769 5.336289 4.210075 5.162064 10 N 9.352926 11.570852 12.254314 11.761484 12.725859 11 C 6.851450 6.562513 4.452942 4.018063 3.161113 12 C 6.922403 6.854887 3.016904 4.255252 3.765338 13 C 4.691492 6.159057 2.800890 2.420449 2.494559 14 C 3.361539 4.923814 2.999039 1.377044 1.905127 15 C 3.710241 3.695655 2.421031 2.485937 2.930885 16 C 3.589235 2.339116 3.596653 2.813435 3.159001 17 C 4.672198 1.344029 3.983709 4.144165 4.392827 18 C 5.577509 2.407914 3.559928 5.057418 5.345790 19 C 5.786665 3.582365 2.340335 4.868759 5.130076 20 C 5.112661 4.061011 1.347963 3.805724 4.062390 21 C 2.868894 4.855669 3.271376 2.400053 3.204460 22 C 1.742492 4.982740 4.684807 2.911665 3.866848 23 C 1.713946 5.954940 7.071188 4.520611 5.436843 24 C 2.542003 6.077807 6.656369 4.950040 5.912813 25 C 3.988594 7.067666 7.699557 6.407061 7.371822 26 C 4.703785 8.023159 9.044384 7.370331 8.326028 27 C 6.079274 9.076741 10.082720 8.705382 9.666401 28 C 6.764866 9.284719 9.956387 9.177670 10.142652 29 C 6.299977 8.484483 8.759828 8.434632 9.386444 30 C 4.983318 7.348269 7.549904 7.049594 8.000412 31 C 8.195490 10.530866 11.210340 10.605583 11.570247 32 H 7.361364 6.827009 5.409993 4.594974 3.653072 33 H 7.429066 7.348211 2.787234 4.947414 4.609870 34 H 3.023060 2.593656 4.470308 2.431048 2.775517 35 H 6.189805 2.678196 4.491232 6.024999 6.363701 36 H 3.735897 5.598312 3.070302 3.326146 4.055514 37 H 2.444426 6.550157 8.105422 5.289744 6.151357 38 H 4.431185 8.120871 9.393172 7.224468 8.152485 39 H 6.774775 9.883804 11.101170 9.494945 10.445855 40 H 7.123233 8.899057 8.889467 9.051165 9.982690 41 H 4.922286 6.861863 6.616821 6.606417 7.526047 42 H 5.277918 6.511068 2.280374 3.355536 3.527999 43 H 4.708293 6.987658 3.845710 2.607354 2.716653 6 7 8 9 10 6 N 0.000000 7 N 2.253145 0.000000 8 N 2.187104 1.353903 0.000000 9 N 8.193156 6.620197 6.153038 0.000000 10 N 15.693707 14.237600 13.683986 7.618786 0.000000 11 C 1.355550 1.320823 2.089656 7.816768 15.418442 12 C 1.324210 2.199440 1.339265 7.202334 14.612693 13 C 3.610763 2.434410 1.454077 4.907740 12.364167 14 C 4.487525 2.868769 2.440886 3.780697 11.384306 15 C 4.939861 3.731874 3.290847 3.590940 10.952537 16 C 5.578917 4.229396 4.221170 3.990408 11.064840 17 C 6.206239 5.209167 5.178305 4.738861 11.215882 18 C 6.492557 5.887198 5.555824 4.974658 11.023664 19 C 5.730122 5.379500 4.779885 4.951085 11.275299 20 C 4.789472 4.267020 3.548352 4.482618 11.401785 21 C 5.787920 4.330653 3.763732 2.409359 9.956212 22 C 7.093669 5.392778 5.049522 1.302249 8.877995 23 C 9.202423 7.255053 7.185791 2.307850 7.765915 24 C 9.310603 7.566028 7.259322 1.377373 6.864962 25 C 10.638987 8.979956 8.588964 2.460137 5.388981 26 C 11.815298 10.037556 9.745771 3.738128 4.830709 27 C 13.050396 11.340416 10.983516 4.877891 3.508044 28 C 13.225911 11.690315 11.195447 5.074626 2.595206 29 C 12.195953 10.806342 10.213418 4.230558 3.509939 30 C 10.869066 9.432843 8.873490 2.846838 4.832256 31 C 14.584578 13.096251 12.565772 6.476152 1.160176 32 H 2.151350 2.099449 3.129970 8.566595 16.168150 33 H 2.151954 3.226925 2.127158 7.352964 14.539090 34 H 5.865027 4.194507 4.462984 4.117477 11.198138 35 H 7.536500 6.969799 6.636872 5.381019 10.702963 36 H 6.034504 4.875748 4.036578 2.570533 9.728553 37 H 10.061180 8.031757 8.077254 3.350895 7.729650 38 H 11.856897 9.950253 9.788207 4.092710 5.631094 39 H 13.957999 12.175478 11.880428 5.839524 3.491243 40 H 12.512721 11.281225 10.592510 4.862512 3.494899 41 H 10.096046 8.811615 8.157364 2.481810 5.647709 42 H 3.932067 3.307048 2.068838 4.958434 12.155287 43 H 4.153652 2.804060 2.086187 5.121634 12.463679 11 12 13 14 15 11 C 0.000000 12 C 2.092630 0.000000 13 C 3.481952 2.535262 0.000000 14 C 4.057929 3.620502 1.517420 0.000000 15 C 4.663104 4.138778 2.688114 1.568308 0.000000 16 C 5.065344 5.070932 3.899613 2.594401 1.481196 17 C 5.822744 5.796570 5.002564 3.832453 2.452714 18 C 6.405205 5.948365 5.319383 4.375521 2.815255 19 C 5.867596 5.025337 4.519334 3.891349 2.430150 20 C 4.893864 3.936502 3.186181 2.687103 1.470144 21 C 5.480345 4.800692 2.596180 1.469895 1.583548 22 C 6.614210 6.183992 3.883741 2.621416 2.679951 23 C 8.510140 8.414149 6.087630 4.794965 4.886932 24 C 8.800921 8.388001 6.042886 4.836680 4.722218 25 C 10.201051 9.660382 7.325210 6.191963 5.953661 26 C 11.286865 10.875694 8.490516 7.334689 7.190835 27 C 12.579087 12.069825 9.699319 8.586409 8.360726 28 C 12.887780 12.180859 9.890975 8.854028 8.485130 29 C 11.958876 11.117726 8.919007 7.942788 7.475177 30 C 10.594559 9.814150 7.591906 6.573408 6.143990 31 C 14.283938 13.517552 11.251355 10.248832 9.840944 32 H 1.080041 3.136882 4.463900 4.872348 5.427993 33 H 3.150746 1.079353 2.871808 4.071776 4.454811 34 H 5.116805 5.468967 4.161509 2.761486 2.219728 35 H 7.469863 7.000385 6.351685 5.370313 3.805555 36 H 5.951113 4.895506 2.751387 2.177669 2.212741 37 H 9.282102 9.336317 7.029770 5.734820 5.862901 38 H 11.218426 10.986413 8.578525 7.388557 7.384002 39 H 13.429441 13.003376 10.604311 9.476745 9.307372 40 H 12.383702 11.399147 9.311200 8.422777 7.857780 41 H 9.921152 9.012376 6.897690 5.954559 5.420098 42 H 4.144061 2.663261 1.086375 2.176190 2.900644 43 H 3.910045 3.166597 1.092350 2.120631 3.557054 16 17 18 19 20 16 C 0.000000 17 C 1.345613 0.000000 18 C 2.414446 1.450884 0.000000 19 C 2.767943 2.377486 1.349424 0.000000 20 C 2.438055 2.729230 2.353887 1.336093 0.000000 21 C 2.638143 3.720829 4.037052 3.620830 2.644013 22 C 3.095942 4.113135 4.611032 4.553574 3.858598 23 C 4.741717 5.562261 6.272872 6.587772 6.123410 24 C 4.816061 5.509351 5.908318 6.104196 5.729664 25 C 6.055734 6.561202 6.763769 6.986695 6.776537 26 C 7.166601 7.671869 7.985573 8.305988 8.101870 27 C 8.358185 8.751135 8.928338 9.252255 9.150803 28 C 8.594912 8.870514 8.818426 9.063487 9.068780 29 C 7.704319 7.940446 7.738407 7.879902 7.915237 30 C 6.394974 6.736146 6.634948 6.751947 6.682524 31 C 9.952479 10.151985 10.014154 10.263663 10.342784 32 H 5.589783 6.275553 6.986263 6.601666 5.731864 33 H 5.558373 6.195417 6.103396 5.007362 3.968982 34 H 1.081954 2.111816 3.400565 3.849614 3.425119 35 H 3.309002 2.188983 1.087997 2.160582 3.330474 36 H 3.477754 4.372996 4.349734 3.676061 2.712814 37 H 5.569148 6.335113 7.133838 7.554459 7.132622 38 H 7.260962 7.857134 8.353833 8.726928 8.441794 39 H 9.239122 9.641812 9.891040 10.265923 10.156382 40 H 8.167580 8.302283 7.913390 7.979015 8.108069 41 H 5.810018 6.113606 5.856834 5.847375 5.797244 42 H 4.305458 5.249442 5.269336 4.262765 2.960285 43 H 4.686878 5.889106 6.298649 5.548362 4.218399 21 22 23 24 25 21 C 0.000000 22 C 1.477138 0.000000 23 C 3.889870 2.424601 0.000000 24 C 3.612835 2.217652 1.367413 0.000000 25 C 4.865480 3.589640 2.539330 1.476113 0.000000 26 C 6.094851 4.721996 3.027130 2.508464 1.400948 27 C 7.280883 5.974927 4.408750 3.779837 2.422217 28 C 7.451879 6.309699 5.208151 4.269770 2.793777 29 C 6.493696 5.523167 4.951212 3.766170 2.422593 30 C 5.133899 4.138170 3.768970 2.486769 1.400106 31 C 8.829807 7.727426 6.619111 5.704788 4.228808 32 H 6.303946 7.325991 9.051647 9.462944 10.891982 33 H 5.021005 6.471399 8.805336 8.618441 9.796042 34 H 2.969029 3.089687 4.325741 4.704498 6.036706 35 H 4.860324 5.236941 6.645369 6.190608 6.851848 36 H 1.084764 2.128526 4.480070 3.910586 4.948328 37 H 4.931835 3.483081 1.079832 2.211930 2.944301 38 H 6.289993 4.841750 2.735975 2.738574 2.163174 39 H 8.221030 6.865527 5.068740 4.652723 3.404267 40 H 6.953879 6.158187 5.890193 4.632968 3.404751 41 H 4.486391 3.746575 4.037215 2.680520 2.148105 42 H 2.755482 4.151931 6.487578 6.213968 7.364125 43 H 3.071232 4.106963 6.088283 6.136859 7.420034 26 27 28 29 30 26 C 0.000000 27 C 1.385605 0.000000 28 C 2.407754 1.399897 0.000000 29 C 2.789520 2.427074 1.399282 0.000000 30 C 2.413660 2.788577 2.407167 1.386156 0.000000 31 C 3.719399 2.453492 1.435032 2.453383 3.719388 32 H 11.919610 13.238240 13.615864 12.737227 11.362994 33 H 11.065120 12.190918 12.187229 11.055036 9.806746 34 H 7.002917 8.267460 8.677803 7.930833 6.602884 35 H 8.026469 8.846938 8.644599 7.574871 6.604780 36 H 6.253097 7.322267 7.320912 6.249935 4.962265 37 H 2.921820 4.252394 5.282706 5.305845 4.306050 38 H 1.083861 2.130484 3.383825 3.873226 3.402349 39 H 2.146089 1.083634 2.158229 3.409030 3.872199 40 H 3.873260 3.409236 2.157762 1.083743 2.147143 41 H 3.393322 3.871696 3.391066 2.143625 1.083146 42 H 8.608205 9.728138 9.769745 8.700311 7.433874 43 H 8.490659 9.713555 9.989395 9.104912 7.791083 31 32 33 34 35 31 C 0.000000 32 H 15.025085 0.000000 33 H 13.476072 4.166679 0.000000 34 H 10.066574 5.507117 6.099584 0.000000 35 H 9.750527 8.019691 7.101748 4.194805 0.000000 36 H 8.638304 6.872696 4.882388 3.978152 5.104401 37 H 6.622278 9.745009 9.781516 5.025889 7.446693 38 H 4.581921 11.781532 11.269456 6.936682 8.466139 39 H 2.676488 14.051151 13.161084 9.067613 9.797017 40 H 2.676599 13.203999 11.242584 8.516230 7.673814 41 H 4.594230 10.734484 8.938388 6.170911 5.858716 42 H 11.076677 5.192804 2.568144 4.780239 6.247004 43 H 11.350581 4.819132 3.511432 4.763434 7.312601 36 37 38 39 40 36 H 0.000000 37 H 5.552017 0.000000 38 H 6.592718 2.277520 0.000000 39 H 8.311841 4.704285 2.452287 0.000000 40 H 6.578980 6.323272 4.956940 4.304696 0.000000 41 H 4.183432 4.779280 4.297001 4.955320 2.473621 42 H 2.488035 7.493748 8.824586 10.683774 8.975854 43 H 3.206464 6.966887 8.500495 10.565888 9.557581 41 42 43 41 H 0.000000 42 H 6.639281 0.000000 43 H 7.191428 1.774472 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249389 0.0642405 0.0618930 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8279654197 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.7938399170 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-64300.chk" B after Tr= 0.009388 -0.002553 0.002152 Rot= 1.000000 0.000031 0.000092 -0.000218 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 3.55D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1811 1317. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2939 879. Error on total polarization charges = 0.00963 SCF Done: E(RwB97XD) = -1754.31399380 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000307927 -0.000037702 -0.000124438 2 9 0.000693453 0.000297581 0.000184227 3 9 0.000928619 0.000234167 -0.000251681 4 8 0.000277687 0.000501182 0.000602659 5 1 0.000089531 -0.000237077 -0.000912570 6 7 -0.000251488 -0.000240809 0.001347347 7 7 -0.000273855 -0.000098515 -0.000119482 8 7 -0.000138281 0.000142954 0.001361387 9 7 -0.000045435 -0.000457335 -0.000336733 10 7 0.000176282 -0.000131170 -0.000519861 11 6 0.000231326 0.000187367 -0.000481979 12 6 0.000320257 -0.000048469 -0.001308027 13 6 0.000052390 -0.000209105 -0.000416305 14 6 -0.000389729 -0.000207441 0.000004562 15 6 -0.000500845 0.000506269 -0.000331690 16 6 0.000511601 -0.000471396 0.000119298 17 6 -0.001041980 0.000284665 -0.000257818 18 6 0.000510064 -0.000977952 -0.000012980 19 6 0.000160949 0.000528325 -0.000161508 20 6 -0.001159915 -0.000220612 0.000432392 21 6 0.000239203 -0.000173111 0.000129555 22 6 -0.000228921 0.000182936 0.000382953 23 6 0.000046938 0.000205961 -0.000190292 24 6 -0.000000407 0.000162764 0.000151570 25 6 0.000043792 -0.000189445 0.000047461 26 6 0.000042093 0.000554673 0.000058395 27 6 0.000253863 0.000187928 -0.000557911 28 6 -0.000015623 0.000312246 0.000225151 29 6 -0.000066054 -0.000829897 -0.000255561 30 6 -0.000060644 0.000092247 0.000086473 31 6 -0.000293407 0.000085536 0.000763216 32 1 -0.000021236 -0.000061244 -0.000164277 33 1 -0.000070258 0.000282018 -0.000060509 34 1 -0.000154544 -0.000060282 0.000116085 35 1 -0.000153935 0.000120239 0.000003373 36 1 0.000027040 0.000168017 0.000160953 37 1 -0.000162753 -0.000023331 0.000183251 38 1 0.000034421 -0.000262210 -0.000121963 39 1 -0.000081933 0.000021306 0.000234601 40 1 -0.000034114 0.000157308 0.000161210 41 1 0.000096246 -0.000071711 -0.000189834 42 1 -0.000056408 0.000141247 -0.000005739 43 1 0.000158083 -0.000348121 0.000025040 ------------------------------------------------------------------- Cartesian Forces: Max 0.001361387 RMS 0.000388309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000984737 RMS 0.000202424 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= -3.77D-05 DEPred=-4.00D-05 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 5.43D-02 DXNew= 5.0454D-01 1.6290D-01 Trust test= 9.43D-01 RLast= 5.43D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00412 0.00961 0.01075 0.01089 0.01137 Eigenvalues --- 0.01442 0.01563 0.01600 0.01612 0.01650 Eigenvalues --- 0.01746 0.01787 0.01830 0.01846 0.01995 Eigenvalues --- 0.02075 0.02099 0.02105 0.02135 0.02152 Eigenvalues --- 0.02158 0.02187 0.02187 0.02213 0.02215 Eigenvalues --- 0.02217 0.02251 0.02379 0.02386 0.02463 Eigenvalues --- 0.02494 0.02536 0.02568 0.02610 0.02696 Eigenvalues --- 0.02842 0.03558 0.04586 0.05082 0.05615 Eigenvalues --- 0.06539 0.09169 0.09230 0.10780 0.12395 Eigenvalues --- 0.12879 0.15789 0.15990 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16035 0.16115 Eigenvalues --- 0.16238 0.17471 0.17916 0.20354 0.20867 Eigenvalues --- 0.22014 0.22641 0.23026 0.23140 0.23425 Eigenvalues --- 0.23736 0.24143 0.24419 0.24514 0.24577 Eigenvalues --- 0.24914 0.24997 0.25000 0.25000 0.25202 Eigenvalues --- 0.28564 0.29839 0.30486 0.30512 0.31042 Eigenvalues --- 0.32321 0.33370 0.33381 0.34436 0.34945 Eigenvalues --- 0.35001 0.35119 0.35123 0.35305 0.35380 Eigenvalues --- 0.35398 0.35426 0.35507 0.35562 0.35704 Eigenvalues --- 0.35910 0.35928 0.36118 0.37529 0.40187 Eigenvalues --- 0.40800 0.41931 0.42559 0.45789 0.46019 Eigenvalues --- 0.46766 0.47930 0.48251 0.48510 0.49014 Eigenvalues --- 0.49731 0.51126 0.52060 0.52976 0.54304 Eigenvalues --- 0.55222 0.56435 0.57863 0.59627 0.60949 Eigenvalues --- 0.61988 0.65575 1.28612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-5.99423899D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.55383 -0.10183 -0.05858 -0.40715 0.01373 Iteration 1 RMS(Cart)= 0.01452582 RMS(Int)= 0.00004025 Iteration 2 RMS(Cart)= 0.00008111 RMS(Int)= 0.00001049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29283 -0.00007 -0.00061 -0.00008 -0.00068 3.29215 R2 3.23889 0.00022 -0.00057 0.00081 0.00025 3.23913 R3 2.53985 -0.00077 0.00206 -0.00177 0.00029 2.54014 R4 2.54728 0.00098 -0.00160 0.00203 0.00043 2.54771 R5 1.84574 0.00094 -0.00066 0.00181 0.00115 1.84689 R6 2.60224 -0.00032 -0.00116 -0.00020 -0.00136 2.60088 R7 2.56162 -0.00043 0.00027 -0.00088 -0.00062 2.56100 R8 2.50239 -0.00083 0.00109 -0.00144 -0.00035 2.50204 R9 2.55851 0.00047 -0.00167 0.00154 -0.00013 2.55838 R10 2.49599 0.00015 0.00015 0.00016 0.00031 2.49630 R11 2.53084 0.00058 -0.00100 0.00120 0.00020 2.53104 R12 2.74781 -0.00059 0.00094 -0.00164 -0.00070 2.74711 R13 2.46089 -0.00049 0.00067 -0.00088 -0.00021 2.46068 R14 2.60286 -0.00026 -0.00055 -0.00030 -0.00086 2.60200 R15 2.19241 -0.00056 0.00019 -0.00044 -0.00025 2.19216 R16 2.04098 0.00016 -0.00027 0.00053 0.00025 2.04123 R17 2.03968 0.00019 -0.00017 0.00050 0.00033 2.04001 R18 2.86751 -0.00015 -0.00038 -0.00019 -0.00057 2.86694 R19 2.05295 0.00010 -0.00007 0.00017 0.00010 2.05305 R20 2.06424 0.00035 -0.00014 0.00095 0.00081 2.06505 R21 2.96367 0.00006 0.00530 -0.00089 0.00441 2.96809 R22 2.77770 0.00023 -0.00191 0.00070 -0.00123 2.77647 R23 2.79906 -0.00013 -0.00262 0.00054 -0.00210 2.79696 R24 2.77817 0.00006 -0.00375 0.00171 -0.00203 2.77614 R25 2.99247 0.00018 0.00326 0.00022 0.00350 2.99597 R26 2.54284 0.00024 -0.00005 0.00040 0.00034 2.54318 R27 2.04460 0.00010 -0.00021 0.00033 0.00012 2.04471 R28 2.74177 -0.00036 -0.00260 -0.00023 -0.00284 2.73894 R29 2.55004 0.00002 0.00355 -0.00113 0.00243 2.55247 R30 2.05602 0.00019 -0.00001 0.00047 0.00047 2.05648 R31 2.52485 -0.00017 0.00392 -0.00145 0.00249 2.52734 R32 2.79139 0.00000 -0.00014 0.00000 -0.00014 2.79124 R33 2.04991 0.00020 -0.00017 0.00055 0.00038 2.05028 R34 2.58404 -0.00007 0.00031 -0.00019 0.00012 2.58416 R35 2.04059 0.00018 -0.00025 0.00054 0.00028 2.04087 R36 2.78945 -0.00011 0.00033 -0.00038 -0.00005 2.78940 R37 2.64741 -0.00029 0.00018 -0.00062 -0.00044 2.64697 R38 2.64582 -0.00019 -0.00055 -0.00019 -0.00074 2.64508 R39 2.61841 -0.00003 0.00048 -0.00020 0.00027 2.61869 R40 2.04820 0.00027 -0.00030 0.00077 0.00047 2.04867 R41 2.64542 -0.00016 -0.00028 -0.00023 -0.00051 2.64492 R42 2.04777 0.00019 -0.00026 0.00054 0.00028 2.04805 R43 2.64426 -0.00016 -0.00012 -0.00026 -0.00039 2.64387 R44 2.71182 0.00023 0.00018 0.00045 0.00064 2.71245 R45 2.61945 0.00001 0.00059 -0.00014 0.00045 2.61990 R46 2.04798 0.00018 -0.00034 0.00055 0.00020 2.04818 R47 2.04685 0.00013 -0.00001 0.00033 0.00032 2.04717 A1 1.55486 -0.00015 -0.00056 -0.00015 -0.00072 1.55414 A2 1.86470 0.00010 -0.00083 0.00112 0.00029 1.86499 A3 1.79211 0.00067 -0.00285 0.00307 0.00022 1.79233 A4 1.79324 0.00003 -0.00156 0.00145 -0.00012 1.79312 A5 1.91123 -0.00029 0.00096 -0.00101 -0.00005 1.91118 A6 2.09741 -0.00006 0.00104 -0.00069 0.00036 2.09777 A7 2.27432 0.00034 -0.00203 0.00171 -0.00033 2.27399 A8 1.94910 0.00023 -0.00070 0.00080 0.00009 1.94919 A9 2.00135 -0.00026 0.00239 -0.00236 0.00002 2.00137 A10 2.15883 0.00006 -0.00115 0.00079 -0.00036 2.15848 A11 2.12300 0.00020 -0.00124 0.00157 0.00034 2.12333 A12 1.92681 -0.00016 0.00107 -0.00113 -0.00006 1.92675 A13 2.21308 -0.00002 -0.00061 0.00003 -0.00059 2.21250 A14 2.14328 0.00018 -0.00046 0.00112 0.00065 2.14394 A15 1.92752 -0.00043 0.00104 -0.00249 -0.00146 1.92607 A16 1.88804 0.00014 -0.00094 0.00095 0.00001 1.88805 A17 1.90586 0.00007 0.00086 -0.00088 -0.00003 1.90584 A18 1.96065 0.00006 -0.00106 0.00076 -0.00030 1.96035 A19 1.87763 0.00013 0.00084 0.00012 0.00095 1.87858 A20 1.90357 0.00002 -0.00069 0.00154 0.00085 1.90442 A21 1.97921 -0.00030 0.00219 -0.00287 -0.00071 1.97851 A22 2.00678 0.00014 0.00062 -0.00077 -0.00015 2.00664 A23 2.00510 0.00027 -0.00022 0.00204 0.00181 2.00692 A24 2.11490 0.00006 -0.00489 0.00309 -0.00179 2.11311 A25 2.10649 0.00001 0.00078 0.00014 0.00092 2.10741 A26 2.03436 -0.00016 -0.00045 -0.00169 -0.00213 2.03223 A27 2.16971 -0.00005 -0.00040 0.00082 0.00042 2.17014 A28 1.94424 0.00022 0.00192 0.00067 0.00257 1.94681 A29 2.07303 -0.00004 -0.00025 -0.00032 -0.00056 2.07247 A30 2.09286 -0.00014 -0.00077 -0.00015 -0.00091 2.09195 A31 2.09964 -0.00028 -0.00161 -0.00009 -0.00176 2.09788 A32 2.08006 0.00024 0.00098 0.00053 0.00154 2.08159 A33 2.10337 0.00003 0.00063 -0.00045 0.00021 2.10358 A34 2.10909 0.00011 -0.00194 0.00092 -0.00099 2.10810 A35 2.07571 -0.00004 -0.00065 -0.00014 -0.00077 2.07493 A36 2.08304 -0.00007 0.00248 -0.00092 0.00153 2.08457 A37 2.02740 0.00050 0.00525 0.00054 0.00577 2.03317 A38 2.06692 -0.00024 -0.00188 -0.00032 -0.00219 2.06472 A39 2.17305 -0.00024 -0.00257 -0.00015 -0.00273 2.17031 A40 2.13712 -0.00047 -0.00892 0.00112 -0.00781 2.12931 A41 2.06589 -0.00011 -0.00243 0.00093 -0.00151 2.06438 A42 2.11829 -0.00004 -0.00303 -0.00002 -0.00306 2.11523 A43 2.09290 0.00015 0.00621 -0.00096 0.00521 2.09811 A44 2.19254 0.00001 0.00062 0.00019 0.00081 2.19335 A45 2.02702 0.00012 -0.00044 0.00122 0.00078 2.02780 A46 2.13271 0.00005 -0.00186 0.00018 -0.00169 2.13102 A47 1.93130 0.00003 -0.00254 0.00042 -0.00212 1.92918 A48 1.94519 -0.00011 0.00139 -0.00108 0.00029 1.94548 A49 1.99173 0.00005 0.00081 -0.00019 0.00062 1.99235 A50 2.19589 0.00015 -0.00036 0.00064 0.00028 2.19617 A51 2.09548 -0.00020 -0.00047 -0.00044 -0.00091 2.09457 A52 1.93151 0.00000 0.00060 -0.00005 0.00055 1.93206 A53 2.10089 0.00016 -0.00156 0.00128 -0.00028 2.10062 A54 2.25073 -0.00016 0.00096 -0.00124 -0.00027 2.25046 A55 1.99755 -0.00013 -0.00014 -0.00042 -0.00056 1.99699 A56 2.07830 -0.00007 0.00008 -0.00024 -0.00016 2.07814 A57 2.20729 0.00020 0.00006 0.00065 0.00071 2.20801 A58 2.11769 0.00018 0.00006 0.00057 0.00063 2.11832 A59 2.08829 -0.00009 0.00002 -0.00028 -0.00025 2.08803 A60 2.07721 -0.00009 -0.00008 -0.00029 -0.00037 2.07683 A61 2.10736 0.00008 -0.00001 0.00025 0.00023 2.10759 A62 2.10334 -0.00014 0.00033 -0.00079 -0.00046 2.10288 A63 2.07243 0.00006 -0.00032 0.00054 0.00022 2.07265 A64 2.08785 0.00018 -0.00024 0.00072 0.00047 2.08832 A65 2.09826 0.00008 -0.00026 0.00069 0.00043 2.09869 A66 2.09706 -0.00026 0.00050 -0.00140 -0.00090 2.09616 A67 2.09857 -0.00038 0.00051 -0.00152 -0.00101 2.09755 A68 2.09201 0.00009 -0.00006 0.00039 0.00033 2.09234 A69 2.09260 0.00029 -0.00045 0.00113 0.00068 2.09329 A70 2.08709 0.00030 -0.00055 0.00132 0.00076 2.08785 A71 2.09706 -0.00029 0.00072 -0.00158 -0.00087 2.09619 A72 2.09904 -0.00000 -0.00016 0.00026 0.00010 2.09914 A73 2.10827 -0.00009 0.00038 -0.00047 -0.00009 2.10818 A74 2.08087 -0.00014 0.00040 -0.00093 -0.00054 2.08033 A75 2.09404 0.00023 -0.00078 0.00140 0.00062 2.09467 A76 3.13931 0.00021 -0.00188 0.01062 0.00874 3.14804 A77 3.14155 0.00000 0.00004 0.00001 0.00005 3.14160 D1 0.00566 0.00009 0.00073 0.00062 0.00135 0.00701 D2 3.13291 0.00007 -0.00057 0.00135 0.00078 3.13370 D3 -0.00664 -0.00009 -0.00041 -0.00098 -0.00139 -0.00803 D4 3.12515 -0.00005 -0.00036 -0.00086 -0.00122 3.12393 D5 -0.85428 -0.00001 -0.00565 0.00047 -0.00517 -0.85944 D6 1.68472 -0.00013 -0.01045 0.00081 -0.00964 1.67508 D7 2.90740 0.00002 -0.00976 0.00142 -0.00835 2.89905 D8 -0.00846 0.00005 -0.00028 0.00158 0.00130 -0.00716 D9 3.13424 -0.00000 -0.00062 0.00051 -0.00011 3.13413 D10 0.00675 -0.00001 0.00099 -0.00133 -0.00034 0.00641 D11 -3.13769 0.00010 -0.00118 0.00385 0.00267 -3.13503 D12 -0.00188 0.00006 0.00112 0.00024 0.00136 -0.00052 D13 3.11932 0.00004 -0.00013 0.00048 0.00035 3.11966 D14 0.00654 -0.00007 -0.00051 -0.00116 -0.00167 0.00487 D15 -3.13614 -0.00002 -0.00018 -0.00011 -0.00029 -3.13643 D16 -0.00328 -0.00003 -0.00139 0.00074 -0.00065 -0.00394 D17 3.14103 -0.00013 0.00067 -0.00419 -0.00352 3.13750 D18 -3.12175 -0.00000 -0.00002 0.00050 0.00048 -3.12127 D19 0.02256 -0.00011 0.00205 -0.00443 -0.00238 0.02017 D20 -0.82391 -0.00002 0.00835 -0.00178 0.00657 -0.81734 D21 -2.97617 0.00008 0.00962 -0.00176 0.00786 -2.96831 D22 1.23740 -0.00007 0.01050 -0.00366 0.00685 1.24425 D23 2.29247 -0.00005 0.00685 -0.00153 0.00532 2.29780 D24 0.14021 0.00006 0.00812 -0.00151 0.00662 0.14683 D25 -1.92941 -0.00009 0.00900 -0.00340 0.00560 -1.92380 D26 -0.00297 -0.00006 -0.00083 -0.00008 -0.00091 -0.00389 D27 -3.13114 -0.00004 0.00038 -0.00077 -0.00039 -3.13152 D28 -0.00237 -0.00002 0.00051 -0.00071 -0.00020 -0.00258 D29 -3.13494 -0.00000 0.00141 -0.00079 0.00062 -3.13433 D30 1.16865 -0.00004 0.00185 0.00053 0.00239 1.17104 D31 -1.32884 0.00007 0.00467 0.00184 0.00650 -1.32234 D32 -2.63283 0.00002 0.00588 0.00018 0.00607 -2.62676 D33 -3.00502 -0.00011 0.00066 0.00052 0.00118 -3.00384 D34 0.78067 -0.00001 0.00348 0.00182 0.00529 0.78596 D35 -0.52332 -0.00006 0.00469 0.00016 0.00486 -0.51846 D36 -0.90987 0.00004 -0.00027 0.00295 0.00268 -0.90720 D37 2.87582 0.00014 0.00255 0.00425 0.00679 2.88261 D38 1.57183 0.00009 0.00376 0.00260 0.00636 1.57819 D39 -0.02916 0.00021 0.00040 0.00209 0.00247 -0.02668 D40 -2.58812 0.00013 -0.00232 0.00232 0.00001 -2.58811 D41 2.45894 -0.00004 -0.00199 0.00009 -0.00191 2.45704 D42 -0.10002 -0.00013 -0.00470 0.00032 -0.00437 -0.10439 D43 0.07796 -0.00004 -0.00255 0.00153 -0.00101 0.07694 D44 2.67008 -0.00002 0.00117 0.00193 0.00311 2.67319 D45 -2.39465 0.00011 -0.00749 0.00362 -0.00387 -2.39852 D46 0.19747 0.00012 -0.00377 0.00402 0.00025 0.19773 D47 -2.92413 0.00007 0.00460 0.00194 0.00655 -2.91757 D48 0.23390 0.00009 0.00413 0.00323 0.00736 0.24126 D49 -0.29244 0.00007 0.00633 0.00191 0.00824 -0.28419 D50 2.86559 0.00010 0.00586 0.00320 0.00905 2.87463 D51 2.25076 0.00008 0.00747 0.00220 0.00968 2.26043 D52 -0.87440 0.00011 0.00700 0.00349 0.01048 -0.86392 D53 0.09550 -0.00006 -0.00882 -0.00294 -0.01177 0.08374 D54 3.12021 -0.00004 -0.00231 -0.00340 -0.00570 3.11451 D55 -2.48916 -0.00004 -0.01078 -0.00204 -0.01281 -2.50197 D56 0.53555 -0.00002 -0.00427 -0.00249 -0.00674 0.52881 D57 1.25850 -0.00009 -0.01215 -0.00227 -0.01442 1.24408 D58 -1.99998 -0.00007 -0.00564 -0.00272 -0.00835 -2.00833 D59 -0.21385 -0.00013 -0.00338 -0.00176 -0.00513 -0.21898 D60 -2.55891 -0.00005 -0.00034 -0.00071 -0.00105 -2.55996 D61 2.27786 0.00001 -0.00120 -0.00118 -0.00237 2.27548 D62 -0.06721 0.00009 0.00185 -0.00012 0.00171 -0.06550 D63 3.13367 0.00004 0.00123 -0.00066 0.00053 3.13420 D64 -0.19725 0.00005 0.00053 -0.00153 -0.00102 -0.19827 D65 -0.02457 0.00002 0.00170 -0.00196 -0.00028 -0.02485 D66 2.92769 0.00002 0.00101 -0.00282 -0.00182 2.92587 D67 -2.83232 0.00006 -0.00813 0.00090 -0.00727 -2.83959 D68 0.49080 -0.00003 -0.01230 0.00047 -0.01185 0.47895 D69 0.49496 0.00003 -0.00730 0.00163 -0.00572 0.48925 D70 -2.46510 -0.00005 -0.01147 0.00120 -0.01031 -2.47540 D71 -0.25621 -0.00004 0.00884 -0.00215 0.00667 -0.24954 D72 2.69151 0.00006 0.01346 -0.00170 0.01171 2.70322 D73 2.75140 0.00006 0.00417 0.00225 0.00642 2.75783 D74 -0.26971 0.00005 -0.00261 0.00266 0.00005 -0.26967 D75 -0.07751 0.00010 0.01151 0.00047 0.01198 -0.06552 D76 3.04897 0.00007 0.01015 0.00124 0.01139 3.06036 D77 1.25241 0.00005 0.01304 -0.00005 0.01298 1.26539 D78 -1.90430 0.00003 0.01167 0.00072 0.01239 -1.89191 D79 -2.69121 0.00002 0.00842 -0.00051 0.00790 -2.68330 D80 0.43527 -0.00000 0.00706 0.00026 0.00731 0.44258 D81 0.00659 0.00008 0.00005 0.00117 0.00122 0.00781 D82 3.13838 0.00007 -0.00093 0.00125 0.00032 3.13869 D83 -3.12413 0.00003 0.00001 0.00102 0.00103 -3.12311 D84 0.00765 0.00001 -0.00096 0.00109 0.00013 0.00778 D85 -2.95800 -0.00001 0.00070 -0.00001 0.00069 -2.95731 D86 0.18366 0.00000 0.00033 0.00055 0.00087 0.18454 D87 0.19380 0.00001 0.00171 -0.00008 0.00163 0.19544 D88 -2.94772 0.00002 0.00134 0.00047 0.00181 -2.94590 D89 -3.13319 0.00001 -0.00034 0.00069 0.00035 -3.13285 D90 0.01983 0.00002 -0.00046 0.00112 0.00066 0.02049 D91 0.00833 0.00000 0.00003 0.00014 0.00017 0.00849 D92 -3.12184 0.00001 -0.00009 0.00057 0.00048 -3.12135 D93 3.13520 -0.00002 0.00031 -0.00073 -0.00043 3.13478 D94 -0.00470 -0.00002 0.00066 -0.00121 -0.00055 -0.00525 D95 -0.00632 -0.00001 -0.00006 -0.00019 -0.00025 -0.00657 D96 3.13696 -0.00002 0.00030 -0.00067 -0.00037 3.13659 D97 -0.00476 0.00000 -0.00007 0.00010 0.00003 -0.00473 D98 -3.14033 0.00000 0.00004 0.00006 0.00010 -3.14023 D99 3.12560 -0.00001 0.00006 -0.00034 -0.00028 3.12532 D100 -0.00997 -0.00001 0.00016 -0.00037 -0.00021 -0.01018 D101 -0.00090 -0.00001 0.00013 -0.00029 -0.00016 -0.00106 D102 -3.13923 -0.00001 0.00025 -0.00035 -0.00010 -3.13933 D103 3.13467 -0.00001 0.00002 -0.00024 -0.00022 3.13445 D104 -0.00366 -0.00001 0.00015 -0.00031 -0.00016 -0.00382 D105 0.00288 0.00000 -0.00016 0.00024 0.00008 0.00296 D106 -3.14044 0.00001 -0.00005 0.00021 0.00017 -3.14028 D107 3.14121 0.00000 -0.00028 0.00030 0.00002 3.14123 D108 -0.00212 0.00001 -0.00017 0.00028 0.00011 -0.00201 D109 0.00078 0.00000 0.00012 0.00000 0.00013 0.00091 D110 3.14068 0.00001 -0.00023 0.00048 0.00025 3.14093 D111 -3.13907 0.00000 0.00001 0.00003 0.00004 -3.13904 D112 0.00082 0.00001 -0.00035 0.00051 0.00016 0.00098 Item Value Threshold Converged? Maximum Force 0.000985 0.000002 NO RMS Force 0.000202 0.000001 NO Maximum Displacement 0.069430 0.000006 NO RMS Displacement 0.014531 0.000004 NO Predicted change in Energy=-2.676065D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.706292 5.250699 7.298051 2 9 0 -1.109643 8.018879 3.930713 3 9 0 3.898834 9.704459 3.981794 4 8 0 3.120083 5.632624 4.845810 5 1 0 3.289622 5.417004 3.907758 6 7 0 5.262350 7.460537 0.929819 7 7 0 4.363341 6.048980 2.438258 8 7 0 4.973431 7.082682 3.064455 9 7 0 2.060468 7.508826 8.465289 10 7 0 -0.516071 9.413396 15.376103 11 6 0 4.561584 6.323927 1.161503 12 6 0 5.498363 7.911081 2.152254 13 6 0 4.958078 7.170283 4.515439 14 6 0 3.557925 6.922259 5.044309 15 6 0 2.444066 8.024478 4.937747 16 6 0 1.080697 7.553657 4.605775 17 6 0 0.130020 8.434369 4.242850 18 6 0 0.370091 9.853236 4.415742 19 6 0 1.658293 10.256562 4.368030 20 6 0 2.675217 9.392179 4.453873 21 6 0 3.106517 7.545218 6.296038 22 6 0 2.325685 6.877916 7.357510 23 6 0 1.050403 5.473637 8.865904 24 6 0 1.337197 6.725210 9.336339 25 6 0 0.939143 7.284836 10.642938 26 6 0 0.398613 6.474167 11.649243 27 6 0 0.019647 7.014795 12.867608 28 6 0 0.183819 8.385534 13.098004 29 6 0 0.728840 9.205515 12.104022 30 6 0 1.102051 8.653198 10.888398 31 6 0 -0.204453 8.950249 14.359203 32 1 0 4.186626 5.681394 0.378346 33 1 0 6.032339 8.811077 2.417316 34 1 0 0.854476 6.497754 4.673983 35 1 0 -0.458464 10.481273 4.737209 36 1 0 3.746212 8.321716 6.702225 37 1 0 0.490300 4.681784 9.340891 38 1 0 0.279203 5.408198 11.491943 39 1 0 -0.396533 6.379662 13.640899 40 1 0 0.856537 10.266621 12.284239 41 1 0 1.524133 9.282364 10.114082 42 1 0 5.339667 8.146860 4.800073 43 1 0 5.609999 6.396903 4.929016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.189534 0.000000 3 F 5.969990 5.284755 0.000000 4 O 2.856249 4.941882 4.234716 0.000000 5 H 3.745488 5.111146 4.331154 0.977331 0.000000 6 N 7.621241 7.065367 4.026030 4.823439 4.115314 7 N 5.595958 6.005121 3.995097 2.741413 1.926576 8 N 5.652760 6.215357 2.978253 2.951405 2.514131 9 N 2.566519 5.556270 5.319974 4.212309 5.163102 10 N 9.355312 11.545300 12.223191 11.764478 12.727034 11 C 6.852863 6.534846 4.452110 4.016210 3.159480 12 C 6.923631 6.843997 3.020251 4.254742 3.765734 13 C 4.690612 6.154613 2.798004 2.419043 2.495397 14 C 3.361846 4.922282 2.997632 1.376324 1.905132 15 C 3.716072 3.693643 2.419201 2.487251 2.928270 16 C 3.597685 2.338745 3.599611 2.811953 3.151486 17 C 4.685578 1.344183 3.985629 4.141716 4.381765 18 C 5.592538 2.406186 3.558437 5.055787 5.334966 19 C 5.800516 3.586076 2.339663 4.872977 5.127807 20 C 5.116641 4.060150 1.348190 3.806018 4.059280 21 C 2.868706 4.857481 3.262793 2.400284 3.204170 22 C 1.742130 4.984597 4.675426 2.913840 3.868363 23 C 1.714075 5.958201 7.061725 4.524380 5.440636 24 C 2.542642 6.073005 6.641466 4.953512 5.915476 25 C 3.989298 7.056225 7.680182 6.410382 7.374022 26 C 4.705292 8.014778 9.026412 7.375724 8.331034 27 C 6.080852 9.063750 10.061813 8.710473 9.670811 28 C 6.766430 9.265349 9.932079 9.181442 10.144891 29 C 6.300265 8.461152 8.733178 8.435949 9.385583 30 C 4.983241 7.328255 7.525179 7.050475 7.999234 31 C 8.197407 10.509054 11.184651 10.609610 11.572601 32 H 7.363415 6.792174 5.408579 4.593270 3.651201 33 H 7.430515 7.343423 2.792412 4.947866 4.611252 34 H 3.027618 2.593074 4.475511 2.431244 2.772194 35 H 6.213130 2.671676 4.490004 6.027204 6.354759 36 H 3.734626 5.599314 3.055489 3.327091 4.056460 37 H 2.444482 6.554849 8.097240 5.293922 6.155947 38 H 4.432845 8.118913 9.378802 7.231324 8.159814 39 H 6.777031 9.873361 11.081641 9.501487 10.452200 40 H 7.123456 8.871279 8.860146 9.051398 9.980186 41 H 4.921131 6.838656 6.589562 6.604722 7.521729 42 H 5.275325 6.508899 2.274136 3.354106 3.528601 43 H 4.707976 6.984341 3.842558 2.605903 2.717962 6 7 8 9 10 6 N 0.000000 7 N 2.253021 0.000000 8 N 2.186989 1.353836 0.000000 9 N 8.187654 6.615094 6.151094 0.000000 10 N 15.681165 14.230804 13.680042 7.617434 0.000000 11 C 1.355225 1.320985 2.089630 7.810560 15.407215 12 C 1.324024 2.199431 1.339369 7.199676 14.604813 13 C 3.610195 2.434279 1.453707 4.910404 12.367372 14 C 4.485961 2.864056 2.439101 3.780150 11.381967 15 C 4.931962 3.719362 3.285406 3.585609 10.938500 16 C 5.568442 4.211643 4.213177 3.982186 11.045736 17 C 6.185898 5.183400 5.164717 4.734158 11.194877 18 C 6.466132 5.859083 5.540098 4.975184 11.004920 19 C 5.712117 5.361441 4.771055 4.949679 11.252398 20 C 4.779483 4.253169 3.542040 4.473968 11.378922 21 C 5.783693 4.324443 3.760643 2.408565 9.952930 22 C 7.090745 5.388712 5.048050 1.302137 8.877053 23 C 9.201615 7.254048 7.185819 2.307102 7.769057 24 C 9.306832 7.562959 7.258548 1.376919 6.865836 25 C 10.633235 8.976037 8.587767 2.459614 5.389923 26 C 11.812491 10.037037 9.746684 3.737626 4.833756 27 C 13.045897 11.338951 10.983915 4.877441 3.511813 28 C 13.217861 11.685807 11.194191 5.074691 2.595396 29 C 12.184436 10.798162 10.209640 4.229937 3.507069 30 C 10.858353 9.424586 8.869509 2.845981 4.830706 31 C 14.575786 13.091640 12.564618 6.476558 1.160042 32 H 2.150966 2.099902 3.130153 8.559130 16.154750 33 H 2.151625 3.227255 2.127775 7.351842 14.531849 34 H 5.863025 4.184734 4.460774 4.104958 11.176527 35 H 7.506582 6.941196 6.622236 5.392499 10.692509 36 H 6.030006 4.871097 4.034184 2.571170 9.725996 37 H 10.061812 8.032186 8.078144 3.350265 7.734645 38 H 11.857585 9.952888 9.790925 4.092210 5.635670 39 H 13.955745 12.176408 11.882420 5.839419 3.496965 40 H 12.498326 11.270737 10.587289 4.862023 3.488792 41 H 10.081865 8.799667 8.150674 2.480244 5.645217 42 H 3.931398 3.306431 2.068568 4.959237 12.155089 43 H 4.152802 2.806971 2.086169 5.132325 12.480769 11 12 13 14 15 11 C 0.000000 12 C 2.092415 0.000000 13 C 3.481726 2.534825 0.000000 14 C 4.054814 3.620367 1.517119 0.000000 15 C 4.651428 4.135283 2.688541 1.570644 0.000000 16 C 5.048942 5.065895 3.897335 2.593768 1.480085 17 C 5.795465 5.784767 4.998236 3.831363 2.450653 18 C 6.372967 5.932497 5.315807 4.375843 2.813932 19 C 5.846070 5.015684 4.520557 3.896605 2.433971 20 C 4.879780 3.932081 3.186231 2.688548 1.469071 21 C 5.474690 4.798514 2.596034 1.469242 1.585398 22 C 6.610345 6.182881 3.884886 2.621313 2.680274 23 C 8.509359 8.414190 6.088931 4.794868 4.886666 24 C 8.796911 8.386458 6.045655 4.836526 4.718142 25 C 10.195246 9.657660 7.328793 6.191456 5.946517 26 C 11.284751 10.874971 8.494967 7.335339 7.185508 27 C 12.575348 12.068077 9.704174 8.586732 8.353440 28 C 12.880028 12.176984 9.896000 8.853687 8.475191 29 C 11.947058 11.111328 8.922736 7.940813 7.462730 30 C 10.583306 9.808084 7.594905 6.571213 6.132417 31 C 14.275572 13.513386 11.256984 10.248682 9.830337 32 H 1.080175 3.136703 4.464020 4.868905 5.414306 33 H 3.150572 1.079528 2.871996 4.073261 4.454999 34 H 5.109831 5.470127 4.161368 2.761518 2.219742 35 H 7.434385 6.983672 6.352226 5.375153 3.807983 36 H 5.946057 4.892943 2.752535 2.177755 2.212988 37 H 9.283015 9.337321 7.031262 5.735038 5.863316 38 H 11.220309 10.987896 8.583031 7.390154 7.381669 39 H 13.428379 13.003231 10.609946 9.478054 9.301574 40 H 12.368810 11.390884 9.314730 8.420144 7.843366 41 H 9.905914 9.003645 6.899106 5.950546 5.405829 42 H 4.143391 2.663029 1.086430 2.175754 2.901454 43 H 3.911350 3.164745 1.092778 2.121391 3.559805 16 17 18 19 20 16 C 0.000000 17 C 1.345791 0.000000 18 C 2.414360 1.449382 0.000000 19 C 2.774136 2.381528 1.350708 0.000000 20 C 2.438387 2.727629 2.351092 1.337409 0.000000 21 C 2.638372 3.723668 4.043573 3.628492 2.644023 22 C 3.094942 4.116382 4.618536 4.560444 3.856786 23 C 4.740897 5.566477 6.280737 6.593692 6.120540 24 C 4.809403 5.506554 5.910340 6.103904 5.722018 25 C 6.044803 6.552651 6.760064 6.980172 6.764567 26 C 7.158281 7.666107 7.983887 8.301166 8.091420 27 C 8.347101 8.741501 8.922645 9.243215 9.137556 28 C 8.579882 8.855453 8.807413 9.049158 9.052149 29 C 7.686101 7.921570 7.723852 7.862197 7.896075 30 C 6.378150 6.719824 6.623528 6.737609 6.665137 31 C 9.936370 10.135019 10.000895 10.246941 10.324890 32 H 5.569859 6.242541 6.947718 6.575882 5.715261 33 H 5.557807 6.189657 6.094330 5.002699 3.969322 34 H 1.082016 2.112152 3.400084 3.855951 3.426549 35 H 3.310170 2.186440 1.088244 2.160428 3.329619 36 H 3.477066 4.374707 4.355657 3.681236 2.710720 37 H 5.569340 6.340483 7.142510 7.561197 7.130542 38 H 7.257045 7.856801 8.356988 8.726892 8.434893 39 H 9.230057 9.634439 9.887211 10.258594 10.144572 40 H 8.146731 8.279427 7.894350 7.956712 8.086215 41 H 5.790208 6.093768 5.841984 5.829594 5.777111 42 H 4.304470 5.247245 5.268407 4.264976 2.961413 43 H 4.685845 5.886617 6.298121 5.552266 4.220236 21 22 23 24 25 21 C 0.000000 22 C 1.477062 0.000000 23 C 3.888864 2.423551 0.000000 24 C 3.611971 2.217249 1.367478 0.000000 25 C 4.864241 3.589167 2.539817 1.476086 0.000000 26 C 6.093989 4.721821 3.028675 2.508683 1.400717 27 C 7.279810 5.974757 4.410358 3.780166 2.422303 28 C 7.450841 6.309816 5.209682 4.270490 2.794530 29 C 6.491733 5.522409 4.951336 3.765910 2.422396 30 C 5.131790 4.137158 3.768655 2.486226 1.399716 31 C 8.829001 7.727863 6.621014 5.705843 4.229898 32 H 6.297584 7.321442 9.050840 9.458036 10.884807 33 H 5.020690 6.471624 8.805821 8.617893 9.794433 34 H 2.966468 3.083877 4.319654 4.692794 6.021220 35 H 4.874367 5.253726 6.663274 6.203580 6.859166 36 H 1.084964 2.128816 4.478890 3.910339 4.948129 37 H 4.931021 3.482159 1.079980 2.211977 2.944939 38 H 6.289514 4.841662 2.737720 2.738704 2.162892 39 H 8.220514 6.865836 5.071004 4.653435 3.404577 40 H 6.951761 6.157465 5.890271 4.632790 3.404663 41 H 4.483199 3.744668 4.035935 2.679341 2.147562 42 H 2.754423 4.151481 6.486516 6.214384 7.365240 43 H 3.074866 4.112868 6.094377 6.147286 7.433318 26 27 28 29 30 26 C 0.000000 27 C 1.385750 0.000000 28 C 2.407980 1.399629 0.000000 29 C 2.788572 2.425959 1.399078 0.000000 30 C 2.412858 2.788052 2.407728 1.386392 0.000000 31 C 3.720020 2.453785 1.435368 2.453984 3.720441 32 H 11.916823 13.233418 13.606049 12.722704 11.349336 33 H 11.064742 12.189655 12.184555 11.050563 9.802647 34 H 6.990181 8.252258 8.658962 7.909060 6.582263 35 H 8.035403 8.851466 8.643353 7.570150 6.604104 36 H 6.252428 7.321699 7.321251 6.250204 4.962410 37 H 2.923959 4.254666 5.284657 5.306217 4.305943 38 H 1.084109 2.130957 3.384237 3.872523 3.401672 39 H 2.146597 1.083780 2.157560 3.407918 3.871819 40 H 3.872418 3.408090 2.157140 1.083850 2.147506 41 H 3.392563 3.871338 3.391834 2.144355 1.083314 42 H 8.609474 9.729815 9.772174 8.702192 7.435151 43 H 8.504468 9.729083 10.006521 9.121114 7.805556 31 32 33 34 35 31 C 0.000000 32 H 15.014372 0.000000 33 H 13.473144 4.166410 0.000000 34 H 10.046868 5.497469 6.103628 0.000000 35 H 9.746349 7.975926 7.092389 4.194786 0.000000 36 H 8.638989 6.867075 4.881218 3.975266 5.119011 37 H 6.624646 9.746244 9.782696 5.020996 7.465127 38 H 4.582710 11.783660 11.270626 6.928395 8.479781 39 H 2.675962 14.049493 13.160965 9.054532 9.803201 40 H 2.676567 13.185754 11.236712 8.492370 7.663743 41 H 4.595581 10.716362 8.932314 6.147940 5.854813 42 H 11.079696 5.192273 2.568757 4.780417 6.250741 43 H 11.369075 4.821468 3.509309 4.763425 7.317453 36 37 38 39 40 36 H 0.000000 37 H 5.550913 0.000000 38 H 6.591672 2.280190 0.000000 39 H 8.311385 4.707370 2.453238 0.000000 40 H 6.579648 6.323593 4.956342 4.303390 0.000000 41 H 4.183450 4.778281 4.296221 4.955106 2.474677 42 H 2.487539 7.492806 8.825513 10.685840 8.978005 43 H 3.212923 6.972631 8.512751 10.581854 9.574415 41 42 43 41 H 0.000000 42 H 6.639756 0.000000 43 H 7.204519 1.775403 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253897 0.0643417 0.0619646 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.5950744574 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.5609276132 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.014824 -0.006166 0.005169 Rot= 1.000000 0.000117 0.000116 -0.000337 Ang= 0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2303. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3459 2685. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2303. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 761 603. Error on total polarization charges = 0.00964 SCF Done: E(RwB97XD) = -1754.31401692 A.U. after 12 cycles NFock= 12 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 0.000105056 0.000111278 -0.000070819 2 9 0.000710950 0.000313967 0.000112630 3 9 0.000929696 0.000141887 -0.000181439 4 8 -0.000001093 0.000179183 0.000482319 5 1 0.000099094 -0.000050991 -0.000470126 6 7 -0.000083026 -0.000201509 0.001147279 7 7 0.000041457 -0.000210076 -0.000363102 8 7 -0.000094723 0.000357824 0.001025301 9 7 0.000059467 -0.000246731 -0.000410396 10 7 -0.000001024 -0.000334808 -0.000156490 11 6 -0.000102326 0.000004111 -0.000479498 12 6 0.000251328 0.000157314 -0.001121892 13 6 0.000296437 -0.000174253 -0.000294148 14 6 -0.000357497 0.000128307 0.000037775 15 6 -0.000319668 0.000024072 -0.000014256 16 6 0.000571843 -0.000240449 0.000126011 17 6 -0.001202944 -0.000024486 -0.000317759 18 6 0.000368302 -0.000326548 0.000151633 19 6 0.000179874 -0.000166325 -0.000303236 20 6 -0.001108893 0.000168157 0.000359360 21 6 0.000148352 -0.000085892 -0.000111995 22 6 -0.000015294 0.000334010 0.000237787 23 6 -0.000005429 -0.000102344 0.000030109 24 6 -0.000159680 -0.000048878 0.000110698 25 6 -0.000003251 -0.000316664 0.000015211 26 6 -0.000060600 0.000190457 0.000191293 27 6 0.000160689 -0.000147239 -0.000477131 28 6 -0.000137490 -0.000028382 0.000357251 29 6 0.000069202 -0.000389013 -0.000343093 30 6 -0.000043146 0.000460023 0.000230089 31 6 0.000077353 0.000559808 0.000036557 32 1 -0.000006055 -0.000038920 -0.000050342 33 1 -0.000049948 0.000106147 -0.000004844 34 1 -0.000084052 -0.000007005 0.000133141 35 1 -0.000120983 0.000034257 0.000041084 36 1 0.000039395 0.000006667 0.000066479 37 1 -0.000087975 0.000035003 0.000164356 38 1 0.000023877 -0.000110496 -0.000058959 39 1 -0.000038733 -0.000014666 0.000100353 40 1 -0.000011896 0.000110344 0.000076526 41 1 0.000028957 -0.000052245 -0.000035687 42 1 0.000011715 0.000034402 0.000004687 43 1 -0.000077317 -0.000139300 0.000027283 ------------------------------------------------------------------- Cartesian Forces: Max 0.001202944 RMS 0.000315699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000940808 RMS 0.000151666 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= -2.31D-05 DEPred=-2.68D-05 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 5.95D-02 DXNew= 5.0454D-01 1.7860D-01 Trust test= 8.64D-01 RLast= 5.95D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00296 0.00972 0.01070 0.01089 0.01130 Eigenvalues --- 0.01445 0.01575 0.01579 0.01612 0.01653 Eigenvalues --- 0.01783 0.01788 0.01839 0.01968 0.02044 Eigenvalues --- 0.02098 0.02105 0.02128 0.02152 0.02158 Eigenvalues --- 0.02187 0.02187 0.02213 0.02213 0.02217 Eigenvalues --- 0.02232 0.02343 0.02383 0.02432 0.02459 Eigenvalues --- 0.02517 0.02560 0.02563 0.02614 0.02755 Eigenvalues --- 0.03192 0.03930 0.04636 0.05111 0.05612 Eigenvalues --- 0.06577 0.09163 0.09232 0.10842 0.12377 Eigenvalues --- 0.12792 0.15804 0.15892 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16068 Eigenvalues --- 0.16289 0.17550 0.17934 0.20408 0.20904 Eigenvalues --- 0.21995 0.22701 0.22929 0.23183 0.23423 Eigenvalues --- 0.23744 0.24010 0.24275 0.24511 0.24616 Eigenvalues --- 0.24882 0.24984 0.24999 0.25000 0.25649 Eigenvalues --- 0.28511 0.29885 0.30508 0.30856 0.31816 Eigenvalues --- 0.32683 0.33273 0.33524 0.34441 0.34951 Eigenvalues --- 0.34995 0.35079 0.35160 0.35309 0.35353 Eigenvalues --- 0.35403 0.35426 0.35446 0.35564 0.35699 Eigenvalues --- 0.35912 0.35918 0.36050 0.37568 0.40238 Eigenvalues --- 0.40743 0.41929 0.42547 0.45765 0.46209 Eigenvalues --- 0.46784 0.47885 0.48017 0.48942 0.49004 Eigenvalues --- 0.49916 0.51040 0.51949 0.52616 0.54229 Eigenvalues --- 0.54913 0.56570 0.57771 0.58009 0.61560 Eigenvalues --- 0.62535 0.65344 1.28209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.71936237D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82274 0.74213 -0.32418 -0.10686 -0.29140 RFO-DIIS coefs: 0.15758 Iteration 1 RMS(Cart)= 0.00489833 RMS(Int)= 0.00001028 Iteration 2 RMS(Cart)= 0.00001109 RMS(Int)= 0.00000739 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29215 0.00002 -0.00032 0.00008 -0.00024 3.29191 R2 3.23913 0.00013 0.00004 0.00030 0.00034 3.23948 R3 2.54014 -0.00078 0.00045 -0.00103 -0.00059 2.53955 R4 2.54771 0.00094 -0.00031 0.00127 0.00095 2.54866 R5 1.84689 0.00048 0.00060 0.00038 0.00098 1.84787 R6 2.60088 -0.00015 -0.00056 -0.00004 -0.00060 2.60028 R7 2.56100 -0.00023 -0.00046 -0.00009 -0.00055 2.56045 R8 2.50204 -0.00061 -0.00044 -0.00035 -0.00079 2.50125 R9 2.55838 0.00056 -0.00115 0.00149 0.00034 2.55872 R10 2.49630 0.00001 0.00031 -0.00014 0.00017 2.49647 R11 2.53104 0.00049 0.00020 0.00041 0.00061 2.53165 R12 2.74711 -0.00016 0.00029 -0.00084 -0.00055 2.74656 R13 2.46068 -0.00038 0.00008 -0.00046 -0.00038 2.46030 R14 2.60200 0.00015 -0.00092 0.00057 -0.00035 2.60165 R15 2.19216 -0.00027 -0.00008 -0.00014 -0.00022 2.19194 R16 2.04123 0.00006 -0.00009 0.00027 0.00018 2.04141 R17 2.04001 0.00006 0.00005 0.00017 0.00022 2.04023 R18 2.86694 0.00019 -0.00001 0.00003 0.00002 2.86696 R19 2.05305 0.00003 0.00027 -0.00011 0.00016 2.05322 R20 2.06505 0.00006 0.00047 0.00003 0.00049 2.06555 R21 2.96809 -0.00009 0.00222 -0.00101 0.00122 2.96930 R22 2.77647 -0.00000 -0.00041 0.00007 -0.00035 2.77612 R23 2.79696 -0.00015 -0.00078 0.00005 -0.00074 2.79622 R24 2.77614 0.00002 -0.00141 0.00089 -0.00052 2.77563 R25 2.99597 -0.00002 0.00130 0.00003 0.00133 2.99730 R26 2.54318 0.00034 -0.00005 0.00041 0.00036 2.54353 R27 2.04471 0.00003 -0.00004 0.00014 0.00010 2.04481 R28 2.73894 -0.00013 -0.00103 -0.00009 -0.00111 2.73782 R29 2.55247 -0.00002 0.00119 -0.00053 0.00066 2.55313 R30 2.05648 0.00012 0.00011 0.00023 0.00034 2.05682 R31 2.52734 -0.00036 0.00136 -0.00089 0.00048 2.52781 R32 2.79124 0.00001 -0.00018 0.00012 -0.00006 2.79118 R33 2.05028 0.00005 0.00019 0.00007 0.00026 2.05055 R34 2.58416 -0.00009 0.00024 -0.00023 0.00000 2.58416 R35 2.04087 0.00009 0.00001 0.00023 0.00024 2.04111 R36 2.78940 -0.00010 0.00014 -0.00028 -0.00014 2.78926 R37 2.64697 -0.00010 -0.00022 -0.00010 -0.00032 2.64665 R38 2.64508 0.00021 -0.00075 0.00055 -0.00020 2.64488 R39 2.61869 -0.00022 0.00049 -0.00052 -0.00003 2.61866 R40 2.04867 0.00011 0.00016 0.00021 0.00038 2.04905 R41 2.64492 0.00014 -0.00053 0.00037 -0.00016 2.64475 R42 2.04805 0.00009 0.00008 0.00018 0.00026 2.04831 R43 2.64387 0.00001 -0.00032 0.00012 -0.00019 2.64368 R44 2.71245 -0.00004 0.00048 -0.00019 0.00029 2.71274 R45 2.61990 -0.00026 0.00059 -0.00057 0.00002 2.61992 R46 2.04818 0.00012 -0.00001 0.00026 0.00025 2.04843 R47 2.04717 0.00001 0.00023 -0.00005 0.00018 2.04735 A1 1.55414 0.00010 -0.00120 0.00090 -0.00029 1.55385 A2 1.86499 -0.00010 -0.00034 0.00016 -0.00018 1.86480 A3 1.79233 0.00062 -0.00271 0.00332 0.00061 1.79294 A4 1.79312 0.00015 -0.00174 0.00184 0.00010 1.79322 A5 1.91118 -0.00032 0.00011 -0.00048 -0.00038 1.91080 A6 2.09777 0.00005 0.00048 -0.00058 -0.00009 2.09768 A7 2.27399 0.00027 -0.00060 0.00108 0.00048 2.27448 A8 1.94919 0.00014 -0.00034 0.00057 0.00022 1.94942 A9 2.00137 -0.00031 0.00276 -0.00300 -0.00024 2.00113 A10 2.15848 0.00015 -0.00164 0.00155 -0.00009 2.15839 A11 2.12333 0.00016 -0.00112 0.00145 0.00033 2.12367 A12 1.92675 -0.00014 0.00158 -0.00167 -0.00009 1.92666 A13 2.21250 0.00005 -0.00134 0.00097 -0.00036 2.21214 A14 2.14394 0.00009 -0.00025 0.00070 0.00045 2.14439 A15 1.92607 0.00001 0.00189 -0.00240 -0.00051 1.92556 A16 1.88805 -0.00002 -0.00120 0.00133 0.00012 1.88817 A17 1.90584 0.00004 -0.00010 -0.00014 -0.00024 1.90559 A18 1.96035 -0.00002 -0.00127 0.00113 -0.00014 1.96021 A19 1.87858 -0.00006 0.00065 -0.00058 0.00007 1.87865 A20 1.90442 0.00005 0.00006 0.00065 0.00071 1.90513 A21 1.97851 -0.00009 0.00063 -0.00148 -0.00085 1.97766 A22 2.00664 -0.00003 0.00242 -0.00220 0.00021 2.00685 A23 2.00692 0.00002 -0.00121 0.00188 0.00067 2.00759 A24 2.11311 0.00010 -0.00288 0.00245 -0.00042 2.11269 A25 2.10741 0.00005 0.00062 0.00008 0.00071 2.10812 A26 2.03223 -0.00008 -0.00015 -0.00105 -0.00119 2.03105 A27 2.17014 -0.00006 -0.00061 0.00030 -0.00031 2.16983 A28 1.94681 0.00013 0.00114 0.00027 0.00139 1.94820 A29 2.07247 -0.00007 0.00041 -0.00048 -0.00006 2.07241 A30 2.09195 -0.00003 -0.00106 0.00069 -0.00036 2.09159 A31 2.09788 -0.00008 -0.00096 0.00032 -0.00068 2.09720 A32 2.08159 0.00008 0.00083 -0.00010 0.00074 2.08234 A33 2.10358 0.00000 0.00014 -0.00023 -0.00007 2.10351 A34 2.10810 0.00020 -0.00108 0.00103 -0.00003 2.10806 A35 2.07493 0.00000 -0.00039 0.00009 -0.00029 2.07464 A36 2.08457 -0.00020 0.00121 -0.00096 0.00022 2.08479 A37 2.03317 0.00022 0.00253 -0.00010 0.00243 2.03561 A38 2.06472 -0.00014 -0.00111 0.00001 -0.00107 2.06366 A39 2.17031 -0.00006 -0.00164 0.00053 -0.00109 2.16922 A40 2.12931 -0.00007 -0.00363 0.00100 -0.00266 2.12665 A41 2.06438 -0.00017 -0.00145 0.00058 -0.00087 2.06351 A42 2.11523 0.00016 -0.00090 0.00012 -0.00077 2.11446 A43 2.09811 0.00001 0.00257 -0.00071 0.00184 2.09995 A44 2.19335 -0.00002 0.00037 -0.00021 0.00016 2.19351 A45 2.02780 0.00004 0.00050 0.00005 0.00056 2.02836 A46 2.13102 -0.00005 -0.00008 -0.00038 -0.00047 2.13055 A47 1.92918 0.00008 -0.00184 0.00120 -0.00065 1.92853 A48 1.94548 -0.00001 0.00007 -0.00010 -0.00005 1.94543 A49 1.99235 -0.00009 0.00111 -0.00091 0.00020 1.99255 A50 2.19617 -0.00005 -0.00020 0.00027 0.00007 2.19624 A51 2.09457 0.00014 -0.00090 0.00063 -0.00027 2.09430 A52 1.93206 -0.00017 0.00105 -0.00091 0.00014 1.93221 A53 2.10062 0.00025 -0.00097 0.00137 0.00040 2.10101 A54 2.25046 -0.00009 -0.00009 -0.00045 -0.00054 2.24991 A55 1.99699 0.00002 -0.00060 0.00033 -0.00028 1.99671 A56 2.07814 0.00001 -0.00028 0.00015 -0.00013 2.07801 A57 2.20801 -0.00003 0.00088 -0.00047 0.00041 2.20841 A58 2.11832 -0.00003 0.00073 -0.00038 0.00036 2.11868 A59 2.08803 -0.00001 -0.00026 0.00008 -0.00018 2.08785 A60 2.07683 0.00004 -0.00047 0.00030 -0.00018 2.07666 A61 2.10759 -0.00002 0.00025 -0.00014 0.00011 2.10770 A62 2.10288 -0.00004 -0.00026 -0.00013 -0.00038 2.10250 A63 2.07265 0.00007 0.00000 0.00027 0.00027 2.07293 A64 2.08832 0.00007 0.00030 0.00009 0.00039 2.08871 A65 2.09869 0.00002 0.00027 0.00006 0.00034 2.09902 A66 2.09616 -0.00009 -0.00058 -0.00015 -0.00072 2.09544 A67 2.09755 -0.00011 -0.00066 -0.00011 -0.00077 2.09678 A68 2.09234 0.00014 0.00037 0.00005 0.00041 2.09275 A69 2.09329 -0.00003 0.00029 0.00007 0.00036 2.09365 A70 2.08785 0.00010 0.00041 0.00022 0.00063 2.08848 A71 2.09619 -0.00011 -0.00051 -0.00027 -0.00078 2.09542 A72 2.09914 0.00001 0.00009 0.00005 0.00015 2.09928 A73 2.10818 -0.00008 0.00017 -0.00034 -0.00018 2.10801 A74 2.08033 -0.00003 -0.00047 0.00002 -0.00046 2.07987 A75 2.09467 0.00011 0.00031 0.00033 0.00064 2.09530 A76 3.14804 -0.00055 -0.00365 -0.00508 -0.00873 3.13931 A77 3.14160 0.00000 0.00001 -0.00001 -0.00000 3.14160 D1 0.00701 -0.00001 -0.00080 0.00110 0.00030 0.00731 D2 3.13370 -0.00002 -0.00076 0.00064 -0.00011 3.13358 D3 -0.00803 0.00000 0.00111 -0.00143 -0.00032 -0.00836 D4 3.12393 -0.00000 -0.00039 -0.00016 -0.00056 3.12338 D5 -0.85944 -0.00001 -0.00376 0.00157 -0.00219 -0.86164 D6 1.67508 -0.00001 -0.00457 0.00072 -0.00387 1.67121 D7 2.89905 0.00000 -0.00408 0.00088 -0.00320 2.89585 D8 -0.00716 -0.00003 -0.00081 0.00069 -0.00011 -0.00727 D9 3.13413 0.00001 -0.00040 0.00062 0.00022 3.13435 D10 0.00641 0.00001 0.00095 -0.00088 0.00007 0.00648 D11 -3.13503 0.00006 0.00129 0.00092 0.00220 -3.13282 D12 -0.00052 -0.00003 0.00030 -0.00036 -0.00006 -0.00058 D13 3.11966 0.00001 -0.00012 0.00057 0.00045 3.12011 D14 0.00487 0.00004 0.00033 -0.00023 0.00011 0.00497 D15 -3.13643 -0.00001 -0.00006 -0.00016 -0.00022 -3.13665 D16 -0.00394 0.00001 -0.00083 0.00083 -0.00001 -0.00395 D17 3.13750 -0.00003 -0.00116 -0.00089 -0.00204 3.13546 D18 -3.12127 -0.00003 -0.00038 -0.00019 -0.00057 -3.12184 D19 0.02017 -0.00007 -0.00070 -0.00190 -0.00260 0.01757 D20 -0.81734 -0.00006 0.00199 -0.00200 -0.00002 -0.81735 D21 -2.96831 -0.00004 0.00316 -0.00276 0.00040 -2.96790 D22 1.24425 -0.00011 0.00383 -0.00421 -0.00038 1.24386 D23 2.29780 -0.00002 0.00148 -0.00089 0.00059 2.29839 D24 0.14683 0.00000 0.00266 -0.00164 0.00101 0.14784 D25 -1.92380 -0.00007 0.00332 -0.00310 0.00022 -1.92358 D26 -0.00389 0.00001 0.00025 -0.00044 -0.00019 -0.00408 D27 -3.13152 0.00002 0.00020 -0.00001 0.00019 -3.13133 D28 -0.00258 -0.00001 0.00065 -0.00072 -0.00007 -0.00265 D29 -3.13433 -0.00003 0.00101 -0.00116 -0.00015 -3.13447 D30 1.17104 0.00002 0.00142 -0.00174 -0.00032 1.17072 D31 -1.32234 0.00008 0.00017 0.00107 0.00123 -1.32111 D32 -2.62676 -0.00000 0.00104 -0.00036 0.00068 -2.62608 D33 -3.00384 -0.00000 0.00034 -0.00096 -0.00062 -3.00446 D34 0.78596 0.00005 -0.00091 0.00185 0.00094 0.78690 D35 -0.51846 -0.00003 -0.00004 0.00042 0.00039 -0.51807 D36 -0.90720 0.00001 0.00008 0.00014 0.00022 -0.90697 D37 2.88261 0.00006 -0.00117 0.00296 0.00178 2.88439 D38 1.57819 -0.00002 -0.00030 0.00153 0.00123 1.57942 D39 -0.02668 0.00008 -0.00272 0.00311 0.00039 -0.02629 D40 -2.58811 0.00004 -0.00384 0.00401 0.00019 -2.58793 D41 2.45704 0.00000 -0.00208 0.00054 -0.00155 2.45548 D42 -0.10439 -0.00004 -0.00320 0.00144 -0.00176 -0.10615 D43 0.07694 -0.00003 -0.00318 0.00258 -0.00060 0.07634 D44 2.67319 -0.00002 -0.00117 0.00201 0.00084 2.67403 D45 -2.39852 0.00004 -0.00346 0.00236 -0.00110 -2.39962 D46 0.19773 0.00004 -0.00144 0.00178 0.00034 0.19807 D47 -2.91757 0.00006 0.00279 0.00153 0.00432 -2.91325 D48 0.24126 0.00008 0.00269 0.00230 0.00499 0.24624 D49 -0.28419 0.00004 0.00325 0.00082 0.00407 -0.28012 D50 2.87463 0.00006 0.00315 0.00159 0.00474 2.87937 D51 2.26043 0.00008 0.00364 0.00181 0.00545 2.26589 D52 -0.86392 0.00010 0.00354 0.00259 0.00612 -0.85780 D53 0.08374 -0.00007 -0.00373 -0.00294 -0.00667 0.07707 D54 3.11451 -0.00006 -0.00167 -0.00301 -0.00469 3.10982 D55 -2.50197 -0.00005 -0.00446 -0.00170 -0.00616 -2.50812 D56 0.52881 -0.00004 -0.00241 -0.00176 -0.00417 0.52463 D57 1.24408 -0.00008 -0.00543 -0.00225 -0.00768 1.23640 D58 -2.00833 -0.00008 -0.00338 -0.00232 -0.00570 -2.01403 D59 -0.21898 -0.00002 -0.00150 -0.00066 -0.00214 -0.22112 D60 -2.55996 -0.00005 0.00081 -0.00153 -0.00072 -2.56069 D61 2.27548 0.00008 -0.00026 0.00023 -0.00004 2.27544 D62 -0.06550 0.00005 0.00204 -0.00065 0.00138 -0.06412 D63 3.13420 -0.00001 0.00205 -0.00210 -0.00007 3.13413 D64 -0.19827 0.00002 0.00042 -0.00115 -0.00074 -0.19902 D65 -0.02485 -0.00003 0.00216 -0.00289 -0.00074 -0.02559 D66 2.92587 0.00000 0.00053 -0.00193 -0.00141 2.92445 D67 -2.83959 0.00008 -0.00568 0.00323 -0.00248 -2.84207 D68 0.47895 0.00001 -0.00453 0.00056 -0.00399 0.47496 D69 0.48925 0.00003 -0.00400 0.00218 -0.00185 0.48740 D70 -2.47540 -0.00004 -0.00286 -0.00049 -0.00336 -2.47876 D71 -0.24954 -0.00011 0.00466 -0.00315 0.00150 -0.24804 D72 2.70322 -0.00003 0.00353 -0.00037 0.00314 2.70636 D73 2.75783 0.00008 0.00085 0.00291 0.00377 2.76160 D74 -0.26967 0.00009 -0.00122 0.00295 0.00173 -0.26794 D75 -0.06552 0.00005 0.00529 -0.00045 0.00483 -0.06069 D76 3.06036 0.00004 0.00535 -0.00095 0.00440 3.06477 D77 1.26539 -0.00003 0.00630 -0.00134 0.00496 1.27035 D78 -1.89191 -0.00004 0.00637 -0.00183 0.00453 -1.88738 D79 -2.68330 0.00003 0.00324 0.00006 0.00329 -2.68001 D80 0.44258 0.00002 0.00330 -0.00044 0.00286 0.44544 D81 0.00781 0.00000 -0.00123 0.00153 0.00030 0.00810 D82 3.13869 0.00002 -0.00164 0.00202 0.00037 3.13907 D83 -3.12311 0.00001 0.00044 0.00011 0.00055 -3.12256 D84 0.00778 0.00003 0.00003 0.00060 0.00063 0.00841 D85 -2.95731 0.00001 0.00061 -0.00001 0.00060 -2.95671 D86 0.18454 0.00002 0.00032 0.00040 0.00072 0.18526 D87 0.19544 -0.00001 0.00103 -0.00052 0.00052 0.19595 D88 -2.94590 -0.00001 0.00075 -0.00011 0.00064 -2.94526 D89 -3.13285 0.00000 -0.00010 0.00036 0.00026 -3.13259 D90 0.02049 0.00001 0.00013 0.00042 0.00055 0.02105 D91 0.00849 0.00000 0.00018 -0.00004 0.00014 0.00863 D92 -3.12135 0.00001 0.00042 0.00002 0.00043 -3.12092 D93 3.13478 -0.00000 0.00004 -0.00033 -0.00029 3.13449 D94 -0.00525 -0.00001 0.00015 -0.00067 -0.00052 -0.00577 D95 -0.00657 -0.00000 -0.00024 0.00007 -0.00017 -0.00674 D96 3.13659 -0.00001 -0.00013 -0.00027 -0.00040 3.13619 D97 -0.00473 0.00000 -0.00005 0.00007 0.00002 -0.00470 D98 -3.14023 0.00000 0.00011 -0.00003 0.00007 -3.14016 D99 3.12532 -0.00001 -0.00028 0.00001 -0.00027 3.12505 D100 -0.01018 -0.00001 -0.00013 -0.00010 -0.00022 -0.01040 D101 -0.00106 -0.00000 -0.00003 -0.00012 -0.00016 -0.00122 D102 -3.13933 -0.00000 0.00017 -0.00029 -0.00012 -3.13945 D103 3.13445 -0.00000 -0.00018 -0.00002 -0.00020 3.13425 D104 -0.00382 -0.00000 0.00002 -0.00018 -0.00017 -0.00399 D105 0.00296 0.00000 -0.00002 0.00015 0.00012 0.00309 D106 -3.14028 0.00000 0.00011 0.00004 0.00015 -3.14012 D107 3.14123 0.00001 -0.00023 0.00032 0.00009 3.14132 D108 -0.00201 0.00000 -0.00009 0.00021 0.00012 -0.00189 D109 0.00091 -0.00000 0.00016 -0.00012 0.00004 0.00095 D110 3.14093 0.00001 0.00005 0.00022 0.00027 3.14120 D111 -3.13904 -0.00000 0.00003 -0.00002 0.00001 -3.13902 D112 0.00098 0.00001 -0.00008 0.00033 0.00025 0.00123 Item Value Threshold Converged? Maximum Force 0.000941 0.000002 NO RMS Force 0.000152 0.000001 NO Maximum Displacement 0.023689 0.000006 NO RMS Displacement 0.004899 0.000004 NO Predicted change in Energy=-1.227243D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.713291 5.246582 7.301284 2 9 0 -1.105857 8.020652 3.930575 3 9 0 3.905399 9.705474 3.994329 4 8 0 3.120821 5.632264 4.844835 5 1 0 3.286825 5.419382 3.904987 6 7 0 5.254823 7.462416 0.928298 7 7 0 4.357497 6.050585 2.436966 8 7 0 4.970371 7.082916 3.063093 9 7 0 2.062041 7.506696 8.466065 10 7 0 -0.525981 9.409725 15.374812 11 6 0 4.553173 6.326697 1.159974 12 6 0 5.494314 7.911594 2.150104 13 6 0 4.958786 7.168399 4.513946 14 6 0 3.559445 6.920995 5.045281 15 6 0 2.446033 8.024789 4.940881 16 6 0 1.083002 7.554100 4.609072 17 6 0 0.133734 8.435252 4.242846 18 6 0 0.374784 9.853692 4.412922 19 6 0 1.662982 10.258626 4.368924 20 6 0 2.678544 9.392688 4.459053 21 6 0 3.110067 7.542613 6.298190 22 6 0 2.329294 6.874997 7.359463 23 6 0 1.055317 5.470580 8.868311 24 6 0 1.339513 6.723198 9.337548 25 6 0 0.939757 7.284079 10.643006 26 6 0 0.400506 6.474412 11.650569 27 6 0 0.019715 7.016578 12.867663 28 6 0 0.180531 8.387980 13.095950 29 6 0 0.724455 9.206697 12.100468 30 6 0 1.099659 8.653126 10.886018 31 6 0 -0.209819 8.954422 14.355906 32 1 0 4.175890 5.685553 0.376665 33 1 0 6.028627 8.811830 2.414148 34 1 0 0.855052 6.498723 4.680408 35 1 0 -0.455281 10.482884 4.728787 36 1 0 3.750179 8.318766 6.704751 37 1 0 0.495670 4.678698 9.344073 38 1 0 0.283850 5.407669 11.495079 39 1 0 -0.395520 6.382244 13.642309 40 1 0 0.849708 10.268491 12.279140 41 1 0 1.521209 9.281356 10.110520 42 1 0 5.341746 8.144361 4.799173 43 1 0 5.610849 6.393216 4.924606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.196608 0.000000 3 F 5.968501 5.287284 0.000000 4 O 2.857277 4.940149 4.234379 0.000000 5 H 3.747093 5.105185 4.331420 0.977850 0.000000 6 N 7.620192 7.055745 4.031477 4.821067 4.111895 7 N 5.594626 5.996688 3.998498 2.739014 1.923498 8 N 5.651810 6.209059 2.979794 2.949548 2.512063 9 N 2.566410 5.556114 5.313098 4.212816 5.163372 10 N 9.355637 11.542805 12.216382 11.766426 12.728598 11 C 6.851808 6.524593 4.457500 4.013984 3.156256 12 C 6.923373 6.836975 3.023876 4.253281 3.763475 13 C 4.689976 6.151955 2.795778 2.418123 2.495065 14 C 3.361769 4.921062 2.996249 1.376008 1.905107 15 C 3.718447 3.692784 2.418762 2.487718 2.927141 16 C 3.601376 2.338617 3.601700 2.811004 3.147951 17 C 4.692191 1.343872 3.987565 4.140268 4.376254 18 C 5.599973 2.405201 3.558431 5.054476 5.329267 19 C 5.807051 3.587080 2.339814 4.873911 5.125464 20 C 5.118612 4.059983 1.348694 3.805947 4.057605 21 C 2.868613 4.858820 3.258572 2.400373 3.204181 22 C 1.742004 4.986989 4.671171 2.914490 3.868990 23 C 1.714257 5.962782 7.057832 4.525572 5.442135 24 C 2.542926 6.074420 6.635339 4.954560 5.916475 25 C 3.989594 7.055765 7.672229 6.411265 7.374736 26 C 4.706087 8.016128 9.018983 7.377489 8.332945 27 C 6.081583 9.063478 10.053097 8.712000 9.672363 28 C 6.767265 9.262495 9.922193 9.182601 10.145710 29 C 6.300197 8.455998 8.722194 8.435837 9.384850 30 C 4.983112 7.324105 7.514984 7.050291 7.998475 31 C 8.198422 10.505348 11.174138 10.610861 11.573450 32 H 7.362570 6.780841 5.414834 4.591356 3.648333 33 H 7.430829 7.336646 2.793505 4.947041 4.609640 34 H 3.028766 2.593006 4.478680 2.431357 2.771241 35 H 6.224091 2.668891 4.489913 6.027478 6.349886 36 H 3.734044 5.600537 3.048514 3.327563 4.057069 37 H 2.445011 6.560450 8.094102 5.295644 6.158150 38 H 4.433640 8.122850 9.372726 7.233574 8.162567 39 H 6.778304 9.874550 11.073629 9.503824 10.454770 40 H 7.123510 8.864286 8.848295 9.051047 9.978970 41 H 4.920173 6.832465 6.578148 6.603187 7.519368 42 H 5.274787 6.507023 2.268907 3.353390 3.528141 43 H 4.706838 6.982176 3.839925 2.604928 2.718283 6 7 8 9 10 6 N 0.000000 7 N 2.252673 0.000000 8 N 2.186843 1.354015 0.000000 9 N 8.186193 6.613579 6.150617 0.000000 10 N 15.681565 14.230954 13.682191 7.619065 0.000000 11 C 1.354933 1.321073 2.089924 7.808784 15.406637 12 C 1.323603 2.199545 1.339691 7.199709 14.607576 13 C 3.609841 2.434113 1.453416 4.911703 12.371929 14 C 4.485197 2.863182 2.438442 3.779819 11.383483 15 C 4.930151 3.717630 3.284128 3.583684 10.936994 16 C 5.564225 4.207246 4.209953 3.979593 11.042343 17 C 6.177232 5.175714 5.158845 4.734571 11.193993 18 C 6.455663 5.850643 5.533412 4.978272 11.007794 19 C 5.705964 5.357283 4.767509 4.951659 11.253522 20 C 4.778012 4.251749 3.540653 4.471375 11.376426 21 C 5.782919 4.323342 3.760041 2.408180 9.954497 22 C 7.089688 5.387415 5.047506 1.301936 8.878246 23 C 9.200384 7.252793 7.185251 2.306743 7.768650 24 C 9.305460 7.561658 7.258189 1.376734 6.866298 25 C 10.631423 8.974495 8.587282 2.459299 5.390430 26 C 11.811336 10.036329 9.746727 3.737295 4.831607 27 C 13.044292 11.337943 10.983760 4.877025 3.508666 28 C 13.215781 11.684366 11.193926 5.074699 2.595445 29 C 12.181303 10.795523 10.208448 4.229424 3.510860 30 C 10.855385 9.421954 8.868266 2.845462 4.833675 31 C 14.573574 13.090217 12.564415 6.476687 1.159926 32 H 2.150730 2.100254 3.130610 8.557062 16.153063 33 H 2.151149 3.227641 2.128421 7.352746 14.536133 34 H 5.862169 4.183418 4.460139 4.099273 11.169220 35 H 7.494814 6.932571 6.616042 5.400171 10.700212 36 H 6.030315 4.871085 4.034584 2.571283 9.728602 37 H 10.061008 8.031433 8.077990 3.349924 7.732800 38 H 11.857041 9.952757 9.791237 4.091797 5.632460 39 H 13.954900 12.176243 11.882910 5.839306 3.490591 40 H 12.494828 11.267818 10.585995 4.861769 3.494737 41 H 10.077779 8.795786 8.148380 2.479143 5.649800 42 H 3.931447 3.306458 2.068468 4.960764 12.160407 43 H 4.152158 2.806535 2.085936 5.135739 12.488667 11 12 13 14 15 11 C 0.000000 12 C 2.092368 0.000000 13 C 3.481682 2.535129 0.000000 14 C 4.054170 3.620368 1.517130 0.000000 15 C 4.649603 4.134401 2.688793 1.571289 0.000000 16 C 5.044291 5.063004 3.896090 2.593043 1.479696 17 C 5.786323 5.778374 4.995952 3.830453 2.449991 18 C 6.362412 5.924667 5.313575 4.375232 2.813130 19 C 5.840430 5.011071 4.520272 3.897924 2.435227 20 C 4.878366 3.931087 3.185903 2.688665 1.468798 21 C 5.473780 4.798688 2.596406 1.469058 1.586103 22 C 6.609080 6.182986 3.885522 2.621226 2.680521 23 C 8.508019 8.414129 6.089348 4.794780 4.887001 24 C 8.795313 8.386538 6.046857 4.836401 4.716906 25 C 10.193196 9.657493 7.330168 6.191052 5.944052 26 C 11.283574 10.875258 8.496524 7.335405 7.183855 27 C 12.573709 12.068072 9.705774 8.586529 8.350891 28 C 12.877748 12.176813 9.897974 8.853382 8.471691 29 C 11.943529 11.110293 8.924099 7.939601 7.457910 30 C 10.579932 9.807093 7.596090 6.570011 6.127984 31 C 14.273179 13.513187 11.259153 10.248410 9.826518 32 H 1.080269 3.136652 4.464174 4.868500 5.412624 33 H 3.150524 1.079645 2.873077 4.073693 4.454076 34 H 5.108732 5.470046 4.161348 2.761374 2.219898 35 H 7.422595 6.975587 6.351700 5.376360 3.808521 36 H 5.946233 4.894140 2.753852 2.178069 2.213246 37 H 9.282171 9.337626 7.031937 5.735348 5.864157 38 H 11.219899 10.988501 8.584371 7.390506 7.381183 39 H 13.427633 13.003840 10.611958 9.478443 9.299851 40 H 12.364839 11.389676 9.316294 8.418855 7.837889 41 H 9.901267 9.001669 6.899505 5.948307 5.399947 42 H 4.143612 2.663649 1.086515 2.175728 2.901643 43 H 3.910953 3.164951 1.093040 2.121643 3.560668 16 17 18 19 20 16 C 0.000000 17 C 1.345979 0.000000 18 C 2.414160 1.448793 0.000000 19 C 2.776420 2.383104 1.351059 0.000000 20 C 2.438989 2.727542 2.349885 1.337661 0.000000 21 C 2.638607 3.725560 4.046862 3.632195 2.644128 22 C 3.095008 4.119245 4.623293 4.564673 3.856569 23 C 4.741618 5.570773 6.286914 6.598418 6.120405 24 C 4.807773 5.508268 5.914612 6.106644 5.720043 25 C 6.041672 6.552627 6.762844 6.981052 6.760983 26 C 7.156411 7.667491 7.987724 8.302799 8.088492 27 C 8.344090 8.741459 8.925130 9.243363 9.133455 28 C 8.575366 8.853353 8.808009 9.047538 9.046850 29 C 7.679886 7.917468 7.722645 7.859018 7.889505 30 C 6.372456 6.716563 6.623276 6.735538 6.659258 31 C 9.931418 10.132203 10.000669 10.244419 10.319032 32 H 5.565132 6.232754 6.936365 6.570071 5.714086 33 H 5.555068 6.183503 6.086584 4.997322 3.967630 34 H 1.082068 2.112322 3.399709 3.858321 3.427704 35 H 3.310350 2.185377 1.088421 2.160285 3.328985 36 H 3.477128 4.376439 4.359102 3.684499 2.710143 37 H 5.570739 6.345487 7.149225 7.566394 7.130923 38 H 7.256921 7.860260 8.362556 8.730170 8.433304 39 H 9.228144 9.635603 9.890698 10.259602 10.141244 40 H 8.139551 8.273778 7.891451 7.951920 8.078703 41 H 5.782852 6.088561 5.839904 5.825897 5.769827 42 H 4.303655 5.245713 5.267040 4.264801 2.960852 43 H 4.684934 5.885023 6.297070 5.553001 4.220425 21 22 23 24 25 21 C 0.000000 22 C 1.477031 0.000000 23 C 3.888553 2.423226 0.000000 24 C 3.611648 2.217099 1.367480 0.000000 25 C 4.863591 3.588846 2.540015 1.476013 0.000000 26 C 6.093500 4.721682 3.029425 2.508724 1.400548 27 C 7.279077 5.974484 4.411054 3.780165 2.422216 28 C 7.450259 6.309800 5.210508 4.270869 2.794987 29 C 6.490512 5.521727 4.951250 3.765607 2.422191 30 C 5.130609 4.136464 3.768515 2.485943 1.399612 31 C 8.828456 7.727957 6.622040 5.706374 4.230507 32 H 6.296754 7.320120 9.049433 9.456170 10.882353 33 H 5.021422 6.472444 8.806473 8.618795 9.795138 34 H 2.965134 3.080959 4.316911 4.687648 6.014694 35 H 4.880566 5.262240 6.673886 6.212665 6.867057 36 H 1.085103 2.128858 4.478330 3.910086 4.947616 37 H 4.930972 3.482037 1.080107 2.211808 2.944903 38 H 6.289130 4.841509 2.738436 2.738610 2.162674 39 H 8.220200 6.865972 5.072190 4.653768 3.404715 40 H 6.950640 6.156963 5.890329 4.632707 3.404667 41 H 4.481245 3.743245 4.035115 2.678558 2.147265 42 H 2.754913 4.152257 6.486946 6.215659 7.366681 43 H 3.075997 4.114517 6.095649 6.150386 7.437260 26 27 28 29 30 26 C 0.000000 27 C 1.385735 0.000000 28 C 2.408164 1.399543 0.000000 29 C 2.787963 2.425257 1.398976 0.000000 30 C 2.412498 2.787738 2.408089 1.386401 0.000000 31 C 3.720456 2.454138 1.435521 2.454284 3.720972 32 H 11.915399 13.231418 13.603169 12.718428 11.345316 33 H 11.065746 12.190403 12.185268 11.050563 9.802678 34 H 6.985009 8.246036 8.651336 7.899840 6.573499 35 H 8.044333 8.859019 8.648832 7.573779 6.608885 36 H 6.251646 7.320761 7.320833 6.249575 4.961860 37 H 2.924649 4.255338 5.285325 5.305925 4.305633 38 H 1.084309 2.131277 3.384629 3.872111 3.401395 39 H 2.146900 1.083917 2.157155 3.407221 3.871641 40 H 3.871940 3.407372 2.156686 1.083982 2.147712 41 H 3.392148 3.871117 3.392393 2.144827 1.083409 42 H 8.610820 9.731209 9.774149 8.703841 7.436655 43 H 8.508399 9.733525 10.011907 9.126090 7.810023 31 32 33 34 35 31 C 0.000000 32 H 15.011300 0.000000 33 H 13.473831 4.166243 0.000000 34 H 10.038908 5.496491 6.103464 0.000000 35 H 9.750788 7.962605 7.084563 4.194383 0.000000 36 H 8.638623 6.867293 4.883002 3.973951 5.125791 37 H 6.625557 9.745367 9.783672 5.019105 7.476212 38 H 4.583394 11.783222 11.271827 6.925057 8.490397 39 H 2.675781 14.048504 13.162224 9.049485 9.811712 40 H 2.676253 13.180884 11.236598 8.482447 7.665298 41 H 4.596373 10.710979 8.931484 6.137828 5.857750 42 H 11.081842 5.192642 2.570148 4.780445 6.251333 43 H 11.374945 4.821168 3.510930 4.763231 7.318583 36 37 38 39 40 36 H 0.000000 37 H 5.550491 0.000000 38 H 6.590688 2.281029 0.000000 39 H 8.310635 4.708622 2.453963 0.000000 40 H 6.579360 6.323428 4.956060 4.302526 0.000000 41 H 4.182601 4.777409 4.295756 4.955021 2.475533 42 H 2.488921 7.493423 8.826492 10.687485 8.979991 43 H 3.215393 6.973974 8.515829 10.586545 9.579947 41 42 43 41 H 0.000000 42 H 6.640758 0.000000 43 H 7.208343 1.776136 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3255634 0.0643658 0.0619721 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7516127907 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.7174644483 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-64300.chk" B after Tr= 0.003556 0.000418 -0.000509 Rot= 1.000000 -0.000037 0.000075 -0.000025 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2686. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2707 2506. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2489 1683. Error on total polarization charges = 0.00964 SCF Done: E(RwB97XD) = -1754.31402672 A.U. after 11 cycles NFock= 11 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 -0.000004761 0.000118939 0.000012899 2 9 0.000496602 0.000215020 0.000045398 3 9 0.000664167 0.000096930 -0.000098668 4 8 -0.000162561 0.000014544 0.000223068 5 1 0.000097476 -0.000011443 -0.000077218 6 7 -0.000026891 -0.000090243 0.000678543 7 7 0.000117390 -0.000131878 -0.000433135 8 7 -0.000046239 0.000400616 0.000569411 9 7 0.000103275 -0.000044480 -0.000314820 10 7 0.000024413 0.000077864 -0.000037462 11 6 -0.000174062 -0.000197051 -0.000351730 12 6 0.000145613 0.000251540 -0.000633248 13 6 0.000424743 -0.000134055 -0.000090535 14 6 -0.000180581 0.000203879 0.000090715 15 6 -0.000307389 -0.000111037 0.000103540 16 6 0.000528709 -0.000050863 0.000126855 17 6 -0.000945517 -0.000078738 -0.000280009 18 6 0.000120887 -0.000089455 0.000223498 19 6 0.000242475 -0.000228405 -0.000360718 20 6 -0.000829123 0.000120944 0.000267597 21 6 0.000148509 -0.000030323 -0.000233806 22 6 0.000069434 0.000315238 0.000069050 23 6 -0.000064314 -0.000227909 0.000110511 24 6 -0.000168615 -0.000157003 0.000067302 25 6 -0.000019373 -0.000262970 -0.000015713 26 6 -0.000093108 -0.000050936 0.000208652 27 6 0.000013556 -0.000306644 -0.000174114 28 6 0.000003780 0.000302589 0.000140385 29 6 0.000124212 -0.000087897 -0.000332135 30 6 -0.000007044 0.000530531 0.000205582 31 6 -0.000017790 -0.000258197 -0.000085320 32 1 -0.000004237 -0.000014220 0.000029004 33 1 -0.000025855 -0.000021757 0.000039014 34 1 -0.000031490 0.000028483 0.000119934 35 1 -0.000070349 -0.000017361 0.000037659 36 1 0.000028567 -0.000074112 -0.000017120 37 1 -0.000021882 0.000063920 0.000095368 38 1 0.000006052 0.000018159 0.000005238 39 1 -0.000000828 -0.000024370 -0.000005606 40 1 0.000006061 0.000043218 -0.000002127 41 1 -0.000018829 -0.000031701 0.000055567 42 1 0.000041992 -0.000082495 0.000000782 43 1 -0.000187076 0.000013130 0.000017909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945517 RMS 0.000231408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000661295 RMS 0.000118461 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= -9.80D-06 DEPred=-1.23D-05 R= 7.98D-01 TightC=F SS= 1.41D+00 RLast= 2.72D-02 DXNew= 5.0454D-01 8.1515D-02 Trust test= 7.98D-01 RLast= 2.72D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00232 0.00963 0.01088 0.01096 0.01117 Eigenvalues --- 0.01446 0.01577 0.01612 0.01648 0.01657 Eigenvalues --- 0.01786 0.01794 0.01846 0.01996 0.02089 Eigenvalues --- 0.02104 0.02105 0.02125 0.02153 0.02158 Eigenvalues --- 0.02187 0.02187 0.02212 0.02214 0.02217 Eigenvalues --- 0.02248 0.02372 0.02382 0.02463 0.02502 Eigenvalues --- 0.02526 0.02546 0.02566 0.02726 0.02928 Eigenvalues --- 0.03582 0.04611 0.05123 0.05625 0.06041 Eigenvalues --- 0.06585 0.09159 0.09210 0.10759 0.12477 Eigenvalues --- 0.12858 0.15707 0.15831 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16127 Eigenvalues --- 0.16366 0.17509 0.17923 0.20473 0.20907 Eigenvalues --- 0.21885 0.22312 0.22924 0.23218 0.23291 Eigenvalues --- 0.23776 0.24083 0.24258 0.24527 0.24662 Eigenvalues --- 0.24884 0.24976 0.24999 0.25550 0.26177 Eigenvalues --- 0.28729 0.29864 0.30527 0.30794 0.32168 Eigenvalues --- 0.32766 0.33291 0.33754 0.34597 0.34944 Eigenvalues --- 0.34987 0.35110 0.35216 0.35320 0.35391 Eigenvalues --- 0.35409 0.35436 0.35440 0.35687 0.35754 Eigenvalues --- 0.35911 0.35927 0.36126 0.37774 0.40346 Eigenvalues --- 0.41335 0.41955 0.42532 0.45737 0.46196 Eigenvalues --- 0.46794 0.46889 0.47964 0.49047 0.49117 Eigenvalues --- 0.49985 0.50474 0.51352 0.52471 0.54012 Eigenvalues --- 0.54645 0.56677 0.56892 0.57894 0.61465 Eigenvalues --- 0.63450 0.64618 1.28375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.16860560D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23695 0.07949 -0.12834 -0.36718 0.00418 RFO-DIIS coefs: 0.05054 0.12435 Iteration 1 RMS(Cart)= 0.00340391 RMS(Int)= 0.00000752 Iteration 2 RMS(Cart)= 0.00000722 RMS(Int)= 0.00000574 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29191 0.00008 -0.00026 0.00024 -0.00002 3.29189 R2 3.23948 0.00003 0.00066 -0.00039 0.00026 3.23974 R3 2.53955 -0.00054 -0.00108 0.00022 -0.00086 2.53869 R4 2.54866 0.00066 0.00132 -0.00015 0.00117 2.54983 R5 1.84787 0.00009 0.00186 -0.00120 0.00066 1.84853 R6 2.60028 -0.00000 -0.00049 0.00018 -0.00031 2.59996 R7 2.56045 -0.00003 -0.00107 0.00068 -0.00039 2.56006 R8 2.50125 -0.00027 -0.00153 0.00073 -0.00080 2.50045 R9 2.55872 0.00046 0.00023 0.00034 0.00056 2.55928 R10 2.49647 -0.00008 0.00037 -0.00032 0.00004 2.49651 R11 2.53165 0.00027 0.00115 -0.00047 0.00068 2.53233 R12 2.74656 0.00009 -0.00087 0.00065 -0.00021 2.74634 R13 2.46030 -0.00019 -0.00061 0.00024 -0.00038 2.45992 R14 2.60165 0.00032 -0.00094 0.00103 0.00009 2.60174 R15 2.19194 -0.00001 -0.00039 0.00025 -0.00013 2.19181 R16 2.04141 -0.00001 0.00030 -0.00023 0.00007 2.04148 R17 2.04023 -0.00002 0.00039 -0.00032 0.00008 2.04031 R18 2.86696 0.00030 0.00003 0.00052 0.00055 2.86751 R19 2.05322 -0.00006 0.00036 -0.00031 0.00005 2.05326 R20 2.06555 -0.00011 0.00106 -0.00093 0.00013 2.06567 R21 2.96930 -0.00004 0.00078 -0.00023 0.00056 2.96986 R22 2.77612 -0.00014 0.00029 -0.00070 -0.00040 2.77571 R23 2.79622 -0.00020 -0.00003 -0.00058 -0.00061 2.79561 R24 2.77563 -0.00003 0.00035 -0.00058 -0.00024 2.77539 R25 2.99730 -0.00008 0.00089 -0.00027 0.00061 2.99791 R26 2.54353 0.00030 0.00024 0.00023 0.00048 2.54401 R27 2.04481 -0.00001 0.00020 -0.00017 0.00003 2.04484 R28 2.73782 -0.00005 -0.00076 0.00008 -0.00067 2.73715 R29 2.55313 0.00009 -0.00012 0.00049 0.00036 2.55350 R30 2.05682 0.00005 0.00042 -0.00015 0.00027 2.05709 R31 2.52781 -0.00028 -0.00025 0.00021 -0.00005 2.52777 R32 2.79118 0.00002 -0.00016 0.00014 -0.00001 2.79117 R33 2.05055 -0.00004 0.00056 -0.00046 0.00009 2.05064 R34 2.58416 -0.00007 0.00005 -0.00009 -0.00004 2.58413 R35 2.04111 0.00001 0.00040 -0.00025 0.00014 2.04125 R36 2.78926 -0.00005 -0.00017 0.00002 -0.00015 2.78911 R37 2.64665 0.00006 -0.00063 0.00051 -0.00012 2.64653 R38 2.64488 0.00035 -0.00070 0.00095 0.00025 2.64513 R39 2.61866 -0.00026 0.00023 -0.00050 -0.00027 2.61839 R40 2.04905 -0.00002 0.00070 -0.00050 0.00019 2.04924 R41 2.64475 0.00023 -0.00057 0.00071 0.00014 2.64489 R42 2.04831 0.00001 0.00046 -0.00029 0.00017 2.04848 R43 2.64368 0.00013 -0.00044 0.00047 0.00003 2.64371 R44 2.71274 -0.00018 0.00070 -0.00074 -0.00005 2.71269 R45 2.61992 -0.00031 0.00033 -0.00064 -0.00030 2.61962 R46 2.04843 0.00004 0.00041 -0.00020 0.00021 2.04864 R47 2.04735 -0.00006 0.00042 -0.00040 0.00002 2.04737 A1 1.55385 0.00020 -0.00110 0.00122 0.00012 1.55397 A2 1.86480 -0.00007 0.00050 -0.00099 -0.00048 1.86432 A3 1.79294 0.00042 -0.00006 0.00088 0.00082 1.79375 A4 1.79322 0.00020 -0.00037 0.00072 0.00035 1.79357 A5 1.91080 -0.00025 -0.00079 0.00026 -0.00054 1.91026 A6 2.09768 0.00016 -0.00002 -0.00003 -0.00004 2.09763 A7 2.27448 0.00009 0.00081 -0.00020 0.00062 2.27509 A8 1.94942 0.00004 0.00030 -0.00011 0.00019 1.94961 A9 2.00113 -0.00028 0.00062 -0.00113 -0.00050 2.00063 A10 2.15839 0.00017 -0.00081 0.00103 0.00022 2.15860 A11 2.12367 0.00011 0.00019 0.00010 0.00029 2.12396 A12 1.92666 -0.00010 0.00061 -0.00074 -0.00013 1.92653 A13 2.21214 0.00009 -0.00114 0.00107 -0.00008 2.21206 A14 2.14439 0.00000 0.00053 -0.00033 0.00020 2.14459 A15 1.92556 0.00018 0.00023 0.00001 0.00023 1.92579 A16 1.88817 -0.00012 -0.00053 0.00050 -0.00003 1.88815 A17 1.90559 0.00007 -0.00070 0.00076 0.00005 1.90564 A18 1.96021 -0.00002 -0.00064 0.00057 -0.00008 1.96013 A19 1.87865 -0.00014 0.00052 -0.00111 -0.00058 1.87806 A20 1.90513 0.00004 0.00113 -0.00072 0.00041 1.90554 A21 1.97766 0.00005 -0.00153 0.00093 -0.00058 1.97708 A22 2.00685 -0.00014 0.00172 -0.00157 0.00014 2.00699 A23 2.00759 -0.00010 0.00005 -0.00018 -0.00013 2.00746 A24 2.11269 0.00011 0.00013 0.00013 0.00026 2.11295 A25 2.10812 0.00003 0.00046 0.00005 0.00052 2.10864 A26 2.03105 -0.00001 -0.00121 0.00019 -0.00100 2.03004 A27 2.16983 -0.00003 0.00002 -0.00058 -0.00056 2.16928 A28 1.94820 0.00004 0.00124 -0.00017 0.00107 1.94927 A29 2.07241 -0.00005 0.00019 -0.00017 0.00002 2.07243 A30 2.09159 0.00004 -0.00094 0.00097 0.00003 2.09162 A31 2.09720 0.00006 -0.00073 0.00063 -0.00010 2.09710 A32 2.08234 -0.00003 0.00097 -0.00068 0.00029 2.08263 A33 2.10351 -0.00003 -0.00025 0.00005 -0.00020 2.10331 A34 2.10806 0.00017 -0.00008 0.00043 0.00036 2.10842 A35 2.07464 0.00004 -0.00035 0.00027 -0.00008 2.07456 A36 2.08479 -0.00021 0.00011 -0.00041 -0.00030 2.08449 A37 2.03561 0.00006 0.00198 -0.00054 0.00145 2.03706 A38 2.06366 -0.00007 -0.00099 0.00018 -0.00080 2.06286 A39 2.16922 0.00002 -0.00126 0.00075 -0.00048 2.16874 A40 2.12665 0.00003 -0.00137 0.00016 -0.00123 2.12541 A41 2.06351 -0.00014 -0.00043 -0.00043 -0.00084 2.06267 A42 2.11446 0.00012 -0.00044 0.00022 -0.00020 2.11426 A43 2.09995 0.00002 0.00089 0.00025 0.00114 2.10109 A44 2.19351 -0.00005 0.00031 -0.00063 -0.00033 2.19318 A45 2.02836 -0.00001 0.00131 -0.00112 0.00019 2.02854 A46 2.13055 -0.00012 0.00026 -0.00065 -0.00039 2.13016 A47 1.92853 0.00009 -0.00102 0.00110 0.00007 1.92860 A48 1.94543 0.00006 -0.00080 0.00102 0.00021 1.94564 A49 1.99255 -0.00013 0.00077 -0.00088 -0.00010 1.99245 A50 2.19624 -0.00013 0.00023 -0.00049 -0.00026 2.19598 A51 2.09430 0.00026 -0.00099 0.00135 0.00036 2.09466 A52 1.93221 -0.00019 0.00083 -0.00106 -0.00023 1.93197 A53 2.10101 0.00022 0.00021 0.00056 0.00077 2.10178 A54 2.24991 -0.00002 -0.00105 0.00051 -0.00054 2.24937 A55 1.99671 0.00009 -0.00079 0.00083 0.00004 1.99675 A56 2.07801 0.00006 -0.00042 0.00042 -0.00000 2.07801 A57 2.20841 -0.00015 0.00121 -0.00123 -0.00003 2.20839 A58 2.11868 -0.00013 0.00102 -0.00104 -0.00002 2.11865 A59 2.08785 0.00004 -0.00042 0.00038 -0.00005 2.08780 A60 2.07666 0.00009 -0.00060 0.00067 0.00007 2.07673 A61 2.10770 -0.00004 0.00038 -0.00039 -0.00001 2.10769 A62 2.10250 0.00002 -0.00080 0.00061 -0.00019 2.10231 A63 2.07293 0.00002 0.00042 -0.00022 0.00020 2.07313 A64 2.08871 -0.00004 0.00079 -0.00063 0.00016 2.08887 A65 2.09902 -0.00000 0.00073 -0.00054 0.00019 2.09921 A66 2.09544 0.00004 -0.00152 0.00117 -0.00035 2.09509 A67 2.09678 0.00008 -0.00167 0.00134 -0.00033 2.09646 A68 2.09275 -0.00010 0.00066 -0.00061 0.00005 2.09280 A69 2.09365 0.00002 0.00101 -0.00073 0.00027 2.09392 A70 2.08848 -0.00002 0.00131 -0.00096 0.00035 2.08884 A71 2.09542 0.00002 -0.00160 0.00116 -0.00044 2.09498 A72 2.09928 0.00000 0.00029 -0.00020 0.00009 2.09937 A73 2.10801 -0.00007 -0.00021 -0.00004 -0.00025 2.10776 A74 2.07987 0.00005 -0.00110 0.00090 -0.00020 2.07968 A75 2.09530 0.00003 0.00131 -0.00086 0.00045 2.09575 A76 3.13931 0.00020 -0.00056 0.00136 0.00080 3.14011 A77 3.14160 -0.00000 0.00002 -0.00025 -0.00023 3.14137 D1 0.00731 -0.00003 -0.00106 -0.00020 -0.00126 0.00605 D2 3.13358 -0.00003 -0.00019 -0.00132 -0.00151 3.13207 D3 -0.00836 0.00003 0.00107 0.00020 0.00127 -0.00709 D4 3.12338 0.00001 -0.00063 0.00088 0.00025 3.12363 D5 -0.86164 0.00001 -0.00247 0.00153 -0.00094 -0.86258 D6 1.67121 0.00009 -0.00196 0.00086 -0.00110 1.67011 D7 2.89585 0.00002 -0.00125 0.00037 -0.00087 2.89498 D8 -0.00727 -0.00002 0.00002 -0.00092 -0.00091 -0.00818 D9 3.13435 0.00001 0.00014 0.00026 0.00040 3.13475 D10 0.00648 0.00001 -0.00009 0.00022 0.00013 0.00661 D11 -3.13282 0.00000 0.00395 -0.00262 0.00133 -3.13150 D12 -0.00058 -0.00003 -0.00012 -0.00101 -0.00112 -0.00170 D13 3.12011 0.00001 0.00011 0.00047 0.00059 3.12069 D14 0.00497 0.00003 0.00006 0.00121 0.00127 0.00624 D15 -3.13665 0.00000 -0.00006 0.00005 -0.00001 -3.13666 D16 -0.00395 0.00001 0.00014 0.00051 0.00065 -0.00330 D17 3.13546 0.00002 -0.00372 0.00322 -0.00050 3.13497 D18 -3.12184 -0.00003 -0.00011 -0.00117 -0.00128 -3.12312 D19 0.01757 -0.00003 -0.00397 0.00154 -0.00242 0.01515 D20 -0.81735 -0.00007 -0.00108 -0.00213 -0.00321 -0.82056 D21 -2.96790 -0.00007 -0.00007 -0.00317 -0.00324 -2.97114 D22 1.24386 -0.00009 -0.00073 -0.00302 -0.00375 1.24012 D23 2.29839 -0.00002 -0.00081 -0.00029 -0.00111 2.29728 D24 0.14784 -0.00003 0.00019 -0.00133 -0.00114 0.14670 D25 -1.92358 -0.00004 -0.00047 -0.00118 -0.00165 -1.92523 D26 -0.00408 0.00003 0.00073 0.00014 0.00087 -0.00320 D27 -3.13133 0.00003 -0.00009 0.00121 0.00111 -3.13022 D28 -0.00265 -0.00000 0.00013 0.00002 0.00015 -0.00250 D29 -3.13447 -0.00002 0.00005 -0.00082 -0.00077 -3.13525 D30 1.17072 0.00012 0.00277 -0.00071 0.00207 1.17278 D31 -1.32111 0.00013 0.00166 0.00064 0.00230 -1.31880 D32 -2.62608 0.00006 0.00124 0.00046 0.00170 -2.62438 D33 -3.00446 0.00007 0.00181 0.00032 0.00214 -3.00232 D34 0.78690 0.00008 0.00071 0.00167 0.00238 0.78928 D35 -0.51807 0.00001 0.00029 0.00149 0.00178 -0.51629 D36 -0.90697 0.00001 0.00317 -0.00096 0.00222 -0.90475 D37 2.88439 0.00003 0.00207 0.00039 0.00246 2.88685 D38 1.57942 -0.00005 0.00165 0.00021 0.00186 1.58127 D39 -0.02629 0.00001 -0.00145 0.00081 -0.00062 -0.02692 D40 -2.58793 0.00000 -0.00194 0.00193 0.00000 -2.58792 D41 2.45548 0.00006 -0.00143 0.00032 -0.00111 2.45437 D42 -0.10615 0.00006 -0.00191 0.00143 -0.00049 -0.10664 D43 0.07634 -0.00000 -0.00177 0.00118 -0.00059 0.07575 D44 2.67403 -0.00000 -0.00022 -0.00013 -0.00035 2.67368 D45 -2.39962 0.00000 0.00033 -0.00040 -0.00007 -2.39969 D46 0.19807 0.00001 0.00188 -0.00171 0.00017 0.19824 D47 -2.91325 0.00003 0.00340 0.00116 0.00455 -2.90870 D48 0.24624 0.00005 0.00425 0.00091 0.00517 0.25141 D49 -0.28012 0.00002 0.00355 0.00003 0.00357 -0.27655 D50 2.87937 0.00003 0.00440 -0.00022 0.00418 2.88356 D51 2.26589 0.00009 0.00399 0.00135 0.00534 2.27122 D52 -0.85780 0.00010 0.00484 0.00110 0.00595 -0.85186 D53 0.07707 -0.00005 -0.00440 -0.00237 -0.00677 0.07030 D54 3.10982 -0.00005 -0.00374 -0.00194 -0.00569 3.10413 D55 -2.50812 -0.00004 -0.00419 -0.00141 -0.00560 -2.51372 D56 0.52463 -0.00004 -0.00353 -0.00098 -0.00452 0.52011 D57 1.23640 -0.00008 -0.00509 -0.00231 -0.00739 1.22901 D58 -2.01403 -0.00008 -0.00442 -0.00187 -0.00631 -2.02034 D59 -0.22112 0.00001 -0.00202 0.00080 -0.00122 -0.22234 D60 -2.56069 -0.00005 0.00026 -0.00148 -0.00122 -2.56190 D61 2.27544 0.00009 -0.00075 0.00180 0.00104 2.27649 D62 -0.06412 0.00002 0.00154 -0.00049 0.00105 -0.06307 D63 3.13413 -0.00003 0.00119 -0.00200 -0.00080 3.13333 D64 -0.19902 0.00001 -0.00075 -0.00021 -0.00095 -0.19996 D65 -0.02559 -0.00004 0.00035 -0.00176 -0.00141 -0.02700 D66 2.92445 -0.00001 -0.00160 0.00003 -0.00156 2.92289 D67 -2.84207 0.00008 -0.00352 0.00284 -0.00067 -2.84274 D68 0.47496 0.00001 -0.00217 0.00046 -0.00170 0.47326 D69 0.48740 0.00003 -0.00165 0.00106 -0.00057 0.48682 D70 -2.47876 -0.00004 -0.00029 -0.00132 -0.00160 -2.48036 D71 -0.24804 -0.00013 0.00155 -0.00218 -0.00061 -0.24865 D72 2.70636 -0.00007 0.00016 0.00029 0.00047 2.70682 D73 2.76160 0.00008 0.00188 0.00248 0.00436 2.76596 D74 -0.26794 0.00010 0.00122 0.00207 0.00329 -0.26465 D75 -0.06069 0.00001 0.00342 -0.00108 0.00234 -0.05835 D76 3.06477 0.00001 0.00436 -0.00228 0.00207 3.06684 D77 1.27035 -0.00005 0.00379 -0.00162 0.00217 1.27252 D78 -1.88738 -0.00005 0.00472 -0.00282 0.00190 -1.88547 D79 -2.68001 0.00003 0.00139 0.00071 0.00211 -2.67790 D80 0.44544 0.00002 0.00232 -0.00049 0.00184 0.44728 D81 0.00810 -0.00002 -0.00092 -0.00017 -0.00109 0.00701 D82 3.13907 0.00000 -0.00084 0.00075 -0.00009 3.13898 D83 -3.12256 -0.00000 0.00095 -0.00093 0.00003 -3.12253 D84 0.00841 0.00002 0.00103 -0.00000 0.00103 0.00944 D85 -2.95671 0.00002 0.00063 0.00038 0.00101 -2.95570 D86 0.18526 0.00002 0.00076 0.00030 0.00106 0.18631 D87 0.19595 -0.00001 0.00055 -0.00058 -0.00003 0.19592 D88 -2.94526 -0.00001 0.00068 -0.00067 0.00001 -2.94525 D89 -3.13259 0.00000 0.00039 -0.00022 0.00017 -3.13242 D90 0.02105 0.00000 0.00092 -0.00054 0.00038 0.02142 D91 0.00863 0.00000 0.00027 -0.00014 0.00013 0.00876 D92 -3.12092 0.00000 0.00079 -0.00046 0.00034 -3.12058 D93 3.13449 0.00000 -0.00046 0.00031 -0.00015 3.13434 D94 -0.00577 -0.00000 -0.00074 0.00035 -0.00039 -0.00616 D95 -0.00674 0.00000 -0.00034 0.00023 -0.00011 -0.00685 D96 3.13619 -0.00000 -0.00062 0.00027 -0.00035 3.13583 D97 -0.00470 -0.00000 0.00002 -0.00003 -0.00001 -0.00471 D98 -3.14016 -0.00000 0.00013 -0.00011 0.00002 -3.14014 D99 3.12505 -0.00000 -0.00051 0.00029 -0.00022 3.12484 D100 -0.01040 -0.00000 -0.00039 0.00021 -0.00019 -0.01059 D101 -0.00122 -0.00000 -0.00024 0.00011 -0.00014 -0.00136 D102 -3.13945 -0.00000 -0.00011 -0.00006 -0.00017 -3.13962 D103 3.13425 -0.00000 -0.00035 0.00018 -0.00016 3.13408 D104 -0.00399 -0.00000 -0.00021 0.00002 -0.00019 -0.00418 D105 0.00309 0.00000 0.00017 -0.00001 0.00015 0.00324 D106 -3.14012 0.00000 0.00025 -0.00014 0.00011 -3.14002 D107 3.14132 0.00001 0.00003 0.00015 0.00018 3.14150 D108 -0.00189 0.00000 0.00012 0.00002 0.00014 -0.00175 D109 0.00095 -0.00000 0.00013 -0.00016 -0.00003 0.00092 D110 3.14120 0.00000 0.00041 -0.00019 0.00021 3.14141 D111 -3.13902 -0.00000 0.00004 -0.00003 0.00002 -3.13901 D112 0.00123 0.00001 0.00032 -0.00006 0.00026 0.00149 Item Value Threshold Converged? Maximum Force 0.000661 0.000002 NO RMS Force 0.000118 0.000001 NO Maximum Displacement 0.024494 0.000006 NO RMS Displacement 0.003403 0.000004 NO Predicted change in Energy=-7.929959D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.714930 5.246240 7.302700 2 9 0 -1.103490 8.021712 3.925884 3 9 0 3.910723 9.705331 4.002406 4 8 0 3.119185 5.632464 4.846286 5 1 0 3.283873 5.420050 3.905735 6 7 0 5.252011 7.464202 0.928336 7 7 0 4.356024 6.050851 2.435597 8 7 0 4.968453 7.083169 3.062825 9 7 0 2.061232 7.506894 8.466617 10 7 0 -0.527753 9.409883 15.374847 11 6 0 4.550362 6.328463 1.158704 12 6 0 5.492105 7.912623 2.149843 13 6 0 4.958339 7.166268 4.513715 14 6 0 3.558841 6.920729 5.046331 15 6 0 2.446172 8.025730 4.942357 16 6 0 1.083504 7.555040 4.610487 17 6 0 0.135501 8.435827 4.239214 18 6 0 0.377587 9.854214 4.405165 19 6 0 1.665951 10.259515 4.363545 20 6 0 2.680451 9.393075 4.460199 21 6 0 3.110773 7.542491 6.299388 22 6 0 2.329649 6.875141 7.360562 23 6 0 1.057559 5.469488 8.870239 24 6 0 1.339710 6.722893 9.338552 25 6 0 0.939816 7.283702 10.643910 26 6 0 0.402804 6.473583 11.652215 27 6 0 0.021677 7.015651 12.869082 28 6 0 0.179807 8.387554 13.096680 29 6 0 0.721693 9.206562 12.100308 30 6 0 1.097308 8.653324 10.886015 31 6 0 -0.211169 8.953847 14.356480 32 1 0 4.173149 5.687924 0.374816 33 1 0 6.025718 8.813304 2.413950 34 1 0 0.854024 6.500284 4.686213 35 1 0 -0.453497 10.484896 4.715825 36 1 0 3.751750 8.318016 6.705920 37 1 0 0.498893 4.677406 9.346990 38 1 0 0.288449 5.406405 11.497284 39 1 0 -0.391870 6.381056 13.644542 40 1 0 0.844919 10.268769 12.278606 41 1 0 1.517478 9.281661 10.109840 42 1 0 5.343518 8.141018 4.800190 43 1 0 5.608839 6.388744 4.922601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200925 0.000000 3 F 5.966317 5.289874 0.000000 4 O 2.855709 4.938282 4.234018 0.000000 5 H 3.745819 5.100785 4.331966 0.978201 0.000000 6 N 7.619895 7.049007 4.033810 4.822296 4.113031 7 N 5.595665 5.992624 4.001051 2.741576 1.925805 8 N 5.651217 6.204372 2.979487 2.950435 2.512822 9 N 2.566161 5.558665 5.308759 4.211835 5.162501 10 N 9.355486 11.547175 12.211460 11.765188 12.727443 11 C 6.852705 6.518468 4.460832 4.016335 3.158384 12 C 6.923047 6.831405 3.024329 4.254489 3.764621 13 C 4.688779 6.150049 2.793882 2.417777 2.494546 14 C 3.360821 4.919847 2.994597 1.375842 1.904890 15 C 3.719071 3.692335 2.418570 2.487951 2.926756 16 C 3.602397 2.338676 3.603704 2.809964 3.145867 17 C 4.696062 1.343415 3.989991 4.138810 4.372455 18 C 5.605142 2.404446 3.559134 5.053130 5.325199 19 C 5.811536 3.587354 2.340202 4.873862 5.123249 20 C 5.119402 4.060091 1.349314 3.805751 4.056658 21 C 2.868411 4.860369 3.254830 2.399954 3.203794 22 C 1.741995 4.989798 4.667652 2.913623 3.868290 23 C 1.714397 5.969140 7.055403 4.524275 5.441068 24 C 2.542831 6.078908 6.631704 4.953385 5.915460 25 C 3.989453 7.060569 7.668125 6.410045 7.373656 26 C 4.705989 8.022582 9.014947 7.376103 8.331774 27 C 6.081327 9.069672 10.048731 8.710513 9.671063 28 C 6.767175 9.267372 9.917766 9.181474 10.144692 29 C 6.299818 8.459100 8.717493 8.434630 9.383681 30 C 4.982953 7.327064 7.510399 7.049249 7.997465 31 C 8.198294 10.510112 11.169672 10.609743 11.572429 32 H 7.364340 6.774923 5.419211 4.594340 3.651021 33 H 7.430121 7.330632 2.791435 4.947921 4.610565 34 H 3.026514 2.593203 4.481443 2.430986 2.771321 35 H 6.231975 2.667166 4.490334 6.027203 6.346404 36 H 3.733710 5.602656 3.042845 3.327246 4.056866 37 H 2.445699 6.568136 8.092293 5.294753 6.157507 38 H 4.433401 8.130401 9.368822 7.231871 8.161150 39 H 6.778302 9.881825 11.069503 9.502484 10.453659 40 H 7.123367 8.866427 8.843760 9.050248 9.978153 41 H 4.919720 6.833612 6.573269 6.602054 7.518186 42 H 5.273419 6.507116 2.266371 3.353002 3.527869 43 H 4.704542 6.979641 3.837982 2.603106 2.716221 6 7 8 9 10 6 N 0.000000 7 N 2.252152 0.000000 8 N 2.186695 1.354314 0.000000 9 N 8.185876 6.615084 6.150808 0.000000 10 N 15.680976 14.232307 13.682389 7.618914 0.000000 11 C 1.354726 1.321095 2.090469 7.809614 15.407178 12 C 1.323179 2.199666 1.340053 7.199801 14.607574 13 C 3.609702 2.434238 1.453303 4.912707 12.373165 14 C 4.485540 2.864982 2.438788 3.779521 11.383074 15 C 4.929545 3.719077 3.283743 3.582984 10.936039 16 C 5.562637 4.207388 4.208414 3.978443 11.041198 17 C 6.171276 5.172423 5.154707 4.737329 11.197813 18 C 6.446744 5.845745 5.527804 4.983970 11.015942 19 C 5.698619 5.354095 4.763147 4.956648 11.259794 20 C 4.775722 4.251708 3.538823 4.471297 11.376396 21 C 5.782666 4.324872 3.759959 2.408254 9.954395 22 C 7.089479 5.388964 5.047485 1.301736 8.877974 23 C 9.200333 7.254135 7.185062 2.306793 7.768517 24 C 9.305233 7.563106 7.258259 1.376780 6.866163 25 C 10.631085 8.975901 8.587373 2.459267 5.390378 26 C 11.810915 10.037565 9.746506 3.737132 4.831747 27 C 13.043734 11.339093 10.983526 4.876762 3.508999 28 C 13.215461 11.685875 11.194230 5.074722 2.595350 29 C 12.180827 10.796921 10.208813 4.229296 3.510707 30 C 10.854996 9.423464 8.868678 2.845512 4.833509 31 C 14.573278 13.091757 12.564815 6.476725 1.159856 32 H 2.150696 2.100471 3.131232 8.558393 16.154021 33 H 2.150755 3.227924 2.128900 7.352457 14.535774 34 H 5.864560 4.187036 4.461353 4.094150 11.163421 35 H 7.484817 6.927603 6.610726 5.409325 10.713352 36 H 6.029947 4.872458 4.034521 2.572124 9.729163 37 H 10.061416 8.033130 8.078082 3.349920 7.732102 38 H 11.856396 9.953625 9.790510 4.091425 5.632896 39 H 13.954515 12.177519 11.882708 5.839189 3.490876 40 H 12.494666 11.269583 10.586888 4.861957 3.494084 41 H 10.077197 8.797129 8.148805 2.479042 5.649753 42 H 3.931628 3.306847 2.068370 4.961674 12.161629 43 H 4.151877 2.805157 2.085926 5.137686 12.491376 11 12 13 14 15 11 C 0.000000 12 C 2.092557 0.000000 13 C 3.482020 2.535713 0.000000 14 C 4.055557 3.620912 1.517420 0.000000 15 C 4.650201 4.133841 2.689497 1.571582 0.000000 16 C 5.043650 5.061462 3.895492 2.592220 1.479375 17 C 5.781136 5.773424 4.994687 3.829650 2.449855 18 C 6.354722 5.917309 5.312262 4.374564 2.812645 19 C 5.834724 5.004781 4.520016 3.898297 2.435891 20 C 4.877323 3.928725 3.185954 2.688422 1.468671 21 C 5.474753 4.798590 2.596858 1.468845 1.586426 22 C 6.610104 6.182968 3.885782 2.620812 2.680512 23 C 8.509130 8.414145 6.088879 4.794245 4.887829 24 C 8.796237 8.386619 6.047323 4.835994 4.716796 25 C 10.194001 9.657539 7.330867 6.190633 5.943687 26 C 11.284374 10.875059 8.496523 7.334727 7.183781 27 C 12.574347 12.067818 9.705951 8.585801 8.350533 28 C 12.878544 12.177000 9.899151 8.853111 8.471145 29 C 11.944072 11.110484 8.925713 7.939334 7.456839 30 C 10.580603 9.807323 7.597704 6.569851 6.127020 31 C 14.273967 13.513456 11.260519 10.248192 9.825913 32 H 1.080306 3.136822 4.464584 4.870343 5.413892 33 H 3.150674 1.079686 2.874201 4.073911 4.452669 34 H 5.112315 5.471716 4.161574 2.760887 2.219804 35 H 7.414017 6.967857 6.351544 5.376930 3.808792 36 H 5.947076 4.893978 2.754659 2.178041 2.213621 37 H 9.283773 9.337973 7.031476 5.735107 5.865489 38 H 11.220532 10.987895 8.583428 7.389414 7.381307 39 H 13.428499 13.003652 10.611941 9.477795 9.299863 40 H 12.365619 11.390329 9.318759 8.419058 7.836822 41 H 9.901647 9.001860 6.901524 5.948133 5.398399 42 H 4.144257 2.664316 1.086539 2.175951 2.903122 43 H 3.910362 3.166074 1.093106 2.121511 3.561261 16 17 18 19 20 16 C 0.000000 17 C 1.346232 0.000000 18 C 2.413851 1.448436 0.000000 19 C 2.777482 2.384025 1.351252 0.000000 20 C 2.439508 2.727990 2.349226 1.337636 0.000000 21 C 2.638629 3.727548 4.049994 3.635549 2.644324 22 C 3.094843 4.122237 4.628152 4.569091 3.856832 23 C 4.742962 5.576357 6.294845 6.604906 6.121827 24 C 4.807568 5.512486 5.921921 6.112677 5.720645 25 C 6.041231 6.557015 6.770935 6.987540 6.761475 26 C 7.156734 7.672968 7.996814 8.309845 8.089265 27 C 8.344029 8.746684 8.934316 9.250429 9.134032 28 C 8.574685 8.857708 8.816611 9.054309 9.047270 29 C 7.678272 7.920508 7.730012 7.864974 7.889409 30 C 6.370924 6.719549 6.630351 6.741351 6.659181 31 C 9.930621 10.136449 10.009294 10.251200 10.319437 32 H 5.565333 6.227933 6.928779 6.564713 5.713725 33 H 5.552790 6.178085 6.078636 4.989992 3.964099 34 H 1.082084 2.112442 3.399239 3.859424 3.428580 35 H 3.310216 2.184665 1.088563 2.160313 3.328520 36 H 3.477429 4.379016 4.363296 3.688725 2.710479 37 H 5.572882 6.351941 7.157911 7.573420 7.132844 38 H 7.257873 7.866408 8.371923 8.737300 8.434203 39 H 9.228712 9.641597 9.900554 10.267130 10.142168 40 H 8.137647 8.276157 7.898185 7.957535 8.078583 41 H 5.780350 6.090119 5.845552 5.830793 5.769174 42 H 4.304309 5.246433 5.267975 4.266520 2.962291 43 H 4.683622 5.883451 6.296286 5.553537 4.220814 21 22 23 24 25 21 C 0.000000 22 C 1.477025 0.000000 23 C 3.888741 2.423469 0.000000 24 C 3.611776 2.217116 1.367461 0.000000 25 C 4.863630 3.588723 2.539910 1.475934 0.000000 26 C 6.093310 4.721469 3.029241 2.508583 1.400484 27 C 7.278802 5.974134 4.410717 3.779890 2.422029 28 C 7.450361 6.309696 5.210409 4.270831 2.795028 29 C 6.490571 5.521434 4.950947 3.765349 2.421996 30 C 5.130803 4.136353 3.768520 2.485953 1.399744 31 C 8.828588 7.727849 6.621878 5.706311 4.230524 32 H 6.298303 7.321791 9.051344 9.457701 10.883715 33 H 5.020806 6.471967 8.806098 8.618503 9.794810 34 H 2.963351 3.077358 4.313936 4.682916 6.009597 35 H 4.885636 5.269807 6.685564 6.223975 6.879765 36 H 1.085153 2.129040 4.478510 3.910640 4.948185 37 H 4.931381 3.482472 1.080182 2.211575 2.944349 38 H 6.288601 4.841090 2.738042 2.738324 2.162584 39 H 8.220020 6.865798 5.072057 4.653684 3.404695 40 H 6.951096 6.156970 5.890270 4.632707 3.404682 41 H 4.481389 3.742925 4.034947 2.678392 2.147269 42 H 2.755173 4.152271 6.486279 6.215971 7.367269 43 H 3.076850 4.115012 6.094508 6.151239 7.438689 26 27 28 29 30 26 C 0.000000 27 C 1.385591 0.000000 28 C 2.408213 1.399615 0.000000 29 C 2.787768 2.425103 1.398990 0.000000 30 C 2.412606 2.787742 2.408211 1.386241 0.000000 31 C 3.720447 2.454215 1.435496 2.454468 3.721096 32 H 11.916900 13.232697 13.604434 12.719297 11.346352 33 H 11.065125 12.189744 12.185100 11.050468 9.802587 34 H 6.980652 8.241223 8.645942 7.893684 6.567520 35 H 8.058375 8.873391 8.662486 7.585895 6.620491 36 H 6.251656 7.320804 7.321572 6.250614 4.963032 37 H 2.923961 4.254440 5.284618 5.305059 4.305185 38 H 1.084412 2.131355 3.384837 3.872019 3.401527 39 H 2.146959 1.084006 2.157082 3.407076 3.871733 40 H 3.871856 3.407222 2.156523 1.084093 2.147713 41 H 3.392156 3.871129 3.392640 2.144965 1.083420 42 H 8.610532 9.731160 9.775298 8.705652 7.438416 43 H 8.508684 9.734267 10.014250 9.129281 7.813101 31 32 33 34 35 31 C 0.000000 32 H 15.012510 0.000000 33 H 13.473772 4.166303 0.000000 34 H 10.033378 5.501333 6.104069 0.000000 35 H 9.764480 7.953688 7.076233 4.193760 0.000000 36 H 8.639449 6.868613 4.882340 3.972428 5.132246 37 H 6.624736 9.747883 9.783583 5.017155 7.488771 38 H 4.583554 11.784713 11.270766 6.921498 8.504690 39 H 2.675587 14.050105 13.161590 9.045337 9.826866 40 H 2.676173 13.181862 11.237014 8.476201 7.676474 41 H 4.596698 10.711593 8.931422 6.131228 5.867531 42 H 11.083228 5.193397 2.571284 4.781272 6.253500 43 H 11.377624 4.820239 3.513631 4.761994 7.319367 36 37 38 39 40 36 H 0.000000 37 H 5.550709 0.000000 38 H 6.590076 2.280239 0.000000 39 H 8.310588 4.707954 2.454281 0.000000 40 H 6.581028 6.322771 4.956078 4.302295 0.000000 41 H 4.184167 4.776884 4.295710 4.955122 2.475937 42 H 2.489350 7.492690 8.825130 10.687128 8.982841 43 H 3.217312 6.972478 8.514576 10.586823 9.584379 41 42 43 41 H 0.000000 42 H 6.643195 0.000000 43 H 7.212188 1.776469 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3255797 0.0643604 0.0619627 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7028755713 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6687303819 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-64300.chk" B after Tr= -0.000129 0.001693 -0.001196 Rot= 1.000000 -0.000040 0.000046 0.000060 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 3.33D-15 for 2648. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3271 361. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3248 241. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31403542 A.U. after 11 cycles NFock= 11 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 0.000017711 -0.000031456 0.000114696 2 9 0.000224129 0.000071219 0.000007996 3 9 0.000313829 0.000048445 -0.000005061 4 8 -0.000140718 -0.000088377 -0.000291779 5 1 0.000044125 -0.000018193 0.000237398 6 7 -0.000006287 0.000095389 0.000149659 7 7 -0.000064165 -0.000034991 -0.000179907 8 7 0.000031200 0.000226362 0.000121314 9 7 0.000115493 0.000077461 -0.000111188 10 7 -0.000025078 0.000113735 0.000126306 11 6 -0.000040911 -0.000321652 -0.000069038 12 6 0.000019788 0.000238684 -0.000147817 13 6 0.000339892 -0.000062371 -0.000002424 14 6 0.000097388 0.000214231 0.000113182 15 6 -0.000308152 -0.000115419 0.000186530 16 6 0.000375875 0.000095903 0.000095809 17 6 -0.000500554 -0.000051675 -0.000222223 18 6 -0.000075920 -0.000014208 0.000217472 19 6 0.000264715 -0.000100661 -0.000337889 20 6 -0.000455598 0.000006651 0.000142447 21 6 0.000103021 0.000032705 -0.000245702 22 6 0.000015276 0.000206563 -0.000044773 23 6 -0.000142233 -0.000153700 0.000029901 24 6 -0.000048522 -0.000167687 0.000055016 25 6 -0.000013908 -0.000125673 -0.000030101 26 6 -0.000067166 -0.000180094 0.000111880 27 6 -0.000063919 -0.000244298 0.000054866 28 6 0.000014632 0.000144136 0.000046481 29 6 0.000095382 0.000157858 -0.000161799 30 6 0.000008516 0.000322720 0.000111600 31 6 0.000046279 -0.000252173 -0.000272411 32 1 -0.000008272 0.000006576 0.000062419 33 1 -0.000008578 -0.000075613 0.000057575 34 1 -0.000007817 0.000037106 0.000079092 35 1 -0.000010170 -0.000040363 0.000032999 36 1 -0.000003637 -0.000073515 -0.000055458 37 1 0.000013983 0.000068938 0.000008357 38 1 -0.000004662 0.000088312 0.000035326 39 1 0.000023219 -0.000014631 -0.000065089 40 1 0.000009981 -0.000018896 -0.000038602 41 1 -0.000037885 -0.000009885 0.000081004 42 1 0.000050178 -0.000129561 0.000004188 43 1 -0.000190456 0.000072097 -0.000002249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500554 RMS 0.000146996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299774 RMS 0.000078798 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= -8.70D-06 DEPred=-7.93D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 5.0454D-01 7.2041D-02 Trust test= 1.10D+00 RLast= 2.40D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00252 0.00870 0.01032 0.01090 0.01115 Eigenvalues --- 0.01446 0.01562 0.01588 0.01612 0.01667 Eigenvalues --- 0.01787 0.01820 0.01837 0.02001 0.02075 Eigenvalues --- 0.02101 0.02105 0.02134 0.02153 0.02158 Eigenvalues --- 0.02187 0.02188 0.02213 0.02213 0.02217 Eigenvalues --- 0.02251 0.02364 0.02386 0.02444 0.02472 Eigenvalues --- 0.02504 0.02556 0.02683 0.02696 0.02879 Eigenvalues --- 0.03895 0.04636 0.05176 0.05618 0.05893 Eigenvalues --- 0.06584 0.09173 0.09180 0.10846 0.12405 Eigenvalues --- 0.12910 0.15733 0.15860 0.15992 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16314 Eigenvalues --- 0.16635 0.17570 0.17945 0.20515 0.20962 Eigenvalues --- 0.22020 0.22856 0.23007 0.23205 0.23361 Eigenvalues --- 0.23809 0.24238 0.24421 0.24620 0.24809 Eigenvalues --- 0.24886 0.24999 0.25046 0.25508 0.26298 Eigenvalues --- 0.28704 0.30061 0.30604 0.30815 0.31199 Eigenvalues --- 0.32877 0.33430 0.34037 0.34603 0.34967 Eigenvalues --- 0.35052 0.35124 0.35201 0.35315 0.35389 Eigenvalues --- 0.35414 0.35433 0.35529 0.35689 0.35799 Eigenvalues --- 0.35914 0.35960 0.36739 0.37954 0.40114 Eigenvalues --- 0.41498 0.42039 0.42546 0.45818 0.46540 Eigenvalues --- 0.46752 0.47864 0.47968 0.48785 0.49220 Eigenvalues --- 0.50302 0.50842 0.52181 0.52754 0.54059 Eigenvalues --- 0.54804 0.56636 0.57676 0.58558 0.61703 Eigenvalues --- 0.63003 0.65672 1.29464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.62278206D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.04536 -0.53922 -0.21124 -0.43642 -0.05585 RFO-DIIS coefs: 0.10896 0.09581 -0.00739 Iteration 1 RMS(Cart)= 0.00626774 RMS(Int)= 0.00001559 Iteration 2 RMS(Cart)= 0.00002291 RMS(Int)= 0.00000435 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29189 0.00012 -0.00017 0.00032 0.00016 3.29205 R2 3.23974 -0.00005 0.00067 -0.00049 0.00018 3.23992 R3 2.53869 -0.00023 -0.00168 0.00063 -0.00105 2.53764 R4 2.54983 0.00030 0.00228 -0.00073 0.00155 2.55138 R5 1.84853 -0.00022 0.00170 -0.00118 0.00052 1.84905 R6 2.59996 0.00014 -0.00070 0.00041 -0.00030 2.59967 R7 2.56006 0.00018 -0.00094 0.00070 -0.00024 2.55982 R8 2.50045 -0.00000 -0.00161 0.00073 -0.00089 2.49956 R9 2.55928 0.00019 0.00122 -0.00061 0.00061 2.55989 R10 2.49651 -0.00011 0.00017 -0.00019 -0.00002 2.49648 R11 2.53233 0.00004 0.00134 -0.00057 0.00077 2.53310 R12 2.74634 -0.00000 -0.00092 0.00051 -0.00041 2.74593 R13 2.45992 -0.00000 -0.00083 0.00045 -0.00038 2.45954 R14 2.60174 0.00026 -0.00016 0.00037 0.00022 2.60195 R15 2.19181 0.00016 -0.00037 0.00029 -0.00008 2.19173 R16 2.04148 -0.00005 0.00031 -0.00031 0.00000 2.04149 R17 2.04031 -0.00005 0.00034 -0.00033 0.00001 2.04032 R18 2.86751 0.00011 0.00054 0.00012 0.00066 2.86817 R19 2.05326 -0.00010 0.00016 -0.00030 -0.00014 2.05312 R20 2.06567 -0.00016 0.00064 -0.00069 -0.00005 2.06562 R21 2.96986 0.00003 0.00094 0.00079 0.00173 2.97159 R22 2.77571 -0.00011 -0.00044 -0.00043 -0.00087 2.77485 R23 2.79561 -0.00021 -0.00090 -0.00048 -0.00139 2.79423 R24 2.77539 -0.00006 -0.00009 -0.00052 -0.00062 2.77477 R25 2.99791 -0.00009 0.00143 -0.00045 0.00098 2.99889 R26 2.54401 0.00017 0.00079 -0.00010 0.00070 2.54471 R27 2.04484 -0.00003 0.00017 -0.00018 -0.00001 2.04483 R28 2.73715 -0.00001 -0.00136 0.00011 -0.00125 2.73590 R29 2.55350 0.00016 0.00044 0.00056 0.00101 2.55451 R30 2.05709 -0.00001 0.00058 -0.00027 0.00032 2.05740 R31 2.52777 -0.00015 -0.00017 0.00043 0.00026 2.52802 R32 2.79117 0.00006 -0.00004 0.00012 0.00008 2.79126 R33 2.05064 -0.00008 0.00038 -0.00037 0.00002 2.05066 R34 2.58413 -0.00002 -0.00009 0.00008 -0.00001 2.58412 R35 2.04125 -0.00005 0.00042 -0.00036 0.00006 2.04131 R36 2.78911 -0.00000 -0.00033 0.00021 -0.00012 2.78899 R37 2.64653 0.00012 -0.00046 0.00043 -0.00002 2.64651 R38 2.64513 0.00027 0.00012 0.00033 0.00045 2.64558 R39 2.61839 -0.00014 -0.00036 0.00002 -0.00035 2.61804 R40 2.04924 -0.00009 0.00061 -0.00052 0.00008 2.04932 R41 2.64489 0.00018 0.00001 0.00026 0.00026 2.64515 R42 2.04848 -0.00005 0.00046 -0.00035 0.00011 2.04858 R43 2.64371 0.00013 -0.00014 0.00027 0.00013 2.64383 R44 2.71269 -0.00019 0.00022 -0.00045 -0.00023 2.71246 R45 2.61962 -0.00020 -0.00036 -0.00008 -0.00044 2.61918 R46 2.04864 -0.00002 0.00050 -0.00032 0.00018 2.04882 R47 2.04737 -0.00008 0.00020 -0.00026 -0.00006 2.04730 A1 1.55397 0.00014 -0.00004 0.00020 0.00017 1.55413 A2 1.86432 0.00006 -0.00024 0.00021 -0.00003 1.86429 A3 1.79375 0.00013 0.00207 -0.00123 0.00084 1.79460 A4 1.79357 0.00007 0.00089 -0.00066 0.00023 1.79380 A5 1.91026 -0.00000 -0.00108 0.00068 -0.00040 1.90986 A6 2.09763 -0.00007 -0.00013 -0.00037 -0.00050 2.09713 A7 2.27509 0.00007 0.00125 -0.00032 0.00093 2.27603 A8 1.94961 -0.00003 0.00054 -0.00042 0.00011 1.94972 A9 2.00063 -0.00011 -0.00139 0.00095 -0.00044 2.00019 A10 2.15860 0.00010 0.00045 -0.00014 0.00030 2.15890 A11 2.12396 0.00001 0.00094 -0.00081 0.00013 2.12409 A12 1.92653 -0.00008 -0.00050 0.00027 -0.00023 1.92630 A13 2.21206 0.00011 -0.00023 0.00038 0.00015 2.21221 A14 2.14459 -0.00003 0.00073 -0.00065 0.00008 2.14467 A15 1.92579 -0.00014 -0.00064 0.00001 -0.00063 1.92516 A16 1.88815 0.00001 0.00005 0.00036 0.00041 1.88855 A17 1.90564 0.00013 -0.00008 0.00035 0.00027 1.90592 A18 1.96013 0.00008 -0.00010 0.00059 0.00050 1.96063 A19 1.87806 -0.00006 -0.00042 -0.00064 -0.00106 1.87700 A20 1.90554 -0.00002 0.00121 -0.00069 0.00052 1.90607 A21 1.97708 -0.00001 -0.00169 0.00064 -0.00105 1.97603 A22 2.00699 -0.00011 0.00002 -0.00032 -0.00030 2.00669 A23 2.00746 -0.00003 0.00080 -0.00046 0.00034 2.00780 A24 2.11295 0.00012 0.00082 -0.00018 0.00063 2.11358 A25 2.10864 0.00004 0.00079 0.00011 0.00089 2.10953 A26 2.03004 0.00004 -0.00206 0.00036 -0.00169 2.02835 A27 2.16928 -0.00004 -0.00069 -0.00009 -0.00078 2.16850 A28 1.94927 -0.00002 0.00203 -0.00045 0.00157 1.95084 A29 2.07243 0.00001 -0.00014 0.00026 0.00012 2.07254 A30 2.09162 0.00004 -0.00005 0.00038 0.00032 2.09194 A31 2.09710 0.00012 -0.00053 0.00059 0.00007 2.09717 A32 2.08263 -0.00007 0.00085 -0.00054 0.00031 2.08294 A33 2.10331 -0.00005 -0.00035 -0.00004 -0.00039 2.10292 A34 2.10842 0.00008 0.00062 -0.00031 0.00031 2.10873 A35 2.07456 0.00007 -0.00026 0.00027 0.00001 2.07457 A36 2.08449 -0.00015 -0.00047 -0.00000 -0.00047 2.08402 A37 2.03706 -0.00001 0.00295 -0.00053 0.00243 2.03949 A38 2.06286 -0.00002 -0.00147 0.00020 -0.00127 2.06159 A39 2.16874 0.00004 -0.00110 0.00027 -0.00083 2.16791 A40 2.12541 -0.00001 -0.00244 -0.00017 -0.00262 2.12280 A41 2.06267 -0.00010 -0.00113 -0.00022 -0.00134 2.06133 A42 2.11426 0.00004 -0.00061 -0.00028 -0.00088 2.11338 A43 2.10109 0.00005 0.00190 0.00056 0.00245 2.10354 A44 2.19318 -0.00002 -0.00021 -0.00018 -0.00039 2.19279 A45 2.02854 -0.00004 0.00081 -0.00075 0.00006 2.02860 A46 2.13016 -0.00011 -0.00061 -0.00020 -0.00080 2.12935 A47 1.92860 0.00006 -0.00015 0.00001 -0.00014 1.92846 A48 1.94564 0.00005 -0.00008 0.00056 0.00048 1.94612 A49 1.99245 -0.00010 -0.00008 -0.00004 -0.00012 1.99232 A50 2.19598 -0.00007 -0.00006 -0.00037 -0.00043 2.19555 A51 2.09466 0.00017 0.00013 0.00041 0.00054 2.09519 A52 1.93197 -0.00010 -0.00021 -0.00007 -0.00028 1.93170 A53 2.10178 0.00010 0.00137 -0.00046 0.00091 2.10269 A54 2.24937 0.00000 -0.00117 0.00053 -0.00064 2.24873 A55 1.99675 0.00008 -0.00021 0.00033 0.00012 1.99687 A56 2.07801 0.00005 -0.00013 0.00017 0.00005 2.07805 A57 2.20839 -0.00013 0.00034 -0.00050 -0.00016 2.20823 A58 2.11865 -0.00011 0.00030 -0.00044 -0.00014 2.11851 A59 2.08780 0.00004 -0.00021 0.00019 -0.00002 2.08779 A60 2.07673 0.00007 -0.00009 0.00025 0.00016 2.07689 A61 2.10769 -0.00004 0.00011 -0.00017 -0.00006 2.10763 A62 2.10231 0.00005 -0.00061 0.00050 -0.00011 2.10220 A63 2.07313 -0.00001 0.00050 -0.00033 0.00017 2.07329 A64 2.08887 -0.00007 0.00056 -0.00050 0.00006 2.08893 A65 2.09921 -0.00002 0.00055 -0.00040 0.00015 2.09936 A66 2.09509 0.00009 -0.00111 0.00090 -0.00021 2.09488 A67 2.09646 0.00015 -0.00114 0.00102 -0.00012 2.09633 A68 2.09280 -0.00010 0.00037 -0.00043 -0.00006 2.09275 A69 2.09392 -0.00004 0.00076 -0.00059 0.00018 2.09410 A70 2.08884 -0.00009 0.00104 -0.00082 0.00022 2.08906 A71 2.09498 0.00008 -0.00128 0.00097 -0.00031 2.09466 A72 2.09937 0.00000 0.00023 -0.00014 0.00009 2.09946 A73 2.10776 -0.00002 -0.00048 0.00022 -0.00026 2.10750 A74 2.07968 0.00006 -0.00068 0.00056 -0.00012 2.07955 A75 2.09575 -0.00003 0.00117 -0.00079 0.00038 2.09613 A76 3.14011 0.00013 -0.00113 0.00118 0.00005 3.14016 A77 3.14137 0.00001 -0.00020 0.00054 0.00035 3.14172 D1 0.00605 0.00003 -0.00071 0.00055 -0.00016 0.00589 D2 3.13207 0.00002 -0.00110 0.00010 -0.00100 3.13108 D3 -0.00709 -0.00004 0.00061 -0.00046 0.00015 -0.00694 D4 3.12363 -0.00001 -0.00035 -0.00006 -0.00040 3.12323 D5 -0.86258 0.00005 -0.00182 0.00194 0.00011 -0.86247 D6 1.67011 0.00010 -0.00276 0.00207 -0.00068 1.66943 D7 2.89498 0.00003 -0.00197 0.00149 -0.00048 2.89451 D8 -0.00818 0.00004 -0.00048 0.00114 0.00066 -0.00751 D9 3.13475 -0.00001 0.00063 -0.00070 -0.00007 3.13468 D10 0.00661 -0.00002 -0.00018 -0.00032 -0.00050 0.00611 D11 -3.13150 -0.00004 0.00356 -0.00293 0.00063 -3.13087 D12 -0.00170 0.00004 -0.00097 0.00117 0.00020 -0.00151 D13 3.12069 0.00004 0.00104 0.00066 0.00170 3.12240 D14 0.00624 -0.00005 0.00090 -0.00144 -0.00055 0.00570 D15 -3.13666 0.00000 -0.00019 0.00036 0.00017 -3.13648 D16 -0.00330 -0.00001 0.00075 -0.00055 0.00020 -0.00309 D17 3.13497 0.00001 -0.00281 0.00194 -0.00087 3.13410 D18 -3.12312 -0.00001 -0.00150 0.00002 -0.00148 -3.12460 D19 0.01515 0.00001 -0.00507 0.00251 -0.00256 0.01259 D20 -0.82056 -0.00000 -0.00421 0.00092 -0.00328 -0.82384 D21 -2.97114 -0.00003 -0.00371 -0.00006 -0.00376 -2.97491 D22 1.24012 -0.00008 -0.00515 0.00036 -0.00478 1.23533 D23 2.29728 -0.00000 -0.00175 0.00031 -0.00144 2.29584 D24 0.14670 -0.00003 -0.00126 -0.00067 -0.00192 0.14478 D25 -1.92523 -0.00008 -0.00269 -0.00025 -0.00294 -1.92817 D26 -0.00320 -0.00002 0.00061 -0.00048 0.00013 -0.00307 D27 -3.13022 -0.00001 0.00097 -0.00005 0.00092 -3.12929 D28 -0.00250 -0.00001 -0.00012 0.00011 -0.00001 -0.00252 D29 -3.13525 -0.00000 -0.00108 0.00057 -0.00051 -3.13576 D30 1.17278 0.00005 0.00407 -0.00034 0.00373 1.17651 D31 -1.31880 0.00009 0.00545 -0.00046 0.00500 -1.31381 D32 -2.62438 0.00004 0.00416 -0.00007 0.00409 -2.62029 D33 -3.00232 0.00002 0.00362 0.00052 0.00414 -2.99817 D34 0.78928 0.00006 0.00500 0.00041 0.00541 0.79469 D35 -0.51629 0.00001 0.00371 0.00080 0.00450 -0.51179 D36 -0.90475 0.00000 0.00478 -0.00039 0.00439 -0.90036 D37 2.88685 0.00004 0.00616 -0.00050 0.00566 2.89251 D38 1.58127 -0.00000 0.00487 -0.00011 0.00475 1.58602 D39 -0.02692 0.00003 0.00027 -0.00056 -0.00028 -0.02720 D40 -2.58792 0.00006 0.00107 -0.00007 0.00100 -2.58692 D41 2.45437 0.00003 -0.00170 -0.00012 -0.00182 2.45255 D42 -0.10664 0.00006 -0.00090 0.00037 -0.00053 -0.10717 D43 0.07575 0.00002 -0.00048 0.00038 -0.00010 0.07565 D44 2.67368 0.00002 0.00065 -0.00027 0.00037 2.67405 D45 -2.39969 0.00002 0.00030 -0.00029 0.00001 -2.39968 D46 0.19824 0.00001 0.00143 -0.00094 0.00049 0.19873 D47 -2.90870 0.00004 0.00765 0.00068 0.00832 -2.90038 D48 0.25141 0.00004 0.00900 -0.00003 0.00897 0.26038 D49 -0.27655 0.00001 0.00625 0.00033 0.00657 -0.26998 D50 2.88356 0.00001 0.00761 -0.00038 0.00723 2.89078 D51 2.27122 0.00006 0.00912 0.00073 0.00984 2.28106 D52 -0.85186 0.00007 0.01047 0.00002 0.01050 -0.84136 D53 0.07030 -0.00004 -0.01118 -0.00128 -0.01246 0.05783 D54 3.10413 -0.00004 -0.00939 -0.00067 -0.01007 3.09406 D55 -2.51372 -0.00003 -0.00929 -0.00104 -0.01033 -2.52405 D56 0.52011 -0.00003 -0.00750 -0.00042 -0.00794 0.51217 D57 1.22901 -0.00007 -0.01217 -0.00140 -0.01357 1.21545 D58 -2.02034 -0.00007 -0.01038 -0.00078 -0.01118 -2.03152 D59 -0.22234 0.00000 -0.00275 0.00017 -0.00257 -0.22492 D60 -2.56190 -0.00003 -0.00175 -0.00054 -0.00228 -2.56419 D61 2.27649 0.00005 0.00106 0.00032 0.00138 2.27787 D62 -0.06307 0.00001 0.00206 -0.00039 0.00167 -0.06140 D63 3.13333 -0.00002 -0.00109 -0.00011 -0.00118 3.13215 D64 -0.19996 -0.00001 -0.00174 -0.00037 -0.00210 -0.20207 D65 -0.02700 -0.00002 -0.00244 0.00061 -0.00183 -0.02883 D66 2.92289 -0.00001 -0.00310 0.00034 -0.00276 2.92013 D67 -2.84274 0.00005 -0.00160 0.00005 -0.00154 -2.84428 D68 0.47326 0.00000 -0.00380 0.00035 -0.00344 0.46982 D69 0.48682 0.00004 -0.00106 0.00037 -0.00067 0.48616 D70 -2.48036 -0.00001 -0.00325 0.00067 -0.00257 -2.48293 D71 -0.24865 -0.00011 -0.00058 -0.00058 -0.00115 -0.24980 D72 2.70682 -0.00007 0.00176 -0.00092 0.00086 2.70768 D73 2.76596 0.00007 0.00693 0.00118 0.00810 2.77406 D74 -0.26465 0.00008 0.00512 0.00054 0.00566 -0.25899 D75 -0.05835 -0.00000 0.00520 -0.00075 0.00444 -0.05390 D76 3.06684 -0.00002 0.00479 -0.00123 0.00356 3.07040 D77 1.27252 -0.00001 0.00492 -0.00029 0.00463 1.27715 D78 -1.88547 -0.00002 0.00451 -0.00077 0.00374 -1.88173 D79 -2.67790 0.00003 0.00388 0.00020 0.00408 -2.67382 D80 0.44728 0.00001 0.00347 -0.00027 0.00319 0.45048 D81 0.00701 0.00003 -0.00041 0.00030 -0.00011 0.00690 D82 3.13898 0.00003 0.00062 -0.00019 0.00043 3.13941 D83 -3.12253 0.00001 0.00062 -0.00013 0.00049 -3.12205 D84 0.00944 0.00000 0.00165 -0.00063 0.00102 0.01046 D85 -2.95570 0.00000 0.00132 -0.00007 0.00125 -2.95445 D86 0.18631 0.00000 0.00158 -0.00033 0.00125 0.18757 D87 0.19592 0.00000 0.00024 0.00044 0.00068 0.19661 D88 -2.94525 0.00000 0.00051 0.00019 0.00069 -2.94456 D89 -3.13242 -0.00000 0.00050 -0.00035 0.00015 -3.13226 D90 0.02142 -0.00000 0.00099 -0.00062 0.00036 0.02179 D91 0.00876 -0.00000 0.00024 -0.00009 0.00015 0.00891 D92 -3.12058 -0.00000 0.00072 -0.00037 0.00035 -3.12023 D93 3.13434 0.00000 -0.00051 0.00038 -0.00013 3.13421 D94 -0.00616 0.00000 -0.00101 0.00067 -0.00035 -0.00651 D95 -0.00685 0.00000 -0.00025 0.00013 -0.00012 -0.00697 D96 3.13583 0.00000 -0.00075 0.00041 -0.00034 3.13549 D97 -0.00471 0.00000 0.00004 -0.00005 -0.00001 -0.00473 D98 -3.14014 -0.00000 0.00007 -0.00006 0.00002 -3.14012 D99 3.12484 0.00000 -0.00045 0.00023 -0.00022 3.12461 D100 -0.01059 0.00000 -0.00041 0.00022 -0.00019 -0.01078 D101 -0.00136 0.00000 -0.00030 0.00015 -0.00015 -0.00150 D102 -3.13962 -0.00000 -0.00034 0.00012 -0.00022 -3.13984 D103 3.13408 0.00000 -0.00033 0.00016 -0.00018 3.13391 D104 -0.00418 -0.00000 -0.00037 0.00012 -0.00025 -0.00443 D105 0.00324 0.00000 0.00029 -0.00012 0.00017 0.00341 D106 -3.14002 -0.00000 0.00025 -0.00014 0.00011 -3.13991 D107 3.14150 0.00000 0.00033 -0.00008 0.00024 -3.14144 D108 -0.00175 0.00000 0.00029 -0.00011 0.00018 -0.00158 D109 0.00092 -0.00000 -0.00001 -0.00003 -0.00004 0.00088 D110 3.14141 -0.00000 0.00050 -0.00031 0.00018 -3.14159 D111 -3.13901 0.00000 0.00003 0.00000 0.00003 -3.13898 D112 0.00149 0.00000 0.00054 -0.00028 0.00025 0.00174 Item Value Threshold Converged? Maximum Force 0.000300 0.000002 NO RMS Force 0.000079 0.000001 NO Maximum Displacement 0.041164 0.000006 NO RMS Displacement 0.006266 0.000004 NO Predicted change in Energy=-7.177369D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.720422 5.244488 7.306295 2 9 0 -1.098562 8.021156 3.919095 3 9 0 3.919718 9.705146 4.017117 4 8 0 3.117623 5.632183 4.847830 5 1 0 3.280882 5.420197 3.906647 6 7 0 5.243462 7.469954 0.928320 7 7 0 4.349454 6.053971 2.433636 8 7 0 4.964603 7.084191 3.062348 9 7 0 2.062014 7.506776 8.468022 10 7 0 -0.532897 9.410068 15.373845 11 6 0 4.541441 6.334254 1.156983 12 6 0 5.487250 7.915312 2.149707 13 6 0 4.958929 7.161935 4.513341 14 6 0 3.559395 6.919494 5.048270 15 6 0 2.447444 8.026625 4.945408 16 6 0 1.085563 7.555772 4.613806 17 6 0 0.139474 8.435395 4.233658 18 6 0 0.382630 9.853750 4.392414 19 6 0 1.671263 10.260354 4.354633 20 6 0 2.684008 9.392986 4.462573 21 6 0 3.113683 7.541431 6.301542 22 6 0 2.332255 6.874609 7.362886 23 6 0 1.061804 5.467811 8.873405 24 6 0 1.341432 6.722251 9.340443 25 6 0 0.940316 7.283351 10.645227 26 6 0 0.405702 6.472715 11.654374 27 6 0 0.023217 7.014907 12.870552 28 6 0 0.177499 8.387613 13.096803 29 6 0 0.717188 9.207039 12.099488 30 6 0 1.094212 8.653885 10.885857 31 6 0 -0.215213 8.953966 14.355897 32 1 0 4.161665 5.696165 0.372332 33 1 0 6.021899 8.815193 2.414464 34 1 0 0.853832 6.502091 4.697169 35 1 0 -0.450358 10.486589 4.694041 36 1 0 3.756144 8.315990 6.707597 37 1 0 0.503879 4.675773 9.351168 38 1 0 0.294587 5.405003 11.500464 39 1 0 -0.388484 6.380049 13.646858 40 1 0 0.837447 10.269819 12.276964 41 1 0 1.512838 9.282326 10.108978 42 1 0 5.348957 8.133809 4.802737 43 1 0 5.606382 6.379608 4.917804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208616 0.000000 3 F 5.962639 5.294201 0.000000 4 O 2.854212 4.934163 4.233494 0.000000 5 H 3.744798 5.093592 4.333717 0.978477 0.000000 6 N 7.618600 7.033479 4.035969 4.822774 4.113837 7 N 5.595523 5.979740 4.002894 2.742927 1.926987 8 N 5.649806 6.194666 2.978720 2.950866 2.513291 9 N 2.565978 5.562963 5.300419 4.211199 5.161936 10 N 9.354939 11.552504 12.201973 11.764171 12.726375 11 C 6.852720 6.502656 4.464282 4.017774 3.159930 12 C 6.921900 6.820180 3.024546 4.255312 3.765700 13 C 4.686696 6.146917 2.791795 2.417112 2.493506 14 C 3.359485 4.917851 2.992151 1.375685 1.904931 15 C 3.720569 3.691545 2.418005 2.488376 2.926963 16 C 3.604799 2.338719 3.606700 2.807887 3.143275 17 C 4.703444 1.342861 3.993671 4.135769 4.366555 18 C 5.614773 2.403406 3.560045 5.050665 5.319043 19 C 5.820107 3.588263 2.340454 4.873928 5.120419 20 C 5.121063 4.060187 1.350132 3.805270 4.055658 21 C 2.868215 4.863044 3.248069 2.399693 3.203609 22 C 1.742078 4.994474 4.661132 2.913063 3.867919 23 C 1.714493 5.977620 7.050264 4.523126 5.440153 24 C 2.542671 6.085371 6.624426 4.952442 5.914639 25 C 3.989235 7.066982 7.659881 6.409122 7.372792 26 C 4.705616 8.030879 9.006921 7.374962 8.330770 27 C 6.080777 9.077417 10.040090 8.709268 9.669905 28 C 6.766818 9.273238 9.908622 9.180538 10.143742 29 C 6.299444 8.462984 8.707987 8.433756 9.382715 30 C 4.982910 7.331056 7.501215 7.048592 7.996726 31 C 8.197793 10.515573 11.160301 10.608741 11.571389 32 H 7.365020 6.756856 5.423552 4.596107 3.652851 33 H 7.428502 7.320886 2.789207 4.948499 4.611484 34 H 3.023257 2.593222 4.485721 2.429854 2.772363 35 H 6.246261 2.664407 4.490707 6.026558 6.341172 36 H 3.733193 5.606322 3.032358 3.327050 4.056699 37 H 2.446410 6.577752 8.087932 5.294000 6.157006 38 H 4.432813 8.140165 9.361266 7.230401 8.159917 39 H 6.777885 9.890744 11.061139 9.501316 10.452621 40 H 7.123282 8.868968 8.834270 9.049802 9.977545 41 H 4.919579 6.835540 6.563735 6.601406 7.517375 42 H 5.270887 6.508764 2.264734 3.352464 3.527549 43 H 4.700434 6.974839 3.836049 2.599512 2.711247 6 7 8 9 10 6 N 0.000000 7 N 2.251718 0.000000 8 N 2.186470 1.354637 0.000000 9 N 8.183524 6.614895 6.150196 0.000000 10 N 15.678124 14.231998 13.682294 7.618825 0.000000 11 C 1.354597 1.321082 2.090905 7.808562 15.405476 12 C 1.322710 2.199951 1.340461 7.198628 14.606653 13 C 3.609461 2.433972 1.453086 4.914318 12.375977 14 C 4.484760 2.865247 2.438365 3.779120 11.382764 15 C 4.925910 3.717258 3.281796 3.581565 10.933831 16 C 5.556824 4.202563 4.204327 3.976284 11.037947 17 C 6.156949 5.160930 5.145833 4.742187 11.202939 18 C 6.427294 5.831880 5.516702 4.993915 11.028458 19 C 5.682126 5.343838 4.754377 4.965365 11.269621 20 C 4.768627 4.247272 3.534442 4.470825 11.375615 21 C 5.780361 4.324393 3.758637 2.408494 9.954699 22 C 7.087538 5.388882 5.046564 1.301534 8.877676 23 C 9.198870 7.254161 7.184213 2.306976 7.767895 24 C 9.303155 7.562988 7.257606 1.376894 6.865815 25 C 10.628742 8.975736 8.586886 2.459340 5.390094 26 C 11.808753 10.037457 9.745789 3.737044 4.831509 27 C 13.041277 11.338824 10.982848 4.876566 3.508923 28 C 13.212798 11.685642 11.193996 5.074730 2.595188 29 C 12.177832 10.796476 10.208669 4.229303 3.510748 30 C 10.852212 9.423174 8.868549 2.845774 4.833357 31 C 14.570492 13.091466 12.564665 6.476666 1.159815 32 H 2.150752 2.100539 3.131695 8.557280 16.151700 33 H 2.150408 3.228279 2.129318 7.351068 14.534951 34 H 5.865989 4.188529 4.462054 4.085147 11.152164 35 H 7.463265 6.913446 6.600041 5.425332 10.734241 36 H 6.027265 4.871908 4.033056 2.573713 9.731225 37 H 10.060589 8.033687 8.077611 3.349972 7.730530 38 H 11.854350 9.953416 9.789307 4.091083 5.632793 39 H 13.952344 12.177469 11.882054 5.839076 3.490610 40 H 12.491754 11.269369 10.587294 4.862305 3.493950 41 H 10.074061 8.796564 8.148710 2.479296 5.649795 42 H 3.932294 3.307170 2.068424 4.963011 12.164431 43 H 4.151692 2.803034 2.085913 5.141702 12.498130 11 12 13 14 15 11 C 0.000000 12 C 2.092797 0.000000 13 C 3.482024 2.536428 0.000000 14 C 4.055741 3.620766 1.517769 0.000000 15 C 4.647699 4.131435 2.691083 1.572500 0.000000 16 C 5.038335 5.057263 3.894633 2.591033 1.478642 17 C 5.766978 5.762990 4.992702 3.828500 2.449573 18 C 6.336448 5.902916 5.310649 4.373996 2.812053 19 C 5.820408 4.992262 4.520414 3.899683 2.437421 20 C 4.871634 3.923141 3.186759 2.688402 1.468344 21 C 5.473779 4.797014 2.597424 1.468385 1.586943 22 C 6.609517 6.181771 3.886113 2.620178 2.680412 23 C 8.508923 8.413261 6.088333 4.793433 4.888424 24 C 8.795431 8.385576 6.048183 4.835391 4.716035 25 C 10.192922 9.656493 7.332395 6.190145 5.942376 26 C 11.283560 10.873910 8.497132 7.333894 7.182867 27 C 12.573198 12.066602 9.706999 8.584972 8.349153 28 C 12.877094 12.176018 9.901523 8.852766 8.469250 29 C 11.942203 11.109464 8.928854 7.939186 7.454396 30 C 10.578991 9.806355 7.600717 6.569829 6.124837 31 C 14.272350 13.512512 11.263171 10.247861 9.823799 32 H 1.080308 3.137013 4.464535 4.870694 5.411342 33 H 3.150884 1.079691 2.875492 4.073639 4.450196 34 H 5.114641 5.473146 4.161852 2.759995 2.219330 35 H 7.393965 6.952718 6.351878 5.378454 3.809444 36 H 5.945862 4.891997 2.755593 2.177677 2.213987 37 H 9.284241 9.337540 7.030863 5.734579 5.866547 38 H 11.219932 10.986449 8.582703 7.388062 7.380817 39 H 13.427704 13.002530 10.612601 9.476944 9.298868 40 H 12.363746 11.389719 9.323057 8.419483 7.834266 41 H 9.899584 9.000815 6.905269 5.948288 5.395621 42 H 4.145117 2.665602 1.086467 2.176552 2.906996 43 H 3.908955 3.167797 1.093079 2.121003 3.562628 16 17 18 19 20 16 C 0.000000 17 C 1.346602 0.000000 18 C 2.413262 1.447777 0.000000 19 C 2.779385 2.385684 1.351787 0.000000 20 C 2.439929 2.728376 2.348098 1.337771 0.000000 21 C 2.638547 3.731118 4.055889 3.641919 2.644746 22 C 3.094457 4.127519 4.636811 4.577092 3.857171 23 C 4.743873 5.584309 6.306902 6.615075 6.123233 24 C 4.806383 5.518951 5.933681 6.122521 5.720921 25 C 6.039317 6.563290 6.783483 6.997744 6.761378 26 C 7.155754 7.680497 8.010493 8.320702 8.089540 27 C 8.342359 8.753698 8.948017 9.261202 9.133956 28 C 8.571917 8.863355 8.829383 9.064437 9.046727 29 C 7.674491 7.924675 7.741392 7.874167 7.888309 30 C 6.367460 6.723914 6.641598 6.750602 6.658250 31 C 9.927503 10.141719 10.021877 10.261127 10.318725 32 H 5.559734 6.212185 6.908522 6.549248 5.707892 33 H 5.548933 6.169007 6.065661 4.978030 3.958550 34 H 1.082077 2.112538 3.398312 3.861356 3.429556 35 H 3.309861 2.183403 1.088730 2.160476 3.327731 36 H 3.477628 4.383485 4.370969 3.696448 2.711001 37 H 5.574526 6.360540 7.170452 7.583911 7.134663 38 H 7.257927 7.874885 8.385909 8.748290 8.434764 39 H 9.227739 9.649432 9.914936 10.278365 10.142440 40 H 8.133363 8.279315 7.908609 7.966095 8.077334 41 H 5.775851 6.092849 5.855168 5.839017 5.767648 42 H 4.306547 5.249145 5.271713 4.271818 2.967017 43 H 4.681195 5.880596 6.295497 5.555405 4.222316 21 22 23 24 25 21 C 0.000000 22 C 1.477069 0.000000 23 C 3.889035 2.423798 0.000000 24 C 3.612042 2.217132 1.367457 0.000000 25 C 4.863921 3.588639 2.539744 1.475869 0.000000 26 C 6.093286 4.721228 3.028876 2.508413 1.400471 27 C 7.278742 5.973753 4.410142 3.779551 2.421817 28 C 7.450689 6.309513 5.210022 4.270645 2.794907 29 C 6.491041 5.521238 4.950576 3.765127 2.421825 30 C 5.131448 4.136411 3.768565 2.486087 1.399982 31 C 8.828898 7.727582 6.621312 5.706004 4.230281 32 H 6.297524 7.321429 9.051493 9.456933 10.882492 33 H 5.018921 6.470411 8.804853 8.617213 9.793594 34 H 2.959928 3.070920 4.307428 4.673994 5.999770 35 H 4.894936 5.283187 6.703868 6.242579 6.900096 36 H 1.085162 2.129423 4.479098 3.911868 4.949764 37 H 4.931865 3.482973 1.080214 2.211263 2.943557 38 H 6.288117 4.840598 2.737519 2.738014 2.162541 39 H 8.219955 6.865517 5.071624 4.653485 3.404622 40 H 6.952051 6.157115 5.890147 4.632752 3.404723 41 H 4.482185 3.742935 4.034922 2.678433 2.147381 42 H 2.755681 4.152161 6.485181 6.216392 7.368453 43 H 3.078654 4.116232 6.093550 6.153612 7.442601 26 27 28 29 30 26 C 0.000000 27 C 1.385408 0.000000 28 C 2.408217 1.399755 0.000000 29 C 2.787773 2.425197 1.399057 0.000000 30 C 2.412917 2.787883 2.408224 1.386011 0.000000 31 C 3.720265 2.454190 1.435374 2.454547 3.720998 32 H 11.916156 13.231452 13.602559 12.716794 11.344231 33 H 11.063671 12.188313 12.184096 11.049578 9.801664 34 H 6.971685 8.231469 8.635188 7.882242 6.556513 35 H 8.080239 8.895626 8.683680 7.605330 6.639509 36 H 6.252498 7.321856 7.323509 6.253136 4.965673 37 H 2.922909 4.253075 5.283376 5.303880 4.304549 38 H 1.084455 2.131331 3.384962 3.872067 3.401819 39 H 2.146931 1.084064 2.157131 3.407161 3.871931 40 H 3.871953 3.407311 2.156470 1.084186 2.147638 41 H 3.392332 3.871233 3.392748 2.144961 1.083387 42 H 8.610455 9.731654 9.777521 8.709058 7.441619 43 H 8.511000 9.737635 10.020024 9.136475 7.819826 31 32 33 34 35 31 C 0.000000 32 H 15.010344 0.000000 33 H 13.472886 4.166427 0.000000 34 H 10.022254 5.504134 6.104925 0.000000 35 H 9.785483 7.930705 7.062588 4.192510 0.000000 36 H 8.641481 6.867570 4.879942 3.969316 5.143984 37 H 6.623243 9.748851 9.782699 5.011747 7.507661 38 H 4.583506 11.784498 11.268846 6.913840 8.526714 39 H 2.675408 14.049363 13.160153 9.036326 9.849895 40 H 2.676103 13.179112 11.236698 8.464593 7.694553 41 H 4.596771 10.708833 8.930587 6.119777 5.884379 42 H 11.085825 5.194252 2.573127 4.783284 6.259348 43 H 11.384019 4.818259 3.517305 4.759246 7.321302 36 37 38 39 40 36 H 0.000000 37 H 5.551295 0.000000 38 H 6.589977 2.279266 0.000000 39 H 8.311387 4.706785 2.454446 0.000000 40 H 6.584383 6.321780 4.956216 4.302305 0.000000 41 H 4.187555 4.776254 4.295812 4.955284 2.476179 42 H 2.489726 7.491397 8.823412 10.687020 8.987788 43 H 3.221228 6.970891 8.514484 10.589373 9.593421 41 42 43 41 H 0.000000 42 H 6.647638 0.000000 43 H 7.220191 1.776718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257407 0.0643655 0.0619623 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8219999954 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.7878525380 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-64300.chk" B after Tr= 0.003800 0.000538 -0.000496 Rot= 1.000000 -0.000026 0.000067 -0.000043 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2465. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2089 299. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 638. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2293 1527. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31404301 A.U. after 11 cycles NFock= 11 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 -0.000034883 -0.000128495 0.000138656 2 9 -0.000110520 -0.000103740 -0.000042425 3 9 -0.000073460 -0.000070363 0.000114100 4 8 -0.000123904 -0.000164782 -0.000562954 5 1 -0.000012357 0.000041615 0.000457794 6 7 0.000109582 0.000140337 -0.000411115 7 7 0.000055945 0.000015697 0.000015108 8 7 0.000107592 0.000079182 -0.000344214 9 7 0.000071949 0.000165001 0.000096519 10 7 -0.000069075 0.000154180 0.000215379 11 6 -0.000146177 -0.000264591 0.000166307 12 6 -0.000146242 0.000136665 0.000408284 13 6 0.000059793 0.000055270 0.000034457 14 6 0.000370025 0.000136035 0.000090393 15 6 -0.000228891 -0.000088902 0.000317266 16 6 0.000138052 0.000212189 0.000021273 17 6 0.000066709 -0.000014693 -0.000088439 18 6 -0.000231977 0.000099322 0.000156684 19 6 0.000187887 -0.000018187 -0.000240713 20 6 0.000050735 -0.000023735 -0.000031679 21 6 -0.000042439 0.000033555 -0.000221819 22 6 0.000022743 0.000041551 -0.000108179 23 6 -0.000107751 -0.000045702 -0.000021256 24 6 0.000030151 -0.000121327 0.000016659 25 6 -0.000006103 0.000051914 -0.000033179 26 6 -0.000009091 -0.000234797 -0.000029051 27 6 -0.000123447 -0.000089421 0.000269922 28 6 0.000022660 -0.000010535 -0.000093057 29 6 0.000031913 0.000333612 0.000056449 30 6 0.000021346 -0.000000316 -0.000020387 31 6 0.000095480 -0.000255980 -0.000302279 32 1 0.000004528 0.000014528 0.000064090 33 1 0.000013412 -0.000102538 0.000064333 34 1 0.000013389 0.000025912 0.000017678 35 1 0.000054025 -0.000047156 0.000022981 36 1 -0.000018536 -0.000046057 -0.000088033 37 1 0.000049568 0.000040811 -0.000067680 38 1 -0.000012730 0.000119234 0.000050627 39 1 0.000037211 -0.000001465 -0.000099714 40 1 0.000009466 -0.000073024 -0.000061395 41 1 -0.000042263 0.000015952 0.000073750 42 1 0.000049835 -0.000109327 0.000010291 43 1 -0.000134150 0.000102572 -0.000011432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562954 RMS 0.000144974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000451416 RMS 0.000076585 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= -7.59D-06 DEPred=-7.18D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.22D-02 DXNew= 5.0454D-01 1.2665D-01 Trust test= 1.06D+00 RLast= 4.22D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00239 0.00774 0.01027 0.01090 0.01118 Eigenvalues --- 0.01448 0.01523 0.01594 0.01620 0.01665 Eigenvalues --- 0.01787 0.01814 0.01838 0.01970 0.02071 Eigenvalues --- 0.02100 0.02105 0.02132 0.02153 0.02158 Eigenvalues --- 0.02187 0.02188 0.02213 0.02214 0.02217 Eigenvalues --- 0.02263 0.02383 0.02402 0.02445 0.02470 Eigenvalues --- 0.02524 0.02581 0.02647 0.02737 0.02874 Eigenvalues --- 0.03834 0.04636 0.05185 0.05672 0.06245 Eigenvalues --- 0.06581 0.09168 0.09252 0.10960 0.12410 Eigenvalues --- 0.12888 0.15804 0.15894 0.15993 0.15999 Eigenvalues --- 0.16000 0.16001 0.16005 0.16013 0.16264 Eigenvalues --- 0.16577 0.17701 0.17980 0.20512 0.20915 Eigenvalues --- 0.22038 0.22944 0.23056 0.23162 0.23315 Eigenvalues --- 0.23837 0.24208 0.24356 0.24620 0.24684 Eigenvalues --- 0.24902 0.25000 0.25052 0.25557 0.25960 Eigenvalues --- 0.28794 0.30139 0.30409 0.30964 0.31341 Eigenvalues --- 0.32945 0.33442 0.34152 0.34554 0.34972 Eigenvalues --- 0.35035 0.35142 0.35207 0.35314 0.35389 Eigenvalues --- 0.35420 0.35440 0.35553 0.35675 0.35735 Eigenvalues --- 0.35920 0.35957 0.36493 0.38252 0.40203 Eigenvalues --- 0.41919 0.42545 0.43101 0.45845 0.46405 Eigenvalues --- 0.46753 0.47938 0.48523 0.48619 0.49265 Eigenvalues --- 0.50280 0.51065 0.52155 0.53011 0.54238 Eigenvalues --- 0.55137 0.56692 0.57722 0.59602 0.61966 Eigenvalues --- 0.62548 0.68380 1.29530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.21309325D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32039 0.20910 -0.36834 -0.12202 -0.23044 RFO-DIIS coefs: 0.13283 0.04803 0.03640 -0.02596 Iteration 1 RMS(Cart)= 0.00367691 RMS(Int)= 0.00000622 Iteration 2 RMS(Cart)= 0.00000886 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29205 0.00013 0.00011 0.00021 0.00032 3.29237 R2 3.23992 -0.00010 0.00025 -0.00034 -0.00009 3.23983 R3 2.53764 0.00014 -0.00104 0.00067 -0.00038 2.53726 R4 2.55138 -0.00012 0.00137 -0.00074 0.00063 2.55201 R5 1.84905 -0.00045 0.00052 -0.00075 -0.00023 1.84882 R6 2.59967 0.00018 -0.00018 0.00026 0.00008 2.59975 R7 2.55982 0.00029 -0.00026 0.00047 0.00021 2.56002 R8 2.49956 0.00032 -0.00077 0.00069 -0.00008 2.49948 R9 2.55989 -0.00008 0.00082 -0.00059 0.00023 2.56012 R10 2.49648 -0.00012 -0.00004 -0.00009 -0.00013 2.49635 R11 2.53310 -0.00022 0.00069 -0.00057 0.00012 2.53322 R12 2.74593 0.00004 -0.00040 0.00026 -0.00014 2.74579 R13 2.45954 0.00017 -0.00041 0.00037 -0.00004 2.45950 R14 2.60195 0.00014 0.00030 -0.00004 0.00026 2.60221 R15 2.19173 0.00027 -0.00011 0.00019 0.00008 2.19181 R16 2.04149 -0.00006 0.00008 -0.00014 -0.00006 2.04143 R17 2.04032 -0.00006 0.00006 -0.00015 -0.00008 2.04024 R18 2.86817 -0.00002 0.00050 -0.00019 0.00031 2.86848 R19 2.05312 -0.00008 -0.00003 -0.00017 -0.00020 2.05292 R20 2.06562 -0.00016 0.00000 -0.00025 -0.00025 2.06537 R21 2.97159 0.00004 0.00018 0.00085 0.00104 2.97263 R22 2.77485 -0.00006 -0.00036 -0.00007 -0.00043 2.77442 R23 2.79423 -0.00016 -0.00061 -0.00028 -0.00089 2.79334 R24 2.77477 -0.00009 -0.00004 -0.00024 -0.00028 2.77449 R25 2.99889 -0.00010 0.00042 -0.00043 -0.00002 2.99887 R26 2.54471 -0.00000 0.00054 -0.00023 0.00031 2.54502 R27 2.04483 -0.00003 0.00003 -0.00006 -0.00003 2.04480 R28 2.73590 0.00006 -0.00055 0.00007 -0.00048 2.73542 R29 2.55451 0.00018 0.00023 0.00036 0.00059 2.55510 R30 2.05740 -0.00006 0.00026 -0.00021 0.00005 2.05745 R31 2.52802 -0.00000 -0.00031 0.00037 0.00005 2.52807 R32 2.79126 0.00008 0.00007 0.00009 0.00016 2.79142 R33 2.05066 -0.00008 0.00005 -0.00014 -0.00010 2.05056 R34 2.58412 0.00001 -0.00008 0.00008 -0.00000 2.58411 R35 2.04131 -0.00009 0.00013 -0.00022 -0.00009 2.04121 R36 2.78899 0.00004 -0.00018 0.00018 0.00000 2.78899 R37 2.64651 0.00012 -0.00006 0.00018 0.00012 2.64663 R38 2.64558 0.00009 0.00045 -0.00015 0.00030 2.64588 R39 2.61804 0.00003 -0.00039 0.00028 -0.00011 2.61793 R40 2.04932 -0.00012 0.00014 -0.00029 -0.00014 2.04918 R41 2.64515 0.00006 0.00027 -0.00009 0.00018 2.64534 R42 2.04858 -0.00009 0.00015 -0.00022 -0.00008 2.04851 R43 2.64383 0.00009 0.00011 0.00004 0.00015 2.64399 R44 2.71246 -0.00012 -0.00018 -0.00008 -0.00026 2.71221 R45 2.61918 -0.00002 -0.00045 0.00025 -0.00021 2.61897 R46 2.04882 -0.00008 0.00021 -0.00025 -0.00004 2.04878 R47 2.04730 -0.00006 -0.00004 -0.00007 -0.00011 2.04719 A1 1.55413 0.00005 0.00036 -0.00023 0.00013 1.55427 A2 1.86429 0.00006 -0.00028 0.00057 0.00029 1.86458 A3 1.79460 -0.00017 0.00140 -0.00109 0.00030 1.79490 A4 1.79380 0.00002 0.00063 -0.00044 0.00019 1.79400 A5 1.90986 0.00014 -0.00049 0.00044 -0.00005 1.90981 A6 2.09713 -0.00015 -0.00035 -0.00014 -0.00049 2.09664 A7 2.27603 0.00001 0.00087 -0.00032 0.00055 2.27658 A8 1.94972 -0.00008 0.00026 -0.00030 -0.00004 1.94968 A9 2.00019 0.00002 -0.00103 0.00074 -0.00029 1.99990 A10 2.15890 0.00003 0.00056 -0.00027 0.00029 2.15919 A11 2.12409 -0.00004 0.00047 -0.00047 -0.00000 2.12409 A12 1.92630 -0.00002 -0.00051 0.00035 -0.00016 1.92614 A13 2.21221 0.00009 0.00026 0.00013 0.00040 2.21261 A14 2.14467 -0.00008 0.00024 -0.00048 -0.00024 2.14443 A15 1.92516 -0.00012 -0.00057 0.00006 -0.00051 1.92465 A16 1.88855 0.00005 0.00033 0.00014 0.00047 1.88902 A17 1.90592 0.00006 0.00020 -0.00002 0.00018 1.90610 A18 1.96063 0.00006 0.00032 0.00019 0.00051 1.96114 A19 1.87700 -0.00001 -0.00077 0.00004 -0.00073 1.87627 A20 1.90607 -0.00004 0.00050 -0.00042 0.00007 1.90614 A21 1.97603 0.00002 -0.00086 0.00040 -0.00046 1.97557 A22 2.00669 -0.00006 -0.00050 -0.00009 -0.00059 2.00610 A23 2.00780 -0.00002 0.00043 -0.00005 0.00038 2.00818 A24 2.11358 0.00003 0.00079 -0.00033 0.00046 2.11404 A25 2.10953 0.00004 0.00052 0.00006 0.00059 2.11011 A26 2.02835 0.00011 -0.00105 0.00023 -0.00083 2.02753 A27 2.16850 -0.00010 -0.00077 -0.00015 -0.00092 2.16757 A28 1.95084 -0.00004 0.00096 -0.00036 0.00060 1.95144 A29 2.07254 0.00005 0.00002 0.00043 0.00044 2.07298 A30 2.09194 0.00002 0.00044 0.00019 0.00063 2.09256 A31 2.09717 0.00013 0.00011 0.00028 0.00039 2.09756 A32 2.08294 -0.00008 0.00016 -0.00022 -0.00007 2.08287 A33 2.10292 -0.00005 -0.00027 -0.00004 -0.00032 2.10260 A34 2.10873 -0.00005 0.00059 -0.00053 0.00006 2.10878 A35 2.07457 0.00010 0.00005 0.00024 0.00029 2.07486 A36 2.08402 -0.00005 -0.00064 0.00018 -0.00046 2.08356 A37 2.03949 -0.00009 0.00111 -0.00030 0.00081 2.04030 A38 2.06159 0.00005 -0.00065 0.00025 -0.00041 2.06119 A39 2.16791 0.00004 -0.00020 -0.00005 -0.00024 2.16767 A40 2.12280 -0.00001 -0.00075 -0.00029 -0.00104 2.12176 A41 2.06133 -0.00012 -0.00075 -0.00006 -0.00080 2.06053 A42 2.11338 0.00006 -0.00004 -0.00031 -0.00035 2.11303 A43 2.10354 0.00006 0.00084 0.00042 0.00125 2.10480 A44 2.19279 0.00006 -0.00038 0.00025 -0.00013 2.19266 A45 2.02860 -0.00011 0.00008 -0.00036 -0.00028 2.02833 A46 2.12935 -0.00003 -0.00036 0.00007 -0.00029 2.12906 A47 1.92846 -0.00003 0.00037 -0.00051 -0.00014 1.92832 A48 1.94612 0.00004 0.00020 0.00011 0.00031 1.94643 A49 1.99232 -0.00004 -0.00034 0.00022 -0.00012 1.99220 A50 2.19555 -0.00001 -0.00021 -0.00002 -0.00023 2.19532 A51 2.09519 0.00006 0.00054 -0.00019 0.00035 2.09555 A52 1.93170 0.00002 -0.00045 0.00034 -0.00011 1.93159 A53 2.10269 -0.00005 0.00102 -0.00072 0.00030 2.10300 A54 2.24873 0.00003 -0.00057 0.00038 -0.00019 2.24854 A55 1.99687 0.00005 0.00016 -0.00003 0.00014 1.99701 A56 2.07805 0.00003 0.00005 0.00003 0.00008 2.07813 A57 2.20823 -0.00007 -0.00021 -0.00001 -0.00022 2.20801 A58 2.11851 -0.00006 -0.00018 -0.00001 -0.00019 2.11832 A59 2.08779 0.00003 -0.00000 0.00005 0.00005 2.08784 A60 2.07689 0.00003 0.00018 -0.00004 0.00013 2.07703 A61 2.10763 -0.00002 -0.00007 -0.00000 -0.00007 2.10756 A62 2.10220 0.00005 -0.00013 0.00023 0.00009 2.10229 A63 2.07329 -0.00003 0.00020 -0.00022 -0.00002 2.07327 A64 2.08893 -0.00008 0.00009 -0.00022 -0.00013 2.08879 A65 2.09936 -0.00002 0.00014 -0.00019 -0.00006 2.09930 A66 2.09488 0.00010 -0.00022 0.00042 0.00019 2.09507 A67 2.09633 0.00016 -0.00017 0.00044 0.00027 2.09660 A68 2.09275 -0.00009 -0.00002 -0.00016 -0.00017 2.09257 A69 2.09410 -0.00006 0.00019 -0.00028 -0.00009 2.09401 A70 2.08906 -0.00012 0.00026 -0.00043 -0.00017 2.08889 A71 2.09466 0.00011 -0.00034 0.00049 0.00016 2.09482 A72 2.09946 0.00000 0.00008 -0.00006 0.00002 2.09948 A73 2.10750 0.00003 -0.00029 0.00026 -0.00002 2.10747 A74 2.07955 0.00005 -0.00011 0.00019 0.00009 2.07964 A75 2.09613 -0.00008 0.00039 -0.00046 -0.00006 2.09607 A76 3.14016 0.00012 -0.00004 0.00055 0.00051 3.14067 A77 3.14172 -0.00002 0.00001 -0.00071 -0.00071 3.14101 D1 0.00589 0.00004 0.00019 0.00021 0.00039 0.00628 D2 3.13108 0.00003 -0.00059 0.00067 0.00008 3.13116 D3 -0.00694 -0.00004 -0.00025 -0.00017 -0.00042 -0.00736 D4 3.12323 -0.00001 -0.00024 -0.00014 -0.00038 3.12285 D5 -0.86247 0.00007 0.00044 0.00158 0.00202 -0.86045 D6 1.66943 0.00007 -0.00010 0.00144 0.00134 1.67077 D7 2.89451 0.00000 0.00011 0.00098 0.00108 2.89559 D8 -0.00751 -0.00001 -0.00001 -0.00037 -0.00038 -0.00789 D9 3.13468 -0.00001 0.00023 -0.00023 -0.00000 3.13468 D10 0.00611 0.00001 -0.00018 0.00028 0.00009 0.00621 D11 -3.13087 -0.00004 0.00089 -0.00112 -0.00023 -3.13110 D12 -0.00151 0.00001 -0.00030 -0.00010 -0.00040 -0.00191 D13 3.12240 0.00000 0.00115 -0.00087 0.00028 3.12267 D14 0.00570 -0.00000 0.00019 0.00030 0.00049 0.00619 D15 -3.13648 -0.00000 -0.00005 0.00017 0.00012 -3.13636 D16 -0.00309 -0.00001 0.00032 -0.00012 0.00020 -0.00289 D17 3.13410 0.00003 -0.00070 0.00121 0.00051 3.13461 D18 -3.12460 -0.00000 -0.00131 0.00075 -0.00056 -3.12516 D19 0.01259 0.00004 -0.00233 0.00208 -0.00025 0.01234 D20 -0.82384 -0.00000 -0.00384 0.00043 -0.00341 -0.82725 D21 -2.97491 -0.00003 -0.00409 0.00006 -0.00403 -2.97894 D22 1.23533 -0.00005 -0.00499 0.00050 -0.00449 1.23084 D23 2.29584 -0.00001 -0.00206 -0.00052 -0.00258 2.29327 D24 0.14478 -0.00004 -0.00231 -0.00089 -0.00320 0.14158 D25 -1.92817 -0.00006 -0.00321 -0.00044 -0.00366 -1.93183 D26 -0.00307 -0.00003 -0.00006 -0.00019 -0.00025 -0.00332 D27 -3.12929 -0.00002 0.00067 -0.00062 0.00005 -3.12925 D28 -0.00252 -0.00000 -0.00014 0.00005 -0.00009 -0.00260 D29 -3.13576 0.00001 -0.00072 0.00075 0.00003 -3.13572 D30 1.17651 -0.00003 0.00189 -0.00050 0.00138 1.17790 D31 -1.31381 0.00000 0.00300 -0.00046 0.00254 -1.31127 D32 -2.62029 0.00002 0.00216 0.00011 0.00227 -2.61802 D33 -2.99817 -0.00002 0.00213 -0.00015 0.00197 -2.99620 D34 0.79469 0.00002 0.00324 -0.00011 0.00313 0.79782 D35 -0.51179 0.00003 0.00240 0.00046 0.00286 -0.50893 D36 -0.90036 -0.00003 0.00243 -0.00054 0.00189 -0.89847 D37 2.89251 0.00000 0.00354 -0.00050 0.00305 2.89555 D38 1.58602 0.00002 0.00270 0.00008 0.00277 1.58880 D39 -0.02720 -0.00001 0.00023 -0.00052 -0.00029 -0.02748 D40 -2.58692 0.00006 0.00164 0.00014 0.00177 -2.58515 D41 2.45255 -0.00002 -0.00102 -0.00040 -0.00141 2.45115 D42 -0.10717 0.00005 0.00039 0.00026 0.00065 -0.10652 D43 0.07565 0.00004 0.00038 0.00048 0.00086 0.07650 D44 2.67405 0.00003 0.00027 0.00048 0.00074 2.67479 D45 -2.39968 -0.00002 0.00055 -0.00030 0.00025 -2.39943 D46 0.19873 -0.00003 0.00044 -0.00030 0.00014 0.19886 D47 -2.90038 0.00007 0.00509 0.00064 0.00573 -2.89466 D48 0.26038 0.00005 0.00572 -0.00012 0.00560 0.26598 D49 -0.26998 -0.00002 0.00339 0.00010 0.00349 -0.26649 D50 2.89078 -0.00003 0.00402 -0.00066 0.00336 2.89415 D51 2.28106 0.00003 0.00575 0.00055 0.00631 2.28737 D52 -0.84136 0.00001 0.00639 -0.00021 0.00618 -0.83518 D53 0.05783 -0.00003 -0.00722 -0.00078 -0.00800 0.04983 D54 3.09406 -0.00003 -0.00659 -0.00033 -0.00692 3.08713 D55 -2.52405 -0.00001 -0.00533 -0.00031 -0.00563 -2.52969 D56 0.51217 -0.00000 -0.00469 0.00014 -0.00456 0.50761 D57 1.21545 -0.00006 -0.00756 -0.00085 -0.00842 1.20703 D58 -2.03152 -0.00006 -0.00693 -0.00041 -0.00734 -2.03886 D59 -0.22492 0.00001 -0.00112 -0.00047 -0.00159 -0.22651 D60 -2.56419 0.00000 -0.00151 -0.00009 -0.00160 -2.56579 D61 2.27787 0.00004 0.00161 -0.00016 0.00145 2.27931 D62 -0.06140 0.00003 0.00121 0.00022 0.00144 -0.05997 D63 3.13215 -0.00001 -0.00127 0.00042 -0.00084 3.13131 D64 -0.20207 -0.00001 -0.00126 -0.00023 -0.00148 -0.20355 D65 -0.02883 0.00000 -0.00190 0.00119 -0.00071 -0.02954 D66 2.92013 0.00001 -0.00189 0.00054 -0.00135 2.91878 D67 -2.84428 0.00001 0.00051 -0.00060 -0.00008 -2.84436 D68 0.46982 0.00000 -0.00098 -0.00005 -0.00103 0.46879 D69 0.48616 0.00002 0.00044 0.00012 0.00057 0.48673 D70 -2.48293 0.00001 -0.00105 0.00067 -0.00037 -2.48330 D71 -0.24980 -0.00008 -0.00199 0.00008 -0.00191 -0.25171 D72 2.70768 -0.00006 -0.00045 -0.00048 -0.00091 2.70677 D73 2.77406 0.00005 0.00483 0.00025 0.00507 2.77913 D74 -0.25899 0.00006 0.00422 -0.00022 0.00399 -0.25500 D75 -0.05390 -0.00004 0.00195 -0.00062 0.00133 -0.05257 D76 3.07040 -0.00005 0.00113 -0.00013 0.00100 3.07140 D77 1.27715 0.00003 0.00163 0.00013 0.00176 1.27891 D78 -1.88173 0.00002 0.00080 0.00063 0.00143 -1.88030 D79 -2.67382 0.00001 0.00208 -0.00050 0.00159 -2.67223 D80 0.45048 -0.00000 0.00126 -0.00001 0.00125 0.45173 D81 0.00690 0.00003 0.00028 0.00011 0.00038 0.00729 D82 3.13941 0.00002 0.00090 -0.00065 0.00025 3.13966 D83 -3.12205 0.00000 0.00025 0.00009 0.00033 -3.12171 D84 0.01046 -0.00001 0.00087 -0.00067 0.00020 0.01066 D85 -2.95445 -0.00001 0.00073 -0.00016 0.00058 -2.95387 D86 0.18757 -0.00001 0.00085 -0.00029 0.00056 0.18813 D87 0.19661 0.00001 0.00008 0.00063 0.00072 0.19732 D88 -2.94456 0.00001 0.00020 0.00050 0.00070 -2.94386 D89 -3.13226 -0.00000 0.00020 -0.00019 0.00001 -3.13225 D90 0.02179 -0.00001 0.00037 -0.00037 -0.00000 0.02178 D91 0.00891 -0.00000 0.00009 -0.00006 0.00003 0.00894 D92 -3.12023 -0.00001 0.00025 -0.00024 0.00001 -3.12022 D93 3.13421 0.00000 -0.00018 0.00019 0.00001 3.13422 D94 -0.00651 0.00001 -0.00044 0.00048 0.00003 -0.00648 D95 -0.00697 0.00000 -0.00006 0.00006 -0.00000 -0.00697 D96 3.13549 0.00001 -0.00033 0.00035 0.00002 3.13551 D97 -0.00473 -0.00000 0.00001 -0.00005 -0.00004 -0.00476 D98 -3.14012 -0.00000 0.00000 -0.00002 -0.00001 -3.14013 D99 3.12461 0.00000 -0.00015 0.00013 -0.00002 3.12459 D100 -0.01078 0.00000 -0.00016 0.00017 0.00000 -0.01077 D101 -0.00150 0.00000 -0.00014 0.00016 0.00002 -0.00148 D102 -3.13984 0.00000 -0.00022 0.00021 -0.00001 -3.13984 D103 3.13391 0.00000 -0.00012 0.00012 -0.00000 3.13390 D104 -0.00443 0.00000 -0.00021 0.00018 -0.00003 -0.00446 D105 0.00341 -0.00000 0.00016 -0.00016 0.00000 0.00341 D106 -3.13991 -0.00000 0.00009 -0.00011 -0.00002 -3.13993 D107 -3.14144 -0.00000 0.00024 -0.00021 0.00003 -3.14141 D108 -0.00158 -0.00000 0.00017 -0.00016 0.00001 -0.00157 D109 0.00088 0.00000 -0.00006 0.00005 -0.00001 0.00087 D110 -3.14159 -0.00000 0.00021 -0.00024 -0.00003 3.14156 D111 -3.13898 -0.00000 0.00001 -0.00000 0.00001 -3.13897 D112 0.00174 -0.00001 0.00028 -0.00029 -0.00001 0.00172 Item Value Threshold Converged? Maximum Force 0.000451 0.000002 NO RMS Force 0.000077 0.000001 NO Maximum Displacement 0.026809 0.000006 NO RMS Displacement 0.003676 0.000004 NO Predicted change in Energy=-3.388240D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.722535 5.244160 7.308260 2 9 0 -1.095343 8.019928 3.913024 3 9 0 3.924928 9.704407 4.024830 4 8 0 3.116551 5.632445 4.848292 5 1 0 3.280452 5.420202 3.907404 6 7 0 5.237342 7.473358 0.928377 7 7 0 4.347538 6.054653 2.433363 8 7 0 4.962528 7.084961 3.062346 9 7 0 2.062899 7.507008 8.469332 10 7 0 -0.535230 9.409592 15.374018 11 6 0 4.536670 6.336633 1.156729 12 6 0 5.482830 7.917699 2.149747 13 6 0 4.959341 7.160020 4.513412 14 6 0 3.559793 6.919177 5.049491 15 6 0 2.448032 8.027337 4.947273 16 6 0 1.086790 7.556422 4.615235 17 6 0 0.141890 8.434893 4.228931 18 6 0 0.385422 9.853410 4.383275 19 6 0 1.674343 10.260298 4.347272 20 6 0 2.686114 9.392757 4.462982 21 6 0 3.115018 7.541311 6.302733 22 6 0 2.333570 6.874778 7.364364 23 6 0 1.063123 5.467634 8.874963 24 6 0 1.342368 6.722237 9.341790 25 6 0 0.940687 7.283256 10.646437 26 6 0 0.406809 6.472102 11.655645 27 6 0 0.023735 7.014046 12.871683 28 6 0 0.176764 8.387042 13.097626 29 6 0 0.715723 9.207067 12.100296 30 6 0 1.093290 8.654132 10.886859 31 6 0 -0.216566 8.953061 14.356522 32 1 0 4.156135 5.699011 0.372109 33 1 0 6.017204 8.817577 2.414890 34 1 0 0.853943 6.503361 4.702999 35 1 0 -0.448420 10.487552 4.679855 36 1 0 3.758315 8.315348 6.708323 37 1 0 0.505118 4.675794 9.352848 38 1 0 0.296746 5.404335 11.501894 39 1 0 -0.387367 6.378855 13.647978 40 1 0 0.834938 10.269968 12.277622 41 1 0 1.511291 9.282879 10.109972 42 1 0 5.352207 8.130138 4.804451 43 1 0 5.604944 6.375154 4.915546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.212768 0.000000 3 F 5.960306 5.296516 0.000000 4 O 2.854030 4.931009 4.232309 0.000000 5 H 3.744853 5.089812 4.333999 0.978356 0.000000 6 N 7.617486 7.022090 4.035843 4.822079 4.113327 7 N 5.595727 5.972994 4.004007 2.743259 1.927173 8 N 5.649238 6.188345 2.977329 2.950769 2.512951 9 N 2.566011 5.567542 5.296160 4.211425 5.162207 10 N 9.354398 11.558515 12.197704 11.764066 12.726268 11 C 6.852312 6.492319 4.465661 4.017493 3.159769 12 C 6.920830 6.811164 3.022469 4.254857 3.765278 13 C 4.686001 6.144844 2.789736 2.416921 2.492564 14 C 3.359053 4.916656 2.990111 1.375727 1.905077 15 C 3.721112 3.691237 2.417579 2.488418 2.927695 16 C 3.605983 2.338726 3.607969 2.806409 3.142708 17 C 4.707598 1.342661 3.995584 4.133513 4.363750 18 C 5.620373 2.403218 3.560728 5.048945 5.316106 19 C 5.825068 3.588731 2.340538 4.873194 5.118555 20 C 5.122007 4.060361 1.350467 3.804430 4.055009 21 C 2.868274 4.864866 3.244037 2.399828 3.203760 22 C 1.742247 4.998056 4.657435 2.913258 3.868197 23 C 1.714446 5.982810 7.047266 4.523031 5.440170 24 C 2.542534 6.090807 6.620651 4.952464 5.914729 25 C 3.989063 7.072974 7.655935 6.409217 7.372927 26 C 4.705181 8.037438 9.003016 7.374808 8.330640 27 C 6.080303 9.084145 10.036142 8.709141 9.669790 28 C 6.766378 9.279544 9.904535 9.180505 10.143727 29 C 6.299358 8.468806 8.703993 8.434066 9.383052 30 C 4.982994 7.336668 7.497245 7.049005 7.997173 31 C 8.197198 10.521865 11.156180 10.608610 11.571271 32 H 7.364747 6.745573 5.425774 4.595800 3.652789 33 H 7.426881 7.312248 2.784958 4.947757 4.610809 34 H 3.021163 2.593020 4.487488 2.428785 2.773833 35 H 6.254176 2.663776 4.490940 6.025733 6.338706 36 H 3.733164 5.608829 3.026282 3.327093 4.056522 37 H 2.446525 6.583038 8.085160 5.293939 6.157068 38 H 4.432278 8.146790 9.357393 7.230059 8.159597 39 H 6.777259 9.897660 11.057132 9.501003 10.452306 40 H 7.123281 8.874410 8.830428 9.050267 9.978042 41 H 4.919904 6.840449 6.559899 6.602106 7.518115 42 H 5.269956 6.509814 2.263462 3.352395 3.527125 43 H 4.698651 6.971669 3.834026 2.597738 2.707682 6 7 8 9 10 6 N 0.000000 7 N 2.251545 0.000000 8 N 2.186366 1.354757 0.000000 9 N 8.181945 6.615273 6.149917 0.000000 10 N 15.676355 14.232273 13.682343 7.618712 0.000000 11 C 1.354706 1.321014 2.091106 7.807912 15.404497 12 C 1.322667 2.200061 1.340524 7.197344 14.605619 13 C 3.609424 2.433669 1.453010 4.915189 12.377546 14 C 4.483845 2.865671 2.438010 3.779094 11.382760 15 C 4.923278 3.717438 3.280810 3.581057 10.932862 16 C 5.552198 4.200994 4.201795 3.976091 11.037056 17 C 6.146693 5.155296 5.140212 4.746814 11.208099 18 C 6.414210 5.825038 5.509906 5.001539 11.038161 19 C 5.670172 5.338209 4.748259 4.972219 11.278077 20 C 4.763012 4.245306 3.531255 4.471610 11.376645 21 C 5.778631 4.324498 3.757879 2.408793 9.955048 22 C 7.086051 5.389197 5.046083 1.301511 8.877491 23 C 9.197568 7.254391 7.183845 2.307191 7.767333 24 C 9.301641 7.563272 7.257310 1.377030 6.865495 25 C 10.627233 8.976118 8.586790 2.459514 5.389773 26 C 11.807237 10.037634 9.745510 3.737145 4.831416 27 C 13.039755 11.339058 10.982704 4.876668 3.508954 28 C 13.211165 11.685970 11.194007 5.074748 2.595092 29 C 12.176311 10.797101 10.208978 4.229537 3.510435 30 C 10.850749 9.423854 8.868839 2.846133 4.832948 31 C 14.568792 13.091736 12.564682 6.476576 1.159855 32 H 2.150988 2.100449 3.131853 8.556607 16.150374 33 H 2.150542 3.228293 2.129202 7.349176 14.533542 34 H 5.865394 4.190202 4.462115 4.080949 11.146597 35 H 7.448949 6.906412 6.593354 5.436038 10.748705 36 H 6.025300 4.871674 4.032014 2.574685 9.732736 37 H 10.059424 8.033973 8.077314 3.350082 7.729531 38 H 11.852830 9.953395 9.788768 4.091082 5.632727 39 H 13.950754 12.177521 11.881733 5.839084 3.490909 40 H 12.490298 11.270167 10.587850 4.862603 3.493605 41 H 10.072711 8.797503 8.149289 2.479856 5.649290 42 H 3.933002 3.307424 2.068617 4.963788 12.166127 43 H 4.151951 2.800897 2.085876 5.143595 12.501567 11 12 13 14 15 11 C 0.000000 12 C 2.093102 0.000000 13 C 3.481944 2.536736 0.000000 14 C 4.055520 3.619894 1.517933 0.000000 15 C 4.646408 4.128943 2.692053 1.573048 0.000000 16 C 5.034959 5.053150 3.894118 2.590445 1.478171 17 C 5.758056 5.754662 4.991399 3.827894 2.449573 18 C 6.325439 5.892299 5.309615 4.373808 2.811938 19 C 5.810993 4.982115 4.520016 3.900145 2.438179 20 C 4.867829 3.917713 3.186725 2.688105 1.468195 21 C 5.472998 4.795362 2.597803 1.468160 1.586935 22 C 6.608932 6.180433 3.886382 2.619968 2.680265 23 C 8.508339 8.412203 6.088334 4.793180 4.888435 24 C 8.794742 8.384393 6.048751 4.835245 4.715671 25 C 10.192240 9.655430 7.333401 6.190160 5.941904 26 C 11.282790 10.872803 8.497663 7.333652 7.182451 27 C 12.572414 12.065579 9.707842 8.584835 8.348667 28 C 12.876256 12.175002 9.902896 8.852796 8.468547 29 C 11.941553 11.108609 8.930818 7.939586 7.453750 30 C 10.578426 9.805484 7.602601 6.570280 6.124286 31 C 14.271422 13.511493 11.264627 10.247849 9.822984 32 H 1.080276 3.137307 4.464312 4.870557 5.410253 33 H 3.151196 1.079647 2.875824 4.072335 4.447070 34 H 5.115301 5.472298 4.161903 2.759453 2.218849 35 H 7.381982 6.941565 6.351697 5.379192 3.809673 36 H 5.944859 4.890061 2.755881 2.177253 2.213840 37 H 9.283758 9.336607 7.030762 5.734343 5.866587 38 H 11.219116 10.985222 8.582604 7.387538 7.380462 39 H 13.426810 13.001406 10.613096 9.476603 9.298346 40 H 12.363179 11.389026 9.325526 8.420126 7.833612 41 H 9.899184 9.000112 6.907754 5.949111 5.395121 42 H 4.145797 2.666392 1.086359 2.176974 2.909501 43 H 3.907864 3.169228 1.092946 2.120505 3.563258 16 17 18 19 20 16 C 0.000000 17 C 1.346766 0.000000 18 C 2.412856 1.447522 0.000000 19 C 2.779923 2.386319 1.352099 0.000000 20 C 2.439907 2.728619 2.347709 1.337796 0.000000 21 C 2.638482 3.733448 4.059657 3.645856 2.645089 22 C 3.094643 4.131387 4.642674 4.582485 3.857788 23 C 4.744353 5.589178 6.314235 6.621420 6.124236 24 C 4.806403 5.524098 5.941957 6.129706 5.721897 25 C 6.039153 6.568769 6.792732 7.005748 6.762517 26 C 7.155802 7.686274 8.020041 8.328828 8.090727 27 C 8.342253 8.759562 8.958005 9.269748 9.135249 28 C 8.571408 8.868893 8.839326 9.073066 9.047949 29 C 7.673882 7.929938 7.751082 7.882742 7.889581 30 C 6.366968 6.729133 6.651011 6.758963 6.659493 31 C 9.926834 10.147172 10.031883 10.269834 10.319933 32 H 5.556525 6.202764 6.896865 6.539615 5.704381 33 H 5.544457 6.160885 6.055118 4.967493 3.952425 34 H 1.082061 2.112481 3.397729 3.861887 3.429733 35 H 3.309467 2.182935 1.088756 2.160643 3.327299 36 H 3.477648 4.386366 4.375830 3.701396 2.711454 37 H 5.575064 6.365319 7.177652 7.590096 7.135634 38 H 7.258217 7.880625 8.395050 8.755956 8.435809 39 H 9.227690 9.655354 9.924941 10.286855 10.143670 40 H 8.132585 8.284277 7.918099 7.974656 8.078672 41 H 5.775205 6.097621 5.864141 5.847276 5.768950 42 H 4.307985 5.250857 5.274088 4.274726 2.969656 43 H 4.679668 5.878683 6.294838 5.555800 4.222595 21 22 23 24 25 21 C 0.000000 22 C 1.477155 0.000000 23 C 3.889316 2.424046 0.000000 24 C 3.612345 2.217197 1.367455 0.000000 25 C 4.864368 3.588730 2.539605 1.475871 0.000000 26 C 6.093543 4.721191 3.028514 2.508339 1.400534 27 C 7.279089 5.973717 4.409703 3.779429 2.421774 28 C 7.451118 6.309441 5.209554 4.270423 2.794682 29 C 6.491771 5.521418 4.950436 3.765159 2.421851 30 C 5.132247 4.136710 3.768608 2.486262 1.400140 31 C 8.829270 7.727401 6.620672 5.705645 4.229919 32 H 6.296848 7.320915 9.050900 9.456186 10.881671 33 H 5.016658 6.468455 8.803271 8.615479 9.792014 34 H 2.957862 3.067591 4.303693 4.669566 5.995016 35 H 4.900220 5.291332 6.714407 6.254451 6.913554 36 H 1.085111 2.129678 4.479716 3.912793 4.951059 37 H 4.932136 3.483222 1.080164 2.211117 2.943120 38 H 6.288131 4.840455 2.737171 2.737926 2.162593 39 H 8.220136 6.865365 5.071086 4.653294 3.404543 40 H 6.952958 6.157379 5.890039 4.632817 3.404760 41 H 4.483310 3.743455 4.035120 2.678717 2.147527 42 H 2.756189 4.152258 6.484923 6.216787 7.369364 43 H 3.079601 4.116821 6.093333 6.154807 7.444666 26 27 28 29 30 26 C 0.000000 27 C 1.385351 0.000000 28 C 2.408157 1.399851 0.000000 29 C 2.788042 2.425536 1.399138 0.000000 30 C 2.413202 2.788074 2.408080 1.385902 0.000000 31 C 3.720012 2.454032 1.435237 2.454432 3.720705 32 H 11.915255 13.230472 13.601459 12.715867 11.343444 33 H 11.062067 12.186833 12.182649 11.048280 9.800300 34 H 6.967079 8.226630 8.629982 7.877127 6.551582 35 H 8.094251 8.910343 8.698383 7.619568 6.653210 36 H 6.253490 7.323078 7.325014 6.255070 4.967624 37 H 2.922202 4.252217 5.282475 5.303325 4.304220 38 H 1.084380 2.131203 3.384863 3.872260 3.402048 39 H 2.146812 1.084024 2.157300 3.407479 3.872081 40 H 3.872200 3.407636 2.156621 1.084166 2.147532 41 H 3.392558 3.871365 3.392575 2.144776 1.083328 42 H 8.610743 9.732343 9.778955 8.711263 7.443697 43 H 8.512281 9.739516 10.022936 9.140287 7.823384 31 32 33 34 35 31 C 0.000000 32 H 15.009103 0.000000 33 H 13.471481 4.166772 0.000000 34 H 10.016862 5.505275 6.103302 0.000000 35 H 9.800322 7.917621 7.051466 4.191713 0.000000 36 H 8.642991 6.866665 4.877333 3.967366 5.150706 37 H 6.622129 9.748362 9.781243 5.008271 7.518153 38 H 4.583214 11.783625 11.267098 6.909652 8.540174 39 H 2.675396 14.048285 13.158577 9.031556 9.864702 40 H 2.676141 13.178210 11.235603 8.459468 7.708464 41 H 4.596461 10.708188 8.929392 6.114996 5.897277 42 H 11.087402 5.194865 2.573868 4.784461 6.262603 43 H 11.387168 4.816538 3.519755 4.757480 7.321925 36 37 38 39 40 36 H 0.000000 37 H 5.551860 0.000000 38 H 6.590506 2.278725 0.000000 39 H 8.312370 4.705857 2.454257 0.000000 40 H 6.586634 6.321223 4.956389 4.302635 0.000000 41 H 4.190041 4.776070 4.296006 4.955375 2.475985 42 H 2.489884 7.490973 8.822892 10.687266 8.990710 43 H 3.223111 6.970343 8.514659 10.590711 9.598056 41 42 43 41 H 0.000000 42 H 6.650564 0.000000 43 H 7.224605 1.776566 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258473 0.0643597 0.0619575 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8705184494 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8363697331 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.001940 0.000203 -0.000303 Rot= 1.000000 -0.000012 0.000033 -0.000022 Ang= -0.00 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2279. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3333 361. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3249 240. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31404727 A.U. after 11 cycles NFock= 11 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 -0.000044580 -0.000109218 0.000074696 2 9 -0.000224897 -0.000152305 -0.000047998 3 9 -0.000206301 -0.000078159 0.000138349 4 8 -0.000070419 -0.000108208 -0.000365053 5 1 -0.000012056 0.000051449 0.000340668 6 7 0.000072025 0.000158293 -0.000527682 7 7 -0.000000271 0.000049750 0.000125094 8 7 0.000174072 -0.000070612 -0.000437518 9 7 0.000020416 0.000120370 0.000144746 10 7 -0.000027512 0.000097143 0.000154783 11 6 -0.000002564 -0.000126695 0.000263529 12 6 -0.000196325 0.000001899 0.000462289 13 6 -0.000139629 0.000080482 0.000016010 14 6 0.000383209 0.000004575 0.000008982 15 6 -0.000157975 0.000011925 0.000325356 16 6 -0.000001001 0.000169845 -0.000025067 17 6 0.000303325 0.000046664 0.000006378 18 6 -0.000218007 0.000068301 0.000052925 19 6 0.000083628 0.000039817 -0.000122888 20 6 0.000241426 -0.000014534 -0.000088509 21 6 -0.000132724 -0.000028082 -0.000172465 22 6 0.000020352 -0.000048361 -0.000070929 23 6 -0.000030997 0.000036717 -0.000034553 24 6 0.000046642 -0.000041188 -0.000012163 25 6 0.000000183 0.000118583 -0.000015058 26 6 0.000026446 -0.000142132 -0.000092323 27 6 -0.000089580 0.000040703 0.000248461 28 6 0.000042586 -0.000086663 -0.000121050 29 6 -0.000014967 0.000255385 0.000143211 30 6 0.000012649 -0.000173447 -0.000081017 31 6 0.000012591 -0.000131958 -0.000169226 32 1 0.000008672 0.000020039 0.000034840 33 1 0.000019376 -0.000067872 0.000030326 34 1 0.000008034 0.000009844 -0.000011896 35 1 0.000063341 -0.000024193 0.000015703 36 1 -0.000005616 -0.000006695 -0.000071454 37 1 0.000044214 0.000000949 -0.000070441 38 1 -0.000010220 0.000071020 0.000033028 39 1 0.000026175 0.000003375 -0.000067125 40 1 0.000004660 -0.000064263 -0.000042802 41 1 -0.000022975 0.000023697 0.000032131 42 1 0.000043915 -0.000060739 0.000005767 43 1 -0.000049320 0.000054501 -0.000010055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527682 RMS 0.000136211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000340826 RMS 0.000066263 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= -4.26D-06 DEPred=-3.39D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 5.0454D-01 7.9275D-02 Trust test= 1.26D+00 RLast= 2.64D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00185 0.00643 0.01048 0.01090 0.01125 Eigenvalues --- 0.01449 0.01527 0.01622 0.01654 0.01698 Eigenvalues --- 0.01787 0.01818 0.01838 0.01941 0.02069 Eigenvalues --- 0.02099 0.02105 0.02133 0.02153 0.02158 Eigenvalues --- 0.02187 0.02188 0.02213 0.02214 0.02217 Eigenvalues --- 0.02308 0.02384 0.02389 0.02477 0.02482 Eigenvalues --- 0.02526 0.02565 0.02622 0.02865 0.02927 Eigenvalues --- 0.03744 0.04641 0.05199 0.05699 0.06433 Eigenvalues --- 0.06715 0.09151 0.09352 0.10883 0.12618 Eigenvalues --- 0.12781 0.15834 0.15934 0.15992 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16025 0.16088 Eigenvalues --- 0.16623 0.17630 0.17961 0.20415 0.20888 Eigenvalues --- 0.22014 0.22776 0.22987 0.23181 0.23359 Eigenvalues --- 0.23866 0.24127 0.24272 0.24339 0.24635 Eigenvalues --- 0.24923 0.24998 0.25000 0.25586 0.25898 Eigenvalues --- 0.29070 0.30064 0.30502 0.30975 0.32609 Eigenvalues --- 0.33042 0.33467 0.34214 0.34496 0.35009 Eigenvalues --- 0.35016 0.35158 0.35222 0.35314 0.35383 Eigenvalues --- 0.35426 0.35433 0.35565 0.35657 0.35723 Eigenvalues --- 0.35920 0.35963 0.36414 0.38281 0.40325 Eigenvalues --- 0.41938 0.42550 0.43261 0.45831 0.46366 Eigenvalues --- 0.46788 0.47921 0.48215 0.49322 0.49352 Eigenvalues --- 0.50264 0.51165 0.52075 0.53223 0.54280 Eigenvalues --- 0.55182 0.56799 0.57618 0.59308 0.61920 Eigenvalues --- 0.63450 0.71421 1.28628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.45053524D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32043 0.16454 -0.25801 -0.19762 -0.10625 RFO-DIIS coefs: -0.08409 0.20255 -0.00634 -0.00968 -0.02554 Iteration 1 RMS(Cart)= 0.00395737 RMS(Int)= 0.00000702 Iteration 2 RMS(Cart)= 0.00001040 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 0.00006 0.00029 0.00003 0.00032 3.29270 R2 3.23983 -0.00008 0.00001 -0.00018 -0.00016 3.23967 R3 2.53726 0.00026 -0.00077 0.00060 -0.00017 2.53709 R4 2.55201 -0.00025 0.00108 -0.00063 0.00045 2.55246 R5 1.84882 -0.00034 -0.00006 -0.00034 -0.00040 1.84843 R6 2.59975 0.00009 0.00001 0.00005 0.00006 2.59980 R7 2.56002 0.00020 0.00009 0.00022 0.00031 2.56034 R8 2.49948 0.00029 -0.00041 0.00053 0.00012 2.49960 R9 2.56012 -0.00021 0.00058 -0.00048 0.00010 2.56022 R10 2.49635 -0.00007 -0.00014 -0.00001 -0.00015 2.49620 R11 2.53322 -0.00023 0.00040 -0.00045 -0.00005 2.53317 R12 2.74579 0.00005 -0.00019 0.00014 -0.00005 2.74574 R13 2.45950 0.00016 -0.00021 0.00024 0.00003 2.45953 R14 2.60221 0.00001 0.00049 -0.00023 0.00025 2.60246 R15 2.19181 0.00018 0.00003 0.00008 0.00011 2.19192 R16 2.04143 -0.00004 -0.00006 -0.00002 -0.00008 2.04135 R17 2.04024 -0.00004 -0.00008 -0.00002 -0.00010 2.04013 R18 2.86848 -0.00005 0.00054 -0.00028 0.00026 2.86874 R19 2.05292 -0.00004 -0.00018 -0.00006 -0.00023 2.05269 R20 2.06537 -0.00007 -0.00033 0.00005 -0.00028 2.06509 R21 2.97263 0.00009 0.00056 0.00084 0.00140 2.97403 R22 2.77442 -0.00002 -0.00056 0.00007 -0.00048 2.77394 R23 2.79334 -0.00009 -0.00090 -0.00009 -0.00100 2.79234 R24 2.77449 -0.00004 -0.00030 -0.00003 -0.00034 2.77415 R25 2.99887 -0.00009 0.00017 -0.00038 -0.00021 2.99867 R26 2.54502 -0.00007 0.00051 -0.00026 0.00026 2.54528 R27 2.04480 -0.00001 -0.00004 0.00001 -0.00003 2.04477 R28 2.73542 0.00005 -0.00052 0.00000 -0.00052 2.73490 R29 2.55510 0.00013 0.00052 0.00018 0.00071 2.55580 R30 2.05745 -0.00006 0.00014 -0.00013 0.00001 2.05746 R31 2.52807 0.00007 -0.00013 0.00030 0.00017 2.52824 R32 2.79142 0.00004 0.00015 0.00002 0.00017 2.79159 R33 2.05056 -0.00004 -0.00012 0.00001 -0.00011 2.05045 R34 2.58411 0.00002 -0.00005 0.00005 -0.00000 2.58411 R35 2.04121 -0.00005 -0.00004 -0.00008 -0.00012 2.04110 R36 2.78899 0.00004 -0.00008 0.00011 0.00003 2.78902 R37 2.64663 0.00006 0.00014 -0.00000 0.00014 2.64676 R38 2.64588 -0.00005 0.00060 -0.00037 0.00023 2.64611 R39 2.61793 0.00010 -0.00037 0.00034 -0.00003 2.61790 R40 2.04918 -0.00007 -0.00010 -0.00008 -0.00018 2.04900 R41 2.64534 -0.00003 0.00039 -0.00025 0.00014 2.64548 R42 2.04851 -0.00006 -0.00002 -0.00010 -0.00012 2.04839 R43 2.64399 0.00002 0.00024 -0.00009 0.00015 2.64413 R44 2.71221 -0.00002 -0.00040 0.00016 -0.00024 2.71197 R45 2.61897 0.00009 -0.00049 0.00036 -0.00013 2.61884 R46 2.04878 -0.00007 0.00006 -0.00015 -0.00009 2.04868 R47 2.04719 -0.00002 -0.00016 0.00005 -0.00011 2.04708 A1 1.55427 -0.00002 0.00047 -0.00036 0.00011 1.55438 A2 1.86458 0.00001 -0.00020 0.00043 0.00022 1.86481 A3 1.79490 -0.00028 0.00093 -0.00084 0.00009 1.79499 A4 1.79400 -0.00005 0.00041 -0.00029 0.00013 1.79412 A5 1.90981 0.00016 -0.00019 0.00024 0.00005 1.90986 A6 2.09664 -0.00013 -0.00057 0.00008 -0.00049 2.09616 A7 2.27658 -0.00002 0.00078 -0.00034 0.00044 2.27702 A8 1.94968 -0.00007 0.00008 -0.00017 -0.00009 1.94959 A9 1.99990 0.00012 -0.00072 0.00055 -0.00016 1.99974 A10 2.15919 -0.00005 0.00056 -0.00034 0.00022 2.15942 A11 2.12409 -0.00007 0.00016 -0.00022 -0.00006 2.12403 A12 1.92614 0.00005 -0.00044 0.00034 -0.00010 1.92604 A13 2.21261 0.00002 0.00051 -0.00009 0.00042 2.21302 A14 2.14443 -0.00007 -0.00007 -0.00025 -0.00032 2.14412 A15 1.92465 -0.00000 -0.00063 0.00032 -0.00032 1.92433 A16 1.88902 0.00002 0.00058 -0.00010 0.00048 1.88950 A17 1.90610 -0.00001 0.00034 -0.00024 0.00009 1.90619 A18 1.96114 0.00002 0.00061 -0.00011 0.00051 1.96165 A19 1.87627 0.00000 -0.00109 0.00039 -0.00070 1.87557 A20 1.90614 -0.00002 0.00019 -0.00027 -0.00007 1.90606 A21 1.97557 0.00001 -0.00058 0.00029 -0.00030 1.97527 A22 2.00610 0.00000 -0.00078 0.00016 -0.00062 2.00548 A23 2.00818 -0.00003 0.00036 -0.00013 0.00024 2.00842 A24 2.11404 -0.00001 0.00063 -0.00030 0.00033 2.11437 A25 2.11011 0.00006 0.00068 0.00005 0.00073 2.11084 A26 2.02753 0.00008 -0.00094 0.00003 -0.00090 2.02662 A27 2.16757 -0.00006 -0.00105 0.00000 -0.00105 2.16653 A28 1.95144 -0.00004 0.00081 -0.00023 0.00057 1.95201 A29 2.07298 0.00004 0.00024 0.00046 0.00069 2.07367 A30 2.09256 0.00002 0.00072 -0.00005 0.00067 2.09323 A31 2.09756 0.00008 0.00040 0.00005 0.00045 2.09800 A32 2.08287 -0.00004 -0.00008 -0.00000 -0.00009 2.08279 A33 2.10260 -0.00004 -0.00032 -0.00003 -0.00035 2.10225 A34 2.10878 -0.00010 0.00044 -0.00054 -0.00010 2.10868 A35 2.07486 0.00008 0.00023 0.00014 0.00037 2.07523 A36 2.08356 0.00001 -0.00069 0.00031 -0.00038 2.08319 A37 2.04030 -0.00008 0.00091 -0.00010 0.00081 2.04110 A38 2.06119 0.00006 -0.00056 0.00024 -0.00033 2.06086 A39 2.16767 0.00001 -0.00008 -0.00023 -0.00032 2.16735 A40 2.12176 -0.00002 -0.00089 -0.00027 -0.00116 2.12059 A41 2.06053 -0.00007 -0.00096 0.00008 -0.00087 2.05966 A42 2.11303 0.00003 -0.00011 -0.00029 -0.00040 2.11263 A43 2.10480 0.00004 0.00116 0.00025 0.00141 2.10620 A44 2.19266 0.00004 -0.00042 0.00036 -0.00006 2.19260 A45 2.02833 -0.00009 -0.00030 -0.00015 -0.00045 2.02788 A46 2.12906 0.00001 -0.00043 0.00018 -0.00024 2.12882 A47 1.92832 -0.00007 0.00034 -0.00065 -0.00030 1.92802 A48 1.94643 0.00004 0.00046 -0.00010 0.00036 1.94679 A49 1.99220 0.00001 -0.00039 0.00029 -0.00010 1.99210 A50 2.19532 0.00000 -0.00036 0.00013 -0.00023 2.19508 A51 2.09555 -0.00001 0.00074 -0.00041 0.00033 2.09588 A52 1.93159 0.00007 -0.00049 0.00043 -0.00006 1.93152 A53 2.10300 -0.00010 0.00083 -0.00070 0.00014 2.10313 A54 2.24854 0.00003 -0.00034 0.00027 -0.00007 2.24846 A55 1.99701 0.00001 0.00032 -0.00018 0.00014 1.99715 A56 2.07813 0.00000 0.00014 -0.00005 0.00009 2.07822 A57 2.20801 -0.00001 -0.00045 0.00023 -0.00023 2.20778 A58 2.11832 -0.00001 -0.00039 0.00019 -0.00019 2.11813 A59 2.08784 0.00001 0.00009 -0.00003 0.00007 2.08790 A60 2.07703 -0.00000 0.00030 -0.00017 0.00013 2.07715 A61 2.10756 -0.00000 -0.00015 0.00007 -0.00008 2.10748 A62 2.10229 0.00003 0.00010 0.00005 0.00014 2.10243 A63 2.07327 -0.00003 0.00005 -0.00012 -0.00006 2.07321 A64 2.08879 -0.00004 -0.00014 -0.00003 -0.00017 2.08862 A65 2.09930 -0.00002 -0.00006 -0.00005 -0.00011 2.09919 A66 2.09507 0.00006 0.00020 0.00008 0.00028 2.09535 A67 2.09660 0.00008 0.00031 0.00004 0.00035 2.09695 A68 2.09257 -0.00004 -0.00022 0.00003 -0.00019 2.09238 A69 2.09401 -0.00004 -0.00009 -0.00007 -0.00016 2.09385 A70 2.08889 -0.00008 -0.00013 -0.00013 -0.00026 2.08862 A71 2.09482 0.00007 0.00012 0.00015 0.00027 2.09509 A72 2.09948 0.00000 0.00001 -0.00002 -0.00000 2.09947 A73 2.10747 0.00004 -0.00018 0.00022 0.00004 2.10751 A74 2.07964 0.00002 0.00015 -0.00001 0.00014 2.07978 A75 2.09607 -0.00006 0.00003 -0.00020 -0.00018 2.09589 A76 3.14067 0.00007 0.00027 0.00010 0.00038 3.14104 A77 3.14101 0.00003 -0.00012 0.00077 0.00066 3.14167 D1 0.00628 0.00002 0.00065 -0.00028 0.00037 0.00666 D2 3.13116 0.00002 -0.00037 0.00051 0.00013 3.13129 D3 -0.00736 -0.00002 -0.00069 0.00032 -0.00037 -0.00773 D4 3.12285 -0.00000 -0.00034 0.00005 -0.00029 3.12256 D5 -0.86045 0.00005 0.00162 0.00078 0.00240 -0.85805 D6 1.67077 0.00005 0.00081 0.00088 0.00169 1.67246 D7 2.89559 -0.00002 0.00073 0.00047 0.00120 2.89679 D8 -0.00789 0.00002 0.00008 0.00006 0.00015 -0.00775 D9 3.13468 -0.00001 0.00001 -0.00010 -0.00009 3.13458 D10 0.00621 -0.00000 -0.00012 0.00006 -0.00006 0.00615 D11 -3.13110 -0.00004 -0.00032 -0.00034 -0.00066 -3.13175 D12 -0.00191 0.00003 -0.00006 0.00019 0.00012 -0.00179 D13 3.12267 0.00001 0.00125 -0.00090 0.00034 3.12301 D14 0.00619 -0.00003 -0.00002 -0.00015 -0.00017 0.00601 D15 -3.13636 -0.00000 0.00006 0.00001 0.00006 -3.13630 D16 -0.00289 -0.00002 0.00012 -0.00016 -0.00004 -0.00294 D17 3.13461 0.00002 0.00031 0.00022 0.00053 3.13514 D18 -3.12516 0.00001 -0.00134 0.00107 -0.00028 -3.12543 D19 0.01234 0.00004 -0.00115 0.00145 0.00030 0.01264 D20 -0.82725 -0.00000 -0.00407 0.00004 -0.00403 -0.83128 D21 -2.97894 -0.00003 -0.00481 0.00004 -0.00477 -2.98371 D22 1.23084 -0.00001 -0.00557 0.00055 -0.00501 1.22583 D23 2.29327 -0.00003 -0.00246 -0.00131 -0.00377 2.28950 D24 0.14158 -0.00006 -0.00321 -0.00131 -0.00451 0.13706 D25 -1.93183 -0.00004 -0.00396 -0.00079 -0.00475 -1.93658 D26 -0.00332 -0.00002 -0.00042 0.00016 -0.00027 -0.00359 D27 -3.12925 -0.00002 0.00055 -0.00059 -0.00003 -3.12928 D28 -0.00260 0.00000 -0.00013 0.00010 -0.00003 -0.00263 D29 -3.13572 0.00001 -0.00042 0.00058 0.00016 -3.13556 D30 1.17790 -0.00005 0.00109 -0.00026 0.00084 1.17873 D31 -1.31127 -0.00005 0.00255 -0.00056 0.00199 -1.30927 D32 -2.61802 -0.00000 0.00188 0.00001 0.00190 -2.61613 D33 -2.99620 -0.00001 0.00181 -0.00024 0.00157 -2.99463 D34 0.79782 -0.00001 0.00326 -0.00054 0.00272 0.80055 D35 -0.50893 0.00003 0.00260 0.00003 0.00263 -0.50630 D36 -0.89847 -0.00003 0.00170 -0.00038 0.00133 -0.89714 D37 2.89555 -0.00003 0.00315 -0.00068 0.00248 2.89803 D38 1.58880 0.00001 0.00249 -0.00011 0.00238 1.59118 D39 -0.02748 -0.00006 0.00003 -0.00087 -0.00084 -0.02833 D40 -2.58515 -0.00000 0.00209 -0.00043 0.00166 -2.58349 D41 2.45115 -0.00005 -0.00137 -0.00053 -0.00190 2.44925 D42 -0.10652 0.00001 0.00069 -0.00008 0.00060 -0.10592 D43 0.07650 0.00004 0.00079 0.00024 0.00104 0.07754 D44 2.67479 0.00002 0.00038 0.00042 0.00081 2.67560 D45 -2.39943 -0.00002 0.00032 -0.00018 0.00014 -2.39928 D46 0.19886 -0.00004 -0.00009 0.00001 -0.00009 0.19878 D47 -2.89466 0.00005 0.00605 0.00036 0.00641 -2.88825 D48 0.26598 0.00003 0.00630 -0.00032 0.00599 0.27197 D49 -0.26649 -0.00002 0.00371 0.00003 0.00375 -0.26275 D50 2.89415 -0.00003 0.00396 -0.00064 0.00332 2.89747 D51 2.28737 0.00002 0.00673 0.00028 0.00701 2.29438 D52 -0.83518 -0.00000 0.00698 -0.00039 0.00659 -0.82859 D53 0.04983 -0.00003 -0.00860 -0.00046 -0.00906 0.04077 D54 3.08713 -0.00002 -0.00766 0.00001 -0.00765 3.07948 D55 -2.52969 -0.00001 -0.00615 -0.00011 -0.00625 -2.53594 D56 0.50761 -0.00000 -0.00521 0.00037 -0.00484 0.50277 D57 1.20703 -0.00005 -0.00901 -0.00055 -0.00957 1.19746 D58 -2.03886 -0.00004 -0.00807 -0.00008 -0.00816 -2.04702 D59 -0.22651 -0.00000 -0.00121 -0.00080 -0.00201 -0.22852 D60 -2.56579 0.00001 -0.00191 -0.00005 -0.00195 -2.56774 D61 2.27931 0.00001 0.00206 -0.00057 0.00149 2.28080 D62 -0.05997 0.00003 0.00136 0.00018 0.00155 -0.05842 D63 3.13131 -0.00000 -0.00143 0.00050 -0.00093 3.13039 D64 -0.20355 -0.00000 -0.00151 -0.00003 -0.00154 -0.20509 D65 -0.02954 0.00001 -0.00168 0.00118 -0.00050 -0.03004 D66 2.91878 0.00001 -0.00176 0.00065 -0.00111 2.91767 D67 -2.84436 -0.00001 0.00069 -0.00092 -0.00022 -2.84459 D68 0.46879 0.00000 -0.00085 -0.00028 -0.00113 0.46766 D69 0.48673 0.00001 0.00075 -0.00032 0.00043 0.48715 D70 -2.48330 0.00002 -0.00079 0.00031 -0.00048 -2.48378 D71 -0.25171 -0.00003 -0.00254 0.00075 -0.00179 -0.25350 D72 2.70677 -0.00004 -0.00094 0.00013 -0.00081 2.70596 D73 2.77913 0.00003 0.00578 -0.00025 0.00553 2.78466 D74 -0.25500 0.00003 0.00486 -0.00076 0.00410 -0.25090 D75 -0.05257 -0.00006 0.00169 -0.00052 0.00117 -0.05140 D76 3.07140 -0.00006 0.00060 0.00032 0.00091 3.07231 D77 1.27891 0.00005 0.00162 0.00031 0.00193 1.28084 D78 -1.88030 0.00005 0.00053 0.00114 0.00167 -1.87863 D79 -2.67223 -0.00000 0.00227 -0.00067 0.00160 -2.67063 D80 0.45173 -0.00000 0.00118 0.00016 0.00134 0.45308 D81 0.00729 0.00001 0.00062 -0.00031 0.00031 0.00759 D82 3.13966 0.00000 0.00094 -0.00083 0.00011 3.13977 D83 -3.12171 -0.00000 0.00022 -0.00001 0.00022 -3.12150 D84 0.01066 -0.00001 0.00055 -0.00053 0.00002 0.01068 D85 -2.95387 -0.00000 0.00072 -0.00006 0.00066 -2.95321 D86 0.18813 -0.00000 0.00074 -0.00009 0.00065 0.18878 D87 0.19732 0.00001 0.00038 0.00049 0.00087 0.19819 D88 -2.94386 0.00001 0.00040 0.00046 0.00086 -2.94300 D89 -3.13225 -0.00000 0.00006 -0.00006 0.00000 -3.13225 D90 0.02178 -0.00000 0.00009 -0.00015 -0.00006 0.02172 D91 0.00894 -0.00000 0.00004 -0.00003 0.00001 0.00895 D92 -3.12022 -0.00000 0.00007 -0.00012 -0.00005 -3.12027 D93 3.13422 0.00000 -0.00002 0.00004 0.00002 3.13424 D94 -0.00648 0.00001 -0.00015 0.00025 0.00011 -0.00637 D95 -0.00697 0.00000 -0.00000 0.00001 0.00001 -0.00696 D96 3.13551 0.00001 -0.00013 0.00022 0.00010 3.13561 D97 -0.00476 -0.00000 -0.00001 -0.00002 -0.00003 -0.00479 D98 -3.14013 -0.00000 -0.00002 -0.00001 -0.00003 -3.14016 D99 3.12459 0.00000 -0.00004 0.00008 0.00004 3.12463 D100 -0.01077 0.00000 -0.00005 0.00009 0.00004 -0.01074 D101 -0.00148 0.00000 -0.00005 0.00008 0.00002 -0.00146 D102 -3.13984 0.00000 -0.00015 0.00012 -0.00003 -3.13987 D103 3.13390 0.00000 -0.00004 0.00006 0.00002 3.13392 D104 -0.00446 0.00000 -0.00014 0.00011 -0.00003 -0.00449 D105 0.00341 -0.00000 0.00009 -0.00009 0.00000 0.00342 D106 -3.13993 -0.00000 0.00002 -0.00005 -0.00003 -3.13996 D107 -3.14141 -0.00000 0.00019 -0.00014 0.00005 -3.14136 D108 -0.00157 -0.00000 0.00011 -0.00010 0.00002 -0.00155 D109 0.00087 0.00000 -0.00007 0.00005 -0.00002 0.00085 D110 3.14156 -0.00000 0.00006 -0.00017 -0.00011 3.14146 D111 -3.13897 0.00000 0.00001 0.00001 0.00002 -3.13895 D112 0.00172 -0.00000 0.00014 -0.00021 -0.00007 0.00166 Item Value Threshold Converged? Maximum Force 0.000341 0.000002 NO RMS Force 0.000066 0.000001 NO Maximum Displacement 0.029520 0.000006 NO RMS Displacement 0.003956 0.000004 NO Predicted change in Energy=-2.611646D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724524 5.243857 7.310280 2 9 0 -1.091745 8.018940 3.905827 3 9 0 3.930512 9.704057 4.034197 4 8 0 3.115231 5.632889 4.848844 5 1 0 3.279846 5.420389 3.908358 6 7 0 5.230407 7.476494 0.928101 7 7 0 4.346463 6.054372 2.433243 8 7 0 4.960376 7.085440 3.062148 9 7 0 2.063904 7.507209 8.470836 10 7 0 -0.536644 9.408610 15.374826 11 6 0 4.532658 6.337803 1.156583 12 6 0 5.477175 7.920254 2.149492 13 6 0 4.959565 7.158296 4.513301 14 6 0 3.560147 6.918959 5.050781 15 6 0 2.448532 8.028400 4.949494 16 6 0 1.088050 7.557570 4.616567 17 6 0 0.144608 8.434844 4.223560 18 6 0 0.388446 9.853522 4.373313 19 6 0 1.677733 10.260697 4.339737 20 6 0 2.688365 9.392855 4.463882 21 6 0 3.116307 7.541185 6.304010 22 6 0 2.334900 6.874919 7.365963 23 6 0 1.064463 5.467456 8.876597 24 6 0 1.343380 6.722181 9.343282 25 6 0 0.941071 7.283088 10.647800 26 6 0 0.407968 6.471359 11.657056 27 6 0 0.024249 7.013033 12.872990 28 6 0 0.175945 8.386310 13.098586 29 6 0 0.714114 9.207030 12.101292 30 6 0 1.092262 8.654276 10.888033 31 6 0 -0.218070 8.951993 14.357276 32 1 0 4.151998 5.700041 0.372194 33 1 0 6.010393 8.820665 2.414928 34 1 0 0.853990 6.505158 4.708575 35 1 0 -0.446326 10.489066 4.664234 36 1 0 3.760570 8.314611 6.709075 37 1 0 0.506444 4.675713 9.354485 38 1 0 0.298971 5.403555 11.503479 39 1 0 -0.386220 6.377444 13.649209 40 1 0 0.832221 10.270041 12.278402 41 1 0 1.509532 9.283433 10.111167 42 1 0 5.355145 8.126765 4.805687 43 1 0 5.603541 6.371216 4.913312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.217543 0.000000 3 F 5.957557 5.298977 0.000000 4 O 2.853784 4.927592 4.231163 0.000000 5 H 3.744765 5.085596 4.334630 0.978145 0.000000 6 N 7.616305 7.009331 4.037276 4.821314 4.112686 7 N 5.596158 5.966753 4.007028 2.743849 1.927581 8 N 5.648787 6.181536 2.977021 2.950720 2.512499 9 N 2.566093 5.573087 5.290948 4.211555 5.162319 10 N 9.353873 11.566211 12.192318 11.763867 12.726012 11 C 6.852030 6.482166 4.469330 4.017311 3.159660 12 C 6.919481 6.800379 3.020965 4.254094 3.764464 13 C 4.685473 6.142320 2.787363 2.416821 2.491532 14 C 3.358692 4.915381 2.987873 1.375756 1.905102 15 C 3.721718 3.690920 2.416993 2.488592 2.928612 16 C 3.607556 2.338700 3.609176 2.804962 3.142145 17 C 4.712364 1.342572 3.997478 4.131166 4.360735 18 C 5.626713 2.403164 3.561400 5.047299 5.313101 19 C 5.830523 3.589396 2.340558 4.872596 5.116779 20 C 5.123003 4.060579 1.350705 3.803650 4.054496 21 C 2.868337 4.866953 3.239289 2.399813 3.203696 22 C 1.742419 5.002322 4.653027 2.913322 3.868283 23 C 1.714358 5.988977 7.043568 4.522810 5.439994 24 C 2.542402 6.097321 6.615981 4.952372 5.914639 25 C 3.988898 7.080114 7.650986 6.409214 7.372896 26 C 4.704736 8.045228 8.998145 7.374555 8.330339 27 C 6.079857 9.092156 10.031189 8.708955 9.669542 28 C 6.765914 9.287024 9.899312 9.180358 10.143529 29 C 6.299323 8.475749 8.698866 8.434326 9.383272 30 C 4.983075 7.343347 7.492180 7.049326 7.997463 31 C 8.196591 10.529325 11.150887 10.608376 11.570978 32 H 7.364630 6.735036 5.430605 4.595627 3.652850 33 H 7.424736 7.301090 2.779985 4.946496 4.609566 34 H 3.019533 2.592648 4.489178 2.427702 2.775220 35 H 6.263096 2.663319 4.491090 6.025049 6.336181 36 H 3.733157 5.611647 3.019008 3.326944 4.056061 37 H 2.446484 6.589328 8.081705 5.293653 6.156834 38 H 4.431774 8.154669 9.352677 7.229667 8.159152 39 H 6.776598 9.905844 11.052103 9.500576 10.451802 40 H 7.123269 8.880828 8.825341 9.050615 9.978357 41 H 4.920301 6.846300 6.554970 6.602786 7.518774 42 H 5.269303 6.510281 2.261112 3.352386 3.526548 43 H 4.697145 6.968276 3.831409 2.596338 2.704360 6 7 8 9 10 6 N 0.000000 7 N 2.251498 0.000000 8 N 2.186320 1.354811 0.000000 9 N 8.180498 6.616142 6.149906 0.000000 10 N 15.674815 14.233067 13.682703 7.618612 0.000000 11 C 1.354871 1.320932 2.091192 7.807724 15.404093 12 C 1.322730 2.200123 1.340498 7.195861 14.604474 13 C 3.609469 2.433348 1.452981 4.916165 12.379214 14 C 4.482980 2.866585 2.437831 3.779094 11.382791 15 C 4.920877 3.718931 3.280336 3.580424 10.931779 16 C 5.547114 4.200448 4.199290 3.976207 11.036581 17 C 6.135458 5.150483 5.134335 4.752216 11.214412 18 C 6.400339 5.819219 5.503088 5.010194 11.049300 19 C 5.657963 5.333855 4.742387 4.979639 11.287280 20 C 4.757748 4.244791 3.528605 4.472281 11.377593 21 C 5.777024 4.325128 3.757388 2.409117 9.955452 22 C 7.084626 5.389936 5.045817 1.301527 8.877344 23 C 9.196190 7.254846 7.183580 2.307405 7.766802 24 C 9.300174 7.563935 7.257221 1.377165 6.865196 25 C 10.625835 8.976936 8.586967 2.459707 5.389458 26 C 11.805791 10.038144 9.745458 3.737259 4.831309 27 C 13.038376 11.339703 10.982860 4.876819 3.508928 28 C 13.209696 11.686774 11.194335 5.074768 2.595024 29 C 12.175051 10.798351 10.209702 4.229839 3.510135 30 C 10.849501 9.425115 8.869500 2.846523 4.832562 31 C 14.567284 13.092507 12.565040 6.476494 1.159912 32 H 2.151228 2.100308 3.131878 8.556518 16.149793 33 H 2.150774 3.228216 2.128952 7.346698 14.531631 34 H 5.864171 4.192578 4.462046 4.077083 11.141490 35 H 7.433679 6.900337 6.586636 5.448206 10.765330 36 H 6.023498 4.871826 4.031187 2.575729 9.734378 37 H 10.058039 8.034304 8.076992 3.350207 7.728703 38 H 11.851361 9.953639 9.788437 4.091120 5.632588 39 H 13.949229 12.177871 11.881633 5.839094 3.491181 40 H 12.489086 11.271597 10.588799 4.862904 3.493379 41 H 10.071676 8.799178 8.150348 2.480521 5.648770 42 H 3.933712 3.307680 2.068847 4.964819 12.168113 43 H 4.152442 2.798459 2.085805 5.145434 12.504835 11 12 13 14 15 11 C 0.000000 12 C 2.093354 0.000000 13 C 3.481812 2.536946 0.000000 14 C 4.055651 3.618711 1.518071 0.000000 15 C 4.646275 4.126061 2.693071 1.573787 0.000000 16 C 5.032359 5.048011 3.893419 2.589909 1.477644 17 C 5.749688 5.744809 4.989724 3.827285 2.449540 18 C 6.315229 5.880311 5.308387 4.373821 2.811940 19 C 5.802772 4.970976 4.519451 3.900804 2.439074 20 C 4.865489 3.911830 3.186541 2.687864 1.468017 21 C 5.472676 4.793475 2.598239 1.467903 1.586825 22 C 6.608709 6.178849 3.886753 2.619777 2.680066 23 C 8.507907 8.410837 6.088441 4.792928 4.888376 24 C 8.794388 8.382973 6.049438 4.835115 4.715182 25 C 10.191970 9.654194 7.334572 6.190215 5.941265 26 C 11.282324 10.871519 8.498362 7.333446 7.181899 27 C 12.572027 12.064446 9.708905 8.584775 8.348048 28 C 12.875898 12.173861 9.904451 8.852858 8.467612 29 C 11.941541 11.107694 8.933016 7.940080 7.452892 30 C 10.578445 9.804506 7.604683 6.570790 6.123515 31 C 14.271009 13.510377 11.266281 10.247877 9.821922 32 H 1.080236 3.137551 4.464017 4.870856 5.410613 33 H 3.151466 1.079592 2.875914 4.070370 4.442810 34 H 5.116371 5.470396 4.161786 2.758916 2.218304 35 H 7.370677 6.928966 6.351414 5.380232 3.810046 36 H 5.944246 4.887949 2.756098 2.176684 2.213479 37 H 9.283240 9.335263 7.030688 5.734032 5.866530 38 H 11.218519 10.983835 8.582706 7.387084 7.380050 39 H 13.426192 13.000121 10.613763 9.476286 9.297662 40 H 12.363275 11.388235 9.328167 8.420797 7.832643 41 H 9.899525 8.999373 6.910502 5.950064 5.394414 42 H 4.146424 2.667004 1.086235 2.177357 2.911830 43 H 3.906522 3.170833 1.092798 2.119996 3.563937 16 17 18 19 20 16 C 0.000000 17 C 1.346903 0.000000 18 C 2.412470 1.447248 0.000000 19 C 2.780513 2.386987 1.352472 0.000000 20 C 2.439793 2.728780 2.347349 1.337886 0.000000 21 C 2.638476 3.736026 4.063953 3.650151 2.645351 22 C 3.095130 4.135873 4.649378 4.588398 3.858369 23 C 4.745207 5.594843 6.322510 6.628299 6.125183 24 C 4.806756 5.530083 5.951284 6.137454 5.722764 25 C 6.039265 6.575086 6.803067 7.014306 6.763505 26 C 7.156176 7.692950 8.030711 8.337537 8.091792 27 C 8.342465 8.766337 8.969143 9.278886 9.136420 28 C 8.571079 8.875213 8.850325 9.082187 9.048950 29 C 7.673439 7.935948 7.761809 7.891800 7.890642 30 C 6.366638 6.735087 6.661466 6.767831 6.660538 31 C 9.926318 10.153382 10.042915 10.279001 10.320900 32 H 5.554538 6.194462 6.886558 6.531690 5.702719 33 H 5.538238 6.150402 6.042214 4.954848 3.944804 34 H 1.082044 2.112380 3.397156 3.862468 3.429810 35 H 3.309116 2.182481 1.088758 2.160805 3.326876 36 H 3.477653 4.389468 4.381239 3.706645 2.711665 37 H 5.575952 6.370901 7.185799 7.596819 7.136541 38 H 7.258924 7.887316 8.405324 8.764245 8.436803 39 H 9.227935 9.662169 9.936069 10.295912 10.144753 40 H 8.131830 8.289826 7.928484 7.983568 8.079693 41 H 5.774676 6.103035 5.874079 5.856000 5.770048 42 H 4.309042 5.251998 5.276053 4.277163 2.971789 43 H 4.678157 5.876587 6.294066 5.555989 4.222622 21 22 23 24 25 21 C 0.000000 22 C 1.477244 0.000000 23 C 3.889553 2.424248 0.000000 24 C 3.612646 2.217257 1.367452 0.000000 25 C 4.864852 3.588846 2.539470 1.475885 0.000000 26 C 6.093827 4.721166 3.028161 2.508278 1.400607 27 C 7.279510 5.973737 4.409310 3.779357 2.421768 28 C 7.451592 6.309386 5.209066 4.270192 2.794435 29 C 6.492615 5.521687 4.950335 3.765245 2.421921 30 C 5.133128 4.137057 3.768617 2.486425 1.400260 31 C 8.829697 7.727247 6.620026 5.705289 4.229546 32 H 6.296738 7.320860 9.050516 9.455873 10.881369 33 H 5.013757 6.465904 8.801102 8.613172 9.789911 34 H 2.955814 3.064560 4.300410 4.665523 5.990588 35 H 4.906242 5.300624 6.726295 6.267851 6.928653 36 H 1.085053 2.129965 4.480339 3.913782 4.952492 37 H 4.932314 3.483387 1.080102 2.211023 2.942783 38 H 6.288189 4.840347 2.736891 2.737885 2.162665 39 H 8.220337 6.865213 5.070541 4.653103 3.404460 40 H 6.953924 6.157674 5.889909 4.632874 3.404790 41 H 4.484596 3.744104 4.035336 2.679042 2.147674 42 H 2.756858 4.152590 6.484919 6.217465 7.370625 43 H 3.080455 4.117430 6.093246 6.156036 7.446778 26 27 28 29 30 26 C 0.000000 27 C 1.385332 0.000000 28 C 2.408086 1.399927 0.000000 29 C 2.788362 2.425913 1.399215 0.000000 30 C 2.413458 2.788259 2.407901 1.385832 0.000000 31 C 3.719766 2.453852 1.435112 2.454276 3.720383 32 H 11.914731 13.229972 13.600960 12.715729 11.343385 33 H 11.059988 12.184930 12.180722 11.046515 9.798429 34 H 6.962863 8.222170 8.625007 7.872226 6.546845 35 H 8.109953 8.926809 8.714763 7.635449 6.668537 36 H 6.254601 7.324483 7.326700 6.257261 4.969802 37 H 2.921622 4.251524 5.281671 5.302915 4.303943 38 H 1.084284 2.131068 3.384720 3.872485 3.402245 39 H 2.146678 1.083962 2.157488 3.407834 3.872204 40 H 3.872472 3.407999 2.156813 1.084117 2.147426 41 H 3.392783 3.871492 3.392338 2.144557 1.083270 42 H 8.611398 9.733459 9.780779 8.713896 7.446164 43 H 8.513642 9.741504 10.025872 9.144146 7.826960 31 32 33 34 35 31 C 0.000000 32 H 15.008505 0.000000 33 H 13.469620 4.167096 0.000000 34 H 10.011680 5.507202 6.100072 0.000000 35 H 9.816810 7.905754 7.037908 4.190979 0.000000 36 H 8.644699 6.866241 4.874165 3.965391 5.158256 37 H 6.621134 9.747865 9.779138 5.005211 7.530027 38 H 4.582892 11.783006 11.264934 6.905960 8.555300 39 H 2.675432 14.047542 13.156559 9.027146 9.881236 40 H 2.676206 13.178149 11.233978 8.454412 7.723872 41 H 4.596075 10.708451 8.927709 6.110363 5.911684 42 H 11.089390 5.195423 2.574214 4.785335 6.265583 43 H 11.390348 4.814479 3.522392 4.755848 7.322541 36 37 38 39 40 36 H 0.000000 37 H 5.552398 0.000000 38 H 6.591147 2.278371 0.000000 39 H 8.313480 4.705039 2.453998 0.000000 40 H 6.589107 6.320753 4.956565 4.303024 0.000000 41 H 4.192854 4.775965 4.296212 4.955440 2.475692 42 H 2.490148 7.490743 8.822764 10.687903 8.993994 43 H 3.224607 6.969875 8.514995 10.592128 9.602649 41 42 43 41 H 0.000000 42 H 6.653926 0.000000 43 H 7.229082 1.776298 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3259271 0.0643521 0.0619496 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.8696167481 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8354683489 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.001163 0.000837 -0.000674 Rot= 1.000000 -0.000027 0.000035 0.000010 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3455 2681. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2493 1738. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405007 A.U. after 11 cycles NFock= 11 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 -0.000038151 -0.000072222 0.000000087 2 9 -0.000273599 -0.000162738 -0.000039532 3 9 -0.000274571 -0.000057117 0.000124906 4 8 -0.000010801 -0.000007603 -0.000136802 5 1 0.000001694 0.000012737 0.000152172 6 7 0.000063174 0.000113360 -0.000502436 7 7 -0.000006562 0.000021215 0.000213440 8 7 0.000178508 -0.000180509 -0.000402008 9 7 -0.000030237 0.000048745 0.000154683 10 7 -0.000019341 0.000037579 0.000038784 11 6 0.000063064 0.000076940 0.000293678 12 6 -0.000210212 -0.000102185 0.000392637 13 6 -0.000298161 0.000083482 -0.000004311 14 6 0.000344485 -0.000115170 -0.000066848 15 6 -0.000093014 0.000102851 0.000298755 16 6 -0.000118060 0.000088574 -0.000060226 17 6 0.000445098 0.000100843 0.000079466 18 6 -0.000156925 0.000015930 -0.000051676 19 6 -0.000027797 0.000073247 0.000000959 20 6 0.000354951 0.000010790 -0.000116971 21 6 -0.000193290 -0.000061780 -0.000113918 22 6 0.000014163 -0.000124692 -0.000011391 23 6 0.000040570 0.000109089 -0.000044318 24 6 0.000058166 0.000041883 -0.000033430 25 6 0.000005190 0.000152945 0.000004613 26 6 0.000056180 -0.000020866 -0.000125231 27 6 -0.000041252 0.000151719 0.000166727 28 6 0.000019689 -0.000116796 -0.000136167 29 6 -0.000059490 0.000117067 0.000185493 30 6 0.000005459 -0.000291161 -0.000116888 31 6 0.000003711 -0.000021678 0.000038156 32 1 0.000012420 0.000019829 -0.000001834 33 1 0.000020566 -0.000019541 -0.000009750 34 1 -0.000002192 -0.000007513 -0.000033822 35 1 0.000058317 0.000004039 0.000008300 36 1 0.000006886 0.000036857 -0.000036266 37 1 0.000028202 -0.000035766 -0.000057178 38 1 -0.000004472 0.000008744 0.000009392 39 1 0.000008194 0.000006729 -0.000020280 40 1 -0.000002586 -0.000039738 -0.000015526 41 1 0.000001174 0.000024557 -0.000014466 42 1 0.000035512 -0.000011535 -0.000000260 43 1 0.000035341 -0.000011141 -0.000010714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502436 RMS 0.000132631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000311046 RMS 0.000063755 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= -2.80D-06 DEPred=-2.61D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 5.0454D-01 8.7041D-02 Trust test= 1.07D+00 RLast= 2.90D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00175 0.00572 0.01052 0.01090 0.01126 Eigenvalues --- 0.01450 0.01522 0.01642 0.01683 0.01714 Eigenvalues --- 0.01788 0.01813 0.01842 0.01920 0.02083 Eigenvalues --- 0.02098 0.02106 0.02135 0.02153 0.02158 Eigenvalues --- 0.02187 0.02188 0.02212 0.02214 0.02217 Eigenvalues --- 0.02297 0.02383 0.02386 0.02474 0.02489 Eigenvalues --- 0.02524 0.02546 0.02681 0.02801 0.02948 Eigenvalues --- 0.03755 0.04661 0.05211 0.05694 0.06612 Eigenvalues --- 0.06776 0.09129 0.09321 0.10813 0.12580 Eigenvalues --- 0.12809 0.15787 0.15865 0.15975 0.15999 Eigenvalues --- 0.15999 0.16001 0.16006 0.16013 0.16177 Eigenvalues --- 0.16621 0.17551 0.17924 0.20370 0.20897 Eigenvalues --- 0.21994 0.22763 0.22947 0.23233 0.23375 Eigenvalues --- 0.23885 0.24054 0.24234 0.24382 0.24634 Eigenvalues --- 0.24914 0.24999 0.25000 0.25643 0.26040 Eigenvalues --- 0.29141 0.30053 0.30585 0.31054 0.32838 Eigenvalues --- 0.33242 0.33353 0.34237 0.34563 0.34992 Eigenvalues --- 0.35035 0.35153 0.35265 0.35329 0.35379 Eigenvalues --- 0.35425 0.35449 0.35586 0.35711 0.35754 Eigenvalues --- 0.35926 0.35966 0.36255 0.38255 0.40500 Eigenvalues --- 0.41944 0.42547 0.42657 0.45807 0.46418 Eigenvalues --- 0.46825 0.47779 0.47998 0.49327 0.49544 Eigenvalues --- 0.50236 0.51120 0.52005 0.53028 0.54198 Eigenvalues --- 0.54993 0.56781 0.57631 0.58771 0.61854 Eigenvalues --- 0.64008 0.68934 1.28435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.60141711D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36443 -0.19629 -0.01501 -0.10759 -0.13662 RFO-DIIS coefs: -0.01566 0.03225 0.15403 -0.03525 -0.04428 Iteration 1 RMS(Cart)= 0.00240336 RMS(Int)= 0.00000298 Iteration 2 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29270 -0.00001 0.00030 -0.00015 0.00015 3.29285 R2 3.23967 -0.00004 -0.00016 -0.00001 -0.00017 3.23950 R3 2.53709 0.00031 -0.00017 0.00040 0.00023 2.53733 R4 2.55246 -0.00030 0.00029 -0.00038 -0.00009 2.55237 R5 1.84843 -0.00015 -0.00046 0.00007 -0.00039 1.84803 R6 2.59980 -0.00000 0.00017 -0.00013 0.00004 2.59984 R7 2.56034 0.00008 0.00031 -0.00002 0.00028 2.56062 R8 2.49960 0.00020 0.00008 0.00023 0.00031 2.49991 R9 2.56022 -0.00027 0.00008 -0.00025 -0.00017 2.56005 R10 2.49620 0.00000 -0.00015 0.00006 -0.00009 2.49611 R11 2.53317 -0.00018 -0.00003 -0.00022 -0.00025 2.53293 R12 2.74574 0.00002 0.00007 -0.00003 0.00004 2.74578 R13 2.45953 0.00011 0.00005 0.00006 0.00011 2.45964 R14 2.60246 -0.00011 0.00035 -0.00028 0.00007 2.60254 R15 2.19192 0.00005 0.00012 -0.00003 0.00008 2.19200 R16 2.04135 -0.00001 -0.00012 0.00006 -0.00005 2.04129 R17 2.04013 -0.00001 -0.00014 0.00007 -0.00007 2.04006 R18 2.86874 -0.00009 0.00027 -0.00031 -0.00004 2.86870 R19 2.05269 0.00000 -0.00017 0.00002 -0.00014 2.05254 R20 2.06509 0.00003 -0.00037 0.00024 -0.00013 2.06496 R21 2.97403 0.00015 0.00038 0.00073 0.00110 2.97513 R22 2.77394 0.00003 -0.00030 0.00010 -0.00019 2.77374 R23 2.79234 -0.00000 -0.00055 0.00009 -0.00046 2.79188 R24 2.77415 0.00003 -0.00022 0.00018 -0.00004 2.77411 R25 2.99867 -0.00008 -0.00034 -0.00029 -0.00063 2.99804 R26 2.54528 -0.00011 0.00019 -0.00018 0.00001 2.54529 R27 2.04477 0.00000 -0.00007 0.00006 -0.00001 2.04476 R28 2.73490 0.00001 -0.00009 -0.00009 -0.00018 2.73472 R29 2.55580 0.00005 0.00034 0.00000 0.00034 2.55614 R30 2.05746 -0.00004 -0.00004 -0.00003 -0.00007 2.05738 R31 2.52824 0.00010 -0.00006 0.00019 0.00013 2.52837 R32 2.79159 -0.00000 0.00014 -0.00006 0.00008 2.79167 R33 2.05045 0.00002 -0.00016 0.00013 -0.00004 2.05041 R34 2.58411 0.00002 -0.00001 0.00001 -0.00000 2.58411 R35 2.04110 -0.00001 -0.00013 0.00006 -0.00008 2.04102 R36 2.78902 0.00003 0.00003 0.00002 0.00005 2.78906 R37 2.64676 -0.00001 0.00019 -0.00013 0.00007 2.64683 R38 2.64611 -0.00017 0.00035 -0.00039 -0.00004 2.64607 R39 2.61790 0.00014 -0.00013 0.00024 0.00011 2.61801 R40 2.04900 -0.00001 -0.00022 0.00010 -0.00012 2.04888 R41 2.64548 -0.00012 0.00024 -0.00026 -0.00003 2.64545 R42 2.04839 -0.00002 -0.00013 0.00003 -0.00010 2.04829 R43 2.64413 -0.00005 0.00019 -0.00015 0.00004 2.64417 R44 2.71197 0.00008 -0.00031 0.00028 -0.00004 2.71193 R45 2.61884 0.00016 -0.00022 0.00030 0.00008 2.61892 R46 2.04868 -0.00004 -0.00009 -0.00002 -0.00011 2.04857 R47 2.04708 0.00003 -0.00015 0.00012 -0.00003 2.04705 A1 1.55438 -0.00008 0.00026 -0.00028 -0.00002 1.55436 A2 1.86481 0.00002 -0.00008 0.00031 0.00023 1.86504 A3 1.79499 -0.00031 0.00003 -0.00040 -0.00037 1.79461 A4 1.79412 -0.00012 0.00002 -0.00017 -0.00015 1.79397 A5 1.90986 0.00014 0.00011 0.00011 0.00022 1.91008 A6 2.09616 -0.00011 -0.00044 0.00012 -0.00033 2.09583 A7 2.27702 -0.00004 0.00034 -0.00025 0.00009 2.27711 A8 1.94959 -0.00004 -0.00009 -0.00001 -0.00010 1.94949 A9 1.99974 0.00020 -0.00005 0.00029 0.00024 1.99998 A10 2.15942 -0.00012 0.00021 -0.00031 -0.00010 2.15932 A11 2.12403 -0.00008 -0.00016 0.00002 -0.00014 2.12389 A12 1.92604 0.00009 -0.00010 0.00017 0.00007 1.92611 A13 2.21302 -0.00005 0.00039 -0.00024 0.00016 2.21318 A14 2.14412 -0.00004 -0.00029 0.00007 -0.00023 2.14389 A15 1.92433 0.00005 -0.00016 0.00020 0.00004 1.92437 A16 1.88950 0.00001 0.00039 -0.00015 0.00024 1.88975 A17 1.90619 -0.00007 0.00020 -0.00035 -0.00015 1.90603 A18 1.96165 -0.00001 0.00042 -0.00012 0.00030 1.96195 A19 1.87557 0.00002 -0.00071 0.00048 -0.00023 1.87535 A20 1.90606 -0.00001 -0.00015 -0.00007 -0.00022 1.90584 A21 1.97527 -0.00003 -0.00004 0.00004 -0.00000 1.97527 A22 2.00548 0.00005 -0.00048 0.00021 -0.00026 2.00521 A23 2.00842 -0.00001 0.00002 -0.00016 -0.00014 2.00828 A24 2.11437 -0.00001 0.00013 -0.00000 0.00013 2.11450 A25 2.11084 0.00006 0.00049 0.00008 0.00057 2.11141 A26 2.02662 0.00004 -0.00030 -0.00025 -0.00055 2.02607 A27 2.16653 -0.00002 -0.00094 0.00030 -0.00064 2.16589 A28 1.95201 -0.00003 0.00020 -0.00007 0.00012 1.95212 A29 2.07367 0.00003 0.00046 0.00036 0.00082 2.07449 A30 2.09323 0.00001 0.00061 -0.00025 0.00036 2.09359 A31 2.09800 0.00003 0.00045 -0.00011 0.00035 2.09836 A32 2.08279 -0.00000 -0.00023 0.00014 -0.00009 2.08270 A33 2.10225 -0.00002 -0.00022 -0.00003 -0.00025 2.10199 A34 2.10868 -0.00012 0.00009 -0.00039 -0.00030 2.10839 A35 2.07523 0.00005 0.00031 0.00000 0.00031 2.07554 A36 2.08319 0.00007 -0.00042 0.00034 -0.00007 2.08311 A37 2.04110 -0.00005 0.00005 0.00006 0.00011 2.04121 A38 2.06086 0.00007 -0.00008 0.00017 0.00009 2.06094 A39 2.16735 -0.00002 0.00010 -0.00030 -0.00020 2.16715 A40 2.12059 -0.00002 -0.00018 -0.00011 -0.00030 2.12030 A41 2.05966 0.00000 -0.00063 0.00026 -0.00037 2.05928 A42 2.11263 -0.00001 0.00010 -0.00025 -0.00015 2.11249 A43 2.10620 0.00001 0.00055 0.00004 0.00060 2.10680 A44 2.19260 0.00002 -0.00020 0.00029 0.00008 2.19268 A45 2.02788 -0.00005 -0.00044 0.00000 -0.00044 2.02744 A46 2.12882 0.00003 -0.00007 0.00019 0.00013 2.12895 A47 1.92802 -0.00008 0.00010 -0.00048 -0.00038 1.92764 A48 1.94679 0.00002 0.00033 -0.00021 0.00012 1.94692 A49 1.99210 0.00006 -0.00020 0.00021 0.00001 1.99211 A50 2.19508 0.00002 -0.00026 0.00019 -0.00007 2.19502 A51 2.09588 -0.00008 0.00045 -0.00039 0.00006 2.09594 A52 1.93152 0.00010 -0.00021 0.00029 0.00008 1.93160 A53 2.10313 -0.00012 0.00021 -0.00044 -0.00023 2.10291 A54 2.24846 0.00002 0.00000 0.00014 0.00015 2.24861 A55 1.99715 -0.00003 0.00023 -0.00020 0.00003 1.99718 A56 2.07822 -0.00002 0.00011 -0.00008 0.00003 2.07825 A57 2.20778 0.00006 -0.00034 0.00028 -0.00006 2.20772 A58 2.11813 0.00005 -0.00030 0.00025 -0.00005 2.11808 A59 2.08790 -0.00001 0.00010 -0.00007 0.00003 2.08793 A60 2.07715 -0.00004 0.00020 -0.00018 0.00002 2.07717 A61 2.10748 0.00002 -0.00011 0.00008 -0.00003 2.10745 A62 2.10243 0.00000 0.00020 -0.00008 0.00012 2.10255 A63 2.07321 -0.00002 -0.00009 -0.00000 -0.00009 2.07312 A64 2.08862 -0.00000 -0.00022 0.00011 -0.00011 2.08851 A65 2.09919 -0.00001 -0.00016 0.00004 -0.00011 2.09908 A66 2.09535 0.00001 0.00038 -0.00016 0.00022 2.09558 A67 2.09695 -0.00000 0.00046 -0.00023 0.00023 2.09718 A68 2.09238 0.00001 -0.00024 0.00015 -0.00009 2.09229 A69 2.09385 -0.00000 -0.00022 0.00008 -0.00014 2.09371 A70 2.08862 -0.00002 -0.00033 0.00011 -0.00022 2.08840 A71 2.09509 0.00002 0.00036 -0.00011 0.00025 2.09534 A72 2.09947 -0.00000 -0.00003 0.00001 -0.00003 2.09945 A73 2.10751 0.00004 0.00001 0.00010 0.00011 2.10762 A74 2.07978 -0.00001 0.00023 -0.00012 0.00011 2.07989 A75 2.09589 -0.00003 -0.00024 0.00002 -0.00023 2.09567 A76 3.14104 0.00004 0.00071 -0.00026 0.00045 3.14150 A77 3.14167 -0.00002 0.00015 -0.00083 -0.00067 3.14099 D1 0.00666 0.00000 0.00073 -0.00041 0.00033 0.00698 D2 3.13129 0.00001 0.00011 0.00029 0.00040 3.13170 D3 -0.00773 0.00000 -0.00071 0.00043 -0.00028 -0.00801 D4 3.12256 0.00000 -0.00026 0.00019 -0.00007 3.12249 D5 -0.85805 0.00003 0.00202 0.00028 0.00231 -0.85574 D6 1.67246 0.00005 0.00153 0.00064 0.00217 1.67463 D7 2.89679 -0.00002 0.00118 0.00031 0.00149 2.89828 D8 -0.00775 0.00001 0.00001 0.00024 0.00024 -0.00750 D9 3.13458 -0.00000 -0.00014 -0.00003 -0.00017 3.13441 D10 0.00615 0.00000 0.00010 0.00004 0.00014 0.00629 D11 -3.13175 -0.00001 -0.00099 0.00035 -0.00063 -3.13239 D12 -0.00179 0.00001 0.00017 0.00040 0.00057 -0.00122 D13 3.12301 -0.00001 0.00056 -0.00090 -0.00034 3.12268 D14 0.00601 -0.00001 -0.00011 -0.00040 -0.00051 0.00551 D15 -3.13630 -0.00000 0.00004 -0.00013 -0.00010 -3.13640 D16 -0.00294 -0.00001 -0.00018 -0.00029 -0.00047 -0.00340 D17 3.13514 0.00000 0.00086 -0.00059 0.00027 3.13541 D18 -3.12543 0.00002 -0.00061 0.00118 0.00057 -3.12486 D19 0.01264 0.00003 0.00043 0.00088 0.00131 0.01395 D20 -0.83128 -0.00000 -0.00309 -0.00002 -0.00311 -0.83439 D21 -2.98371 -0.00003 -0.00377 0.00010 -0.00367 -2.98738 D22 1.22583 0.00001 -0.00393 0.00047 -0.00346 1.22237 D23 2.28950 -0.00003 -0.00261 -0.00162 -0.00424 2.28526 D24 0.13706 -0.00006 -0.00329 -0.00150 -0.00479 0.13227 D25 -1.93658 -0.00002 -0.00345 -0.00113 -0.00458 -1.94116 D26 -0.00359 -0.00001 -0.00054 0.00026 -0.00027 -0.00386 D27 -3.12928 -0.00001 0.00005 -0.00040 -0.00035 -3.12963 D28 -0.00263 0.00001 -0.00003 0.00008 0.00005 -0.00258 D29 -3.13556 0.00001 0.00008 0.00028 0.00036 -3.13520 D30 1.17873 -0.00005 -0.00039 0.00000 -0.00039 1.17834 D31 -1.30927 -0.00008 0.00038 -0.00047 -0.00009 -1.30936 D32 -2.61613 -0.00002 0.00031 -0.00012 0.00019 -2.61594 D33 -2.99463 -0.00001 0.00028 -0.00013 0.00015 -2.99448 D34 0.80055 -0.00004 0.00106 -0.00060 0.00045 0.80100 D35 -0.50630 0.00002 0.00098 -0.00025 0.00073 -0.50557 D36 -0.89714 -0.00001 -0.00012 0.00002 -0.00009 -0.89724 D37 2.89803 -0.00005 0.00066 -0.00045 0.00021 2.89824 D38 1.59118 0.00002 0.00058 -0.00009 0.00049 1.59167 D39 -0.02833 -0.00008 -0.00055 -0.00095 -0.00150 -0.02983 D40 -2.58349 -0.00004 0.00140 -0.00088 0.00052 -2.58297 D41 2.44925 -0.00007 -0.00118 -0.00054 -0.00172 2.44753 D42 -0.10592 -0.00003 0.00077 -0.00046 0.00030 -0.10561 D43 0.07754 0.00003 0.00077 0.00014 0.00091 0.07845 D44 2.67560 -0.00000 0.00018 0.00023 0.00042 2.67602 D45 -2.39928 0.00001 0.00007 0.00019 0.00026 -2.39902 D46 0.19878 -0.00003 -0.00051 0.00028 -0.00023 0.19855 D47 -2.88825 0.00002 0.00377 0.00003 0.00381 -2.88444 D48 0.27197 0.00001 0.00347 -0.00041 0.00306 0.27503 D49 -0.26275 -0.00001 0.00170 0.00011 0.00181 -0.26094 D50 2.89747 -0.00002 0.00140 -0.00034 0.00106 2.89853 D51 2.29438 0.00000 0.00389 0.00007 0.00396 2.29834 D52 -0.82859 -0.00001 0.00359 -0.00038 0.00322 -0.82537 D53 0.04077 -0.00003 -0.00502 -0.00028 -0.00530 0.03547 D54 3.07948 -0.00002 -0.00468 0.00019 -0.00449 3.07500 D55 -2.53594 -0.00001 -0.00302 -0.00016 -0.00317 -2.53911 D56 0.50277 -0.00000 -0.00268 0.00032 -0.00236 0.50041 D57 1.19746 -0.00003 -0.00518 -0.00035 -0.00553 1.19193 D58 -2.04702 -0.00002 -0.00484 0.00012 -0.00471 -2.05173 D59 -0.22852 -0.00002 -0.00059 -0.00098 -0.00157 -0.23009 D60 -2.56774 0.00002 -0.00119 -0.00026 -0.00145 -2.56919 D61 2.28080 -0.00002 0.00164 -0.00094 0.00070 2.28151 D62 -0.05842 0.00002 0.00103 -0.00021 0.00082 -0.05760 D63 3.13039 0.00000 -0.00078 0.00031 -0.00047 3.12992 D64 -0.20509 0.00000 -0.00085 0.00008 -0.00077 -0.20586 D65 -0.03004 0.00002 -0.00048 0.00076 0.00029 -0.02975 D66 2.91767 0.00002 -0.00055 0.00053 -0.00002 2.91765 D67 -2.84459 -0.00003 0.00072 -0.00094 -0.00022 -2.84481 D68 0.46766 0.00000 0.00029 -0.00041 -0.00012 0.46754 D69 0.48715 -0.00001 0.00082 -0.00067 0.00015 0.48730 D70 -2.48378 0.00003 0.00038 -0.00013 0.00024 -2.48353 D71 -0.25350 0.00002 -0.00195 0.00118 -0.00077 -0.25427 D72 2.70596 -0.00001 -0.00150 0.00067 -0.00084 2.70512 D73 2.78466 0.00000 0.00321 -0.00046 0.00275 2.78741 D74 -0.25090 -0.00000 0.00290 -0.00098 0.00193 -0.24898 D75 -0.05140 -0.00006 0.00008 -0.00039 -0.00031 -0.05171 D76 3.07231 -0.00006 -0.00058 0.00035 -0.00022 3.07209 D77 1.28084 0.00006 0.00032 0.00031 0.00064 1.28148 D78 -1.87863 0.00007 -0.00034 0.00105 0.00072 -1.87792 D79 -2.67063 -0.00001 0.00084 -0.00052 0.00031 -2.67032 D80 0.45308 -0.00001 0.00018 0.00022 0.00040 0.45347 D81 0.00759 -0.00000 0.00058 -0.00039 0.00019 0.00779 D82 3.13977 -0.00001 0.00046 -0.00060 -0.00014 3.13962 D83 -3.12150 -0.00000 0.00008 -0.00012 -0.00003 -3.12153 D84 0.01068 -0.00001 -0.00004 -0.00033 -0.00037 0.01031 D85 -2.95321 -0.00000 0.00031 0.00002 0.00033 -2.95288 D86 0.18878 -0.00000 0.00026 0.00010 0.00036 0.18914 D87 0.19819 0.00001 0.00043 0.00025 0.00068 0.19887 D88 -2.94300 0.00001 0.00039 0.00032 0.00071 -2.94228 D89 -3.13225 0.00000 -0.00006 0.00008 0.00002 -3.13223 D90 0.02172 -0.00000 -0.00015 0.00007 -0.00008 0.02165 D91 0.00895 -0.00000 -0.00002 0.00001 -0.00001 0.00894 D92 -3.12027 -0.00000 -0.00011 -0.00000 -0.00011 -3.12038 D93 3.13424 -0.00000 0.00009 -0.00010 -0.00002 3.13423 D94 -0.00637 0.00000 0.00014 -0.00003 0.00012 -0.00626 D95 -0.00696 -0.00000 0.00005 -0.00003 0.00002 -0.00694 D96 3.13561 0.00000 0.00010 0.00005 0.00015 3.13576 D97 -0.00479 -0.00000 -0.00002 -0.00001 -0.00003 -0.00482 D98 -3.14016 -0.00000 -0.00003 0.00001 -0.00002 -3.14018 D99 3.12463 0.00000 0.00007 -0.00000 0.00007 3.12470 D100 -0.01074 0.00000 0.00006 0.00002 0.00007 -0.01066 D101 -0.00146 0.00000 0.00003 0.00003 0.00007 -0.00139 D102 -3.13987 0.00000 -0.00002 0.00011 0.00009 -3.13979 D103 3.13392 0.00000 0.00004 0.00002 0.00006 3.13398 D104 -0.00449 0.00000 -0.00001 0.00009 0.00008 -0.00441 D105 0.00342 -0.00000 -0.00001 -0.00006 -0.00006 0.00336 D106 -3.13996 -0.00000 -0.00005 -0.00001 -0.00005 -3.14002 D107 -3.14136 -0.00000 0.00005 -0.00013 -0.00008 -3.14144 D108 -0.00155 -0.00000 0.00001 -0.00008 -0.00007 -0.00162 D109 0.00085 0.00000 -0.00003 0.00005 0.00002 0.00087 D110 3.14146 -0.00000 -0.00009 -0.00002 -0.00011 3.14134 D111 -3.13895 0.00000 0.00001 0.00000 0.00001 -3.13894 D112 0.00166 -0.00000 -0.00005 -0.00007 -0.00012 0.00153 Item Value Threshold Converged? Maximum Force 0.000311 0.000002 NO RMS Force 0.000064 0.000001 NO Maximum Displacement 0.016030 0.000006 NO RMS Displacement 0.002403 0.000004 NO Predicted change in Energy=-1.720951D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724728 5.243854 7.310960 2 9 0 -1.089550 8.018620 3.900231 3 9 0 3.933325 9.704800 4.040526 4 8 0 3.114397 5.633405 4.849112 5 1 0 3.280168 5.420324 3.909178 6 7 0 5.225857 7.477595 0.927687 7 7 0 4.347862 6.052447 2.433836 8 7 0 4.959529 7.085165 3.062030 9 7 0 2.064663 7.507093 8.471849 10 7 0 -0.537202 9.408294 15.375342 11 6 0 4.531997 6.336533 1.157074 12 6 0 5.472457 7.921863 2.149108 13 6 0 4.959455 7.157860 4.513214 14 6 0 3.560221 6.919129 5.051393 15 6 0 2.448564 8.029434 4.950961 16 6 0 1.088656 7.558773 4.616528 17 6 0 0.146176 8.435401 4.219774 18 6 0 0.389794 9.854212 4.367670 19 6 0 1.679317 10.261408 4.336277 20 6 0 2.689461 9.393566 4.465035 21 6 0 3.116538 7.541217 6.304627 22 6 0 2.335345 6.874909 7.366770 23 6 0 1.064609 5.467491 8.877150 24 6 0 1.343918 6.722018 9.344129 25 6 0 0.941435 7.282796 10.648676 26 6 0 0.408460 6.470837 11.657863 27 6 0 0.024534 7.012380 12.873858 28 6 0 0.175986 8.385678 13.099404 29 6 0 0.713963 9.206730 12.102254 30 6 0 1.092271 8.653986 10.888992 31 6 0 -0.218113 8.951204 14.358116 32 1 0 4.152372 5.697678 0.373112 33 1 0 6.003451 8.823578 2.414425 34 1 0 0.854078 6.506587 4.709747 35 1 0 -0.445456 10.490355 4.655751 36 1 0 3.761308 8.314293 6.709495 37 1 0 0.506439 4.675725 9.354732 38 1 0 0.299608 5.403081 11.504287 39 1 0 -0.385814 6.376593 13.649905 40 1 0 0.831839 10.269720 12.279281 41 1 0 1.509284 9.283402 10.112221 42 1 0 5.356101 8.125758 4.805762 43 1 0 5.602970 6.370209 4.912656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.220397 0.000000 3 F 5.955978 5.300203 0.000000 4 O 2.853704 4.925727 4.230923 0.000000 5 H 3.744684 5.083862 4.335966 0.977936 0.000000 6 N 7.615358 7.000934 4.039907 4.820464 4.111856 7 N 5.596516 5.965031 4.011606 2.744192 1.927740 8 N 5.648696 6.177805 2.978764 2.950557 2.511894 9 N 2.566218 5.577671 5.287574 4.211517 5.162367 10 N 9.353777 11.572141 12.188173 11.763735 12.725924 11 C 6.851643 6.477354 4.474140 4.016855 3.159207 12 C 6.918231 6.792328 3.020804 4.252941 3.763200 13 C 4.685537 6.140612 2.786267 2.416822 2.490762 14 C 3.358754 4.914715 2.986808 1.375778 1.905125 15 C 3.721960 3.690853 2.416662 2.488907 2.929903 16 C 3.608794 2.338615 3.609619 2.804418 3.142616 17 C 4.715212 1.342695 3.998250 4.130082 4.359939 18 C 5.630311 2.403404 3.561735 5.046826 5.312612 19 C 5.833236 3.589827 2.340477 4.872460 5.116760 20 C 5.123485 4.060838 1.350655 3.803537 4.055190 21 C 2.868399 4.868285 3.236415 2.399640 3.203613 22 C 1.742500 5.005484 4.650346 2.913221 3.868262 23 C 1.714270 5.993194 7.041111 4.522637 5.439823 24 C 2.542393 6.102373 6.612883 4.952257 5.914572 25 C 3.988882 7.085749 7.647559 6.409150 7.372877 26 C 4.704638 8.051119 8.994832 7.374448 8.330211 27 C 6.079818 9.098334 10.027738 8.708925 9.669503 28 C 6.765777 9.293067 9.895501 9.180228 10.143447 29 C 6.299407 8.481595 8.695046 8.434382 9.383431 30 C 4.983103 7.348933 7.488477 7.049330 7.997579 31 C 8.196432 10.535486 11.146973 10.608232 11.570886 32 H 7.364315 6.730905 5.436445 4.595226 3.652592 33 H 7.422799 7.291518 2.776001 4.944850 4.607895 34 H 3.019740 2.592151 4.489786 2.427119 2.776111 35 H 6.267823 2.663671 4.491027 6.024941 6.335840 36 H 3.733232 5.613395 3.014381 3.326662 4.055654 37 H 2.446223 6.593459 8.079352 5.293317 6.156465 38 H 4.431740 8.160421 9.349674 7.229623 8.159027 39 H 6.776408 9.911994 11.048623 9.500408 10.451585 40 H 7.123257 8.886375 8.821305 9.050575 9.978456 41 H 4.920511 6.851454 6.551261 6.602968 7.519119 42 H 5.269559 6.509829 2.259038 3.352453 3.526009 43 H 4.696945 6.966497 3.829860 2.596134 2.702712 6 7 8 9 10 6 N 0.000000 7 N 2.251757 0.000000 8 N 2.186401 1.354722 0.000000 9 N 8.179755 6.617144 6.150156 0.000000 10 N 15.674028 14.234048 13.683151 7.618561 0.000000 11 C 1.355022 1.320883 2.090955 7.807938 15.404273 12 C 1.322896 2.200114 1.340367 7.194592 14.603381 13 C 3.609599 2.433063 1.453003 4.916562 12.379964 14 C 4.482318 2.867598 2.437867 3.779143 11.382827 15 C 4.919818 3.721791 3.280953 3.580067 10.930863 16 C 5.543516 4.201855 4.198146 3.977280 11.037038 17 C 6.128490 5.149972 5.131460 4.756311 11.218744 18 C 6.392909 5.818886 5.500436 5.015819 11.055632 19 C 5.652083 5.334395 4.740466 4.983743 11.291665 20 C 4.755741 4.247250 3.528504 4.472551 11.377450 21 C 5.776223 4.326155 3.757530 2.409244 9.955584 22 C 7.083790 5.390780 5.045923 1.301586 8.877318 23 C 9.195132 7.255220 7.183515 2.307456 7.766738 24 C 9.299292 7.564665 7.257361 1.377203 6.865145 25 C 10.625057 8.977811 8.587278 2.459781 5.389386 26 C 11.804980 10.038756 9.745665 3.737315 4.831415 27 C 13.037684 11.340490 10.983235 4.876941 3.509041 28 C 13.208955 11.687722 11.194753 5.074768 2.595048 29 C 12.174483 10.799677 10.210363 4.230011 3.509864 30 C 10.848872 9.426375 8.870075 2.846663 4.832338 31 C 14.566563 13.093486 12.565494 6.476470 1.159955 32 H 2.151285 2.100157 3.131598 8.556989 16.150160 33 H 2.150980 3.228083 2.128672 7.344356 14.529535 34 H 5.861679 4.194346 4.461441 4.076756 11.140488 35 H 7.425562 6.899844 6.584006 5.455562 10.774456 36 H 6.022812 4.872500 4.031189 2.576057 9.735036 37 H 10.056763 8.034345 8.076727 3.350253 7.728786 38 H 11.850570 9.954050 9.788564 4.091206 5.632676 39 H 13.948400 12.178381 11.881829 5.839103 3.491598 40 H 12.488476 11.273003 10.589473 4.862972 3.493125 41 H 10.071222 8.800806 8.151174 2.480834 5.648375 42 H 3.934024 3.307749 2.068986 4.965532 12.169303 43 H 4.153130 2.796572 2.085664 5.145870 12.505977 11 12 13 14 15 11 C 0.000000 12 C 2.093291 0.000000 13 C 3.481519 2.536902 0.000000 14 C 4.055797 3.617371 1.518052 0.000000 15 C 4.647600 4.123818 2.693666 1.574372 0.000000 16 C 5.031728 5.043580 3.892877 2.589765 1.477402 17 C 5.746373 5.737652 4.988575 3.827059 2.449579 18 C 6.311880 5.872772 5.307853 4.374220 2.812219 19 C 5.800841 4.964382 4.519140 3.901284 2.439525 20 C 4.866517 3.908259 3.186467 2.687913 1.467996 21 C 5.472850 4.792033 2.598551 1.467802 1.586492 22 C 6.608741 6.177506 3.887004 2.619781 2.679903 23 C 8.507502 8.409495 6.088604 4.792885 4.888133 24 C 8.794334 8.381694 6.049777 4.835125 4.714818 25 C 10.192059 9.653042 7.335120 6.190305 5.940780 26 C 11.282206 10.870417 8.498798 7.333486 7.181489 27 C 12.572073 12.063469 9.709531 8.584914 8.347612 28 C 12.876066 12.172786 9.905139 8.852926 8.466915 29 C 11.942043 11.106722 8.933958 7.940337 7.452239 30 C 10.578872 9.803449 7.605528 6.571003 6.122893 31 C 14.271215 13.509331 11.267005 10.247938 9.821171 32 H 1.080207 3.137480 4.463626 4.871231 5.412647 33 H 3.151429 1.079555 2.875667 4.068156 4.438682 34 H 5.116394 5.467111 4.161358 2.758645 2.218024 35 H 7.366819 6.921135 6.351292 5.381045 3.810333 36 H 5.944315 4.886631 2.756183 2.176286 2.212891 37 H 9.282511 9.333797 7.030693 5.733863 5.866210 38 H 11.218256 10.982805 8.583037 7.387141 7.379826 39 H 13.425993 12.999058 10.614207 9.476283 9.297161 40 H 12.363843 11.387194 9.329131 8.420980 7.831792 41 H 9.900277 8.998428 6.911620 5.950472 5.393820 42 H 4.146493 2.667007 1.086159 2.177492 2.912754 43 H 3.905446 3.172044 1.092730 2.119760 3.564375 16 17 18 19 20 16 C 0.000000 17 C 1.346908 0.000000 18 C 2.412339 1.447151 0.000000 19 C 2.780586 2.387132 1.352651 0.000000 20 C 2.439670 2.728834 2.347370 1.337954 0.000000 21 C 2.638614 3.737543 4.066556 3.652320 2.645314 22 C 3.096084 4.138984 4.653603 4.591583 3.858639 23 C 4.746255 5.598496 6.327251 6.631668 6.125436 24 C 4.807860 5.534373 5.957024 6.141527 5.723042 25 C 6.040252 6.579645 6.809371 7.018759 6.763754 26 C 7.157281 7.697628 8.037070 8.342010 8.092100 27 C 8.343524 8.771144 8.975782 9.283576 9.136750 28 C 8.571809 8.879819 8.856946 9.086845 9.049073 29 C 7.674129 7.940456 7.768405 7.896496 7.890793 30 C 6.367363 6.739537 6.667958 6.772481 6.660722 31 C 9.926986 10.157989 10.049577 10.283683 10.320985 32 H 5.554872 6.192054 6.884058 6.530720 5.704693 33 H 5.532106 6.141469 6.032456 4.945605 3.938580 34 H 1.082041 2.112232 3.396935 3.862535 3.429747 35 H 3.308960 2.182417 1.088721 2.160820 3.326715 36 H 3.477699 4.391192 4.384359 3.709192 2.711325 37 H 5.576874 6.374383 7.190350 7.600025 7.136718 38 H 7.260222 7.891935 8.411421 8.768540 8.437206 39 H 9.228949 9.666906 9.942599 10.300495 10.145012 40 H 8.132218 8.294005 7.934838 7.988091 8.079657 41 H 5.775284 6.107218 5.880387 5.860626 5.770240 42 H 4.309103 5.251913 5.276712 4.277868 2.972271 43 H 4.677542 5.875517 6.293845 5.555960 4.222509 21 22 23 24 25 21 C 0.000000 22 C 1.477287 0.000000 23 C 3.889553 2.424219 0.000000 24 C 3.612733 2.217262 1.367450 0.000000 25 C 4.865040 3.588908 2.539450 1.475909 0.000000 26 C 6.093976 4.721191 3.028135 2.508294 1.400642 27 C 7.279764 5.973840 4.409322 3.779428 2.421832 28 C 7.451775 6.309385 5.208924 4.270119 2.794339 29 C 6.492980 5.521873 4.950369 3.765354 2.422015 30 C 5.133451 4.137197 3.768557 2.486449 1.400238 31 C 8.829873 7.727229 6.619866 5.705198 4.229431 32 H 6.297178 7.321114 9.050189 9.455994 10.881633 33 H 5.011226 6.463593 8.798993 8.610958 9.787794 34 H 2.955135 3.064243 4.300150 4.665174 5.990076 35 H 4.909584 5.306029 6.732731 6.275597 6.937367 36 H 1.085032 2.130073 4.480535 3.914130 4.953062 37 H 4.932221 3.483289 1.080062 2.211063 2.942844 38 H 6.288337 4.840408 2.737011 2.737967 2.162716 39 H 8.220458 6.865188 5.070442 4.653063 3.404433 40 H 6.954213 6.157763 5.889829 4.632876 3.404791 41 H 4.485114 3.744425 4.035382 2.679179 2.147711 42 H 2.757522 4.153114 6.485328 6.218108 7.371533 43 H 3.080777 4.117617 6.093343 6.156399 7.447459 26 27 28 29 30 26 C 0.000000 27 C 1.385392 0.000000 28 C 2.408049 1.399913 0.000000 29 C 2.788534 2.426078 1.399233 0.000000 30 C 2.413482 2.788301 2.407797 1.385874 0.000000 31 C 3.719702 2.453760 1.435093 2.454175 3.720251 32 H 11.914708 13.230123 13.601305 12.716480 11.344061 33 H 11.058050 12.183088 12.178665 11.044434 9.796261 34 H 6.962483 8.221720 8.624218 7.871440 6.546077 35 H 8.118822 8.936134 8.724169 7.644760 6.677586 36 H 6.255100 7.325151 7.327385 6.258163 4.970649 37 H 2.921719 4.251640 5.281621 5.303013 4.303918 38 H 1.084222 2.131017 3.384607 3.872596 3.402247 39 H 2.146621 1.083909 2.157566 3.407991 3.872194 40 H 3.872586 3.408156 2.156933 1.084058 2.147400 41 H 3.392837 3.871519 3.392175 2.144445 1.083253 42 H 8.612154 9.734444 9.781904 8.715316 7.447480 43 H 8.514158 9.742283 10.026820 9.145412 7.828068 31 32 33 34 35 31 C 0.000000 32 H 15.008895 0.000000 33 H 13.467587 4.167098 0.000000 34 H 10.010833 5.508128 6.095326 0.000000 35 H 9.826320 7.902580 7.027809 4.190718 0.000000 36 H 8.645396 6.866539 4.871775 3.964692 5.162362 37 H 6.621069 9.747139 9.776998 5.004877 7.536343 38 H 4.582745 11.782769 11.263180 6.905862 8.563757 39 H 2.675502 14.047394 13.154712 9.026663 9.890470 40 H 2.676273 13.179012 11.231753 8.453373 7.732941 41 H 4.595855 10.709509 8.925527 6.109560 5.920373 42 H 11.090568 5.195472 2.573812 4.785305 6.266729 43 H 11.391368 4.812898 3.524282 4.755180 7.322914 36 37 38 39 40 36 H 0.000000 37 H 5.552534 0.000000 38 H 6.591552 2.278687 0.000000 39 H 8.314000 4.705058 2.453814 0.000000 40 H 6.589993 6.320732 4.956618 4.303223 0.000000 41 H 4.193964 4.776000 4.296284 4.955415 2.475461 42 H 2.490603 7.491000 8.823340 10.688687 8.995499 43 H 3.224874 6.969788 8.515315 10.592690 9.604012 41 42 43 41 H 0.000000 42 H 6.655572 0.000000 43 H 7.230521 1.776042 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258932 0.0643467 0.0619432 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7931880615 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.7590421883 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000482 0.001172 -0.000817 Rot= 1.000000 -0.000030 0.000023 0.000047 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1800 1309. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1949 1826. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405228 A.U. after 10 cycles NFock= 10 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 -0.000024224 -0.000010190 -0.000047511 2 9 -0.000200601 -0.000108252 -0.000020683 3 9 -0.000201588 -0.000017091 0.000071356 4 8 0.000015219 0.000095241 0.000030985 5 1 0.000019081 -0.000040050 -0.000024819 6 7 0.000024956 0.000012259 -0.000264130 7 7 0.000037445 -0.000017757 0.000165574 8 7 0.000115889 -0.000152195 -0.000186910 9 7 -0.000052122 -0.000013046 0.000093717 10 7 0.000027494 -0.000022792 -0.000036960 11 6 0.000030609 0.000165195 0.000151769 12 6 -0.000130025 -0.000098216 0.000209016 13 6 -0.000287153 0.000061389 -0.000014827 14 6 0.000237774 -0.000167287 -0.000068011 15 6 -0.000075009 0.000146057 0.000199094 16 6 -0.000119304 -0.000007931 -0.000054147 17 6 0.000360736 0.000121007 0.000082724 18 6 -0.000065700 -0.000057113 -0.000081555 19 6 -0.000074739 0.000082793 0.000062029 20 6 0.000275832 0.000001339 -0.000093312 21 6 -0.000155996 -0.000050418 -0.000066845 22 6 0.000015747 -0.000132044 0.000035798 23 6 0.000065685 0.000104441 -0.000024045 24 6 0.000043606 0.000073638 -0.000034629 25 6 0.000004898 0.000109387 0.000015650 26 6 0.000045877 0.000059989 -0.000089333 27 6 0.000009660 0.000150635 0.000045053 28 6 0.000026903 -0.000092023 -0.000078315 29 6 -0.000057599 -0.000017086 0.000134580 30 6 -0.000004990 -0.000235308 -0.000091163 31 6 -0.000069815 0.000068136 0.000123954 32 1 0.000010225 0.000009748 -0.000027424 33 1 0.000016791 0.000015881 -0.000029769 34 1 -0.000010627 -0.000014156 -0.000027624 35 1 0.000030667 0.000023225 -0.000002798 36 1 0.000012199 0.000052339 -0.000001651 37 1 0.000008513 -0.000044480 -0.000025682 38 1 0.000001225 -0.000033010 -0.000008909 39 1 -0.000005094 0.000003872 0.000016888 40 1 -0.000005186 -0.000007553 0.000006999 41 1 0.000014126 0.000015234 -0.000034939 42 1 0.000022862 0.000017685 0.000000418 43 1 0.000065752 -0.000051493 -0.000009614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360736 RMS 0.000097260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222456 RMS 0.000048128 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= -2.21D-06 DEPred=-1.72D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 5.0454D-01 5.3894D-02 Trust test= 1.29D+00 RLast= 1.80D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00151 0.00516 0.01043 0.01090 0.01120 Eigenvalues --- 0.01450 0.01515 0.01615 0.01659 0.01787 Eigenvalues --- 0.01793 0.01811 0.01842 0.01902 0.02081 Eigenvalues --- 0.02100 0.02109 0.02137 0.02154 0.02158 Eigenvalues --- 0.02187 0.02187 0.02212 0.02215 0.02217 Eigenvalues --- 0.02299 0.02367 0.02388 0.02466 0.02486 Eigenvalues --- 0.02515 0.02548 0.02713 0.02864 0.02942 Eigenvalues --- 0.03851 0.04692 0.05231 0.05678 0.06625 Eigenvalues --- 0.06925 0.08990 0.09208 0.10876 0.12373 Eigenvalues --- 0.12850 0.15652 0.15866 0.15977 0.15999 Eigenvalues --- 0.15999 0.16001 0.16006 0.16026 0.16291 Eigenvalues --- 0.16596 0.17581 0.17871 0.20423 0.20914 Eigenvalues --- 0.21994 0.22721 0.22957 0.23276 0.23390 Eigenvalues --- 0.23909 0.24039 0.24272 0.24389 0.24640 Eigenvalues --- 0.24886 0.25000 0.25006 0.25691 0.26334 Eigenvalues --- 0.28976 0.30093 0.30688 0.31142 0.31855 Eigenvalues --- 0.32933 0.33364 0.34154 0.34633 0.34983 Eigenvalues --- 0.35061 0.35122 0.35247 0.35321 0.35369 Eigenvalues --- 0.35408 0.35434 0.35576 0.35704 0.35830 Eigenvalues --- 0.35938 0.35967 0.36430 0.38524 0.40560 Eigenvalues --- 0.41937 0.42543 0.42891 0.45769 0.46452 Eigenvalues --- 0.46921 0.47018 0.47980 0.49192 0.49364 Eigenvalues --- 0.50317 0.51043 0.51777 0.52643 0.54158 Eigenvalues --- 0.54895 0.56690 0.57907 0.58693 0.61987 Eigenvalues --- 0.64094 0.65869 1.29387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.33351670D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.93108 0.03763 -1.28581 -0.18676 0.66377 RFO-DIIS coefs: -0.13998 0.03857 0.01215 -0.08855 0.01789 Iteration 1 RMS(Cart)= 0.00346368 RMS(Int)= 0.00000535 Iteration 2 RMS(Cart)= 0.00000797 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29285 -0.00005 0.00019 -0.00026 -0.00007 3.29278 R2 3.23950 0.00000 -0.00031 0.00020 -0.00012 3.23939 R3 2.53733 0.00022 0.00062 -0.00013 0.00049 2.53782 R4 2.55237 -0.00021 -0.00042 0.00016 -0.00026 2.55211 R5 1.84803 0.00004 -0.00070 0.00050 -0.00020 1.84783 R6 2.59984 -0.00006 0.00001 -0.00020 -0.00019 2.59965 R7 2.56062 -0.00003 0.00048 -0.00031 0.00017 2.56079 R8 2.49991 0.00008 0.00072 -0.00038 0.00034 2.50025 R9 2.56005 -0.00017 -0.00039 0.00012 -0.00027 2.55978 R10 2.49611 0.00005 -0.00013 0.00012 -0.00001 2.49610 R11 2.53293 -0.00008 -0.00058 0.00029 -0.00028 2.53264 R12 2.74578 -0.00001 0.00018 -0.00022 -0.00004 2.74574 R13 2.45964 0.00004 0.00026 -0.00017 0.00009 2.45973 R14 2.60254 -0.00014 0.00002 -0.00012 -0.00010 2.60244 R15 2.19200 -0.00005 0.00015 -0.00013 0.00002 2.19202 R16 2.04129 0.00001 -0.00007 0.00006 -0.00001 2.04128 R17 2.04006 0.00001 -0.00010 0.00007 -0.00003 2.04004 R18 2.86870 -0.00010 -0.00015 -0.00016 -0.00031 2.86840 R19 2.05254 0.00002 -0.00022 0.00011 -0.00010 2.05244 R20 2.06496 0.00007 -0.00017 0.00022 0.00005 2.06501 R21 2.97513 0.00015 0.00186 0.00019 0.00205 2.97718 R22 2.77374 0.00004 -0.00030 0.00002 -0.00028 2.77346 R23 2.79188 0.00004 -0.00075 0.00020 -0.00055 2.79133 R24 2.77411 0.00006 -0.00023 0.00015 -0.00008 2.77403 R25 2.99804 -0.00005 -0.00079 0.00001 -0.00077 2.99726 R26 2.54529 -0.00009 -0.00008 0.00007 -0.00002 2.54527 R27 2.04476 0.00001 -0.00001 0.00002 0.00002 2.04478 R28 2.73472 -0.00003 -0.00033 -0.00017 -0.00050 2.73422 R29 2.55614 -0.00001 0.00065 -0.00015 0.00050 2.55664 R30 2.05738 -0.00001 -0.00014 0.00011 -0.00003 2.05735 R31 2.52837 0.00009 0.00044 -0.00003 0.00041 2.52878 R32 2.79167 -0.00002 0.00011 -0.00009 0.00002 2.79169 R33 2.05041 0.00004 -0.00006 0.00013 0.00007 2.05049 R34 2.58411 0.00002 0.00001 -0.00001 -0.00000 2.58410 R35 2.04102 0.00002 -0.00014 0.00013 -0.00000 2.04102 R36 2.78906 0.00001 0.00011 -0.00007 0.00003 2.78910 R37 2.64683 -0.00005 0.00010 -0.00012 -0.00003 2.64680 R38 2.64607 -0.00017 -0.00020 -0.00004 -0.00023 2.64583 R39 2.61801 0.00011 0.00028 -0.00011 0.00017 2.61818 R40 2.04888 0.00003 -0.00020 0.00019 -0.00001 2.04887 R41 2.64545 -0.00011 -0.00012 -0.00003 -0.00015 2.64530 R42 2.04829 0.00001 -0.00018 0.00014 -0.00004 2.04825 R43 2.64417 -0.00007 0.00002 -0.00008 -0.00007 2.64410 R44 2.71193 0.00011 0.00000 0.00015 0.00015 2.71209 R45 2.61892 0.00014 0.00025 -0.00004 0.00020 2.61913 R46 2.04857 -0.00001 -0.00022 0.00014 -0.00008 2.04850 R47 2.04705 0.00004 -0.00003 0.00008 0.00005 2.04710 A1 1.55436 -0.00008 -0.00012 0.00001 -0.00011 1.55425 A2 1.86504 0.00005 0.00034 0.00026 0.00059 1.86563 A3 1.79461 -0.00017 -0.00071 0.00016 -0.00055 1.79407 A4 1.79397 -0.00009 -0.00017 -0.00020 -0.00037 1.79360 A5 1.91008 0.00006 0.00035 -0.00002 0.00033 1.91041 A6 2.09583 -0.00005 -0.00025 -0.00012 -0.00037 2.09546 A7 2.27711 -0.00002 -0.00012 0.00012 -0.00000 2.27711 A8 1.94949 -0.00001 -0.00020 0.00012 -0.00008 1.94941 A9 1.99998 0.00013 0.00035 0.00012 0.00047 2.00045 A10 2.15932 -0.00009 -0.00016 -0.00020 -0.00036 2.15896 A11 2.12389 -0.00004 -0.00020 0.00008 -0.00012 2.12377 A12 1.92611 0.00006 0.00017 -0.00007 0.00011 1.92622 A13 2.21318 -0.00007 0.00024 -0.00032 -0.00008 2.21310 A14 2.14389 0.00000 -0.00040 0.00039 -0.00002 2.14387 A15 1.92437 0.00004 0.00025 -0.00033 -0.00008 1.92429 A16 1.88975 0.00001 0.00023 -0.00000 0.00023 1.88997 A17 1.90603 -0.00006 -0.00022 -0.00013 -0.00035 1.90569 A18 1.96195 -0.00002 0.00025 0.00010 0.00035 1.96229 A19 1.87535 0.00003 -0.00009 0.00011 0.00001 1.87536 A20 1.90584 -0.00000 -0.00043 0.00024 -0.00019 1.90565 A21 1.97527 -0.00004 0.00026 -0.00029 -0.00003 1.97524 A22 2.00521 0.00005 -0.00040 0.00015 -0.00025 2.00496 A23 2.00828 0.00001 -0.00015 -0.00003 -0.00018 2.00810 A24 2.11450 0.00000 -0.00016 0.00021 0.00005 2.11455 A25 2.11141 0.00005 0.00072 0.00016 0.00088 2.11229 A26 2.02607 -0.00000 -0.00068 -0.00036 -0.00104 2.02504 A27 2.16589 0.00001 -0.00089 0.00034 -0.00055 2.16534 A28 1.95212 -0.00001 0.00014 0.00018 0.00031 1.95243 A29 2.07449 0.00002 0.00116 0.00001 0.00117 2.07566 A30 2.09359 0.00000 0.00048 -0.00027 0.00021 2.09381 A31 2.09836 -0.00002 0.00040 -0.00023 0.00016 2.09852 A32 2.08270 0.00003 -0.00009 0.00021 0.00012 2.08282 A33 2.10199 -0.00001 -0.00029 0.00002 -0.00027 2.10173 A34 2.10839 -0.00009 -0.00063 0.00007 -0.00056 2.10782 A35 2.07554 0.00001 0.00044 -0.00022 0.00022 2.07576 A36 2.08311 0.00008 0.00010 0.00016 0.00026 2.08337 A37 2.04121 -0.00001 0.00030 0.00021 0.00051 2.04172 A38 2.06094 0.00004 0.00014 -0.00008 0.00006 2.06100 A39 2.16715 -0.00004 -0.00041 -0.00017 -0.00058 2.16656 A40 2.12030 -0.00002 -0.00087 0.00008 -0.00079 2.11951 A41 2.05928 0.00004 -0.00055 0.00019 -0.00037 2.05892 A42 2.11249 -0.00003 -0.00040 -0.00001 -0.00042 2.11207 A43 2.10680 -0.00001 0.00110 -0.00018 0.00092 2.10772 A44 2.19268 -0.00001 0.00028 -0.00008 0.00020 2.19288 A45 2.02744 -0.00001 -0.00067 0.00016 -0.00051 2.02692 A46 2.12895 0.00002 0.00011 0.00009 0.00019 2.12914 A47 1.92764 -0.00005 -0.00079 0.00009 -0.00070 1.92694 A48 1.94692 0.00000 0.00021 -0.00016 0.00004 1.94696 A49 1.99211 0.00006 0.00009 0.00001 0.00011 1.99221 A50 2.19502 0.00003 -0.00003 0.00006 0.00003 2.19505 A51 2.09594 -0.00009 -0.00005 -0.00008 -0.00013 2.09581 A52 1.93160 0.00007 0.00024 -0.00009 0.00014 1.93175 A53 2.10291 -0.00008 -0.00058 0.00018 -0.00040 2.10251 A54 2.24861 0.00001 0.00034 -0.00008 0.00026 2.24887 A55 1.99718 -0.00004 -0.00001 -0.00005 -0.00006 1.99712 A56 2.07825 -0.00003 0.00005 -0.00006 -0.00001 2.07824 A57 2.20772 0.00007 -0.00004 0.00011 0.00007 2.20779 A58 2.11808 0.00006 -0.00003 0.00008 0.00005 2.11813 A59 2.08793 -0.00002 0.00005 -0.00006 -0.00001 2.08793 A60 2.07717 -0.00004 -0.00002 -0.00002 -0.00005 2.07713 A61 2.10745 0.00002 -0.00002 0.00002 0.00000 2.10745 A62 2.10255 -0.00002 0.00019 -0.00013 0.00006 2.10261 A63 2.07312 -0.00001 -0.00017 0.00011 -0.00006 2.07306 A64 2.08851 0.00003 -0.00018 0.00016 -0.00002 2.08849 A65 2.09908 0.00000 -0.00019 0.00011 -0.00008 2.09900 A66 2.09558 -0.00003 0.00036 -0.00026 0.00010 2.09568 A67 2.09718 -0.00005 0.00037 -0.00030 0.00006 2.09724 A68 2.09229 0.00003 -0.00012 0.00014 0.00002 2.09232 A69 2.09371 0.00002 -0.00024 0.00016 -0.00008 2.09362 A70 2.08840 0.00003 -0.00038 0.00027 -0.00011 2.08828 A71 2.09534 -0.00002 0.00043 -0.00028 0.00015 2.09549 A72 2.09945 -0.00000 -0.00005 0.00001 -0.00004 2.09941 A73 2.10762 0.00002 0.00024 -0.00012 0.00011 2.10774 A74 2.07989 -0.00002 0.00018 -0.00010 0.00008 2.07997 A75 2.09567 -0.00000 -0.00042 0.00023 -0.00019 2.09548 A76 3.14150 0.00000 0.00064 -0.00035 0.00029 3.14178 A77 3.14099 0.00003 0.00003 0.00044 0.00047 3.14146 D1 0.00698 -0.00001 0.00014 -0.00001 0.00013 0.00711 D2 3.13170 -0.00000 0.00057 -0.00009 0.00048 3.13217 D3 -0.00801 0.00002 -0.00007 -0.00002 -0.00010 -0.00811 D4 3.12249 0.00001 0.00003 0.00007 0.00010 3.12259 D5 -0.85574 0.00002 0.00292 0.00024 0.00317 -0.85258 D6 1.67463 0.00004 0.00245 0.00041 0.00286 1.67749 D7 2.89828 -0.00002 0.00147 0.00041 0.00187 2.90015 D8 -0.00750 -0.00002 0.00003 -0.00052 -0.00050 -0.00800 D9 3.13441 0.00000 -0.00013 0.00006 -0.00008 3.13433 D10 0.00629 0.00001 0.00028 0.00032 0.00060 0.00688 D11 -3.13239 0.00001 -0.00094 0.00101 0.00007 -3.13232 D12 -0.00122 -0.00001 0.00046 -0.00026 0.00020 -0.00102 D13 3.12268 -0.00003 -0.00091 -0.00104 -0.00195 3.12073 D14 0.00551 0.00002 -0.00030 0.00049 0.00019 0.00570 D15 -3.13640 -0.00000 -0.00014 -0.00007 -0.00022 -3.13661 D16 -0.00340 0.00000 -0.00048 -0.00004 -0.00053 -0.00393 D17 3.13541 0.00000 0.00068 -0.00070 -0.00002 3.13539 D18 -3.12486 0.00003 0.00107 0.00084 0.00192 -3.12294 D19 0.01395 0.00002 0.00223 0.00019 0.00242 0.01638 D20 -0.83439 -0.00001 -0.00387 0.00021 -0.00366 -0.83806 D21 -2.98738 -0.00002 -0.00449 0.00029 -0.00420 -2.99158 D22 1.22237 0.00002 -0.00398 0.00008 -0.00390 1.21847 D23 2.28526 -0.00003 -0.00557 -0.00075 -0.00632 2.27894 D24 0.13227 -0.00004 -0.00618 -0.00067 -0.00685 0.12542 D25 -1.94116 -0.00001 -0.00567 -0.00089 -0.00656 -1.94772 D26 -0.00386 0.00001 -0.00017 0.00004 -0.00013 -0.00399 D27 -3.12963 -0.00000 -0.00057 0.00012 -0.00045 -3.13008 D28 -0.00258 0.00000 0.00011 -0.00006 0.00005 -0.00253 D29 -3.13520 0.00001 0.00063 -0.00020 0.00042 -3.13477 D30 1.17834 -0.00003 -0.00053 0.00011 -0.00042 1.17792 D31 -1.30936 -0.00007 0.00006 -0.00003 0.00002 -1.30934 D32 -2.61594 -0.00001 0.00067 -0.00015 0.00052 -2.61542 D33 -2.99448 -0.00001 0.00010 -0.00005 0.00005 -2.99443 D34 0.80100 -0.00004 0.00069 -0.00019 0.00050 0.80150 D35 -0.50557 0.00002 0.00130 -0.00031 0.00099 -0.50458 D36 -0.89724 0.00001 -0.00035 0.00038 0.00003 -0.89720 D37 2.89824 -0.00003 0.00024 0.00024 0.00048 2.89872 D38 1.59167 0.00003 0.00085 0.00012 0.00097 1.59264 D39 -0.02983 -0.00005 -0.00198 -0.00032 -0.00230 -0.03213 D40 -2.58297 -0.00004 0.00072 -0.00066 0.00006 -2.58291 D41 2.44753 -0.00005 -0.00235 -0.00032 -0.00267 2.44486 D42 -0.10561 -0.00003 0.00035 -0.00067 -0.00032 -0.10593 D43 0.07845 0.00003 0.00126 0.00000 0.00126 0.07971 D44 2.67602 -0.00000 0.00089 -0.00023 0.00066 2.67668 D45 -2.39902 0.00002 -0.00011 0.00036 0.00024 -2.39878 D46 0.19855 -0.00001 -0.00048 0.00012 -0.00036 0.19819 D47 -2.88444 0.00000 0.00516 -0.00021 0.00495 -2.87949 D48 0.27503 -0.00000 0.00395 -0.00005 0.00390 0.27893 D49 -0.26094 -0.00000 0.00247 0.00018 0.00265 -0.25829 D50 2.89853 -0.00001 0.00126 0.00034 0.00160 2.90013 D51 2.29834 0.00000 0.00545 -0.00005 0.00540 2.30374 D52 -0.82537 -0.00001 0.00424 0.00011 0.00435 -0.82102 D53 0.03547 -0.00002 -0.00729 0.00018 -0.00711 0.02836 D54 3.07500 -0.00001 -0.00580 0.00024 -0.00557 3.06943 D55 -2.53911 -0.00001 -0.00446 0.00000 -0.00446 -2.54357 D56 0.50041 -0.00000 -0.00297 0.00006 -0.00291 0.49750 D57 1.19193 -0.00001 -0.00772 0.00012 -0.00760 1.18434 D58 -2.05173 -0.00001 -0.00624 0.00018 -0.00605 -2.05778 D59 -0.23009 -0.00003 -0.00240 -0.00038 -0.00278 -0.23287 D60 -2.56919 0.00001 -0.00188 -0.00032 -0.00221 -2.57139 D61 2.28151 -0.00003 0.00073 -0.00047 0.00026 2.28177 D62 -0.05760 0.00001 0.00125 -0.00041 0.00084 -0.05676 D63 3.12992 0.00001 -0.00049 0.00006 -0.00044 3.12948 D64 -0.20586 0.00000 -0.00096 0.00009 -0.00087 -0.20673 D65 -0.02975 0.00002 0.00073 -0.00010 0.00063 -0.02913 D66 2.91765 0.00001 0.00027 -0.00007 0.00020 2.91785 D67 -2.84481 -0.00003 -0.00070 -0.00056 -0.00126 -2.84607 D68 0.46754 -0.00000 -0.00082 -0.00034 -0.00116 0.46638 D69 0.48730 -0.00001 -0.00012 -0.00062 -0.00075 0.48655 D70 -2.48353 0.00002 -0.00025 -0.00040 -0.00065 -2.48418 D71 -0.25427 0.00004 -0.00048 0.00095 0.00046 -0.25380 D72 2.70512 0.00002 -0.00028 0.00072 0.00043 2.70556 D73 2.78741 -0.00001 0.00365 -0.00057 0.00307 2.79049 D74 -0.24898 -0.00002 0.00212 -0.00064 0.00148 -0.24750 D75 -0.05171 -0.00005 -0.00017 -0.00009 -0.00026 -0.05197 D76 3.07209 -0.00004 0.00028 -0.00018 0.00010 3.07219 D77 1.28148 0.00004 0.00133 0.00001 0.00134 1.28282 D78 -1.87792 0.00005 0.00178 -0.00007 0.00171 -1.87621 D79 -2.67032 -0.00002 0.00042 0.00005 0.00047 -2.66985 D80 0.45347 -0.00000 0.00087 -0.00004 0.00083 0.45430 D81 0.00779 -0.00002 -0.00000 0.00005 0.00005 0.00784 D82 3.13962 -0.00002 -0.00056 0.00021 -0.00036 3.13927 D83 -3.12153 -0.00000 -0.00011 -0.00005 -0.00017 -3.12169 D84 0.01031 -0.00001 -0.00067 0.00010 -0.00057 0.00973 D85 -2.95288 0.00000 0.00046 0.00005 0.00051 -2.95238 D86 0.18914 0.00000 0.00049 0.00010 0.00059 0.18973 D87 0.19887 0.00000 0.00104 -0.00011 0.00093 0.19981 D88 -2.94228 0.00000 0.00107 -0.00006 0.00101 -2.94127 D89 -3.13223 0.00000 -0.00001 0.00010 0.00009 -3.13214 D90 0.02165 0.00000 -0.00019 0.00022 0.00004 0.02168 D91 0.00894 0.00000 -0.00004 0.00005 0.00001 0.00895 D92 -3.12038 0.00000 -0.00022 0.00017 -0.00004 -3.12042 D93 3.13423 -0.00000 0.00001 -0.00011 -0.00009 3.13414 D94 -0.00626 0.00000 0.00028 -0.00027 0.00001 -0.00625 D95 -0.00694 -0.00000 0.00004 -0.00006 -0.00002 -0.00696 D96 3.13576 0.00000 0.00030 -0.00022 0.00008 3.13585 D97 -0.00482 0.00000 -0.00004 0.00003 -0.00001 -0.00483 D98 -3.14018 0.00000 -0.00004 0.00002 -0.00002 -3.14020 D99 3.12470 -0.00000 0.00014 -0.00010 0.00004 3.12474 D100 -0.01066 -0.00000 0.00014 -0.00011 0.00004 -0.01063 D101 -0.00139 -0.00000 0.00011 -0.00010 0.00001 -0.00138 D102 -3.13979 -0.00000 0.00014 -0.00010 0.00004 -3.13975 D103 3.13398 -0.00000 0.00011 -0.00009 0.00002 3.13400 D104 -0.00441 0.00000 0.00013 -0.00009 0.00004 -0.00437 D105 0.00336 0.00000 -0.00011 0.00009 -0.00002 0.00334 D106 -3.14002 0.00000 -0.00009 0.00007 -0.00002 -3.14004 D107 -3.14144 -0.00000 -0.00014 0.00009 -0.00004 -3.14148 D108 -0.00162 -0.00000 -0.00012 0.00007 -0.00004 -0.00167 D109 0.00087 0.00000 0.00003 -0.00001 0.00002 0.00089 D110 3.14134 -0.00000 -0.00023 0.00015 -0.00008 3.14126 D111 -3.13894 0.00000 0.00001 0.00001 0.00002 -3.13892 D112 0.00153 -0.00000 -0.00025 0.00017 -0.00008 0.00145 Item Value Threshold Converged? Maximum Force 0.000222 0.000002 NO RMS Force 0.000048 0.000001 NO Maximum Displacement 0.021720 0.000006 NO RMS Displacement 0.003465 0.000004 NO Predicted change in Energy=-1.534991D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725482 5.242902 7.312006 2 9 0 -1.085810 8.018042 3.892550 3 9 0 3.937431 9.706531 4.051244 4 8 0 3.113857 5.633500 4.849340 5 1 0 3.281079 5.419572 3.909965 6 7 0 5.217952 7.480670 0.927432 7 7 0 4.349102 6.050261 2.434516 8 7 0 4.958449 7.084566 3.062043 9 7 0 2.065801 7.506120 8.473028 10 7 0 -0.537887 9.409171 15.375303 11 6 0 4.528880 6.336776 1.157682 12 6 0 5.465530 7.924470 2.149019 13 6 0 4.959703 7.156568 4.513238 14 6 0 3.560885 6.918580 5.052366 15 6 0 2.449096 8.030416 4.953312 16 6 0 1.090105 7.559850 4.616315 17 6 0 0.149111 8.435914 4.214849 18 6 0 0.392121 9.854763 4.360781 19 6 0 1.681819 10.262605 4.333849 20 6 0 2.691326 9.394518 4.468101 21 6 0 3.117312 7.540248 6.305672 22 6 0 2.336343 6.873822 7.367922 23 6 0 1.065276 5.466796 8.878056 24 6 0 1.344807 6.721219 9.345177 25 6 0 0.941930 7.282230 10.649522 26 6 0 0.409196 6.470417 11.658935 27 6 0 0.024797 7.012284 12.874740 28 6 0 0.175564 8.385666 13.099743 29 6 0 0.713275 9.206619 12.102418 30 6 0 1.092043 8.653456 10.889368 31 6 0 -0.218964 8.951568 14.358245 32 1 0 4.149841 5.697345 0.373916 33 1 0 5.993662 8.827892 2.414188 34 1 0 0.854799 6.507895 4.710422 35 1 0 -0.444195 10.491545 4.644257 36 1 0 3.762690 8.312875 6.710533 37 1 0 0.507037 4.674899 9.355341 38 1 0 0.300814 5.402555 11.505799 39 1 0 -0.385361 6.376545 13.650897 40 1 0 0.830641 10.269710 12.278933 41 1 0 1.508797 9.282903 10.112447 42 1 0 5.357747 8.123726 4.806132 43 1 0 5.602914 6.367989 4.911400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224696 0.000000 3 F 5.953929 5.301804 0.000000 4 O 2.853922 4.923281 4.231408 0.000000 5 H 3.744993 5.081542 4.339214 0.977831 0.000000 6 N 7.613654 6.986996 4.043809 4.818777 4.110366 7 N 5.596884 5.961233 4.018904 2.744248 1.927536 8 N 5.648539 6.172050 2.982565 2.950008 2.510927 9 N 2.566310 5.583502 5.281759 4.211442 5.162569 10 N 9.354004 11.579684 12.179951 11.763793 12.726168 11 C 6.850643 6.467682 4.480821 4.015623 3.158059 12 C 6.916299 6.780024 3.021471 4.250958 3.761287 13 C 4.685660 6.138048 2.785819 2.416579 2.489754 14 C 3.358954 4.913834 2.986085 1.375676 1.905360 15 C 3.722538 3.690655 2.416243 2.489563 2.932111 16 C 3.610914 2.338458 3.610375 2.803694 3.143260 17 C 4.719391 1.342954 3.999075 4.128659 4.358956 18 C 5.635321 2.403553 3.561882 5.046346 5.312272 19 C 5.836844 3.590624 2.340271 4.872893 5.117840 20 C 5.124116 4.061121 1.350518 3.803832 4.057034 21 C 2.868396 4.870081 3.232309 2.399293 3.203670 22 C 1.742463 5.009848 4.646297 2.913106 3.868441 23 C 1.714209 5.999275 7.037239 4.522723 5.440030 24 C 2.542463 6.109075 6.607535 4.952295 5.914808 25 C 3.988964 7.092942 7.641174 6.409188 7.373109 26 C 4.704806 8.058966 8.988762 7.374700 8.330577 27 C 6.080054 9.106303 10.021066 8.709213 9.669917 28 C 6.765879 9.300464 9.887956 9.180258 10.143666 29 C 6.299497 8.488307 8.687145 8.434282 9.383583 30 C 4.983035 7.355424 7.480985 7.049099 7.997621 31 C 8.196619 10.542944 11.139114 10.608324 11.571164 32 H 7.363500 6.721493 5.444395 4.594210 3.651788 33 H 7.420117 7.277385 2.771290 4.942407 4.605660 34 H 3.021016 2.591413 4.490924 2.426357 2.777051 35 H 6.274762 2.663635 4.490718 6.025147 6.335752 36 H 3.733192 5.615684 3.007429 3.326271 4.055408 37 H 2.445906 6.599686 8.075789 5.293248 6.156457 38 H 4.432050 8.168541 9.344495 7.230145 8.159593 39 H 6.776604 9.920206 11.042132 9.500740 10.452002 40 H 7.123196 8.892369 8.812729 9.050215 9.978382 41 H 4.920471 6.857039 6.543387 6.602625 7.519115 42 H 5.269906 6.508859 2.256641 3.352333 3.525354 43 H 4.697149 6.964178 3.828782 2.595907 2.700609 6 7 8 9 10 6 N 0.000000 7 N 2.252170 0.000000 8 N 2.186505 1.354578 0.000000 9 N 8.177574 6.617900 6.150112 0.000000 10 N 15.671304 14.234777 13.683197 7.618543 0.000000 11 C 1.355112 1.320877 2.090529 7.806946 15.403002 12 C 1.323075 2.200131 1.340217 7.192097 14.600682 13 C 3.609672 2.432659 1.452981 4.916990 12.380718 14 C 4.480725 2.868519 2.437647 3.779075 11.382706 15 C 4.916959 3.724965 3.281521 3.579134 10.928904 16 C 5.536538 4.202400 4.195920 3.978580 11.037489 17 C 6.116596 5.147897 5.126874 4.761334 11.223855 18 C 6.380662 5.817424 5.496550 5.022739 11.062692 19 C 5.643321 5.335326 4.738537 4.987831 11.294651 20 C 4.752156 4.250616 3.528842 4.471775 11.375196 21 C 5.774227 4.327033 3.757468 2.409205 9.955478 22 C 7.081797 5.391470 5.045835 1.301634 8.877350 23 C 9.193085 7.255560 7.183313 2.307367 7.767025 24 C 9.297120 7.565263 7.257287 1.377152 6.865278 25 C 10.622748 8.978468 8.587278 2.459744 5.389503 26 C 11.802961 10.039387 9.745740 3.737249 4.831628 27 C 13.035583 11.341225 10.983405 4.876951 3.509201 28 C 13.206432 11.688439 11.194833 5.074751 2.595139 29 C 12.171743 10.800470 10.210436 4.230071 3.509731 30 C 10.846138 9.427066 8.870036 2.846627 4.832327 31 C 14.564008 13.094278 12.565647 6.476516 1.159965 32 H 2.151161 2.100078 3.131175 8.556314 16.149120 33 H 2.151086 3.228036 2.128512 7.340621 14.525478 34 H 5.856143 4.195155 4.459781 4.076786 11.139868 35 H 7.412156 6.898090 6.580233 5.465558 10.785901 36 H 6.021180 4.873153 4.031137 2.576174 9.735248 37 H 10.054587 8.034357 8.076334 3.350229 7.729498 38 H 11.848994 9.954714 9.788756 4.091194 5.632890 39 H 13.946425 12.179032 11.881980 5.839047 3.491941 40 H 12.485344 11.273680 10.589382 4.862918 3.492979 41 H 10.068286 8.801587 8.151134 2.480909 5.648230 42 H 3.934129 3.307746 2.069091 4.966334 12.170384 43 H 4.154306 2.794271 2.085412 5.147009 12.508057 11 12 13 14 15 11 C 0.000000 12 C 2.093044 0.000000 13 C 3.481009 2.536742 0.000000 14 C 4.055129 3.615095 1.517890 0.000000 15 C 4.647658 4.119970 2.694517 1.575457 0.000000 16 C 5.028243 5.036352 3.891922 2.589618 1.477111 17 C 5.738904 5.726564 4.986738 3.826740 2.449426 18 C 6.304669 5.861519 5.307194 4.374989 2.812558 19 C 5.797062 4.955485 4.519311 3.902520 2.440311 20 C 4.866750 3.903254 3.186847 2.688451 1.467951 21 C 5.471990 4.789522 2.598930 1.467653 1.586082 22 C 6.607777 6.175162 3.887311 2.619791 2.679695 23 C 8.506326 8.407278 6.088804 4.792874 4.887813 24 C 8.793247 8.379311 6.050177 4.835099 4.714014 25 C 10.190933 9.650595 7.335685 6.190260 5.939541 26 C 11.281222 10.868269 8.499348 7.333536 7.180541 27 C 12.571099 12.061291 9.710244 8.585001 8.346427 28 C 12.874865 12.170242 9.905895 8.852854 8.465193 29 C 11.940774 11.103962 8.934793 7.940229 7.450252 30 C 10.577550 9.800638 7.606215 6.570812 6.120991 31 C 14.270039 13.506798 11.267865 10.247911 9.819360 32 H 1.080200 3.137215 4.463093 4.870953 5.413559 33 H 3.151198 1.079540 2.875483 4.064955 4.432501 34 H 5.113718 5.461347 4.160517 2.758349 2.217847 35 H 7.358653 6.909481 6.351484 5.382685 3.811011 36 H 5.943582 4.884458 2.756446 2.175845 2.212044 37 H 9.281092 9.331529 7.030710 5.733732 5.865914 38 H 11.217524 10.981060 8.583573 7.387367 7.379421 39 H 13.425043 12.997007 10.614847 9.476360 9.296098 40 H 12.362329 11.384090 9.329890 8.420664 7.829340 41 H 9.898909 8.995403 6.912395 5.950253 5.391620 42 H 4.146251 2.666752 1.086103 2.177550 2.913867 43 H 3.904475 3.173682 1.092754 2.119647 3.565388 16 17 18 19 20 16 C 0.000000 17 C 1.346897 0.000000 18 C 2.412283 1.446888 0.000000 19 C 2.781151 2.387500 1.352915 0.000000 20 C 2.439649 2.728720 2.347272 1.338172 0.000000 21 C 2.638917 3.739516 4.070166 3.655128 2.645081 22 C 3.097593 4.143185 4.659281 4.595416 3.858612 23 C 4.748044 5.603617 6.333496 6.635490 6.125255 24 C 4.809398 5.539868 5.964136 6.145601 5.722370 25 C 6.041409 6.585178 6.816780 7.022663 6.762553 26 C 7.158840 7.703586 8.044697 8.346086 8.091142 27 C 8.344837 8.777009 8.983436 9.287472 9.135481 28 C 8.572451 8.885076 8.864232 9.090248 9.047215 29 C 7.674346 7.945188 7.775357 7.899611 7.888650 30 C 6.367666 6.744305 6.674989 6.775841 6.658795 31 C 9.927524 10.163162 10.056763 10.286900 10.318961 32 H 5.552375 6.185335 6.877476 6.527925 5.706024 33 H 5.522877 6.128197 6.018384 4.933102 3.930019 34 H 1.082050 2.112071 3.396740 3.863110 3.429889 35 H 3.309032 2.182206 1.088703 2.160717 3.326558 36 H 3.477859 4.393350 4.388563 3.712156 2.710401 37 H 5.578644 6.379498 7.196515 7.603812 7.136599 38 H 7.262361 7.898242 8.419132 8.772920 8.436795 39 H 9.230433 9.672935 9.950314 10.304469 10.143861 40 H 8.131813 8.297997 7.941135 7.990552 8.076956 41 H 5.775092 6.111285 5.886906 5.863613 5.767971 42 H 4.308916 5.251378 5.277525 4.279054 2.973042 43 H 4.676864 5.874135 6.293897 5.556671 4.223001 21 22 23 24 25 21 C 0.000000 22 C 1.477299 0.000000 23 C 3.889372 2.424013 0.000000 24 C 3.612641 2.217198 1.367449 0.000000 25 C 4.864966 3.588883 2.539510 1.475927 0.000000 26 C 6.093919 4.721168 3.028364 2.508335 1.400628 27 C 7.279770 5.973899 4.409606 3.779545 2.421900 28 C 7.451712 6.309391 5.209034 4.270162 2.794364 29 C 6.492954 5.521933 4.950424 3.765425 2.422078 30 C 5.133343 4.137144 3.768407 2.486354 1.400114 31 C 8.829863 7.727304 6.620074 5.705321 4.229537 32 H 6.296677 7.320451 9.049204 9.455161 10.880746 33 H 5.007501 6.460175 8.795882 8.607470 9.784160 34 H 2.954580 3.064503 4.300856 4.665466 5.990000 35 H 4.914752 5.313911 6.741785 6.286059 6.948687 36 H 1.085070 2.130141 4.480442 3.914189 4.953236 37 H 4.931961 3.483024 1.080061 2.211196 2.943164 38 H 6.288379 4.840458 2.737437 2.738080 2.162734 39 H 8.220417 6.865183 5.070701 4.653118 3.404441 40 H 6.954040 6.157697 5.889738 4.632827 3.404762 41 H 4.485054 3.744452 4.035233 2.679146 2.147668 42 H 2.758372 4.153783 6.485765 6.218814 7.372433 43 H 3.081623 4.118356 6.093986 6.157485 7.448936 26 27 28 29 30 26 C 0.000000 27 C 1.385484 0.000000 28 C 2.408047 1.399833 0.000000 29 C 2.788538 2.426023 1.399198 0.000000 30 C 2.413331 2.788218 2.407780 1.385982 0.000000 31 C 3.719807 2.453778 1.435174 2.454155 3.720311 32 H 11.913930 13.229349 13.600317 12.715454 11.342992 33 H 11.054831 12.179776 12.174848 11.040278 9.792088 34 H 6.962888 8.221886 8.623694 7.870498 6.545158 35 H 8.130403 8.947964 8.735793 7.656039 6.688797 36 H 6.255178 7.325355 7.327672 6.258605 4.971017 37 H 2.922329 4.252305 5.282065 5.303344 4.303996 38 H 1.084218 2.131060 3.384568 3.872594 3.402115 39 H 2.146636 1.083888 2.157538 3.407948 3.872091 40 H 3.872550 3.408107 2.156961 1.084018 2.147441 41 H 3.392760 3.871463 3.392120 2.144448 1.083279 42 H 8.612927 9.735405 9.783028 8.716626 7.448665 43 H 8.515540 9.743987 10.028764 9.147520 7.829905 31 32 33 34 35 31 C 0.000000 32 H 15.007928 0.000000 33 H 13.463749 4.166858 0.000000 34 H 10.010244 5.506322 6.087938 0.000000 35 H 9.837877 7.894640 7.013341 4.190612 0.000000 36 H 8.645750 6.866120 4.868374 3.964117 5.168556 37 H 6.621633 9.745841 9.773945 5.005606 7.545364 38 H 4.582806 11.782221 11.260499 6.906940 8.575174 39 H 2.675587 14.046623 13.151604 9.027035 9.902336 40 H 2.676324 13.177749 11.227147 8.451876 7.743558 41 H 4.595839 10.708424 8.921001 6.108213 5.930944 42 H 11.091794 5.195277 2.573253 4.785041 6.268596 43 H 11.393508 4.811440 3.527021 4.754426 7.324111 36 37 38 39 40 36 H 0.000000 37 H 5.552401 0.000000 38 H 6.591595 2.279579 0.000000 39 H 8.314106 4.705718 2.453761 0.000000 40 H 6.590387 6.320920 4.956577 4.303217 0.000000 41 H 4.194522 4.776027 4.296248 4.955338 2.475347 42 H 2.491331 7.491269 8.823995 10.689519 8.996817 43 H 3.225816 6.970159 8.516479 10.594259 9.606173 41 42 43 41 H 0.000000 42 H 6.656959 0.000000 43 H 7.232525 1.775895 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258419 0.0643511 0.0619452 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7680852739 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.7339401981 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000219 0.001530 -0.000991 Rot= 1.000000 -0.000040 0.000039 0.000059 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2642. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2457 1717. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2642. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1798 1308. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405430 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 -0.000012957 0.000040260 -0.000065041 2 9 -0.000060633 -0.000019866 -0.000001021 3 9 -0.000058587 0.000005982 0.000004404 4 8 0.000006373 0.000135690 0.000136262 5 1 0.000025780 -0.000041224 -0.000123974 6 7 -0.000083906 -0.000060261 0.000039000 7 7 0.000029098 0.000021563 0.000011397 8 7 0.000083110 -0.000051708 0.000080454 9 7 -0.000042250 -0.000037001 0.000018934 10 7 0.000017344 -0.000041589 -0.000066963 11 6 0.000045620 0.000069827 -0.000082464 12 6 -0.000016633 -0.000030553 0.000002598 13 6 -0.000147201 0.000036561 -0.000018726 14 6 0.000071277 -0.000167641 -0.000015762 15 6 -0.000041333 0.000128346 0.000042892 16 6 -0.000062539 -0.000080719 -0.000024955 17 6 0.000141058 0.000075967 0.000050651 18 6 0.000021463 -0.000066032 -0.000057049 19 6 -0.000071531 0.000043909 0.000080896 20 6 0.000097071 -0.000019252 -0.000039482 21 6 -0.000062986 -0.000002735 -0.000023544 22 6 0.000017303 -0.000091737 0.000054019 23 6 0.000051866 0.000037140 0.000011167 24 6 0.000011701 0.000062062 -0.000024751 25 6 0.000001291 0.000024832 0.000010769 26 6 0.000015201 0.000072830 -0.000014525 27 6 0.000031769 0.000063647 -0.000053977 28 6 -0.000003674 -0.000019317 -0.000001559 29 6 -0.000028795 -0.000091295 0.000030997 30 6 -0.000004482 -0.000070435 -0.000027087 31 6 -0.000032424 0.000072336 0.000117439 32 1 0.000001596 -0.000003698 -0.000031072 33 1 0.000013864 0.000021806 -0.000024013 34 1 -0.000007147 -0.000008947 -0.000010639 35 1 -0.000004014 0.000021961 -0.000015291 36 1 0.000005760 0.000034052 0.000022611 37 1 -0.000003889 -0.000024231 0.000004424 38 1 0.000005897 -0.000037561 -0.000015634 39 1 -0.000010389 0.000001299 0.000030186 40 1 -0.000005854 0.000015056 0.000017107 41 1 0.000012957 -0.000001723 -0.000028102 42 1 0.000008369 0.000027865 0.000002220 43 1 0.000045458 -0.000045463 -0.000002790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167641 RMS 0.000053017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132400 RMS 0.000027993 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= -2.02D-06 DEPred=-1.53D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 5.0454D-01 7.2772D-02 Trust test= 1.31D+00 RLast= 2.43D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00143 0.00472 0.01039 0.01090 0.01124 Eigenvalues --- 0.01446 0.01514 0.01575 0.01641 0.01788 Eigenvalues --- 0.01801 0.01822 0.01838 0.01909 0.02074 Eigenvalues --- 0.02100 0.02109 0.02144 0.02154 0.02158 Eigenvalues --- 0.02187 0.02188 0.02212 0.02215 0.02217 Eigenvalues --- 0.02300 0.02350 0.02386 0.02446 0.02502 Eigenvalues --- 0.02517 0.02565 0.02674 0.02866 0.02964 Eigenvalues --- 0.03816 0.04663 0.05243 0.05682 0.06550 Eigenvalues --- 0.07131 0.08782 0.09177 0.10910 0.12244 Eigenvalues --- 0.12821 0.15687 0.15869 0.15985 0.15999 Eigenvalues --- 0.16000 0.16001 0.16007 0.16031 0.16278 Eigenvalues --- 0.16541 0.17609 0.17926 0.20453 0.20924 Eigenvalues --- 0.22025 0.22770 0.22963 0.23220 0.23372 Eigenvalues --- 0.23910 0.24117 0.24337 0.24509 0.24685 Eigenvalues --- 0.24879 0.25000 0.25008 0.25729 0.26300 Eigenvalues --- 0.28621 0.30295 0.30352 0.31003 0.31746 Eigenvalues --- 0.33005 0.33462 0.34162 0.34611 0.34995 Eigenvalues --- 0.35052 0.35102 0.35210 0.35317 0.35371 Eigenvalues --- 0.35401 0.35430 0.35574 0.35697 0.35777 Eigenvalues --- 0.35926 0.35972 0.36659 0.38758 0.40298 Eigenvalues --- 0.41936 0.42552 0.43777 0.45819 0.46465 Eigenvalues --- 0.46651 0.47305 0.47999 0.48815 0.49432 Eigenvalues --- 0.50671 0.50878 0.51923 0.52409 0.54322 Eigenvalues --- 0.55010 0.56487 0.57933 0.59584 0.60602 Eigenvalues --- 0.62940 0.66681 1.29646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.06011994D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10700 0.43221 -0.21622 -0.66306 0.10340 RFO-DIIS coefs: 0.36560 -0.12856 0.02197 0.01752 -0.03986 Iteration 1 RMS(Cart)= 0.00132861 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29278 -0.00006 -0.00001 -0.00011 -0.00012 3.29266 R2 3.23939 0.00003 -0.00013 0.00015 0.00002 3.23940 R3 2.53782 0.00006 0.00043 -0.00020 0.00023 2.53805 R4 2.55211 -0.00005 -0.00037 0.00021 -0.00016 2.55195 R5 1.84783 0.00013 -0.00027 0.00033 0.00006 1.84789 R6 2.59965 -0.00010 -0.00005 -0.00012 -0.00017 2.59948 R7 2.56079 -0.00011 0.00018 -0.00024 -0.00006 2.56073 R8 2.50025 0.00000 0.00038 -0.00026 0.00012 2.50037 R9 2.55978 0.00002 -0.00027 0.00020 -0.00007 2.55971 R10 2.49610 0.00006 -0.00003 0.00008 0.00006 2.49615 R11 2.53264 0.00001 -0.00032 0.00023 -0.00008 2.53256 R12 2.74574 0.00001 0.00012 -0.00011 0.00001 2.74574 R13 2.45973 -0.00002 0.00014 -0.00011 0.00003 2.45976 R14 2.60244 -0.00009 -0.00007 -0.00006 -0.00013 2.60231 R15 2.19202 -0.00008 0.00005 -0.00007 -0.00002 2.19200 R16 2.04128 0.00003 -0.00002 0.00005 0.00003 2.04131 R17 2.04004 0.00002 -0.00003 0.00003 0.00001 2.04004 R18 2.86840 -0.00002 -0.00017 0.00003 -0.00014 2.86825 R19 2.05244 0.00003 -0.00006 0.00007 0.00001 2.05245 R20 2.06501 0.00006 -0.00000 0.00009 0.00008 2.06509 R21 2.97718 0.00008 0.00088 -0.00001 0.00088 2.97806 R22 2.77346 0.00004 -0.00007 0.00003 -0.00004 2.77342 R23 2.79133 0.00004 -0.00020 0.00007 -0.00012 2.79121 R24 2.77403 0.00002 -0.00005 -0.00002 -0.00007 2.77396 R25 2.99726 -0.00001 -0.00045 0.00013 -0.00032 2.99694 R26 2.54527 -0.00002 -0.00011 0.00009 -0.00003 2.54524 R27 2.04478 0.00001 0.00001 -0.00000 0.00001 2.04479 R28 2.73422 -0.00004 -0.00011 -0.00010 -0.00021 2.73401 R29 2.55664 -0.00005 0.00022 -0.00008 0.00014 2.55678 R30 2.05735 0.00001 -0.00008 0.00008 0.00000 2.05735 R31 2.52878 0.00003 0.00025 -0.00006 0.00018 2.52896 R32 2.79169 -0.00001 0.00001 0.00000 0.00001 2.79170 R33 2.05049 0.00004 0.00001 0.00006 0.00006 2.05055 R34 2.58410 0.00001 0.00001 0.00001 0.00002 2.58412 R35 2.04102 0.00002 -0.00003 0.00005 0.00002 2.04104 R36 2.78910 -0.00000 0.00005 -0.00003 0.00002 2.78912 R37 2.64680 -0.00004 0.00001 -0.00005 -0.00004 2.64677 R38 2.64583 -0.00007 -0.00020 0.00006 -0.00014 2.64569 R39 2.61818 0.00003 0.00018 -0.00010 0.00007 2.61826 R40 2.04887 0.00004 -0.00005 0.00009 0.00004 2.04891 R41 2.64530 -0.00005 -0.00012 0.00003 -0.00009 2.64521 R42 2.04825 0.00002 -0.00007 0.00008 0.00002 2.04827 R43 2.64410 -0.00004 -0.00004 -0.00002 -0.00006 2.64404 R44 2.71209 0.00006 0.00009 0.00002 0.00011 2.71220 R45 2.61913 0.00005 0.00019 -0.00008 0.00011 2.61924 R46 2.04850 0.00002 -0.00010 0.00009 -0.00000 2.04849 R47 2.04710 0.00002 0.00002 0.00002 0.00004 2.04714 A1 1.55425 -0.00004 -0.00011 -0.00000 -0.00011 1.55414 A2 1.86563 0.00002 0.00013 0.00016 0.00029 1.86592 A3 1.79407 0.00004 -0.00048 0.00036 -0.00012 1.79395 A4 1.79360 0.00003 -0.00018 0.00017 -0.00002 1.79358 A5 1.91041 -0.00006 0.00021 -0.00021 -0.00000 1.91040 A6 2.09546 0.00005 -0.00004 0.00002 -0.00002 2.09544 A7 2.27711 0.00001 -0.00019 0.00019 0.00000 2.27711 A8 1.94941 0.00002 -0.00009 0.00007 -0.00002 1.94939 A9 2.00045 -0.00003 0.00031 -0.00024 0.00007 2.00052 A10 2.15896 -0.00000 -0.00020 0.00008 -0.00012 2.15884 A11 2.12377 0.00003 -0.00011 0.00016 0.00005 2.12382 A12 1.92622 0.00002 0.00015 -0.00007 0.00008 1.92629 A13 2.21310 -0.00004 -0.00002 -0.00012 -0.00014 2.21296 A14 2.14387 0.00002 -0.00012 0.00019 0.00006 2.14393 A15 1.92429 0.00007 0.00027 -0.00017 0.00011 1.92440 A16 1.88997 -0.00001 0.00002 0.00002 0.00004 1.89001 A17 1.90569 -0.00005 -0.00022 -0.00001 -0.00023 1.90546 A18 1.96229 -0.00003 0.00002 -0.00000 0.00002 1.96231 A19 1.87536 0.00001 0.00013 -0.00001 0.00012 1.87548 A20 1.90565 0.00001 -0.00024 0.00018 -0.00006 1.90559 A21 1.97524 -0.00001 0.00023 -0.00017 0.00006 1.97530 A22 2.00496 0.00002 -0.00003 -0.00005 -0.00008 2.00488 A23 2.00810 0.00001 -0.00023 0.00020 -0.00003 2.00807 A24 2.11455 0.00000 -0.00018 0.00006 -0.00012 2.11443 A25 2.11229 0.00001 0.00032 0.00002 0.00034 2.11264 A26 2.02504 -0.00002 -0.00026 -0.00012 -0.00038 2.02466 A27 2.16534 0.00001 -0.00023 0.00006 -0.00017 2.16517 A28 1.95243 0.00001 -0.00003 0.00016 0.00013 1.95257 A29 2.07566 -0.00000 0.00058 -0.00014 0.00044 2.07610 A30 2.09381 -0.00001 0.00006 -0.00007 -0.00001 2.09380 A31 2.09852 -0.00005 0.00010 -0.00020 -0.00010 2.09841 A32 2.08282 0.00004 -0.00000 0.00014 0.00014 2.08296 A33 2.10173 0.00002 -0.00009 0.00006 -0.00003 2.10170 A34 2.10782 -0.00002 -0.00038 0.00013 -0.00025 2.10757 A35 2.07576 -0.00003 0.00015 -0.00017 -0.00001 2.07575 A36 2.08337 0.00005 0.00020 0.00003 0.00023 2.08361 A37 2.04172 0.00002 0.00003 0.00019 0.00021 2.04193 A38 2.06100 0.00001 0.00016 -0.00012 0.00004 2.06104 A39 2.16656 -0.00002 -0.00022 -0.00003 -0.00025 2.16631 A40 2.11951 -0.00001 -0.00025 -0.00007 -0.00032 2.11918 A41 2.05892 0.00003 -0.00011 0.00004 -0.00007 2.05884 A42 2.11207 -0.00002 -0.00016 0.00001 -0.00014 2.11193 A43 2.10772 -0.00001 0.00033 -0.00006 0.00027 2.10799 A44 2.19288 -0.00001 0.00018 -0.00006 0.00012 2.19299 A45 2.02692 0.00002 -0.00030 0.00018 -0.00012 2.02680 A46 2.12914 0.00000 0.00014 -0.00002 0.00013 2.12927 A47 1.92694 -0.00001 -0.00042 0.00012 -0.00030 1.92664 A48 1.94696 -0.00001 0.00003 -0.00012 -0.00009 1.94686 A49 1.99221 0.00003 0.00009 0.00002 0.00011 1.99232 A50 2.19505 0.00002 0.00004 0.00003 0.00007 2.19511 A51 2.09581 -0.00006 -0.00013 -0.00004 -0.00017 2.09564 A52 1.93175 0.00002 0.00016 -0.00006 0.00010 1.93185 A53 2.10251 -0.00002 -0.00039 0.00019 -0.00020 2.10231 A54 2.24887 -0.00000 0.00023 -0.00013 0.00010 2.24897 A55 1.99712 -0.00003 -0.00005 -0.00002 -0.00007 1.99704 A56 2.07824 -0.00001 -0.00000 -0.00002 -0.00003 2.07821 A57 2.20779 0.00004 0.00005 0.00005 0.00010 2.20789 A58 2.11813 0.00003 0.00005 0.00003 0.00008 2.11821 A59 2.08793 -0.00001 0.00001 -0.00003 -0.00002 2.08791 A60 2.07713 -0.00002 -0.00005 -0.00001 -0.00006 2.07707 A61 2.10745 0.00001 0.00001 0.00002 0.00003 2.10748 A62 2.10261 -0.00002 0.00007 -0.00010 -0.00003 2.10258 A63 2.07306 0.00001 -0.00007 0.00007 -0.00000 2.07306 A64 2.08849 0.00003 -0.00004 0.00008 0.00004 2.08853 A65 2.09900 0.00001 -0.00008 0.00009 0.00001 2.09901 A66 2.09568 -0.00004 0.00012 -0.00017 -0.00005 2.09562 A67 2.09724 -0.00006 0.00010 -0.00018 -0.00008 2.09717 A68 2.09232 0.00003 -0.00001 0.00007 0.00006 2.09238 A69 2.09362 0.00002 -0.00009 0.00011 0.00002 2.09364 A70 2.08828 0.00004 -0.00014 0.00018 0.00004 2.08833 A71 2.09549 -0.00004 0.00017 -0.00020 -0.00003 2.09546 A72 2.09941 -0.00000 -0.00003 0.00002 -0.00001 2.09940 A73 2.10774 -0.00000 0.00013 -0.00010 0.00003 2.10776 A74 2.07997 -0.00002 0.00007 -0.00009 -0.00002 2.07995 A75 2.09548 0.00002 -0.00019 0.00019 -0.00000 2.09547 A76 3.14178 -0.00002 0.00033 -0.00026 0.00007 3.14186 A77 3.14146 -0.00000 0.00003 -0.00008 -0.00005 3.14141 D1 0.00711 -0.00002 -0.00014 -0.00031 -0.00045 0.00667 D2 3.13217 -0.00001 0.00021 -0.00013 0.00007 3.13225 D3 -0.00811 0.00002 0.00019 0.00025 0.00043 -0.00767 D4 3.12259 0.00001 0.00017 0.00003 0.00020 3.12279 D5 -0.85258 0.00001 0.00116 0.00014 0.00131 -0.85127 D6 1.67749 0.00002 0.00112 -0.00005 0.00106 1.67855 D7 2.90015 -0.00001 0.00059 0.00005 0.00065 2.90080 D8 -0.00800 0.00001 -0.00003 0.00035 0.00033 -0.00767 D9 3.13433 0.00001 -0.00005 0.00013 0.00008 3.13441 D10 0.00688 -0.00002 0.00020 -0.00044 -0.00023 0.00665 D11 -3.13232 0.00000 -0.00033 0.00029 -0.00004 -3.13236 D12 -0.00102 -0.00001 0.00027 -0.00016 0.00011 -0.00090 D13 3.12073 -0.00002 -0.00076 -0.00033 -0.00108 3.11965 D14 0.00570 -0.00000 -0.00015 -0.00013 -0.00028 0.00542 D15 -3.13661 0.00000 -0.00013 0.00009 -0.00003 -3.13665 D16 -0.00393 0.00002 -0.00031 0.00039 0.00008 -0.00385 D17 3.13539 -0.00000 0.00019 -0.00030 -0.00010 3.13529 D18 -3.12294 0.00003 0.00085 0.00059 0.00144 -3.12150 D19 0.01638 0.00001 0.00136 -0.00010 0.00126 0.01764 D20 -0.83806 -0.00001 -0.00143 -0.00016 -0.00159 -0.83964 D21 -2.99158 -0.00001 -0.00165 -0.00006 -0.00170 -2.99328 D22 1.21847 0.00001 -0.00124 -0.00028 -0.00152 1.21695 D23 2.27894 -0.00003 -0.00270 -0.00037 -0.00307 2.27587 D24 0.12542 -0.00002 -0.00291 -0.00028 -0.00319 0.12223 D25 -1.94772 -0.00000 -0.00251 -0.00049 -0.00300 -1.95073 D26 -0.00399 0.00002 0.00005 0.00028 0.00032 -0.00367 D27 -3.13008 0.00000 -0.00028 0.00011 -0.00016 -3.13025 D28 -0.00253 0.00000 0.00010 -0.00008 0.00002 -0.00251 D29 -3.13477 -0.00000 0.00031 -0.00022 0.00009 -3.13469 D30 1.17792 -0.00001 -0.00073 -0.00005 -0.00078 1.17714 D31 -1.30934 -0.00003 -0.00075 0.00021 -0.00054 -1.30987 D32 -2.61542 0.00000 -0.00034 0.00011 -0.00023 -2.61565 D33 -2.99443 -0.00000 -0.00050 -0.00014 -0.00064 -2.99507 D34 0.80150 -0.00002 -0.00052 0.00012 -0.00040 0.80110 D35 -0.50458 0.00001 -0.00011 0.00002 -0.00009 -0.50467 D36 -0.89720 -0.00000 -0.00070 0.00007 -0.00063 -0.89783 D37 2.89872 -0.00002 -0.00072 0.00033 -0.00039 2.89833 D38 1.59264 0.00001 -0.00031 0.00023 -0.00008 1.59256 D39 -0.03213 -0.00002 -0.00122 0.00038 -0.00085 -0.03298 D40 -2.58291 -0.00002 -0.00023 0.00014 -0.00009 -2.58300 D41 2.44486 -0.00001 -0.00111 0.00007 -0.00104 2.44381 D42 -0.10593 -0.00002 -0.00012 -0.00017 -0.00028 -0.10621 D43 0.07971 0.00002 0.00047 0.00009 0.00056 0.08027 D44 2.67668 0.00000 0.00025 0.00007 0.00032 2.67700 D45 -2.39878 0.00001 -0.00009 0.00006 -0.00003 -2.39881 D46 0.19819 -0.00001 -0.00031 0.00004 -0.00027 0.19792 D47 -2.87949 -0.00001 0.00160 -0.00012 0.00148 -2.87801 D48 0.27893 -0.00001 0.00095 0.00015 0.00110 0.28003 D49 -0.25829 0.00000 0.00067 0.00007 0.00074 -0.25756 D50 2.90013 0.00000 0.00001 0.00034 0.00035 2.90048 D51 2.30374 0.00000 0.00166 -0.00003 0.00164 2.30538 D52 -0.82102 -0.00000 0.00101 0.00025 0.00125 -0.81977 D53 0.02836 -0.00000 -0.00236 0.00032 -0.00203 0.02633 D54 3.06943 0.00000 -0.00170 0.00025 -0.00145 3.06798 D55 -2.54357 0.00000 -0.00133 0.00018 -0.00115 -2.54472 D56 0.49750 0.00001 -0.00067 0.00010 -0.00057 0.49693 D57 1.18434 0.00000 -0.00253 0.00030 -0.00223 1.18211 D58 -2.05778 0.00000 -0.00187 0.00022 -0.00165 -2.05943 D59 -0.23287 -0.00002 -0.00109 0.00000 -0.00109 -0.23396 D60 -2.57139 0.00000 -0.00078 0.00006 -0.00071 -2.57211 D61 2.28177 -0.00001 -0.00002 -0.00003 -0.00005 2.28172 D62 -0.05676 0.00001 0.00029 0.00004 0.00033 -0.05643 D63 3.12948 0.00000 -0.00008 0.00006 -0.00001 3.12947 D64 -0.20673 0.00000 -0.00018 -0.00001 -0.00020 -0.20693 D65 -0.02913 0.00001 0.00059 -0.00021 0.00038 -0.02875 D66 2.91785 0.00000 0.00048 -0.00029 0.00019 2.91804 D67 -2.84607 -0.00001 -0.00052 -0.00020 -0.00072 -2.84679 D68 0.46638 -0.00001 -0.00029 -0.00039 -0.00069 0.46569 D69 0.48655 -0.00001 -0.00035 -0.00016 -0.00051 0.48604 D70 -2.48418 -0.00000 -0.00013 -0.00035 -0.00048 -2.48466 D71 -0.25380 0.00003 0.00037 0.00034 0.00070 -0.25310 D72 2.70556 0.00003 0.00017 0.00054 0.00071 2.70627 D73 2.79049 -0.00001 0.00086 -0.00037 0.00049 2.79098 D74 -0.24750 -0.00002 0.00018 -0.00029 -0.00011 -0.24761 D75 -0.05197 -0.00002 -0.00043 -0.00019 -0.00062 -0.05260 D76 3.07219 -0.00001 -0.00006 -0.00001 -0.00007 3.07211 D77 1.28282 0.00001 0.00036 -0.00028 0.00008 1.28290 D78 -1.87621 0.00002 0.00073 -0.00010 0.00063 -1.87558 D79 -2.66985 -0.00002 -0.00013 -0.00025 -0.00038 -2.67023 D80 0.45430 -0.00000 0.00024 -0.00007 0.00017 0.45447 D81 0.00784 -0.00002 -0.00021 -0.00015 -0.00036 0.00748 D82 3.13927 -0.00002 -0.00043 0.00000 -0.00043 3.13884 D83 -3.12169 -0.00000 -0.00018 0.00008 -0.00010 -3.12179 D84 0.00973 0.00000 -0.00040 0.00024 -0.00017 0.00957 D85 -2.95238 0.00000 0.00017 0.00005 0.00022 -2.95216 D86 0.18973 0.00000 0.00020 0.00003 0.00023 0.18996 D87 0.19981 -0.00000 0.00040 -0.00012 0.00029 0.20009 D88 -2.94127 -0.00000 0.00043 -0.00013 0.00030 -2.94097 D89 -3.13214 0.00000 0.00001 0.00002 0.00003 -3.13210 D90 0.02168 0.00000 -0.00007 0.00012 0.00005 0.02173 D91 0.00895 0.00000 -0.00002 0.00004 0.00002 0.00897 D92 -3.12042 0.00000 -0.00010 0.00013 0.00004 -3.12038 D93 3.13414 -0.00000 -0.00001 -0.00003 -0.00004 3.13410 D94 -0.00625 -0.00000 0.00011 -0.00013 -0.00002 -0.00627 D95 -0.00696 -0.00000 0.00001 -0.00004 -0.00002 -0.00698 D96 3.13585 -0.00000 0.00014 -0.00014 -0.00001 3.13584 D97 -0.00483 -0.00000 -0.00001 0.00001 -0.00001 -0.00484 D98 -3.14020 0.00000 -0.00002 0.00002 0.00001 -3.14019 D99 3.12474 -0.00000 0.00007 -0.00009 -0.00002 3.12472 D100 -0.01063 -0.00000 0.00007 -0.00008 -0.00001 -0.01064 D101 -0.00138 -0.00000 0.00005 -0.00005 -0.00000 -0.00138 D102 -3.13975 0.00000 0.00008 -0.00006 0.00002 -3.13973 D103 3.13400 -0.00000 0.00005 -0.00006 -0.00001 3.13399 D104 -0.00437 -0.00000 0.00008 -0.00007 0.00001 -0.00436 D105 0.00334 0.00000 -0.00005 0.00005 -0.00000 0.00333 D106 -3.14004 0.00000 -0.00004 0.00004 0.00000 -3.14003 D107 -3.14148 -0.00000 -0.00008 0.00006 -0.00003 -3.14151 D108 -0.00167 -0.00000 -0.00007 0.00005 -0.00002 -0.00169 D109 0.00089 0.00000 0.00002 -0.00001 0.00002 0.00091 D110 3.14126 0.00000 -0.00010 0.00010 -0.00000 3.14126 D111 -3.13892 0.00000 0.00001 0.00000 0.00001 -3.13891 D112 0.00145 0.00000 -0.00012 0.00011 -0.00001 0.00145 Item Value Threshold Converged? Maximum Force 0.000132 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.008940 0.000006 NO RMS Displacement 0.001329 0.000004 NO Predicted change in Energy=-4.862661D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.725008 5.242578 7.311966 2 9 0 -1.084475 8.018270 3.889841 3 9 0 3.938707 9.707334 4.055198 4 8 0 3.113758 5.633582 4.849163 5 1 0 3.281614 5.419401 3.909928 6 7 0 5.214616 7.481660 0.927275 7 7 0 4.350685 6.048730 2.434869 8 7 0 4.958396 7.084133 3.062093 9 7 0 2.066024 7.505553 8.473358 10 7 0 -0.537905 9.409731 15.375256 11 6 0 4.528576 6.336060 1.157922 12 6 0 5.462591 7.925464 2.148850 13 6 0 4.959766 7.156362 4.513281 14 6 0 3.561141 6.918363 5.052692 15 6 0 2.449242 8.030793 4.954181 16 6 0 1.090601 7.560263 4.616010 17 6 0 0.150221 8.436361 4.213230 18 6 0 0.392963 9.855167 4.358939 19 6 0 1.682686 10.263297 4.334018 20 6 0 2.691958 9.394993 4.469596 21 6 0 3.117409 7.539757 6.306052 22 6 0 2.336478 6.873191 7.368249 23 6 0 1.065284 5.466421 8.878235 24 6 0 1.344927 6.720795 9.345446 25 6 0 0.942034 7.281935 10.649743 26 6 0 0.409386 6.470299 11.659316 27 6 0 0.024944 7.012362 12.875065 28 6 0 0.175578 8.385741 13.099869 29 6 0 0.713208 9.206501 12.102386 30 6 0 1.092030 8.653133 10.889378 31 6 0 -0.218964 8.951876 14.358328 32 1 0 4.150193 5.696073 0.374273 33 1 0 5.988931 8.830027 2.413700 34 1 0 0.855042 6.508345 4.709931 35 1 0 -0.443796 10.492100 4.640767 36 1 0 3.762868 8.312263 6.711106 37 1 0 0.507012 4.674462 9.355399 38 1 0 0.301106 5.402379 11.506373 39 1 0 -0.385149 6.376730 13.651356 40 1 0 0.830498 10.269632 12.278706 41 1 0 1.508734 9.282497 10.112332 42 1 0 5.357860 8.123548 4.806034 43 1 0 5.603212 6.367835 4.911293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.225763 0.000000 3 F 5.953238 5.302135 0.000000 4 O 2.854278 4.922620 4.231592 0.000000 5 H 3.745417 5.081068 4.340420 0.977861 0.000000 6 N 7.612826 6.981640 4.045426 4.817697 4.109213 7 N 5.597333 5.961292 4.022509 2.744295 1.927373 8 N 5.648676 6.170419 2.984495 2.949645 2.510330 9 N 2.566355 5.585441 5.279670 4.211509 5.162808 10 N 9.354281 11.582299 12.176712 11.764037 12.726555 11 C 6.850397 6.465257 4.484155 4.015027 3.157327 12 C 6.915574 6.775229 3.021829 4.249874 3.760107 13 C 4.686029 6.137134 2.785653 2.416489 2.489430 14 C 3.359160 4.913630 2.985952 1.375586 1.905500 15 C 3.722607 3.690546 2.416085 2.489825 2.933032 16 C 3.611414 2.338385 3.610558 2.803502 3.143626 17 C 4.720419 1.343077 3.999121 4.128259 4.358860 18 C 5.636549 2.403553 3.561799 5.046268 5.312432 19 C 5.837601 3.590907 2.340186 4.873151 5.118570 20 C 5.124120 4.061148 1.350432 3.803971 4.057863 21 C 2.868392 4.870614 3.230985 2.399175 3.203792 22 C 1.742401 5.011332 4.644977 2.913174 3.868691 23 C 1.714217 6.001456 7.035878 4.523009 5.440442 24 C 2.542563 6.111388 6.605590 4.952509 5.915170 25 C 3.989083 7.095436 7.638759 6.409382 7.373451 26 C 4.705063 8.061798 8.986496 7.375087 8.331093 27 C 6.080332 9.109167 10.018506 8.709587 9.670425 28 C 6.766094 9.303085 9.885030 9.180492 10.144045 29 C 6.299568 8.490551 8.684003 8.434313 9.383774 30 C 4.983014 7.357564 7.478029 7.049061 7.997751 31 C 8.196899 10.545613 11.136042 10.608597 11.571582 32 H 7.363338 6.719640 5.448316 4.593772 3.651278 33 H 7.419153 7.271245 2.769044 4.941190 4.604415 34 H 3.021521 2.591167 4.491235 2.426189 2.777419 35 H 6.276662 2.663492 4.490554 6.025347 6.336014 36 H 3.733212 5.616289 3.005160 3.326184 4.055472 37 H 2.445790 6.601986 8.074556 5.293505 6.156826 38 H 4.432391 8.171553 9.342633 7.230692 8.160251 39 H 6.776941 9.923250 11.039696 9.501222 10.452610 40 H 7.123196 8.894314 8.809269 9.050102 9.978435 41 H 4.920342 6.858746 6.540193 6.602395 7.519071 42 H 5.270417 6.508008 2.255244 3.352280 3.525083 43 H 4.697861 6.963652 3.828280 2.596222 2.700384 6 7 8 9 10 6 N 0.000000 7 N 2.252222 0.000000 8 N 2.186578 1.354541 0.000000 9 N 8.176648 6.618562 6.150220 0.000000 10 N 15.670134 14.235458 13.683264 7.618565 0.000000 11 C 1.355083 1.320907 2.090508 7.806887 15.402897 12 C 1.323140 2.200061 1.340172 7.191133 14.599548 13 C 3.609738 2.432617 1.452985 4.917102 12.380814 14 C 4.479994 2.869258 2.437681 3.779038 11.382636 15 C 4.915772 3.727063 3.282075 3.578734 10.928097 16 C 5.533575 4.203601 4.195378 3.979143 11.037841 17 C 6.112041 5.148519 5.125639 4.762918 11.225497 18 C 6.376378 5.818468 5.495782 5.024764 11.064545 19 C 5.640739 5.337375 4.738688 4.988611 11.294624 20 C 4.751072 4.253113 3.529572 4.471228 11.373902 21 C 5.773465 4.327839 3.757672 2.409107 9.955329 22 C 7.080965 5.392124 5.045982 1.301651 8.877402 23 C 9.192166 7.256026 7.183371 2.307264 7.767315 24 C 9.296182 7.565866 7.257389 1.377085 6.865423 25 C 10.621734 8.979079 8.587359 2.459677 5.389638 26 C 11.802110 10.040020 9.745899 3.737182 4.831752 27 C 13.034670 11.341884 10.983557 4.876912 3.509291 28 C 13.205352 11.689113 11.194931 5.074753 2.595187 29 C 12.170491 10.801095 10.210434 4.230033 3.509738 30 C 10.844886 9.427644 8.870002 2.846534 4.832414 31 C 14.562916 13.094993 12.565766 6.476565 1.159955 32 H 2.151076 2.100147 3.131178 8.556468 16.149272 33 H 2.151074 3.227989 2.128512 7.339134 14.523690 34 H 5.853351 4.196031 4.459195 4.077289 11.140354 35 H 7.407455 6.899027 6.579523 5.468767 10.789330 36 H 6.020812 4.873942 4.031487 2.575965 9.734915 37 H 10.053615 8.034685 8.076326 3.350163 7.730026 38 H 11.848346 9.955353 9.789000 4.091144 5.633033 39 H 13.945626 12.179708 11.882188 5.839020 3.492028 40 H 12.483921 11.274257 10.589283 4.862852 3.492932 41 H 10.066869 8.802123 8.151003 2.480793 5.648299 42 H 3.934121 3.307823 2.069127 4.966625 12.170569 43 H 4.154998 2.793443 2.085284 5.147272 12.508436 11 12 13 14 15 11 C 0.000000 12 C 2.092971 0.000000 13 C 3.480984 2.536707 0.000000 14 C 4.055150 3.614148 1.517815 0.000000 15 C 4.648369 4.118404 2.694765 1.575921 0.000000 16 C 5.027596 5.033344 3.891546 2.589651 1.477045 17 C 5.737261 5.722233 4.985996 3.826667 2.449283 18 C 6.303485 5.857421 5.306888 4.375324 2.812638 19 C 5.797402 4.952587 4.519341 3.903034 2.440550 20 C 4.868000 3.901511 3.186900 2.688712 1.467915 21 C 5.472067 4.788630 2.599096 1.467631 1.585913 22 C 6.607720 6.174300 3.887502 2.619856 2.679643 23 C 8.506109 8.406416 6.088983 4.792934 4.887693 24 C 8.793133 8.378387 6.050339 4.835119 4.713684 25 C 10.190811 9.649599 7.335810 6.190225 5.939015 26 C 11.281180 10.867445 8.499557 7.333608 7.180181 27 C 12.571059 12.060409 9.710440 8.585048 8.345947 28 C 12.874777 12.169190 9.906025 8.852813 8.464501 29 C 11.940593 11.102728 8.934811 7.940056 7.449358 30 C 10.577330 9.799394 7.606203 6.570604 6.120122 31 C 14.269981 13.505738 11.268011 10.247890 9.818641 32 H 1.080214 3.137147 4.463097 4.871198 5.414767 33 H 3.151109 1.079544 2.875513 4.063607 4.429697 34 H 5.112856 5.458651 4.160212 2.758364 2.217877 35 H 7.357130 6.905264 6.351526 5.383381 3.811289 36 H 5.943865 4.883938 2.756648 2.175773 2.211702 37 H 9.280760 9.330655 7.030857 5.733767 5.865828 38 H 11.217562 10.980443 8.583875 7.387560 7.379314 39 H 13.425060 12.996241 10.615101 9.476476 9.295727 40 H 12.362063 11.382680 9.329799 8.420374 7.828244 41 H 9.898605 8.993974 6.912268 5.949913 5.390532 42 H 4.146269 2.666614 1.086109 2.177501 2.913865 43 H 3.904311 3.174440 1.092799 2.119700 3.565781 16 17 18 19 20 16 C 0.000000 17 C 1.346882 0.000000 18 C 2.412336 1.446778 0.000000 19 C 2.781452 2.387621 1.352988 0.000000 20 C 2.439675 2.728575 2.347207 1.338270 0.000000 21 C 2.639056 3.740054 4.071238 3.655820 2.644897 22 C 3.098241 4.144558 4.661049 4.596393 3.858502 23 C 4.748829 5.605368 6.335388 6.636348 6.125017 24 C 4.810089 5.541672 5.966219 6.146366 5.721864 25 C 6.041976 6.586985 6.818887 7.023209 6.761765 26 C 7.159626 7.705632 8.046931 8.346743 8.090491 27 C 8.345527 8.779001 8.985621 9.287958 9.134648 28 C 8.572896 8.886819 8.866246 9.090475 9.046124 29 C 7.674526 7.946625 7.777165 7.899636 7.887361 30 C 6.367850 6.745735 6.676841 6.776005 6.657606 31 C 9.927956 10.164894 10.058736 10.287025 10.317792 32 H 5.552354 6.184378 6.876947 6.528990 5.707900 33 H 5.518705 6.122402 6.012464 4.928046 3.926312 34 H 1.082054 2.112043 3.396752 3.863414 3.429979 35 H 3.309177 2.182134 1.088704 2.160641 3.326544 36 H 3.477922 4.393859 4.389704 3.712713 2.709893 37 H 5.579447 6.381307 7.198425 7.604706 7.136418 38 H 7.263392 7.900490 8.421494 8.773823 8.436431 39 H 9.231255 9.675067 9.952587 10.305053 10.143136 40 H 8.131743 8.299131 7.942665 7.990265 8.075409 41 H 5.774987 6.112357 5.888499 5.863543 5.766554 42 H 4.308468 5.250596 5.277177 4.278812 2.972675 43 H 4.676830 5.873772 6.293907 5.556834 4.223053 21 22 23 24 25 21 C 0.000000 22 C 1.477304 0.000000 23 C 3.889224 2.423839 0.000000 24 C 3.612521 2.217139 1.367458 0.000000 25 C 4.864811 3.588837 2.539591 1.475938 0.000000 26 C 6.093814 4.721151 3.028595 2.508383 1.400609 27 C 7.279658 5.973909 4.409863 3.779627 2.421938 28 C 7.451578 6.309419 5.209242 4.270260 2.794451 29 C 6.492743 5.521902 4.950485 3.765438 2.422083 30 C 5.133093 4.137051 3.768361 2.486285 1.400039 31 C 8.829758 7.727382 6.620356 5.705477 4.229684 32 H 6.296968 7.320578 9.049131 9.455237 10.880833 33 H 5.006080 6.458883 8.794678 8.606087 9.782646 34 H 2.954610 3.065032 4.301694 4.666168 5.990608 35 H 4.916471 5.316539 6.744695 6.289378 6.952229 36 H 1.085104 2.130107 4.480204 3.913944 4.952933 37 H 4.931795 3.482832 1.080070 2.211262 2.943380 38 H 6.288346 4.840465 2.737732 2.738136 2.162715 39 H 8.220343 6.865214 5.071006 4.653215 3.404481 40 H 6.953760 6.157628 5.889750 4.632806 3.404745 41 H 4.484724 3.744317 4.035105 2.679041 2.147605 42 H 2.758711 4.154165 6.486089 6.219132 7.372704 43 H 3.081877 4.118685 6.094421 6.157863 7.449294 26 27 28 29 30 26 C 0.000000 27 C 1.385523 0.000000 28 C 2.408065 1.399784 0.000000 29 C 2.788444 2.425899 1.399166 0.000000 30 C 2.413209 2.788146 2.407832 1.386042 0.000000 31 C 3.719908 2.453829 1.435232 2.454191 3.720426 32 H 11.914078 13.229516 13.600466 12.715526 11.343015 33 H 11.053554 12.178391 12.173195 11.038370 9.790201 34 H 6.963764 8.222683 8.624230 7.870741 6.545368 35 H 8.134054 8.951646 8.739381 7.659451 6.692212 36 H 6.254875 7.325040 7.327370 6.258274 4.970666 37 H 2.922772 4.252790 5.282471 5.303568 4.304087 38 H 1.084237 2.131110 3.384588 3.872519 3.402007 39 H 2.146686 1.083896 2.157470 3.407829 3.872027 40 H 3.872455 3.407985 2.156912 1.084017 2.147487 41 H 3.392666 3.871413 3.392175 2.144517 1.083301 42 H 8.613252 9.735707 9.783276 8.716784 7.448814 43 H 8.515994 9.744443 10.029154 9.147786 7.830124 31 32 33 34 35 31 C 0.000000 32 H 15.008117 0.000000 33 H 13.462056 4.166760 0.000000 34 H 10.010790 5.505972 6.084382 0.000000 35 H 9.841435 7.893641 7.007302 4.190712 0.000000 36 H 8.645467 6.866580 4.867353 3.964123 5.170495 37 H 6.622131 9.745618 9.772785 5.006458 7.548291 38 H 4.582909 11.782418 11.259522 6.908085 8.578851 39 H 2.675594 14.046834 13.150379 9.027983 9.906080 40 H 2.676318 13.177759 11.224983 8.451878 7.746705 41 H 4.595948 10.708386 8.918846 6.108123 5.934100 42 H 11.092043 5.195344 2.573057 4.784714 6.268697 43 H 11.393923 4.811141 3.528333 4.754514 7.324551 36 37 38 39 40 36 H 0.000000 37 H 5.552160 0.000000 38 H 6.591344 2.280121 0.000000 39 H 8.313808 4.706264 2.453825 0.000000 40 H 6.590013 6.321099 4.956501 4.303097 0.000000 41 H 4.194140 4.776021 4.296165 4.955296 2.475403 42 H 2.491768 7.491571 8.824402 10.689866 8.996861 43 H 3.225987 6.970570 8.517013 10.594775 9.606331 41 42 43 41 H 0.000000 42 H 6.657006 0.000000 43 H 7.232621 1.775895 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3258017 0.0643533 0.0619463 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7416786752 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.7075347657 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.001023 0.001074 -0.000683 Rot= 1.000000 -0.000025 0.000016 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1782. 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 3.77D-15 for 1782. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1765 1274. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405481 A.U. after 9 cycles NFock= 9 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 0.000021951 0.000048393 -0.000024659 2 9 0.000001654 0.000015678 0.000000786 3 9 0.000006791 0.000026482 -0.000023207 4 8 -0.000006413 0.000114284 0.000124641 5 1 0.000031065 -0.000032733 -0.000102321 6 7 -0.000022018 -0.000082452 0.000129650 7 7 0.000015968 -0.000015428 -0.000029008 8 7 0.000054026 -0.000015258 0.000112150 9 7 -0.000004522 -0.000035991 -0.000014930 10 7 0.000013180 -0.000036457 -0.000047820 11 6 -0.000012455 0.000058263 -0.000100073 12 6 -0.000017791 0.000049900 -0.000075902 13 6 -0.000036986 0.000010510 -0.000002804 14 6 -0.000004892 -0.000119841 -0.000008467 15 6 -0.000026523 0.000078466 -0.000025179 16 6 -0.000016551 -0.000073350 -0.000007468 17 6 0.000017501 0.000034764 0.000031668 18 6 0.000036370 -0.000043924 -0.000029462 19 6 -0.000044480 0.000020603 0.000056648 20 6 0.000002955 -0.000026996 -0.000003825 21 6 -0.000006134 0.000016057 -0.000018293 22 6 -0.000002752 -0.000032856 0.000020435 23 6 -0.000000441 0.000004273 0.000017419 24 6 0.000000405 0.000022405 -0.000009439 25 6 0.000002069 -0.000018786 0.000009058 26 6 -0.000002591 0.000047212 0.000017763 27 6 0.000028586 0.000004005 -0.000068833 28 6 -0.000006545 0.000009442 0.000025928 29 6 -0.000006672 -0.000078192 -0.000017873 30 6 -0.000004620 0.000015389 0.000006114 31 6 -0.000019350 0.000052923 0.000061141 32 1 0.000000834 -0.000007930 -0.000015915 33 1 0.000009633 0.000015877 -0.000014470 34 1 -0.000003291 -0.000003453 -0.000001034 35 1 -0.000015552 0.000011819 -0.000016512 36 1 0.000002745 0.000012414 0.000022930 37 1 -0.000008367 -0.000010620 0.000014339 38 1 0.000004610 -0.000026391 -0.000012310 39 1 -0.000007619 -0.000002308 0.000021637 40 1 -0.000003574 0.000016833 0.000012678 41 1 0.000007042 -0.000004995 -0.000013348 42 1 0.000004758 0.000009541 -0.000001366 43 1 0.000017993 -0.000027572 -0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129650 RMS 0.000038268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110651 RMS 0.000020183 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= -5.14D-07 DEPred=-4.86D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 9.10D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00147 0.00428 0.01051 0.01090 0.01138 Eigenvalues --- 0.01352 0.01458 0.01541 0.01633 0.01786 Eigenvalues --- 0.01788 0.01822 0.01850 0.01907 0.02064 Eigenvalues --- 0.02099 0.02108 0.02152 0.02154 0.02159 Eigenvalues --- 0.02187 0.02188 0.02213 0.02215 0.02217 Eigenvalues --- 0.02311 0.02371 0.02415 0.02436 0.02486 Eigenvalues --- 0.02521 0.02616 0.02708 0.02884 0.03301 Eigenvalues --- 0.03815 0.04630 0.05242 0.05724 0.06628 Eigenvalues --- 0.07330 0.08687 0.09180 0.10893 0.12129 Eigenvalues --- 0.12865 0.15775 0.15868 0.15987 0.15999 Eigenvalues --- 0.16000 0.16001 0.16005 0.16034 0.16088 Eigenvalues --- 0.16603 0.17664 0.18004 0.20410 0.20919 Eigenvalues --- 0.22021 0.22692 0.22996 0.23046 0.23340 Eigenvalues --- 0.23899 0.24143 0.24245 0.24618 0.24632 Eigenvalues --- 0.24892 0.25000 0.25022 0.25756 0.26238 Eigenvalues --- 0.28556 0.30128 0.30354 0.31134 0.32131 Eigenvalues --- 0.33067 0.33500 0.34149 0.34579 0.35012 Eigenvalues --- 0.35036 0.35099 0.35188 0.35322 0.35373 Eigenvalues --- 0.35401 0.35430 0.35579 0.35703 0.35756 Eigenvalues --- 0.35927 0.35976 0.36715 0.38553 0.40312 Eigenvalues --- 0.41943 0.42553 0.43810 0.45851 0.46392 Eigenvalues --- 0.46683 0.47759 0.48068 0.48456 0.49445 Eigenvalues --- 0.50441 0.51036 0.52193 0.52451 0.54297 Eigenvalues --- 0.55362 0.56039 0.57448 0.59303 0.60574 Eigenvalues --- 0.63024 0.66496 1.28858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.42699486D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08241 0.22675 -0.31021 -0.23482 0.18449 RFO-DIIS coefs: 0.08051 -0.03236 -0.01767 0.00476 0.01614 Iteration 1 RMS(Cart)= 0.00067388 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29266 -0.00004 -0.00010 -0.00002 -0.00012 3.29254 R2 3.23940 0.00003 0.00000 0.00006 0.00006 3.23947 R3 2.53805 -0.00001 0.00021 -0.00014 0.00007 2.53812 R4 2.55195 0.00002 -0.00022 0.00015 -0.00007 2.55187 R5 1.84789 0.00011 0.00002 0.00012 0.00014 1.84803 R6 2.59948 -0.00009 -0.00006 -0.00008 -0.00015 2.59933 R7 2.56073 -0.00008 -0.00002 -0.00010 -0.00012 2.56061 R8 2.50037 -0.00005 0.00009 -0.00011 -0.00002 2.50035 R9 2.55971 0.00007 -0.00011 0.00016 0.00004 2.55975 R10 2.49615 0.00003 0.00003 0.00002 0.00006 2.49621 R11 2.53256 0.00005 -0.00008 0.00012 0.00003 2.53259 R12 2.74574 -0.00001 0.00002 -0.00002 0.00000 2.74575 R13 2.45976 -0.00003 0.00003 -0.00004 -0.00001 2.45975 R14 2.60231 -0.00002 -0.00009 0.00001 -0.00008 2.60223 R15 2.19200 -0.00006 -0.00002 -0.00001 -0.00003 2.19196 R16 2.04131 0.00002 0.00001 0.00002 0.00003 2.04134 R17 2.04004 0.00001 0.00001 0.00001 0.00002 2.04006 R18 2.86825 0.00001 -0.00016 0.00011 -0.00004 2.86821 R19 2.05245 0.00001 0.00003 0.00001 0.00003 2.05248 R20 2.06509 0.00003 0.00007 0.00000 0.00008 2.06517 R21 2.97806 0.00005 0.00027 0.00001 0.00028 2.97834 R22 2.77342 0.00001 0.00005 -0.00002 0.00003 2.77345 R23 2.79121 0.00003 0.00011 -0.00001 0.00010 2.79131 R24 2.77396 0.00002 0.00009 -0.00007 0.00001 2.77397 R25 2.99694 0.00001 -0.00027 0.00015 -0.00012 2.99682 R26 2.54524 0.00001 -0.00008 0.00006 -0.00002 2.54522 R27 2.04479 0.00000 0.00001 -0.00001 0.00000 2.04479 R28 2.73401 -0.00003 0.00001 -0.00004 -0.00003 2.73398 R29 2.55678 -0.00004 -0.00006 -0.00001 -0.00007 2.55671 R30 2.05735 0.00001 -0.00002 0.00003 0.00001 2.05737 R31 2.52896 0.00001 0.00006 -0.00003 0.00003 2.52899 R32 2.79170 -0.00000 -0.00003 0.00004 0.00000 2.79170 R33 2.05055 0.00002 0.00005 0.00000 0.00005 2.05060 R34 2.58412 -0.00000 0.00000 0.00001 0.00001 2.58413 R35 2.04104 0.00002 0.00003 0.00000 0.00003 2.04107 R36 2.78912 -0.00001 0.00001 -0.00001 -0.00000 2.78911 R37 2.64677 -0.00002 -0.00004 -0.00000 -0.00004 2.64673 R38 2.64569 -0.00001 -0.00012 0.00006 -0.00006 2.64563 R39 2.61826 -0.00002 0.00006 -0.00006 0.00000 2.61826 R40 2.04891 0.00003 0.00004 0.00001 0.00005 2.04896 R41 2.64521 -0.00000 -0.00008 0.00004 -0.00004 2.64517 R42 2.04827 0.00002 0.00001 0.00002 0.00004 2.04830 R43 2.64404 -0.00002 -0.00005 0.00001 -0.00004 2.64400 R44 2.71220 0.00002 0.00010 -0.00004 0.00006 2.71226 R45 2.61924 -0.00000 0.00009 -0.00006 0.00004 2.61928 R46 2.04849 0.00002 -0.00000 0.00003 0.00003 2.04853 R47 2.04714 0.00001 0.00004 -0.00001 0.00003 2.04717 A1 1.55414 0.00000 -0.00006 0.00002 -0.00003 1.55410 A2 1.86592 0.00001 0.00014 -0.00006 0.00008 1.86600 A3 1.79395 0.00009 -0.00021 0.00030 0.00009 1.79403 A4 1.79358 0.00003 -0.00015 0.00021 0.00006 1.79364 A5 1.91040 -0.00005 0.00009 -0.00017 -0.00008 1.91033 A6 2.09544 0.00004 0.00001 0.00005 0.00005 2.09549 A7 2.27711 0.00001 -0.00011 0.00012 0.00000 2.27711 A8 1.94939 0.00002 -0.00001 0.00003 0.00002 1.94941 A9 2.00052 -0.00005 0.00020 -0.00027 -0.00007 2.00046 A10 2.15884 0.00002 -0.00017 0.00016 -0.00001 2.15883 A11 2.12382 0.00003 -0.00003 0.00010 0.00008 2.12390 A12 1.92629 -0.00002 0.00007 -0.00007 -0.00000 1.92629 A13 2.21296 -0.00001 -0.00014 0.00002 -0.00011 2.21285 A14 2.14393 0.00003 0.00007 0.00005 0.00012 2.14405 A15 1.92440 0.00002 0.00010 0.00002 0.00012 1.92452 A16 1.89001 -0.00001 -0.00005 0.00001 -0.00004 1.88997 A17 1.90546 -0.00001 -0.00014 0.00001 -0.00013 1.90533 A18 1.96231 -0.00001 -0.00001 -0.00003 -0.00005 1.96227 A19 1.87548 0.00000 0.00017 -0.00007 0.00010 1.87558 A20 1.90559 0.00001 -0.00007 0.00006 -0.00000 1.90559 A21 1.97530 -0.00000 0.00009 -0.00004 0.00006 1.97536 A22 2.00488 -0.00001 0.00008 -0.00007 0.00001 2.00489 A23 2.00807 0.00000 -0.00017 0.00010 -0.00006 2.00801 A24 2.11443 0.00002 -0.00004 0.00005 0.00001 2.11444 A25 2.11264 -0.00000 0.00009 -0.00007 0.00003 2.11267 A26 2.02466 -0.00003 -0.00008 -0.00001 -0.00010 2.02456 A27 2.16517 0.00003 0.00009 0.00005 0.00014 2.16531 A28 1.95257 0.00001 -0.00009 0.00009 0.00001 1.95258 A29 2.07610 -0.00001 0.00022 -0.00015 0.00007 2.07617 A30 2.09380 0.00000 -0.00009 -0.00002 -0.00012 2.09368 A31 2.09841 -0.00003 -0.00004 -0.00010 -0.00014 2.09827 A32 2.08296 0.00002 0.00004 0.00005 0.00009 2.08305 A33 2.10170 0.00001 0.00000 0.00005 0.00005 2.10175 A34 2.10757 0.00001 -0.00015 0.00010 -0.00004 2.10753 A35 2.07575 -0.00003 -0.00001 -0.00009 -0.00010 2.07565 A36 2.08361 0.00002 0.00017 -0.00001 0.00016 2.08377 A37 2.04193 0.00002 -0.00013 0.00013 -0.00001 2.04193 A38 2.06104 -0.00001 0.00015 -0.00011 0.00004 2.06108 A39 2.16631 -0.00001 -0.00007 0.00003 -0.00003 2.16628 A40 2.11918 -0.00000 0.00017 -0.00012 0.00005 2.11923 A41 2.05884 0.00004 0.00013 -0.00000 0.00013 2.05897 A42 2.11193 -0.00003 0.00001 -0.00004 -0.00003 2.11190 A43 2.10799 -0.00001 -0.00014 0.00005 -0.00010 2.10790 A44 2.19299 -0.00003 0.00007 -0.00006 0.00001 2.19300 A45 2.02680 0.00003 -0.00007 0.00011 0.00004 2.02684 A46 2.12927 -0.00001 0.00016 -0.00005 0.00011 2.12938 A47 1.92664 0.00002 -0.00012 0.00010 -0.00002 1.92663 A48 1.94686 -0.00001 -0.00009 -0.00005 -0.00013 1.94673 A49 1.99232 0.00000 0.00006 -0.00001 0.00004 1.99237 A50 2.19511 0.00001 0.00006 0.00000 0.00006 2.19518 A51 2.09564 -0.00001 -0.00012 0.00001 -0.00011 2.09553 A52 1.93185 -0.00002 0.00005 -0.00005 0.00001 1.93185 A53 2.10231 0.00002 -0.00017 0.00013 -0.00004 2.10227 A54 2.24897 0.00000 0.00011 -0.00009 0.00003 2.24899 A55 1.99704 -0.00000 -0.00005 0.00001 -0.00004 1.99701 A56 2.07821 -0.00000 -0.00002 0.00000 -0.00002 2.07819 A57 2.20789 0.00001 0.00007 -0.00001 0.00006 2.20794 A58 2.11821 0.00001 0.00006 -0.00000 0.00005 2.11826 A59 2.08791 -0.00000 -0.00001 -0.00000 -0.00002 2.08789 A60 2.07707 -0.00000 -0.00004 0.00001 -0.00003 2.07703 A61 2.10748 0.00000 0.00002 0.00001 0.00002 2.10751 A62 2.10258 -0.00001 -0.00001 -0.00004 -0.00005 2.10252 A63 2.07306 0.00001 -0.00001 0.00004 0.00003 2.07309 A64 2.08853 0.00002 0.00003 0.00002 0.00005 2.08858 A65 2.09901 0.00001 -0.00001 0.00005 0.00004 2.09905 A66 2.09562 -0.00002 -0.00002 -0.00007 -0.00009 2.09553 A67 2.09717 -0.00003 -0.00005 -0.00005 -0.00011 2.09706 A68 2.09238 0.00002 0.00005 0.00001 0.00006 2.09243 A69 2.09364 0.00001 0.00000 0.00005 0.00005 2.09369 A70 2.08833 0.00003 0.00002 0.00007 0.00009 2.08841 A71 2.09546 -0.00002 -0.00000 -0.00008 -0.00009 2.09537 A72 2.09940 -0.00000 -0.00001 0.00001 -0.00000 2.09940 A73 2.10776 -0.00001 0.00003 -0.00005 -0.00002 2.10774 A74 2.07995 -0.00001 -0.00000 -0.00004 -0.00005 2.07990 A75 2.09547 0.00002 -0.00003 0.00009 0.00007 2.09554 A76 3.14186 -0.00003 0.00002 -0.00012 -0.00010 3.14175 A77 3.14141 0.00000 0.00003 0.00002 0.00006 3.14146 D1 0.00667 -0.00000 -0.00013 0.00009 -0.00004 0.00662 D2 3.13225 -0.00000 0.00008 0.00005 0.00013 3.13238 D3 -0.00767 0.00000 0.00014 -0.00011 0.00004 -0.00763 D4 3.12279 0.00000 0.00015 -0.00010 0.00006 3.12285 D5 -0.85127 0.00000 0.00055 -0.00004 0.00051 -0.85076 D6 1.67855 0.00002 0.00072 -0.00010 0.00062 1.67917 D7 2.90080 0.00001 0.00048 -0.00002 0.00046 2.90126 D8 -0.00767 -0.00002 -0.00014 -0.00007 -0.00021 -0.00788 D9 3.13441 0.00000 -0.00000 0.00003 0.00003 3.13444 D10 0.00665 0.00001 0.00016 0.00011 0.00028 0.00693 D11 -3.13236 0.00001 0.00011 -0.00004 0.00007 -3.13230 D12 -0.00090 -0.00000 0.00005 0.00008 0.00013 -0.00078 D13 3.11965 -0.00001 -0.00075 0.00008 -0.00067 3.11898 D14 0.00542 0.00001 0.00006 -0.00000 0.00005 0.00547 D15 -3.13665 -0.00001 -0.00008 -0.00010 -0.00018 -3.13682 D16 -0.00385 -0.00001 -0.00014 -0.00012 -0.00027 -0.00412 D17 3.13529 0.00000 -0.00009 0.00003 -0.00007 3.13522 D18 -3.12150 0.00000 0.00077 -0.00013 0.00064 -3.12086 D19 0.01764 0.00001 0.00082 0.00002 0.00084 0.01847 D20 -0.83964 -0.00001 -0.00033 -0.00022 -0.00055 -0.84019 D21 -2.99328 -0.00000 -0.00034 -0.00020 -0.00053 -2.99382 D22 1.21695 0.00000 -0.00014 -0.00029 -0.00043 1.21652 D23 2.27587 -0.00002 -0.00132 -0.00021 -0.00153 2.27434 D24 0.12223 -0.00001 -0.00133 -0.00019 -0.00152 0.12071 D25 -1.95073 -0.00001 -0.00114 -0.00028 -0.00142 -1.95214 D26 -0.00367 0.00000 0.00008 -0.00005 0.00004 -0.00363 D27 -3.13025 0.00000 -0.00012 -0.00001 -0.00013 -3.13037 D28 -0.00251 -0.00000 0.00003 -0.00004 -0.00001 -0.00251 D29 -3.13469 -0.00000 0.00008 -0.00009 -0.00001 -3.13470 D30 1.17714 0.00001 -0.00039 0.00004 -0.00035 1.17679 D31 -1.30987 0.00000 -0.00063 0.00015 -0.00048 -1.31035 D32 -2.61565 0.00001 -0.00042 0.00008 -0.00034 -2.61599 D33 -2.99507 0.00000 -0.00040 0.00004 -0.00036 -2.99543 D34 0.80110 -0.00000 -0.00064 0.00016 -0.00048 0.80062 D35 -0.50467 0.00000 -0.00043 0.00008 -0.00035 -0.50502 D36 -0.89783 0.00001 -0.00038 0.00005 -0.00032 -0.89816 D37 2.89833 -0.00000 -0.00061 0.00017 -0.00045 2.89789 D38 1.59256 0.00001 -0.00041 0.00010 -0.00031 1.59225 D39 -0.03298 0.00000 -0.00062 0.00036 -0.00026 -0.03324 D40 -2.58300 -0.00001 -0.00045 0.00010 -0.00035 -2.58335 D41 2.44381 0.00001 -0.00038 0.00026 -0.00012 2.44369 D42 -0.10621 -0.00000 -0.00020 -0.00001 -0.00021 -0.10642 D43 0.08027 0.00001 0.00017 0.00005 0.00022 0.08049 D44 2.67700 -0.00000 -0.00005 0.00004 -0.00002 2.67698 D45 -2.39881 0.00002 0.00011 0.00005 0.00016 -2.39865 D46 0.19792 0.00000 -0.00012 0.00004 -0.00007 0.19784 D47 -2.87801 -0.00002 -0.00013 -0.00016 -0.00029 -2.87830 D48 0.28003 -0.00002 -0.00039 0.00003 -0.00035 0.27967 D49 -0.25756 0.00000 -0.00022 0.00006 -0.00016 -0.25771 D50 2.90048 0.00000 -0.00048 0.00026 -0.00022 2.90026 D51 2.30538 0.00000 -0.00018 -0.00007 -0.00025 2.30513 D52 -0.81977 0.00001 -0.00044 0.00012 -0.00032 -0.82008 D53 0.02633 0.00001 0.00018 0.00022 0.00040 0.02673 D54 3.06798 0.00001 0.00024 0.00023 0.00047 3.06844 D55 -2.54472 0.00000 0.00035 -0.00000 0.00034 -2.54438 D56 0.49693 0.00000 0.00041 0.00000 0.00041 0.49734 D57 1.18211 0.00000 0.00018 0.00018 0.00037 1.18247 D58 -2.05943 0.00001 0.00025 0.00019 0.00044 -2.05899 D59 -0.23396 -0.00001 -0.00034 0.00013 -0.00021 -0.23417 D60 -2.57211 -0.00001 -0.00023 0.00013 -0.00010 -2.57220 D61 2.28172 -0.00001 -0.00027 0.00001 -0.00026 2.28146 D62 -0.05643 -0.00000 -0.00016 0.00002 -0.00015 -0.05658 D63 3.12947 -0.00000 0.00009 -0.00006 0.00002 3.12949 D64 -0.20693 0.00000 0.00013 -0.00001 0.00012 -0.20681 D65 -0.02875 -0.00000 0.00035 -0.00026 0.00009 -0.02866 D66 2.91804 -0.00000 0.00039 -0.00020 0.00019 2.91823 D67 -2.84679 -0.00000 -0.00027 0.00002 -0.00025 -2.84703 D68 0.46569 -0.00000 0.00008 -0.00031 -0.00022 0.46547 D69 0.48604 -0.00001 -0.00029 -0.00006 -0.00035 0.48569 D70 -2.48466 -0.00001 0.00006 -0.00038 -0.00033 -2.48499 D71 -0.25310 0.00002 0.00055 0.00010 0.00065 -0.25244 D72 2.70627 0.00002 0.00020 0.00044 0.00064 2.70691 D73 2.79098 -0.00001 -0.00054 -0.00006 -0.00060 2.79038 D74 -0.24761 -0.00002 -0.00061 -0.00007 -0.00068 -0.24829 D75 -0.05260 -0.00001 -0.00065 -0.00009 -0.00074 -0.05333 D76 3.07211 -0.00000 -0.00042 -0.00013 -0.00055 3.07156 D77 1.28290 -0.00000 -0.00031 -0.00018 -0.00049 1.28241 D78 -1.87558 -0.00000 -0.00008 -0.00022 -0.00030 -1.87588 D79 -2.67023 -0.00000 -0.00043 -0.00012 -0.00055 -2.67079 D80 0.45447 -0.00000 -0.00020 -0.00017 -0.00037 0.45411 D81 0.00748 -0.00000 -0.00013 0.00011 -0.00003 0.00745 D82 3.13884 0.00000 -0.00018 0.00016 -0.00002 3.13882 D83 -3.12179 -0.00000 -0.00014 0.00010 -0.00005 -3.12184 D84 0.00957 0.00000 -0.00019 0.00015 -0.00004 0.00952 D85 -2.95216 0.00000 -0.00000 -0.00002 -0.00002 -2.95218 D86 0.18996 0.00000 0.00002 -0.00002 0.00000 0.18996 D87 0.20009 -0.00000 0.00005 -0.00007 -0.00002 0.20007 D88 -2.94097 -0.00000 0.00007 -0.00007 0.00000 -2.94097 D89 -3.13210 0.00000 0.00002 0.00001 0.00003 -3.13207 D90 0.02173 0.00000 0.00002 0.00004 0.00006 0.02179 D91 0.00897 0.00000 -0.00000 0.00001 0.00001 0.00897 D92 -3.12038 0.00000 -0.00001 0.00004 0.00003 -3.12035 D93 3.13410 -0.00000 -0.00003 -0.00001 -0.00004 3.13406 D94 -0.00627 -0.00000 -0.00002 -0.00004 -0.00006 -0.00632 D95 -0.00698 -0.00000 -0.00001 -0.00001 -0.00001 -0.00699 D96 3.13584 -0.00000 0.00001 -0.00004 -0.00003 3.13581 D97 -0.00484 0.00000 0.00000 0.00000 0.00001 -0.00483 D98 -3.14019 0.00000 -0.00000 0.00001 0.00001 -3.14018 D99 3.12472 -0.00000 0.00001 -0.00003 -0.00002 3.12470 D100 -0.01064 -0.00000 0.00000 -0.00002 -0.00002 -0.01066 D101 -0.00138 -0.00000 -0.00000 -0.00001 -0.00001 -0.00139 D102 -3.13973 -0.00000 0.00002 -0.00003 -0.00001 -3.13974 D103 3.13399 -0.00000 0.00000 -0.00002 -0.00001 3.13397 D104 -0.00436 -0.00000 0.00002 -0.00003 -0.00001 -0.00437 D105 0.00333 0.00000 -0.00001 0.00001 0.00001 0.00334 D106 -3.14003 0.00000 -0.00000 0.00001 0.00001 -3.14002 D107 -3.14151 0.00000 -0.00003 0.00003 0.00000 -3.14150 D108 -0.00169 0.00000 -0.00002 0.00003 0.00001 -0.00168 D109 0.00091 -0.00000 0.00001 -0.00000 0.00001 0.00091 D110 3.14126 0.00000 -0.00000 0.00003 0.00003 3.14129 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00145 0.00000 -0.00001 0.00003 0.00002 0.00147 Item Value Threshold Converged? Maximum Force 0.000111 0.000002 NO RMS Force 0.000020 0.000001 NO Maximum Displacement 0.003304 0.000006 NO RMS Displacement 0.000674 0.000004 NO Predicted change in Energy=-2.008250D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.724065 5.242788 7.311474 2 9 0 -1.084489 8.018330 3.889068 3 9 0 3.938244 9.708001 4.055494 4 8 0 3.113779 5.633689 4.849117 5 1 0 3.282227 5.419222 3.909974 6 7 0 5.214421 7.481514 0.927494 7 7 0 4.352238 6.047767 2.435196 8 7 0 4.958941 7.083818 3.062372 9 7 0 2.065870 7.505402 8.473277 10 7 0 -0.536916 9.409679 15.375616 11 6 0 4.529610 6.335262 1.158182 12 6 0 5.461946 7.925742 2.148994 13 6 0 4.959757 7.156514 4.513539 14 6 0 3.561064 6.918417 5.052666 15 6 0 2.449028 8.030916 4.954058 16 6 0 1.090499 7.560228 4.615427 17 6 0 0.150138 8.436432 4.212870 18 6 0 0.392585 9.855222 4.359052 19 6 0 1.682223 10.263545 4.334834 20 6 0 2.691634 9.395300 4.469915 21 6 0 3.116986 7.539799 6.305927 22 6 0 2.336048 6.873128 7.368056 23 6 0 1.064545 5.466569 8.877875 24 6 0 1.344610 6.720779 9.345284 25 6 0 0.942019 7.281890 10.649685 26 6 0 0.409166 6.470380 11.659224 27 6 0 0.024990 7.012462 12.875052 28 6 0 0.176071 8.385743 13.100031 29 6 0 0.713923 9.206334 12.102560 30 6 0 1.092499 8.652980 10.889446 31 6 0 -0.218212 8.951922 14.358590 32 1 0 4.151941 5.694810 0.374545 33 1 0 5.987310 8.830957 2.413597 34 1 0 0.855071 6.508228 4.708768 35 1 0 -0.444383 10.491985 4.640673 36 1 0 3.762303 8.312350 6.711188 37 1 0 0.506087 4.674659 9.354940 38 1 0 0.300545 5.402484 11.506163 39 1 0 -0.385273 6.376921 13.651353 40 1 0 0.831579 10.269420 12.279005 41 1 0 1.509404 9.282246 10.112408 42 1 0 5.357539 8.123911 4.806087 43 1 0 5.603368 6.368251 4.911921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.225368 0.000000 3 F 5.953329 5.301936 0.000000 4 O 2.854349 4.922769 4.231974 0.000000 5 H 3.745558 5.081733 4.341102 0.977937 0.000000 6 N 7.612468 6.981071 4.046018 4.817289 4.108723 7 N 5.597622 5.962789 4.024186 2.744495 1.927423 8 N 5.648777 6.170881 2.985708 2.949569 2.510115 9 N 2.566329 5.585949 5.279586 4.211409 5.162888 10 N 9.354433 11.583457 12.176256 11.764050 12.726766 11 C 6.850371 6.465954 4.485477 4.014944 3.157127 12 C 6.915286 6.774381 3.022062 4.249477 3.759636 13 C 4.686202 6.137231 2.786285 2.416453 2.489293 14 C 3.359242 4.913748 2.986368 1.375508 1.905540 15 C 3.722451 3.690542 2.416153 2.489900 2.933476 16 C 3.611178 2.338381 3.610555 2.803538 3.144081 17 C 4.719953 1.343116 3.998925 4.128359 4.359505 18 C 5.635972 2.403498 3.561674 5.046424 5.313172 19 C 5.836963 3.590876 2.340147 4.873336 5.119374 20 C 5.123866 4.061100 1.350394 3.804171 4.058514 21 C 2.868381 4.870584 3.231101 2.399075 3.203864 22 C 1.742336 5.011478 4.645062 2.913096 3.868776 23 C 1.714252 6.001502 7.035855 4.523072 5.440625 24 C 2.542603 6.111829 6.605476 4.952499 5.915320 25 C 3.989134 7.096127 7.638503 6.409345 7.373589 26 C 4.705197 8.062411 8.986283 7.375130 8.331284 27 C 6.080461 9.109919 10.018187 8.709607 9.670607 28 C 6.766229 9.304077 9.884632 9.180497 10.144240 29 C 6.299571 8.491589 8.683501 8.434189 9.383863 30 C 4.982988 7.358489 7.477582 7.048920 7.997821 31 C 8.197071 10.546702 11.135599 10.608625 11.571804 32 H 7.363415 6.720923 5.449840 4.593833 3.651247 33 H 7.418855 7.269644 2.768340 4.940795 4.603971 34 H 3.021683 2.591179 4.491244 2.426165 2.777606 35 H 6.276098 2.663384 4.490488 6.025529 6.336755 36 H 3.733225 5.616244 3.005247 3.326127 4.055548 37 H 2.445812 6.601956 8.074550 5.293603 6.157027 38 H 4.432531 8.171971 9.342527 7.230768 8.160442 39 H 6.777141 9.923978 11.039448 9.501322 10.452857 40 H 7.123197 8.895491 8.808671 9.049955 9.978516 41 H 4.920217 6.859718 6.539628 6.602138 7.519046 42 H 5.270670 6.507825 2.255467 3.352241 3.524951 43 H 4.698246 6.963936 3.828842 2.596455 2.700416 6 7 8 9 10 6 N 0.000000 7 N 2.252145 0.000000 8 N 2.186581 1.354563 0.000000 9 N 8.176355 6.618958 6.150243 0.000000 10 N 15.669842 14.235897 13.683204 7.618599 0.000000 11 C 1.355019 1.320938 2.090598 7.807039 15.403154 12 C 1.323129 2.200035 1.340189 7.190728 14.599039 13 C 3.609736 2.432676 1.452987 4.916893 12.380424 14 C 4.479700 2.869694 2.437764 3.778986 11.382580 15 C 4.915532 3.728237 3.282550 3.578810 10.928208 16 C 5.532972 4.204746 4.195687 3.979618 11.038597 17 C 6.111671 5.150096 5.126187 4.763183 11.226137 18 C 6.376533 5.820377 5.496695 5.024777 11.064681 19 C 5.641461 5.339512 4.739905 4.988110 11.293916 20 C 4.751398 4.254840 3.530553 4.471040 11.373568 21 C 5.773229 4.328345 3.757841 2.409031 9.955235 22 C 7.080678 5.392527 5.046075 1.301646 8.877446 23 C 9.191846 7.256365 7.183446 2.307204 7.767460 24 C 9.295878 7.566247 7.257422 1.377042 6.865510 25 C 10.621406 8.979448 8.587329 2.459624 5.389728 26 C 11.801817 10.040374 9.745903 3.737137 4.831782 27 C 13.034352 11.342235 10.983517 4.876863 3.509304 28 C 13.205047 11.689534 11.194885 5.074760 2.595204 29 C 12.170110 10.801473 10.210301 4.229967 3.509821 30 C 10.844495 9.428010 8.869878 2.846447 4.832526 31 C 14.562621 13.095437 12.565718 6.476601 1.159938 32 H 2.151029 2.100233 3.131294 8.556833 16.149853 33 H 2.151013 3.228014 2.128601 7.338563 14.522892 34 H 5.852285 4.196585 4.459111 4.078225 11.141710 35 H 7.407610 6.900925 6.580466 5.468994 10.789762 36 H 6.020802 4.874471 4.031761 2.575657 9.734461 37 H 10.053292 8.034996 8.076408 3.350128 7.730253 38 H 11.848071 9.955654 9.789032 4.091092 5.633083 39 H 13.945368 12.180088 11.882207 5.839010 3.491948 40 H 12.483530 11.274661 10.589122 4.862801 3.492983 41 H 10.066401 8.802451 8.150791 2.480641 5.648453 42 H 3.934037 3.307890 2.069110 4.966480 12.170158 43 H 4.155273 2.793242 2.085223 5.146869 12.507689 11 12 13 14 15 11 C 0.000000 12 C 2.092985 0.000000 13 C 3.481077 2.536725 0.000000 14 C 4.055263 3.613774 1.517792 0.000000 15 C 4.648950 4.117902 2.694884 1.576071 0.000000 16 C 5.027979 5.032538 3.891597 2.589747 1.477098 17 C 5.738102 5.721511 4.986084 3.826753 2.449224 18 C 6.304813 5.857104 5.307160 4.375520 2.812664 19 C 5.799150 4.952729 4.519713 3.903230 2.440504 20 C 4.869247 3.901398 3.187232 2.688950 1.467922 21 C 5.472266 4.788307 2.599110 1.467645 1.585848 22 C 6.607839 6.173964 3.887470 2.619874 2.679668 23 C 8.506172 8.406099 6.089008 4.792984 4.887639 24 C 8.793264 8.378005 6.050200 4.835110 4.713710 25 C 10.190954 9.649146 7.335545 6.190163 5.939048 26 C 11.281321 10.867066 8.499381 7.333608 7.180220 27 C 12.571206 12.059970 9.710179 8.585008 8.345978 28 C 12.874996 12.168701 9.905680 8.852757 8.464580 29 C 11.940767 11.102122 8.934322 7.939885 7.449381 30 C 10.577478 9.798798 7.605741 6.570427 6.120128 31 C 14.270231 13.505238 11.267648 10.247843 9.818740 32 H 1.080231 3.137170 4.463229 4.871465 5.415647 33 H 3.151103 1.079554 2.875653 4.063147 4.428707 34 H 5.112613 5.457571 4.160149 2.758426 2.217982 35 H 7.358444 6.904982 6.351870 5.383653 3.811416 36 H 5.944200 4.883837 2.756722 2.175831 2.211652 37 H 9.280796 9.330366 7.030928 5.733837 5.865769 38 H 11.217655 10.980141 8.583803 7.387602 7.379344 39 H 13.425242 12.995887 10.614931 9.476508 9.295801 40 H 12.362271 11.382014 9.329229 8.420171 7.828276 41 H 9.898713 8.993256 6.911658 5.949620 5.390482 42 H 4.146317 2.666517 1.086127 2.177462 2.913757 43 H 3.904433 3.174829 1.092840 2.119787 3.565962 16 17 18 19 20 16 C 0.000000 17 C 1.346872 0.000000 18 C 2.412428 1.446760 0.000000 19 C 2.781509 2.387573 1.352952 0.000000 20 C 2.439733 2.728499 2.347221 1.338285 0.000000 21 C 2.639102 3.739923 4.071101 3.655481 2.644759 22 C 3.098461 4.144553 4.660905 4.595959 3.858369 23 C 4.748952 5.605221 6.334948 6.635640 6.124741 24 C 4.810488 5.541832 5.966037 6.145712 5.721604 25 C 6.042499 6.587308 6.818796 7.022500 6.761450 26 C 7.160102 7.705884 8.046735 8.345985 8.090178 27 C 8.346062 8.779336 8.985469 9.287156 9.134288 28 C 8.573574 8.887344 8.866283 9.089737 9.045781 29 C 7.675196 7.947189 7.777289 7.898915 7.886971 30 C 6.368471 6.746229 6.676924 6.775296 6.657225 31 C 9.928684 10.165484 10.058817 10.286287 10.317445 32 H 5.553133 6.185762 6.878813 6.531212 5.709481 33 H 5.517388 6.120916 6.011228 4.927194 3.925355 34 H 1.082055 2.112064 3.396846 3.863472 3.430044 35 H 3.309334 2.182147 1.088711 2.160596 3.326631 36 H 3.477993 4.393714 4.389532 3.712270 2.709689 37 H 5.579519 6.381106 7.197917 7.603973 7.136143 38 H 7.263755 7.900607 8.421196 8.773079 8.436153 39 H 9.231797 9.675392 9.952412 10.304266 10.142819 40 H 8.132477 8.299804 7.942917 7.989586 8.075009 41 H 5.775606 6.112901 5.888692 5.862864 5.766123 42 H 4.308331 5.250391 5.277125 4.278792 2.972623 43 H 4.677040 5.873990 6.294194 5.557132 4.223338 21 22 23 24 25 21 C 0.000000 22 C 1.477305 0.000000 23 C 3.889179 2.423775 0.000000 24 C 3.612450 2.217113 1.367461 0.000000 25 C 4.864692 3.588801 2.539628 1.475936 0.000000 26 C 6.093745 4.721145 3.028706 2.508401 1.400589 27 C 7.279554 5.973894 4.409975 3.779647 2.421939 28 C 7.451473 6.309441 5.209373 4.270330 2.794524 29 C 6.492534 5.521836 4.950492 3.765411 2.422057 30 C 5.132871 4.136965 3.768343 2.486241 1.400006 31 C 8.829667 7.727432 6.620528 5.705581 4.229790 32 H 6.297334 7.320867 9.049350 9.455574 10.881219 33 H 5.005605 6.458441 8.794294 8.605568 9.782009 34 H 2.954880 3.065657 4.302370 4.667131 5.991712 35 H 4.916484 5.316534 6.744297 6.289344 6.952341 36 H 1.085129 2.130032 4.480056 3.913668 4.952535 37 H 4.931764 3.482776 1.080087 2.211294 2.943476 38 H 6.288315 4.840455 2.737828 2.738133 2.162686 39 H 8.220303 6.865249 5.071174 4.653275 3.404510 40 H 6.953530 6.157569 5.889765 4.632793 3.404734 41 H 4.484388 3.744150 4.035017 2.678945 2.147560 42 H 2.758765 4.154220 6.486195 6.219058 7.372479 43 H 3.081862 4.118601 6.094484 6.157597 7.448815 26 27 28 29 30 26 C 0.000000 27 C 1.385525 0.000000 28 C 2.408085 1.399765 0.000000 29 C 2.788345 2.425788 1.399144 0.000000 30 C 2.413140 2.788100 2.407891 1.386061 0.000000 31 C 3.719978 2.453883 1.435266 2.454236 3.720523 32 H 11.914439 13.229913 13.600980 12.716017 11.343460 33 H 11.053037 12.177775 12.172452 11.037460 9.789324 34 H 6.964848 8.223836 8.625509 7.871967 6.546535 35 H 8.133997 8.951669 8.739677 7.659917 6.692616 36 H 6.254553 7.324645 7.326920 6.257693 4.970083 37 H 2.922966 4.252994 5.282685 5.303648 4.304140 38 H 1.084264 2.131153 3.384634 3.872447 3.401949 39 H 2.146729 1.083915 2.157413 3.407722 3.872000 40 H 3.872372 3.407878 2.156852 1.084033 2.147518 41 H 3.392603 3.871382 3.392254 2.144588 1.083316 42 H 8.613132 9.735480 9.782927 8.716268 7.448338 43 H 8.515648 9.743960 10.028508 9.146949 7.829351 31 32 33 34 35 31 C 0.000000 32 H 15.008682 0.000000 33 H 13.461277 4.166741 0.000000 34 H 10.012126 5.506040 6.082989 0.000000 35 H 9.841791 7.895500 7.006109 4.190887 0.000000 36 H 8.645016 6.867050 4.867124 3.964409 5.170497 37 H 6.622394 9.745791 9.772454 5.007063 7.547780 38 H 4.583008 11.782683 11.259151 6.909034 8.578630 39 H 2.675579 14.047249 13.149877 9.029149 9.906038 40 H 2.676291 13.178316 11.223948 8.453142 7.747369 41 H 4.596067 10.708813 8.917791 6.109228 5.934698 42 H 11.091659 5.195437 2.573040 4.784571 6.268766 43 H 11.393231 4.811230 3.529015 4.754701 7.324891 36 37 38 39 40 36 H 0.000000 37 H 5.552041 0.000000 38 H 6.591121 2.280293 0.000000 39 H 8.313493 4.706526 2.453918 0.000000 40 H 6.589374 6.321190 4.956445 4.302977 0.000000 41 H 4.193393 4.776008 4.296097 4.955284 2.475500 42 H 2.491926 7.491727 8.824419 10.689742 8.996223 43 H 3.225896 6.970720 8.516846 10.594412 9.605364 41 42 43 41 H 0.000000 42 H 6.656344 0.000000 43 H 7.231664 1.775943 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257488 0.0643531 0.0619471 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7062191368 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6720763668 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000843 0.000484 -0.000297 Rot= 1.000000 -0.000010 -0.000002 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1045 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2700 1723. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405505 A.U. after 7 cycles NFock= 7 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 0.000012149 0.000036013 -0.000000151 2 9 0.000018555 0.000019027 0.000001132 3 9 0.000029335 0.000012468 -0.000022286 4 8 -0.000011104 0.000064830 0.000040146 5 1 0.000020967 -0.000021056 -0.000040365 6 7 -0.000017773 -0.000025002 0.000096675 7 7 -0.000004324 -0.000031726 -0.000015630 8 7 0.000008605 0.000009973 0.000064402 9 7 0.000008322 -0.000013887 -0.000021140 10 7 0.000001974 -0.000017452 -0.000016505 11 6 -0.000001297 0.000020651 -0.000048801 12 6 0.000012417 0.000046120 -0.000072505 13 6 0.000009418 0.000004993 -0.000001042 14 6 -0.000017787 -0.000055956 0.000011636 15 6 -0.000016078 0.000037864 -0.000048224 16 6 0.000010574 -0.000039605 0.000001669 17 6 -0.000030362 0.000008698 0.000010917 18 6 0.000017062 -0.000027115 -0.000005635 19 6 -0.000011048 0.000026260 0.000021996 20 6 -0.000028845 -0.000042131 0.000015252 21 6 0.000024351 0.000017684 -0.000006029 22 6 0.000002035 -0.000002593 -0.000000588 23 6 -0.000012322 -0.000016597 0.000017744 24 6 -0.000007060 -0.000003101 -0.000002661 25 6 -0.000000229 -0.000026997 0.000003967 26 6 -0.000008530 0.000011296 0.000023456 27 6 0.000012759 -0.000024870 -0.000041217 28 6 -0.000006554 0.000015411 0.000022839 29 6 0.000005668 -0.000032612 -0.000028801 30 6 -0.000002452 0.000043211 0.000017284 31 6 0.000000084 0.000018661 0.000007828 32 1 -0.000001182 -0.000003544 -0.000000347 33 1 0.000004559 0.000005774 -0.000003723 34 1 0.000001105 0.000000171 0.000002620 35 1 -0.000014133 0.000001154 -0.000010706 36 1 -0.000002522 -0.000000543 0.000011838 37 1 -0.000003601 -0.000001227 0.000011294 38 1 0.000002394 -0.000009044 -0.000004694 39 1 -0.000002397 -0.000003877 0.000006829 40 1 -0.000001540 0.000008699 0.000004067 41 1 0.000000300 -0.000003474 0.000000189 42 1 0.000002869 -0.000000306 -0.000003178 43 1 -0.000004364 -0.000006245 0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096675 RMS 0.000022865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056654 RMS 0.000011801 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= -2.36D-07 DEPred=-2.01D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 4.21D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00158 0.00392 0.01059 0.01090 0.01130 Eigenvalues --- 0.01195 0.01457 0.01526 0.01646 0.01787 Eigenvalues --- 0.01788 0.01815 0.01850 0.01908 0.02057 Eigenvalues --- 0.02098 0.02107 0.02153 0.02158 0.02167 Eigenvalues --- 0.02187 0.02188 0.02212 0.02216 0.02217 Eigenvalues --- 0.02312 0.02358 0.02385 0.02436 0.02478 Eigenvalues --- 0.02520 0.02599 0.02786 0.02934 0.03450 Eigenvalues --- 0.03827 0.04658 0.05231 0.05744 0.06713 Eigenvalues --- 0.07379 0.08745 0.09199 0.10771 0.12093 Eigenvalues --- 0.12992 0.15663 0.15867 0.15932 0.15994 Eigenvalues --- 0.15999 0.16001 0.16007 0.16015 0.16200 Eigenvalues --- 0.16612 0.17745 0.17889 0.20361 0.20941 Eigenvalues --- 0.21994 0.22765 0.22883 0.23210 0.23373 Eigenvalues --- 0.23824 0.24070 0.24281 0.24591 0.24712 Eigenvalues --- 0.24898 0.25000 0.25017 0.25792 0.26389 Eigenvalues --- 0.29252 0.30232 0.30364 0.31196 0.32763 Eigenvalues --- 0.32889 0.33283 0.34170 0.34662 0.34995 Eigenvalues --- 0.35074 0.35163 0.35189 0.35336 0.35370 Eigenvalues --- 0.35411 0.35436 0.35603 0.35668 0.35730 Eigenvalues --- 0.35924 0.35971 0.36399 0.39264 0.40716 Eigenvalues --- 0.41955 0.42376 0.42559 0.45800 0.46525 Eigenvalues --- 0.46840 0.47516 0.47882 0.48783 0.49376 Eigenvalues --- 0.50088 0.51102 0.51935 0.52968 0.54026 Eigenvalues --- 0.54884 0.56543 0.57216 0.59473 0.61463 Eigenvalues --- 0.62960 0.64723 1.28419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.07004406D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.36342 -0.21758 -0.02545 -0.20732 0.03593 RFO-DIIS coefs: 0.05099 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00049917 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29254 -0.00002 -0.00010 0.00001 -0.00009 3.29244 R2 3.23947 0.00001 0.00003 0.00002 0.00005 3.23952 R3 2.53812 -0.00002 0.00011 -0.00009 0.00002 2.53814 R4 2.55187 0.00004 -0.00010 0.00011 0.00001 2.55188 R5 1.84803 0.00005 0.00009 0.00003 0.00012 1.84815 R6 2.59933 -0.00004 -0.00011 -0.00003 -0.00014 2.59920 R7 2.56061 -0.00002 -0.00007 -0.00001 -0.00008 2.56053 R8 2.50035 -0.00005 0.00002 -0.00009 -0.00008 2.50028 R9 2.55975 0.00005 -0.00002 0.00007 0.00005 2.55980 R10 2.49621 0.00001 0.00004 -0.00001 0.00004 2.49625 R11 2.53259 0.00004 -0.00001 0.00008 0.00007 2.53266 R12 2.74575 -0.00002 -0.00000 -0.00005 -0.00005 2.74569 R13 2.45975 -0.00002 0.00000 -0.00002 -0.00002 2.45973 R14 2.60223 0.00001 -0.00008 0.00005 -0.00003 2.60220 R15 2.19196 -0.00002 -0.00002 0.00000 -0.00002 2.19194 R16 2.04134 0.00000 0.00002 -0.00001 0.00002 2.04136 R17 2.04006 0.00000 0.00002 -0.00000 0.00001 2.04007 R18 2.86821 -0.00000 -0.00008 0.00005 -0.00003 2.86818 R19 2.05248 -0.00000 0.00003 -0.00001 0.00001 2.05250 R20 2.06517 0.00000 0.00007 -0.00003 0.00004 2.06521 R21 2.97834 0.00001 0.00031 -0.00006 0.00025 2.97860 R22 2.77345 -0.00001 0.00001 -0.00005 -0.00004 2.77341 R23 2.79131 0.00001 0.00004 -0.00002 0.00002 2.79133 R24 2.77397 -0.00001 0.00001 -0.00007 -0.00006 2.77391 R25 2.99682 0.00002 -0.00012 0.00013 0.00001 2.99683 R26 2.54522 0.00002 -0.00003 0.00004 0.00002 2.54523 R27 2.04479 -0.00000 0.00001 -0.00001 -0.00000 2.04479 R28 2.73398 -0.00002 -0.00006 -0.00001 -0.00007 2.73391 R29 2.55671 -0.00000 -0.00001 0.00002 0.00001 2.55672 R30 2.05737 0.00001 0.00001 0.00002 0.00002 2.05739 R31 2.52899 0.00001 0.00007 -0.00001 0.00006 2.52905 R32 2.79170 0.00000 -0.00001 0.00002 0.00001 2.79171 R33 2.05060 0.00000 0.00004 -0.00002 0.00003 2.05062 R34 2.58413 -0.00001 0.00001 -0.00001 -0.00000 2.58413 R35 2.04107 0.00001 0.00003 0.00000 0.00003 2.04109 R36 2.78911 -0.00001 0.00000 -0.00001 -0.00001 2.78910 R37 2.64673 -0.00000 -0.00003 0.00001 -0.00002 2.64671 R38 2.64563 0.00002 -0.00008 0.00007 -0.00001 2.64562 R39 2.61826 -0.00003 0.00003 -0.00005 -0.00003 2.61824 R40 2.04896 0.00001 0.00004 -0.00000 0.00004 2.04900 R41 2.64517 0.00002 -0.00005 0.00005 0.00000 2.64518 R42 2.04830 0.00001 0.00003 0.00000 0.00003 2.04833 R43 2.64400 0.00000 -0.00004 0.00002 -0.00002 2.64398 R44 2.71226 -0.00001 0.00007 -0.00005 0.00002 2.71228 R45 2.61928 -0.00003 0.00005 -0.00006 -0.00001 2.61927 R46 2.04853 0.00001 0.00002 0.00001 0.00003 2.04855 R47 2.04717 -0.00000 0.00003 -0.00002 0.00001 2.04718 A1 1.55410 0.00002 -0.00005 0.00007 0.00002 1.55413 A2 1.86600 0.00001 0.00011 -0.00002 0.00009 1.86609 A3 1.79403 0.00006 -0.00002 0.00011 0.00009 1.79412 A4 1.79364 -0.00000 -0.00002 -0.00001 -0.00003 1.79361 A5 1.91033 -0.00001 -0.00001 0.00001 0.00000 1.91033 A6 2.09549 0.00000 0.00003 -0.00008 -0.00006 2.09543 A7 2.27711 0.00001 -0.00003 0.00007 0.00004 2.27715 A8 1.94941 0.00001 0.00001 0.00002 0.00002 1.94943 A9 2.00046 -0.00002 0.00003 -0.00004 -0.00001 2.00045 A10 2.15883 0.00001 -0.00007 0.00007 0.00000 2.15883 A11 2.12390 0.00001 0.00004 -0.00003 0.00001 2.12390 A12 1.92629 -0.00002 0.00002 -0.00007 -0.00005 1.92623 A13 2.21285 0.00001 -0.00011 0.00005 -0.00006 2.21279 A14 2.14405 0.00002 0.00008 0.00002 0.00011 2.14416 A15 1.92452 -0.00002 0.00006 -0.00014 -0.00007 1.92445 A16 1.88997 -0.00000 -0.00003 0.00002 -0.00001 1.88996 A17 1.90533 0.00001 -0.00011 0.00008 -0.00004 1.90529 A18 1.96227 0.00001 -0.00002 0.00006 0.00003 1.96230 A19 1.87558 0.00000 0.00011 -0.00007 0.00005 1.87562 A20 1.90559 -0.00000 -0.00001 0.00005 0.00004 1.90563 A21 1.97536 0.00001 0.00004 -0.00003 0.00002 1.97537 A22 2.00489 -0.00001 0.00002 -0.00006 -0.00004 2.00485 A23 2.00801 0.00000 -0.00005 0.00008 0.00003 2.00804 A24 2.11444 0.00000 -0.00004 0.00002 -0.00001 2.11442 A25 2.11267 -0.00001 0.00008 -0.00005 0.00003 2.11270 A26 2.02456 -0.00001 -0.00012 0.00002 -0.00010 2.02446 A27 2.16531 0.00001 0.00007 0.00002 0.00008 2.16539 A28 1.95258 0.00001 0.00002 0.00004 0.00007 1.95265 A29 2.07617 -0.00000 0.00013 -0.00010 0.00002 2.07619 A30 2.09368 -0.00000 -0.00008 -0.00000 -0.00008 2.09360 A31 2.09827 -0.00002 -0.00010 -0.00002 -0.00012 2.09815 A32 2.08305 0.00001 0.00008 -0.00000 0.00008 2.08312 A33 2.10175 0.00001 0.00002 0.00002 0.00005 2.10179 A34 2.10753 0.00002 -0.00009 0.00009 0.00000 2.10753 A35 2.07565 -0.00002 -0.00006 -0.00004 -0.00009 2.07555 A36 2.08377 0.00000 0.00015 -0.00003 0.00012 2.08389 A37 2.04193 0.00001 0.00004 0.00006 0.00010 2.04203 A38 2.06108 -0.00001 0.00004 -0.00008 -0.00005 2.06103 A39 2.16628 0.00000 -0.00009 0.00005 -0.00003 2.16624 A40 2.11923 -0.00001 -0.00004 -0.00007 -0.00011 2.11912 A41 2.05897 0.00001 0.00007 -0.00003 0.00004 2.05901 A42 2.11190 -0.00001 -0.00005 -0.00002 -0.00006 2.11184 A43 2.10790 0.00000 -0.00001 0.00004 0.00003 2.10793 A44 2.19300 -0.00001 0.00004 -0.00005 -0.00001 2.19299 A45 2.02684 0.00001 -0.00000 0.00004 0.00004 2.02688 A46 2.12938 -0.00001 0.00008 -0.00004 0.00004 2.12942 A47 1.92663 0.00001 -0.00008 0.00010 0.00002 1.92664 A48 1.94673 -0.00001 -0.00009 -0.00000 -0.00009 1.94664 A49 1.99237 -0.00001 0.00005 -0.00005 -0.00001 1.99236 A50 2.19518 0.00001 0.00005 -0.00000 0.00005 2.19523 A51 2.09553 0.00001 -0.00010 0.00006 -0.00004 2.09549 A52 1.93185 -0.00003 0.00003 -0.00008 -0.00005 1.93181 A53 2.10227 0.00002 -0.00008 0.00012 0.00004 2.10231 A54 2.24899 0.00000 0.00005 -0.00004 0.00001 2.24900 A55 1.99701 0.00001 -0.00004 0.00004 0.00000 1.99701 A56 2.07819 0.00000 -0.00002 0.00001 -0.00001 2.07818 A57 2.20794 -0.00001 0.00006 -0.00005 0.00001 2.20795 A58 2.11826 -0.00001 0.00005 -0.00004 0.00001 2.11827 A59 2.08789 0.00000 -0.00002 0.00001 -0.00001 2.08788 A60 2.07703 0.00001 -0.00003 0.00003 -0.00000 2.07703 A61 2.10751 -0.00000 0.00002 -0.00001 0.00001 2.10751 A62 2.10252 -0.00000 -0.00003 -0.00000 -0.00004 2.10248 A63 2.07309 0.00001 0.00001 0.00002 0.00003 2.07312 A64 2.08858 0.00000 0.00004 -0.00001 0.00003 2.08861 A65 2.09905 0.00000 0.00002 0.00001 0.00003 2.09908 A66 2.09553 -0.00000 -0.00006 0.00000 -0.00006 2.09547 A67 2.09706 -0.00000 -0.00008 0.00002 -0.00006 2.09699 A68 2.09243 0.00000 0.00005 -0.00002 0.00003 2.09247 A69 2.09369 -0.00000 0.00003 -0.00000 0.00003 2.09372 A70 2.08841 0.00001 0.00006 0.00000 0.00006 2.08847 A71 2.09537 -0.00001 -0.00005 -0.00001 -0.00006 2.09531 A72 2.09940 -0.00000 -0.00000 0.00000 0.00000 2.09940 A73 2.10774 -0.00001 -0.00000 -0.00003 -0.00003 2.10771 A74 2.07990 0.00000 -0.00003 0.00001 -0.00002 2.07988 A75 2.09554 0.00001 0.00003 0.00002 0.00005 2.09559 A76 3.14175 -0.00002 -0.00005 -0.00015 -0.00020 3.14156 A77 3.14146 -0.00000 0.00009 -0.00035 -0.00026 3.14121 D1 0.00662 -0.00000 -0.00011 -0.00001 -0.00012 0.00650 D2 3.13238 -0.00000 0.00007 -0.00011 -0.00003 3.13234 D3 -0.00763 -0.00000 0.00011 0.00001 0.00012 -0.00751 D4 3.12285 0.00000 0.00008 0.00001 0.00009 3.12294 D5 -0.85076 0.00001 0.00043 0.00020 0.00064 -0.85012 D6 1.67917 0.00001 0.00045 0.00013 0.00058 1.67975 D7 2.90126 0.00001 0.00030 0.00022 0.00052 2.90178 D8 -0.00788 -0.00000 -0.00012 0.00008 -0.00004 -0.00791 D9 3.13444 0.00000 0.00003 0.00001 0.00004 3.13448 D10 0.00693 0.00000 0.00013 -0.00011 0.00002 0.00695 D11 -3.13230 0.00000 0.00011 -0.00004 0.00008 -3.13222 D12 -0.00078 -0.00000 0.00003 -0.00005 -0.00002 -0.00080 D13 3.11898 -0.00001 -0.00062 -0.00003 -0.00066 3.11832 D14 0.00547 0.00000 0.00005 -0.00002 0.00004 0.00551 D15 -3.13682 0.00000 -0.00009 0.00005 -0.00004 -3.13686 D16 -0.00412 0.00000 -0.00011 0.00011 0.00000 -0.00412 D17 3.13522 0.00000 -0.00009 0.00004 -0.00005 3.13517 D18 -3.12086 0.00001 0.00064 0.00009 0.00072 -3.12014 D19 0.01847 0.00001 0.00065 0.00002 0.00067 0.01914 D20 -0.84019 -0.00000 -0.00039 -0.00007 -0.00047 -0.84065 D21 -2.99382 0.00000 -0.00039 -0.00007 -0.00045 -2.99427 D22 1.21652 -0.00000 -0.00029 -0.00019 -0.00048 1.21604 D23 2.27434 -0.00001 -0.00120 -0.00005 -0.00125 2.27308 D24 0.12071 -0.00000 -0.00120 -0.00004 -0.00124 0.11947 D25 -1.95214 -0.00001 -0.00110 -0.00016 -0.00126 -1.95341 D26 -0.00363 0.00000 0.00008 0.00001 0.00009 -0.00354 D27 -3.13037 0.00000 -0.00009 0.00010 0.00000 -3.13037 D28 -0.00251 -0.00000 0.00000 0.00001 0.00001 -0.00250 D29 -3.13470 -0.00000 0.00002 -0.00009 -0.00007 -3.13477 D30 1.17679 0.00001 -0.00030 0.00030 -0.00000 1.17678 D31 -1.31035 0.00001 -0.00034 0.00041 0.00007 -1.31028 D32 -2.61599 0.00001 -0.00021 0.00033 0.00012 -2.61587 D33 -2.99543 -0.00000 -0.00031 0.00026 -0.00005 -2.99548 D34 0.80062 0.00000 -0.00035 0.00037 0.00002 0.80064 D35 -0.50502 -0.00000 -0.00022 0.00029 0.00007 -0.50495 D36 -0.89816 0.00000 -0.00027 0.00032 0.00005 -0.89811 D37 2.89789 0.00001 -0.00031 0.00043 0.00012 2.89801 D38 1.59225 0.00000 -0.00017 0.00035 0.00018 1.59243 D39 -0.03324 0.00001 -0.00032 0.00029 -0.00004 -0.03327 D40 -2.58335 0.00000 -0.00026 0.00011 -0.00015 -2.58350 D41 2.44369 0.00001 -0.00027 0.00018 -0.00009 2.44361 D42 -0.10642 0.00000 -0.00021 0.00001 -0.00020 -0.10662 D43 0.08049 0.00001 0.00018 0.00001 0.00019 0.08068 D44 2.67698 0.00000 0.00004 -0.00001 0.00003 2.67701 D45 -2.39865 0.00000 0.00005 0.00001 0.00007 -2.39858 D46 0.19784 -0.00000 -0.00009 -0.00001 -0.00009 0.19775 D47 -2.87830 -0.00001 0.00005 -0.00013 -0.00008 -2.87838 D48 0.27967 -0.00001 -0.00007 0.00000 -0.00007 0.27961 D49 -0.25771 0.00000 0.00002 0.00002 0.00004 -0.25768 D50 2.90026 0.00000 -0.00010 0.00015 0.00005 2.90031 D51 2.30513 0.00000 0.00010 -0.00007 0.00002 2.30515 D52 -0.82008 0.00000 -0.00002 0.00006 0.00004 -0.82005 D53 0.02673 0.00001 -0.00008 0.00018 0.00010 0.02682 D54 3.06844 0.00001 0.00007 0.00011 0.00018 3.06863 D55 -2.54438 0.00000 0.00002 0.00002 0.00003 -2.54434 D56 0.49734 0.00000 0.00017 -0.00005 0.00012 0.49746 D57 1.18247 0.00000 -0.00014 0.00015 0.00001 1.18248 D58 -2.05899 0.00000 0.00002 0.00008 0.00010 -2.05890 D59 -0.23417 -0.00001 -0.00033 0.00014 -0.00019 -0.23436 D60 -2.57220 -0.00000 -0.00018 0.00007 -0.00011 -2.57231 D61 2.28146 0.00000 -0.00021 0.00005 -0.00015 2.28131 D62 -0.05658 0.00000 -0.00005 -0.00002 -0.00007 -0.05665 D63 3.12949 -0.00000 0.00004 -0.00008 -0.00004 3.12945 D64 -0.20681 0.00000 0.00006 0.00003 0.00008 -0.20673 D65 -0.02866 -0.00000 0.00016 -0.00021 -0.00005 -0.02871 D66 2.91823 -0.00000 0.00018 -0.00011 0.00007 2.91830 D67 -2.84703 0.00000 -0.00032 0.00011 -0.00021 -2.84724 D68 0.46547 -0.00000 -0.00025 -0.00010 -0.00035 0.46511 D69 0.48569 -0.00000 -0.00033 -0.00001 -0.00034 0.48536 D70 -2.48499 -0.00001 -0.00026 -0.00022 -0.00048 -2.48547 D71 -0.25244 0.00001 0.00055 -0.00004 0.00051 -0.25193 D72 2.70691 0.00001 0.00050 0.00016 0.00067 2.70757 D73 2.79038 -0.00001 -0.00030 -0.00000 -0.00030 2.79008 D74 -0.24829 -0.00001 -0.00046 0.00007 -0.00039 -0.24869 D75 -0.05333 -0.00000 -0.00042 -0.00009 -0.00052 -0.05385 D76 3.07156 -0.00000 -0.00023 -0.00020 -0.00042 3.07114 D77 1.28241 -0.00001 -0.00016 -0.00020 -0.00036 1.28206 D78 -1.87588 -0.00001 0.00004 -0.00030 -0.00026 -1.87614 D79 -2.67079 -0.00000 -0.00031 -0.00009 -0.00040 -2.67118 D80 0.45411 -0.00000 -0.00011 -0.00019 -0.00030 0.45381 D81 0.00745 0.00000 -0.00009 -0.00002 -0.00010 0.00735 D82 3.13882 0.00000 -0.00011 0.00010 -0.00001 3.13880 D83 -3.12184 -0.00000 -0.00006 -0.00001 -0.00007 -3.12190 D84 0.00952 0.00000 -0.00008 0.00010 0.00003 0.00955 D85 -2.95218 0.00000 0.00002 0.00000 0.00002 -2.95216 D86 0.18996 0.00000 0.00004 0.00001 0.00005 0.19001 D87 0.20007 -0.00000 0.00004 -0.00011 -0.00007 0.20000 D88 -2.94097 -0.00000 0.00006 -0.00011 -0.00005 -2.94102 D89 -3.13207 0.00000 0.00002 0.00001 0.00003 -3.13204 D90 0.02179 0.00000 0.00004 0.00001 0.00005 0.02184 D91 0.00897 0.00000 0.00001 0.00000 0.00001 0.00898 D92 -3.12035 0.00000 0.00002 -0.00000 0.00002 -3.12033 D93 3.13406 -0.00000 -0.00003 -0.00001 -0.00003 3.13403 D94 -0.00632 -0.00000 -0.00004 -0.00002 -0.00006 -0.00638 D95 -0.00699 0.00000 -0.00001 0.00000 -0.00001 -0.00700 D96 3.13581 -0.00000 -0.00002 -0.00001 -0.00003 3.13577 D97 -0.00483 0.00000 0.00000 -0.00000 0.00000 -0.00483 D98 -3.14018 -0.00000 0.00000 -0.00000 0.00000 -3.14018 D99 3.12470 -0.00000 -0.00001 -0.00000 -0.00002 3.12468 D100 -0.01066 -0.00000 -0.00001 -0.00000 -0.00002 -0.01067 D101 -0.00139 -0.00000 -0.00001 0.00000 -0.00001 -0.00140 D102 -3.13974 -0.00000 -0.00000 -0.00001 -0.00001 -3.13974 D103 3.13397 -0.00000 -0.00001 0.00000 -0.00001 3.13396 D104 -0.00437 -0.00000 -0.00000 -0.00000 -0.00001 -0.00438 D105 0.00334 0.00000 0.00001 0.00000 0.00001 0.00335 D106 -3.14002 0.00000 0.00001 -0.00000 0.00001 -3.14002 D107 -3.14150 0.00000 -0.00000 0.00001 0.00001 -3.14150 D108 -0.00168 0.00000 -0.00000 0.00001 0.00001 -0.00168 D109 0.00091 -0.00000 0.00001 -0.00001 -0.00000 0.00091 D110 3.14129 0.00000 0.00001 0.00001 0.00002 3.14131 D111 -3.13891 -0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00147 0.00000 0.00001 0.00001 0.00003 0.00150 Item Value Threshold Converged? Maximum Force 0.000057 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.002528 0.000006 NO RMS Displacement 0.000499 0.000004 NO Predicted change in Energy=-9.652428D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.723318 5.242990 7.311196 2 9 0 -1.084199 8.018165 3.888060 3 9 0 3.938288 9.708206 4.055860 4 8 0 3.113897 5.633654 4.849165 5 1 0 3.283000 5.418885 3.910143 6 7 0 5.213431 7.482083 0.927894 7 7 0 4.353006 6.047325 2.435595 8 7 0 4.959222 7.083708 3.062752 9 7 0 2.065722 7.505337 8.473218 10 7 0 -0.536429 9.409524 15.375867 11 6 0 4.529585 6.335303 1.158562 12 6 0 5.461195 7.926249 2.149325 13 6 0 4.959912 7.156405 4.513891 14 6 0 3.561148 6.918306 5.052785 15 6 0 2.449023 8.030882 4.953913 16 6 0 1.090623 7.560033 4.614947 17 6 0 0.150339 8.436264 4.212243 18 6 0 0.392613 9.855044 4.358453 19 6 0 1.682199 10.263583 4.334895 20 6 0 2.691627 9.395314 4.470000 21 6 0 3.116786 7.539765 6.305885 22 6 0 2.335737 6.873108 7.367944 23 6 0 1.063999 5.466694 8.877723 24 6 0 1.344338 6.720820 9.345193 25 6 0 0.942004 7.281908 10.649675 26 6 0 0.409051 6.470455 11.659191 27 6 0 0.025086 7.012528 12.875073 28 6 0 0.176466 8.385757 13.100179 29 6 0 0.714433 9.206257 12.102709 30 6 0 1.092810 8.652943 10.889521 31 6 0 -0.217613 8.951942 14.358813 32 1 0 4.152081 5.694757 0.374910 33 1 0 5.985973 8.831852 2.413796 34 1 0 0.855234 6.508013 4.708157 35 1 0 -0.444612 10.491757 4.639466 36 1 0 3.762007 8.312341 6.711291 37 1 0 0.505434 4.674839 9.354786 38 1 0 0.300211 5.402575 11.506032 39 1 0 -0.385266 6.377037 13.651389 40 1 0 0.832329 10.269316 12.279255 41 1 0 1.509830 9.282150 10.112487 42 1 0 5.357663 8.123816 4.806460 43 1 0 5.603498 6.368105 4.912302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.225094 0.000000 3 F 5.953273 5.301864 0.000000 4 O 2.854457 4.922765 4.232130 0.000000 5 H 3.745758 5.082240 4.341533 0.978000 0.000000 6 N 7.611896 6.979262 4.045465 4.816752 4.108182 7 N 5.597650 5.962974 4.024836 2.744418 1.927210 8 N 5.648768 6.170678 2.986061 2.949432 2.509865 9 N 2.566272 5.586472 5.279412 4.211369 5.163013 10 N 9.354432 11.584716 12.175996 11.764078 12.726982 11 C 6.850050 6.465041 4.485582 4.014603 3.156738 12 C 6.914948 6.773022 3.021505 4.249110 3.759240 13 C 4.686321 6.137228 2.786611 2.416392 2.489080 14 C 3.359274 4.913809 2.986576 1.375437 1.905587 15 C 3.722334 3.690509 2.416159 2.489926 2.933855 16 C 3.610921 2.338397 3.610598 2.803467 3.144484 17 C 4.719615 1.343125 3.998855 4.128313 4.359978 18 C 5.635646 2.403408 3.561591 5.046416 5.313645 19 C 5.836644 3.590894 2.340137 4.873446 5.119969 20 C 5.123652 4.061040 1.350399 3.804230 4.058959 21 C 2.868376 4.870628 3.231039 2.399021 3.203957 22 C 1.742286 5.011657 4.644981 2.913079 3.868909 23 C 1.714279 6.001791 7.035789 4.523189 5.440873 24 C 2.542588 6.112380 6.605308 4.952529 5.915506 25 C 3.989121 7.096972 7.638262 6.409351 7.373765 26 C 4.705213 8.063230 8.986055 7.375153 8.331453 27 C 6.080459 9.110884 10.017901 8.709606 9.670763 28 C 6.766244 9.305242 9.884325 9.180512 10.144439 29 C 6.299519 8.492768 8.683143 8.434147 9.384022 30 C 4.982944 7.359536 7.477248 7.048886 7.997986 31 C 8.197100 10.547965 11.135272 10.608647 11.572013 32 H 7.363086 6.720050 5.450034 4.593530 3.650928 33 H 7.418536 7.267934 2.767198 4.940477 4.603635 34 H 3.021533 2.591238 4.491319 2.426097 2.777962 35 H 6.275955 2.663145 4.490474 6.025622 6.337273 36 H 3.733236 5.616305 3.005134 3.326097 4.055609 37 H 2.445873 6.602261 8.074520 5.293772 6.157322 38 H 4.432533 8.172601 9.342330 7.230775 8.160565 39 H 6.777185 9.924938 11.039202 9.501363 10.453043 40 H 7.123161 8.896792 8.808294 9.049925 9.978702 41 H 4.920125 6.860768 6.539240 6.602054 7.519177 42 H 5.270799 6.507857 2.255731 3.352196 3.524806 43 H 4.698549 6.963982 3.829189 2.596443 2.700010 6 7 8 9 10 6 N 0.000000 7 N 2.252116 0.000000 8 N 2.186537 1.354590 0.000000 9 N 8.175606 6.618940 6.150062 0.000000 10 N 15.669073 14.235926 13.682997 7.618640 0.000000 11 C 1.354975 1.320957 2.090607 7.806651 15.402828 12 C 1.323089 2.200089 1.340225 7.190135 14.598391 13 C 3.609669 2.432634 1.452959 4.916743 12.380180 14 C 4.479131 2.869727 2.437663 3.778924 11.382545 15 C 4.914465 3.728482 3.282488 3.578914 10.928436 16 C 5.531544 4.204878 4.195503 3.979958 11.039263 17 C 6.110017 5.150332 5.126021 4.763531 11.226994 18 C 6.374948 5.820723 5.496640 5.025108 11.065488 19 C 5.640390 5.340167 4.740130 4.988059 11.294016 20 C 4.750417 4.255351 3.530702 4.470965 11.373588 21 C 5.772524 4.328367 3.757721 2.408995 9.955228 22 C 7.079987 5.392528 5.045959 1.301635 8.877476 23 C 9.191266 7.256425 7.183410 2.307193 7.767442 24 C 9.295178 7.566255 7.257282 1.377026 6.865526 25 C 10.620649 8.979434 8.587126 2.459599 5.389750 26 C 11.801110 10.040345 9.745711 3.737106 4.831744 27 C 13.033590 11.342186 10.983278 4.876820 3.509254 28 C 13.204248 11.689529 11.194642 5.074760 2.595203 29 C 12.169234 10.801443 10.210009 4.229931 3.509920 30 C 10.843636 9.427989 8.869608 2.846414 4.832612 31 C 14.561810 13.095437 12.565464 6.476612 1.159925 32 H 2.150997 2.100261 3.131318 8.556500 16.149623 33 H 2.150954 3.228103 2.128702 7.337889 14.522077 34 H 5.850905 4.196568 4.458867 4.078679 11.142510 35 H 7.405900 6.901243 6.580444 5.469747 10.791199 36 H 6.020270 4.874542 4.031712 2.575466 9.734230 37 H 10.052778 8.035093 8.076420 3.350131 7.730210 38 H 11.847408 9.955585 9.788849 4.091038 5.633049 39 H 13.944671 12.180064 11.882010 5.838994 3.491798 40 H 12.482633 11.274662 10.588827 4.862792 3.493100 41 H 10.065468 8.802409 8.150473 2.480581 5.648590 42 H 3.933942 3.307892 2.069081 4.966338 12.169870 43 H 4.155552 2.792975 2.085189 5.146774 12.507403 11 12 13 14 15 11 C 0.000000 12 C 2.092993 0.000000 13 C 3.481038 2.536753 0.000000 14 C 4.054965 3.613338 1.517774 0.000000 15 C 4.648486 4.117019 2.694976 1.576205 0.000000 16 C 5.027228 5.031432 3.891596 2.589789 1.477108 17 C 5.737317 5.720222 4.986083 3.826790 2.449154 18 C 6.304158 5.855853 5.307262 4.375630 2.812643 19 C 5.798973 4.951834 4.519956 3.903421 2.440524 20 C 4.869022 3.900538 3.187438 2.689103 1.467890 21 C 5.471898 4.787756 2.599100 1.467626 1.585853 22 C 6.607468 6.173458 3.887438 2.619854 2.679705 23 C 8.505893 8.405718 6.089031 4.793024 4.887703 24 C 8.792915 8.377475 6.050090 4.835082 4.713802 25 C 10.190586 9.648535 7.335338 6.190097 5.939173 26 C 11.280970 10.866510 8.499186 7.333545 7.180332 27 C 12.570830 12.059346 9.709921 8.584916 8.346094 28 C 12.874635 12.168020 9.905403 8.852685 8.464756 29 C 11.940357 11.101353 8.933989 7.939769 7.449537 30 C 10.577071 9.798056 7.605443 6.570323 6.120270 31 C 14.269874 13.504536 11.267351 10.247773 9.818932 32 H 1.080240 3.137178 4.463201 4.871220 5.415271 33 H 3.151100 1.079561 2.875817 4.062720 4.427614 34 H 5.111782 5.456546 4.160112 2.758456 2.218038 35 H 7.357679 6.903709 6.352104 5.383911 3.811549 36 H 5.943960 4.883426 2.756762 2.175849 2.211679 37 H 9.280572 9.330053 7.030989 5.733911 5.865854 38 H 11.217296 10.979647 8.583634 7.387526 7.379407 39 H 13.424911 12.995331 10.614717 9.476452 9.295939 40 H 12.361876 11.381206 9.328882 8.420070 7.828468 41 H 9.898263 8.992425 6.911305 5.949475 5.390606 42 H 4.146282 2.666480 1.086134 2.177475 2.913858 43 H 3.904476 3.175233 1.092863 2.119823 3.566128 16 17 18 19 20 16 C 0.000000 17 C 1.346880 0.000000 18 C 2.412485 1.446724 0.000000 19 C 2.781650 2.387621 1.352956 0.000000 20 C 2.439770 2.728435 2.347180 1.338316 0.000000 21 C 2.639132 3.739900 4.071133 3.655410 2.644673 22 C 3.098575 4.144619 4.660977 4.595848 3.858272 23 C 4.749109 5.605339 6.334996 6.635481 6.124643 24 C 4.810809 5.542162 5.966299 6.145601 5.721505 25 C 6.042962 6.587853 6.819263 7.022445 6.761365 26 C 7.160523 7.706385 8.047142 8.345899 8.090082 27 C 8.346545 8.779939 8.985977 9.287089 9.134186 28 C 8.574186 8.888117 8.866978 9.089756 9.045730 29 C 7.675817 7.947990 7.778046 7.898952 7.886907 30 C 6.369045 6.746943 6.677587 6.775298 6.657145 31 C 9.929341 10.166326 10.059581 10.286331 10.317406 32 H 5.552449 6.185056 6.878241 6.531154 5.709361 33 H 5.516071 6.119275 6.009516 4.925743 3.924052 34 H 1.082054 2.112099 3.396900 3.863613 3.430097 35 H 3.309465 2.182095 1.088723 2.160590 3.326695 36 H 3.478062 4.393716 4.389600 3.712170 2.709600 37 H 5.579683 6.381235 7.197958 7.603824 7.136067 38 H 7.264051 7.900955 8.421455 8.772941 8.436029 39 H 9.232281 9.675989 9.952903 10.304208 10.142740 40 H 8.133176 8.300715 7.943808 7.989691 8.074982 41 H 5.776190 6.113642 5.889422 5.862891 5.766031 42 H 4.308382 5.250423 5.277270 4.279021 2.972821 43 H 4.677087 5.874036 6.294347 5.557403 4.223579 21 22 23 24 25 21 C 0.000000 22 C 1.477309 0.000000 23 C 3.889205 2.423788 0.000000 24 C 3.612429 2.217110 1.367461 0.000000 25 C 4.864636 3.588784 2.539626 1.475929 0.000000 26 C 6.093697 4.721127 3.028705 2.508392 1.400577 27 C 7.279479 5.973860 4.409960 3.779625 2.421920 28 C 7.451417 6.309443 5.209393 4.270346 2.794548 29 C 6.492432 5.521795 4.950461 3.765378 2.422028 30 C 5.132773 4.136929 3.768334 2.486225 1.400002 31 C 8.829615 7.727444 6.620561 5.705609 4.229826 32 H 6.297011 7.320528 9.049093 9.455274 10.880921 33 H 5.005005 6.457901 8.793888 8.604969 9.781291 34 H 2.954973 3.065885 4.302698 4.667613 5.992335 35 H 4.916784 5.316912 6.744626 6.290006 6.953305 36 H 1.085144 2.129984 4.479998 3.913502 4.952280 37 H 4.931811 3.482805 1.080100 2.211309 2.943491 38 H 6.288260 4.840414 2.737789 2.738101 2.162669 39 H 8.220264 6.865247 5.071191 4.653282 3.404515 40 H 6.953441 6.157551 5.889759 4.632785 3.404727 41 H 4.484243 3.744078 4.034986 2.678907 2.147549 42 H 2.758789 4.154216 6.486219 6.218945 7.372247 43 H 3.081979 4.118673 6.094600 6.157546 7.448625 26 27 28 29 30 26 C 0.000000 27 C 1.385511 0.000000 28 C 2.408096 1.399767 0.000000 29 C 2.788294 2.425736 1.399134 0.000000 30 C 2.413125 2.788084 2.407921 1.386057 0.000000 31 C 3.720006 2.453918 1.435278 2.454259 3.720564 32 H 11.914149 13.229613 13.600715 12.715712 11.343149 33 H 11.052401 12.177045 12.171613 11.036501 9.788409 34 H 6.965440 8.224487 8.626278 7.872722 6.547246 35 H 8.134872 8.952701 8.740974 7.661324 6.693884 36 H 6.254324 7.324363 7.326621 6.257330 4.969730 37 H 2.922979 4.252992 5.282717 5.303632 4.304153 38 H 1.084284 2.131177 3.384670 3.872416 3.401940 39 H 2.146746 1.083930 2.157390 3.407673 3.871998 40 H 3.872337 3.407830 2.156819 1.084048 2.147527 41 H 3.392586 3.871373 3.392298 2.144622 1.083323 42 H 8.612914 9.735186 9.782597 8.715878 7.447992 43 H 8.515471 9.743699 10.028206 9.146585 7.829044 31 32 33 34 35 31 C 0.000000 32 H 15.008431 0.000000 33 H 13.460398 4.166723 0.000000 34 H 10.012939 5.505235 6.081842 0.000000 35 H 9.843183 7.894760 7.004378 4.191006 0.000000 36 H 8.644712 6.866850 4.866660 3.964527 5.170875 37 H 6.622438 9.745585 9.772123 5.007399 7.548070 38 H 4.583068 11.782365 11.258622 6.909497 8.579293 39 H 2.675573 14.046989 13.149232 9.029805 9.907027 40 H 2.676268 13.178041 11.222906 8.453961 7.748963 41 H 4.596126 10.708468 8.916752 6.109919 5.936071 42 H 11.091300 5.195419 2.573116 4.784595 6.269085 43 H 11.392897 4.811230 3.529712 4.754709 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552004 0.000000 38 H 6.590926 2.280258 0.000000 39 H 8.313256 4.706551 2.453979 0.000000 40 H 6.589005 6.321198 4.956429 4.302920 0.000000 41 H 4.192966 4.776006 4.296074 4.955290 2.475558 42 H 2.491996 7.491784 8.824242 10.689492 8.995804 43 H 3.226066 6.970872 8.516711 10.594197 9.604972 41 42 43 41 H 0.000000 42 H 6.655936 0.000000 43 H 7.231300 1.775994 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257378 0.0643539 0.0619497 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7273484445 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6932049606 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000483 0.000326 -0.000229 Rot= 1.000000 -0.000007 0.000001 0.000016 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3005. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2420 2003. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3005. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2051 1751. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405515 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000011056 0.000006967 0.000012012 2 9 0.000020261 0.000013289 0.000002028 3 9 0.000027985 0.000003489 -0.000011824 4 8 -0.000013059 0.000014695 -0.000003605 5 1 0.000006574 -0.000001034 0.000005077 6 7 -0.000000959 -0.000006895 0.000041164 7 7 0.000003180 -0.000002053 -0.000025849 8 7 0.000012150 0.000020453 0.000035155 9 7 0.000013096 0.000003745 -0.000008016 10 7 0.000004468 -0.000000052 0.000010888 11 6 -0.000010930 -0.000016135 -0.000031200 12 6 -0.000003757 0.000032339 -0.000035022 13 6 0.000029829 0.000006734 -0.000001939 14 6 -0.000023551 -0.000011882 0.000024369 15 6 -0.000001603 0.000006513 -0.000049338 16 6 0.000017340 -0.000007625 0.000006606 17 6 -0.000040309 -0.000010730 -0.000003782 18 6 0.000000268 -0.000005305 0.000007955 19 6 0.000009809 0.000020691 -0.000000935 20 6 -0.000037065 -0.000038506 0.000019676 21 6 0.000026745 0.000011378 0.000006921 22 6 -0.000002879 0.000012217 -0.000012301 23 6 -0.000019131 -0.000016991 0.000003474 24 6 -0.000000018 -0.000013151 0.000003493 25 6 -0.000000665 -0.000019084 -0.000001178 26 6 -0.000008895 -0.000012191 0.000015977 27 6 -0.000000119 -0.000029401 -0.000007641 28 6 0.000004335 0.000012822 0.000015665 29 6 0.000009615 0.000003089 -0.000021569 30 6 -0.000000720 0.000038558 0.000014457 31 6 -0.000009494 -0.000010018 -0.000030086 32 1 0.000000082 -0.000000876 0.000005177 33 1 0.000000740 -0.000003886 0.000005639 34 1 0.000004364 0.000002035 0.000001885 35 1 -0.000008507 -0.000005651 -0.000004370 36 1 -0.000006250 -0.000006405 0.000002447 37 1 0.000000861 0.000005318 0.000002961 38 1 0.000000725 0.000004292 0.000001407 39 1 0.000001910 -0.000003031 -0.000003293 40 1 -0.000000439 -0.000000011 -0.000001483 41 1 -0.000003849 -0.000002329 0.000006704 42 1 0.000001100 -0.000004173 0.000000259 43 1 -0.000014291 0.000008793 0.000002034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049338 RMS 0.000015166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031128 RMS 0.000008196 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= -9.88D-08 DEPred=-9.65D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.33D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00154 0.00350 0.01054 0.01075 0.01093 Eigenvalues --- 0.01181 0.01455 0.01521 0.01665 0.01787 Eigenvalues --- 0.01811 0.01830 0.01896 0.01954 0.02039 Eigenvalues --- 0.02098 0.02107 0.02153 0.02158 0.02176 Eigenvalues --- 0.02187 0.02189 0.02212 0.02216 0.02217 Eigenvalues --- 0.02317 0.02374 0.02378 0.02454 0.02479 Eigenvalues --- 0.02522 0.02658 0.02845 0.02912 0.03602 Eigenvalues --- 0.03965 0.04681 0.05275 0.05733 0.06641 Eigenvalues --- 0.07525 0.08794 0.09208 0.10431 0.12097 Eigenvalues --- 0.12928 0.15486 0.15869 0.15958 0.15999 Eigenvalues --- 0.16000 0.16003 0.16008 0.16045 0.16286 Eigenvalues --- 0.16680 0.17414 0.17890 0.20334 0.20960 Eigenvalues --- 0.21983 0.22740 0.22892 0.23293 0.23419 Eigenvalues --- 0.23708 0.24060 0.24393 0.24553 0.24818 Eigenvalues --- 0.24941 0.25000 0.25201 0.25825 0.26432 Eigenvalues --- 0.28822 0.30261 0.30532 0.31079 0.31958 Eigenvalues --- 0.32905 0.33299 0.34424 0.34675 0.34976 Eigenvalues --- 0.35090 0.35125 0.35279 0.35340 0.35397 Eigenvalues --- 0.35406 0.35433 0.35567 0.35658 0.35745 Eigenvalues --- 0.35941 0.35961 0.36335 0.39593 0.40921 Eigenvalues --- 0.41972 0.42548 0.43649 0.45756 0.46524 Eigenvalues --- 0.46972 0.47149 0.47915 0.48540 0.49229 Eigenvalues --- 0.50006 0.51149 0.51477 0.52592 0.54163 Eigenvalues --- 0.54976 0.56702 0.56739 0.58940 0.60114 Eigenvalues --- 0.63315 0.64906 1.28894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-8.64692376D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.25623 -0.00847 -0.30769 0.10112 -0.04118 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00041827 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29244 0.00000 -0.00005 0.00003 -0.00002 3.29242 R2 3.23952 -0.00000 0.00002 -0.00000 0.00002 3.23954 R3 2.53814 -0.00002 0.00003 -0.00007 -0.00004 2.53810 R4 2.55188 0.00003 -0.00002 0.00008 0.00006 2.55195 R5 1.84815 -0.00000 0.00005 -0.00001 0.00004 1.84819 R6 2.59920 -0.00001 -0.00007 0.00001 -0.00006 2.59914 R7 2.56053 0.00000 -0.00004 0.00001 -0.00003 2.56050 R8 2.50028 -0.00001 -0.00002 -0.00003 -0.00005 2.50023 R9 2.55980 0.00003 0.00002 0.00005 0.00006 2.55987 R10 2.49625 -0.00000 0.00002 -0.00001 0.00001 2.49626 R11 2.53266 0.00001 0.00002 0.00003 0.00005 2.53271 R12 2.74569 0.00000 -0.00002 -0.00000 -0.00002 2.74568 R13 2.45973 -0.00000 -0.00001 -0.00000 -0.00001 2.45972 R14 2.60220 0.00002 -0.00002 0.00004 0.00001 2.60222 R15 2.19194 0.00001 -0.00001 0.00001 -0.00000 2.19194 R16 2.04136 -0.00000 0.00001 -0.00001 0.00000 2.04136 R17 2.04007 -0.00000 0.00001 -0.00001 -0.00000 2.04007 R18 2.86818 0.00002 -0.00002 0.00007 0.00005 2.86822 R19 2.05250 -0.00000 0.00001 -0.00001 -0.00001 2.05249 R20 2.06521 -0.00001 0.00003 -0.00004 -0.00001 2.06520 R21 2.97860 -0.00002 0.00017 -0.00010 0.00006 2.97866 R22 2.77341 -0.00001 -0.00001 -0.00003 -0.00004 2.77338 R23 2.79133 -0.00001 0.00001 -0.00004 -0.00003 2.79130 R24 2.77391 -0.00003 -0.00001 -0.00007 -0.00008 2.77383 R25 2.99683 0.00002 -0.00004 0.00012 0.00008 2.99691 R26 2.54523 0.00001 0.00000 0.00003 0.00003 2.54526 R27 2.04479 -0.00000 0.00000 -0.00001 -0.00001 2.04478 R28 2.73391 0.00000 -0.00003 0.00001 -0.00003 2.73388 R29 2.55672 0.00001 -0.00000 0.00003 0.00003 2.55674 R30 2.05739 0.00000 0.00001 0.00001 0.00001 2.05740 R31 2.52905 0.00001 0.00003 -0.00000 0.00002 2.52907 R32 2.79171 0.00000 0.00000 0.00001 0.00001 2.79172 R33 2.05062 -0.00001 0.00002 -0.00002 -0.00001 2.05062 R34 2.58413 -0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04109 -0.00000 0.00001 -0.00001 0.00000 2.04109 R36 2.78910 -0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64671 0.00001 -0.00001 0.00002 0.00001 2.64671 R38 2.64562 0.00003 -0.00002 0.00006 0.00004 2.64566 R39 2.61824 -0.00002 -0.00000 -0.00003 -0.00003 2.61820 R40 2.04900 -0.00001 0.00002 -0.00002 0.00000 2.04900 R41 2.64518 0.00002 -0.00001 0.00004 0.00003 2.64521 R42 2.04833 -0.00000 0.00001 -0.00001 0.00001 2.04834 R43 2.64398 0.00001 -0.00001 0.00002 0.00001 2.64399 R44 2.71228 -0.00002 0.00002 -0.00005 -0.00003 2.71226 R45 2.61927 -0.00002 0.00001 -0.00004 -0.00004 2.61923 R46 2.04855 0.00000 0.00001 0.00000 0.00001 2.04857 R47 2.04718 -0.00001 0.00001 -0.00002 -0.00001 2.04718 A1 1.55413 0.00002 -0.00000 0.00003 0.00003 1.55416 A2 1.86609 0.00000 0.00005 -0.00001 0.00004 1.86613 A3 1.79412 0.00003 0.00003 0.00007 0.00010 1.79422 A4 1.79361 0.00002 -0.00001 0.00006 0.00006 1.79367 A5 1.91033 -0.00001 -0.00000 -0.00005 -0.00005 1.91028 A6 2.09543 0.00001 -0.00001 -0.00001 -0.00003 2.09540 A7 2.27715 0.00001 0.00001 0.00007 0.00008 2.27722 A8 1.94943 -0.00000 0.00001 -0.00000 0.00001 1.94944 A9 2.00045 -0.00002 -0.00000 -0.00008 -0.00008 2.00037 A10 2.15883 0.00002 -0.00001 0.00007 0.00006 2.15890 A11 2.12390 0.00001 0.00001 0.00000 0.00002 2.12392 A12 1.92623 -0.00001 -0.00001 -0.00001 -0.00003 1.92621 A13 2.21279 0.00001 -0.00004 0.00006 0.00002 2.21281 A14 2.14416 -0.00000 0.00005 -0.00004 0.00001 2.14417 A15 1.92445 -0.00000 0.00000 -0.00002 -0.00002 1.92443 A16 1.88996 -0.00000 -0.00001 0.00002 0.00001 1.88997 A17 1.90529 0.00001 -0.00004 0.00006 0.00002 1.90531 A18 1.96230 0.00000 0.00001 0.00000 0.00001 1.96231 A19 1.87562 -0.00001 0.00003 -0.00007 -0.00004 1.87558 A20 1.90563 0.00000 0.00001 0.00001 0.00002 1.90565 A21 1.97537 0.00002 0.00001 0.00001 0.00003 1.97540 A22 2.00485 -0.00001 -0.00001 -0.00005 -0.00006 2.00478 A23 2.00804 -0.00000 -0.00001 0.00005 0.00004 2.00808 A24 2.11442 -0.00001 0.00001 -0.00004 -0.00004 2.11439 A25 2.11270 -0.00001 0.00003 -0.00003 -0.00000 2.11269 A26 2.02446 0.00000 -0.00007 0.00004 -0.00003 2.02443 A27 2.16539 -0.00000 0.00004 -0.00001 0.00003 2.16543 A28 1.95265 0.00000 0.00002 0.00003 0.00005 1.95270 A29 2.07619 0.00000 0.00005 -0.00006 -0.00002 2.07617 A30 2.09360 -0.00000 -0.00004 -0.00001 -0.00005 2.09355 A31 2.09815 -0.00000 -0.00005 -0.00000 -0.00005 2.09810 A32 2.08312 -0.00000 0.00004 -0.00002 0.00002 2.08314 A33 2.10179 0.00000 0.00001 0.00002 0.00003 2.10183 A34 2.10753 0.00001 -0.00002 0.00006 0.00004 2.10757 A35 2.07555 -0.00001 -0.00004 -0.00001 -0.00005 2.07550 A36 2.08389 -0.00001 0.00007 -0.00005 0.00002 2.08390 A37 2.04203 0.00000 0.00003 0.00005 0.00008 2.04211 A38 2.06103 -0.00001 -0.00000 -0.00007 -0.00007 2.06096 A39 2.16624 0.00001 -0.00003 0.00004 0.00002 2.16626 A40 2.11912 -0.00001 -0.00003 -0.00008 -0.00011 2.11902 A41 2.05901 -0.00001 0.00003 -0.00005 -0.00002 2.05899 A42 2.11184 -0.00000 -0.00003 -0.00000 -0.00003 2.11180 A43 2.10793 0.00001 0.00001 0.00005 0.00006 2.10799 A44 2.19299 0.00000 0.00000 -0.00002 -0.00002 2.19297 A45 2.02688 0.00000 0.00000 0.00004 0.00004 2.02692 A46 2.12942 0.00000 0.00004 -0.00004 -0.00000 2.12941 A47 1.92664 0.00001 -0.00001 0.00005 0.00004 1.92669 A48 1.94664 -0.00000 -0.00005 0.00001 -0.00004 1.94660 A49 1.99236 -0.00001 0.00001 -0.00003 -0.00002 1.99234 A50 2.19523 -0.00000 0.00003 -0.00001 0.00001 2.19524 A51 2.09549 0.00001 -0.00003 0.00004 0.00001 2.09550 A52 1.93181 -0.00001 -0.00001 -0.00003 -0.00004 1.93177 A53 2.10231 0.00001 -0.00000 0.00007 0.00006 2.10237 A54 2.24900 0.00000 0.00001 -0.00003 -0.00002 2.24898 A55 1.99701 0.00001 -0.00001 0.00003 0.00002 1.99703 A56 2.07818 0.00000 -0.00001 0.00001 0.00000 2.07819 A57 2.20795 -0.00001 0.00001 -0.00004 -0.00002 2.20793 A58 2.11827 -0.00001 0.00001 -0.00003 -0.00002 2.11826 A59 2.08788 0.00000 -0.00001 0.00001 0.00000 2.08788 A60 2.07703 0.00001 -0.00001 0.00002 0.00002 2.07705 A61 2.10751 -0.00000 0.00001 -0.00001 -0.00001 2.10751 A62 2.10248 0.00000 -0.00002 0.00001 -0.00001 2.10248 A63 2.07312 0.00000 0.00001 0.00000 0.00001 2.07314 A64 2.08861 -0.00000 0.00002 -0.00002 -0.00000 2.08861 A65 2.09908 -0.00000 0.00001 -0.00000 0.00001 2.09909 A66 2.09547 0.00001 -0.00003 0.00002 -0.00001 2.09546 A67 2.09699 0.00001 -0.00004 0.00003 -0.00000 2.09699 A68 2.09247 -0.00001 0.00002 -0.00002 -0.00000 2.09246 A69 2.09372 -0.00000 0.00002 -0.00001 0.00001 2.09372 A70 2.08847 -0.00001 0.00003 -0.00002 0.00001 2.08849 A71 2.09531 0.00000 -0.00003 0.00001 -0.00002 2.09529 A72 2.09940 0.00000 -0.00000 0.00000 0.00000 2.09940 A73 2.10771 -0.00000 -0.00001 -0.00001 -0.00002 2.10769 A74 2.07988 0.00000 -0.00001 0.00001 -0.00000 2.07988 A75 2.09559 -0.00000 0.00002 -0.00000 0.00002 2.09561 A76 3.14156 -0.00000 -0.00007 0.00002 -0.00004 3.14151 A77 3.14121 0.00002 -0.00003 0.00074 0.00071 3.14192 D1 0.00650 0.00001 -0.00001 0.00004 0.00003 0.00653 D2 3.13234 0.00000 0.00004 -0.00002 0.00002 3.13236 D3 -0.00751 -0.00001 0.00001 -0.00005 -0.00004 -0.00755 D4 3.12294 -0.00000 0.00003 -0.00004 -0.00001 3.12292 D5 -0.85012 0.00000 0.00034 0.00005 0.00039 -0.84973 D6 1.67975 -0.00000 0.00036 -0.00008 0.00028 1.68003 D7 2.90178 0.00001 0.00029 0.00002 0.00030 2.90208 D8 -0.00791 -0.00000 -0.00010 0.00015 0.00005 -0.00786 D9 3.13448 -0.00000 0.00001 0.00002 0.00003 3.13450 D10 0.00695 0.00000 0.00011 -0.00017 -0.00006 0.00689 D11 -3.13222 -0.00000 0.00004 -0.00009 -0.00005 -3.13227 D12 -0.00080 0.00000 0.00003 -0.00005 -0.00002 -0.00082 D13 3.11832 0.00000 -0.00035 0.00011 -0.00024 3.11808 D14 0.00551 0.00000 0.00005 -0.00006 -0.00002 0.00549 D15 -3.13686 -0.00000 -0.00006 0.00006 0.00000 -3.13686 D16 -0.00412 -0.00000 -0.00009 0.00015 0.00006 -0.00406 D17 3.13517 0.00000 -0.00002 0.00007 0.00004 3.13521 D18 -3.12014 -0.00000 0.00034 -0.00003 0.00031 -3.11983 D19 0.01914 0.00000 0.00040 -0.00011 0.00029 0.01944 D20 -0.84065 -0.00000 -0.00031 -0.00018 -0.00049 -0.84115 D21 -2.99427 -0.00000 -0.00032 -0.00018 -0.00050 -2.99477 D22 1.21604 -0.00000 -0.00030 -0.00024 -0.00054 1.21550 D23 2.27308 -0.00000 -0.00078 0.00001 -0.00076 2.27232 D24 0.11947 -0.00000 -0.00079 0.00001 -0.00077 0.11869 D25 -1.95341 -0.00001 -0.00076 -0.00005 -0.00081 -1.95422 D26 -0.00354 -0.00000 0.00001 -0.00001 -0.00000 -0.00355 D27 -3.13037 -0.00000 -0.00004 0.00005 0.00001 -3.13037 D28 -0.00250 -0.00000 0.00000 -0.00003 -0.00003 -0.00253 D29 -3.13477 -0.00000 -0.00001 -0.00004 -0.00005 -3.13482 D30 1.17678 0.00000 -0.00006 0.00006 -0.00000 1.17678 D31 -1.31028 0.00001 -0.00007 0.00019 0.00013 -1.31016 D32 -2.61587 0.00001 -0.00002 0.00013 0.00011 -2.61576 D33 -2.99548 0.00000 -0.00006 0.00007 0.00001 -2.99547 D34 0.80064 0.00001 -0.00007 0.00021 0.00014 0.80078 D35 -0.50495 0.00000 -0.00002 0.00014 0.00012 -0.50482 D36 -0.89811 -0.00000 -0.00003 0.00004 0.00001 -0.89809 D37 2.89801 0.00000 -0.00004 0.00018 0.00014 2.89816 D38 1.59243 -0.00000 0.00001 0.00011 0.00013 1.59256 D39 -0.03327 0.00001 -0.00012 0.00022 0.00010 -0.03317 D40 -2.58350 -0.00000 -0.00012 0.00009 -0.00002 -2.58353 D41 2.44361 0.00001 -0.00010 0.00010 0.00000 2.44361 D42 -0.10662 0.00000 -0.00010 -0.00002 -0.00012 -0.10675 D43 0.08068 0.00000 0.00012 -0.00003 0.00009 0.08077 D44 2.67701 0.00000 0.00001 0.00003 0.00004 2.67705 D45 -2.39858 -0.00001 0.00007 -0.00009 -0.00002 -2.39860 D46 0.19775 -0.00000 -0.00004 -0.00003 -0.00007 0.19768 D47 -2.87838 -0.00000 0.00002 -0.00007 -0.00004 -2.87842 D48 0.27961 -0.00000 -0.00001 0.00001 0.00000 0.27961 D49 -0.25768 0.00000 0.00004 0.00003 0.00006 -0.25761 D50 2.90031 0.00000 0.00000 0.00011 0.00011 2.90042 D51 2.30515 0.00000 0.00007 -0.00005 0.00002 2.30517 D52 -0.82005 0.00000 0.00003 0.00003 0.00007 -0.81998 D53 0.02682 0.00001 -0.00005 0.00005 0.00001 0.02683 D54 3.06863 0.00001 0.00002 0.00007 0.00009 3.06871 D55 -2.54434 0.00000 -0.00002 -0.00007 -0.00009 -2.54443 D56 0.49746 0.00000 0.00005 -0.00005 -0.00001 0.49746 D57 1.18248 -0.00000 -0.00009 0.00003 -0.00006 1.18242 D58 -2.05890 -0.00000 -0.00002 0.00004 0.00003 -2.05887 D59 -0.23436 0.00000 -0.00015 0.00013 -0.00002 -0.23438 D60 -2.57231 -0.00000 -0.00010 0.00009 -0.00001 -2.57232 D61 2.28131 0.00001 -0.00009 0.00005 -0.00004 2.28127 D62 -0.05665 0.00000 -0.00004 0.00002 -0.00002 -0.05667 D63 3.12945 -0.00000 -0.00002 -0.00002 -0.00004 3.12942 D64 -0.20673 -0.00000 0.00003 -0.00002 0.00001 -0.20672 D65 -0.02871 -0.00000 0.00001 -0.00010 -0.00008 -0.02879 D66 2.91830 -0.00000 0.00006 -0.00010 -0.00004 2.91826 D67 -2.84724 0.00000 -0.00012 0.00007 -0.00005 -2.84729 D68 0.46511 -0.00000 -0.00015 -0.00006 -0.00021 0.46491 D69 0.48536 -0.00000 -0.00017 0.00007 -0.00010 0.48526 D70 -2.48547 -0.00001 -0.00020 -0.00006 -0.00026 -2.48573 D71 -0.25193 -0.00000 0.00027 -0.00012 0.00015 -0.25178 D72 2.70757 0.00000 0.00030 0.00001 0.00031 2.70788 D73 2.79008 -0.00000 -0.00013 0.00012 -0.00000 2.79008 D74 -0.24869 -0.00000 -0.00020 0.00011 -0.00009 -0.24877 D75 -0.05385 0.00000 -0.00029 -0.00002 -0.00031 -0.05415 D76 3.07114 0.00000 -0.00024 -0.00008 -0.00032 3.07082 D77 1.28206 -0.00001 -0.00016 -0.00014 -0.00030 1.28176 D78 -1.87614 -0.00001 -0.00011 -0.00020 -0.00031 -1.87645 D79 -2.67118 0.00000 -0.00020 -0.00009 -0.00028 -2.67146 D80 0.45381 -0.00000 -0.00014 -0.00015 -0.00029 0.45351 D81 0.00735 0.00001 -0.00001 0.00006 0.00005 0.00740 D82 3.13880 0.00001 0.00000 0.00007 0.00007 3.13887 D83 -3.12190 0.00000 -0.00003 0.00004 0.00002 -3.12189 D84 0.00955 0.00000 -0.00002 0.00005 0.00004 0.00959 D85 -2.95216 -0.00000 0.00001 -0.00004 -0.00003 -2.95219 D86 0.19001 -0.00000 0.00002 -0.00005 -0.00003 0.18999 D87 0.20000 -0.00000 -0.00000 -0.00005 -0.00005 0.19994 D88 -2.94102 -0.00000 0.00001 -0.00006 -0.00005 -2.94107 D89 -3.13204 -0.00000 0.00002 -0.00001 0.00000 -3.13204 D90 0.02184 -0.00000 0.00003 -0.00002 0.00001 0.02185 D91 0.00898 -0.00000 0.00000 -0.00000 -0.00000 0.00898 D92 -3.12033 -0.00000 0.00001 -0.00001 0.00001 -3.12032 D93 3.13403 0.00000 -0.00002 0.00002 -0.00000 3.13403 D94 -0.00638 -0.00000 -0.00003 0.00001 -0.00002 -0.00640 D95 -0.00700 0.00000 -0.00000 0.00001 0.00000 -0.00700 D96 3.13577 0.00000 -0.00001 -0.00000 -0.00001 3.13576 D97 -0.00483 0.00000 0.00000 0.00001 0.00001 -0.00482 D98 -3.14018 -0.00000 0.00000 -0.00001 -0.00000 -3.14019 D99 3.12468 0.00000 -0.00001 0.00001 0.00000 3.12469 D100 -0.01067 -0.00000 -0.00001 -0.00000 -0.00001 -0.01068 D101 -0.00140 -0.00000 -0.00001 -0.00002 -0.00002 -0.00143 D102 -3.13974 -0.00000 -0.00000 -0.00004 -0.00005 -3.13979 D103 3.13396 0.00000 -0.00000 -0.00000 -0.00001 3.13396 D104 -0.00438 -0.00000 -0.00000 -0.00003 -0.00003 -0.00441 D105 0.00335 0.00000 0.00000 0.00002 0.00002 0.00338 D106 -3.14002 0.00000 0.00000 0.00000 0.00001 -3.14001 D107 -3.14150 0.00000 0.00000 0.00004 0.00005 -3.14145 D108 -0.00168 0.00000 0.00000 0.00003 0.00003 -0.00165 D109 0.00091 -0.00000 0.00000 -0.00002 -0.00001 0.00090 D110 3.14131 -0.00000 0.00001 -0.00001 0.00000 3.14131 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00150 0.00000 0.00001 0.00001 0.00002 0.00152 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.002016 0.000006 NO RMS Displacement 0.000418 0.000004 NO Predicted change in Energy=-4.132054D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.722773 5.243251 7.311029 2 9 0 -1.084077 8.017967 3.887416 3 9 0 3.938323 9.708202 4.055931 4 8 0 3.113920 5.633686 4.849244 5 1 0 3.283422 5.418737 3.910313 6 7 0 5.212965 7.482357 0.928114 7 7 0 4.353721 6.047005 2.435822 8 7 0 4.959399 7.083742 3.062985 9 7 0 2.065587 7.505421 8.473213 10 7 0 -0.535362 9.409155 15.376416 11 6 0 4.529893 6.335133 1.158761 12 6 0 5.460723 7.926630 2.149480 13 6 0 4.959980 7.156444 4.514115 14 6 0 3.561148 6.918309 5.052888 15 6 0 2.448970 8.030856 4.953733 16 6 0 1.090658 7.559880 4.614657 17 6 0 0.150393 8.436068 4.211765 18 6 0 0.392594 9.854855 4.357874 19 6 0 1.682155 10.263535 4.334569 20 6 0 2.691563 9.395249 4.469839 21 6 0 3.116619 7.539864 6.305858 22 6 0 2.335471 6.873249 7.367880 23 6 0 1.063475 5.466918 8.877582 24 6 0 1.344086 6.720951 9.345144 25 6 0 0.941932 7.281971 10.649708 26 6 0 0.408834 6.470498 11.659134 27 6 0 0.025038 7.012492 12.875084 28 6 0 0.176721 8.385675 13.100361 29 6 0 0.714851 9.206184 12.102979 30 6 0 1.093059 8.652964 10.889716 31 6 0 -0.217237 8.951783 14.359052 32 1 0 4.152651 5.694386 0.375145 33 1 0 5.985022 8.832528 2.413881 34 1 0 0.855304 6.507865 4.707973 35 1 0 -0.444795 10.491540 4.638491 36 1 0 3.761752 8.312478 6.711322 37 1 0 0.504762 4.675152 9.354619 38 1 0 0.299762 5.402662 11.505829 39 1 0 -0.385435 6.377000 13.651340 40 1 0 0.832982 10.269198 12.279672 41 1 0 1.510201 9.282165 10.112749 42 1 0 5.357695 8.123854 4.806725 43 1 0 5.603505 6.368136 4.912593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224804 0.000000 3 F 5.953160 5.301867 0.000000 4 O 2.854490 4.922712 4.232099 0.000000 5 H 3.745837 5.082476 4.341613 0.978022 0.000000 6 N 7.611612 6.978330 4.045039 4.816517 4.107940 7 N 5.597816 5.963343 4.025130 2.744548 1.927273 8 N 5.648808 6.170580 2.986022 2.949436 2.509801 9 N 2.566244 5.586825 5.279372 4.211359 5.163084 10 N 9.354378 11.585923 12.176069 11.764046 12.727060 11 C 6.850002 6.464840 4.485660 4.014557 3.156661 12 C 6.914794 6.772235 3.020969 4.248976 3.759082 13 C 4.686421 6.137230 2.786608 2.416410 2.488985 14 C 3.359263 4.913826 2.986584 1.375405 1.905604 15 C 3.722224 3.690477 2.416135 2.489880 2.933974 16 C 3.610646 2.338418 3.610631 2.803363 3.144647 17 C 4.719311 1.343104 3.998878 4.128222 4.360164 18 C 5.635370 2.403341 3.561582 5.046318 5.313788 19 C 5.836456 3.590900 2.340155 4.873432 5.120167 20 C 5.123476 4.060983 1.350433 3.804167 4.059065 21 C 2.868380 4.870656 3.230954 2.399009 3.204004 22 C 1.742276 5.011718 4.644900 2.913079 3.868978 23 C 1.714290 6.001799 7.035734 4.523234 5.440979 24 C 2.542562 6.112693 6.605264 4.952532 5.915587 25 C 3.989094 7.097534 7.638249 6.409349 7.373850 26 C 4.705166 8.063687 8.986029 7.375117 8.331488 27 C 6.080397 9.111492 10.017890 8.709559 9.670794 28 C 6.766201 9.306083 9.884354 9.180497 10.144521 29 C 6.299486 8.493731 8.683189 8.434153 9.384140 30 C 4.982939 7.360390 7.477277 7.048916 7.998124 31 C 8.197041 10.548866 11.135311 10.608620 11.572086 32 H 7.363037 6.720000 5.450214 4.593496 3.650884 33 H 7.418338 7.266841 2.766245 4.940325 4.603468 34 H 3.021201 2.591316 4.491361 2.426004 2.778168 35 H 6.275775 2.662961 4.490514 6.025580 6.337442 36 H 3.733261 5.616337 3.005050 3.326101 4.055637 37 H 2.445924 6.602206 8.074467 5.293854 6.157462 38 H 4.432462 8.172823 9.342258 7.230697 8.160536 39 H 6.777129 9.925476 11.039188 9.501310 10.453057 40 H 7.123152 8.897928 8.808392 9.049968 9.978868 41 H 4.920127 6.861723 6.539291 6.602105 7.519348 42 H 5.270870 6.507900 2.255763 3.352203 3.524744 43 H 4.698717 6.963956 3.829196 2.596432 2.699761 6 7 8 9 10 6 N 0.000000 7 N 2.252048 0.000000 8 N 2.186519 1.354622 0.000000 9 N 8.175270 6.619110 6.150002 0.000000 10 N 15.668734 14.236086 13.682855 7.618618 0.000000 11 C 1.354957 1.320962 2.090684 7.806638 15.402861 12 C 1.323064 2.200099 1.340253 7.189851 14.598039 13 C 3.609657 2.432633 1.452950 4.916681 12.379946 14 C 4.478885 2.869908 2.437660 3.778893 11.382484 15 C 4.913871 3.728755 3.282408 3.579079 10.928781 16 C 5.530824 4.205198 4.195420 3.980189 11.039892 17 C 6.109138 5.150685 5.125916 4.763823 11.227938 18 C 6.374008 5.821042 5.496500 5.025411 11.066527 19 C 5.639637 5.340564 4.740078 4.988245 11.294677 20 C 4.749783 4.255670 3.530635 4.471052 11.373947 21 C 5.772184 4.328536 3.757674 2.409000 9.955211 22 C 7.079659 5.392699 5.045932 1.301630 8.877451 23 C 9.190990 7.256617 7.183445 2.307214 7.767390 24 C 9.294856 7.566428 7.257247 1.377033 6.865494 25 C 10.620323 8.979608 8.587066 2.459606 5.389720 26 C 11.800776 10.040466 9.745639 3.737110 4.831707 27 C 13.033244 11.342304 10.983182 4.876812 3.509231 28 C 13.203914 11.689700 11.194550 5.074757 2.595187 29 C 12.168903 10.801653 10.209918 4.229927 3.509932 30 C 10.843314 9.428216 8.869541 2.846428 4.832604 31 C 14.561470 13.095602 12.565360 6.476600 1.159923 32 H 2.151018 2.100276 3.131395 8.556541 16.149771 33 H 2.150939 3.228121 2.128730 7.337485 14.521543 34 H 5.850314 4.196901 4.458835 4.078840 11.143030 35 H 7.404885 6.901550 6.580320 5.470285 10.792719 36 H 6.020018 4.874699 4.031689 2.575379 9.734051 37 H 10.052539 8.035310 8.076493 3.350145 7.730115 38 H 11.847056 9.955641 9.788762 4.091026 5.633015 39 H 13.944331 12.180162 11.881919 5.838993 3.491752 40 H 12.482332 11.274923 10.588757 4.862809 3.493117 41 H 10.065152 8.802674 8.150411 2.480594 5.648597 42 H 3.933966 3.307937 2.069083 4.966243 12.169572 43 H 4.155729 2.792755 2.085190 5.146678 12.507000 11 12 13 14 15 11 C 0.000000 12 C 2.093044 0.000000 13 C 3.481081 2.536815 0.000000 14 C 4.054970 3.613152 1.517799 0.000000 15 C 4.648390 4.116473 2.695001 1.576239 0.000000 16 C 5.027083 5.030812 3.891596 2.589783 1.477093 17 C 5.737141 5.719454 4.986078 3.826791 2.449117 18 C 6.303968 5.854996 5.307245 4.375623 2.812597 19 C 5.798941 4.951092 4.519998 3.903477 2.440538 20 C 4.868984 3.899891 3.187463 2.689118 1.467846 21 C 5.471867 4.787472 2.599102 1.467607 1.585898 22 C 6.607437 6.173209 3.887444 2.619829 2.679746 23 C 8.505883 8.405553 6.089096 4.793036 4.887736 24 C 8.792900 8.377227 6.050056 4.835057 4.713927 25 C 10.190586 9.648260 7.335255 6.190068 5.939371 26 C 11.280926 10.866251 8.499102 7.333492 7.180479 27 C 12.570790 12.059059 9.709798 8.584853 8.346276 28 C 12.874651 12.167711 9.905261 8.852646 8.465020 29 C 11.940410 11.101022 8.933835 7.939746 7.449851 30 C 10.577129 9.797743 7.605323 6.570316 6.120572 31 C 14.269891 13.504215 11.267191 10.247727 9.819205 32 H 1.080241 3.137232 4.463235 4.871256 5.415264 33 H 3.151144 1.079560 2.875927 4.062482 4.426871 34 H 5.111687 5.456066 4.160120 2.758445 2.218034 35 H 7.357429 6.902831 6.352159 5.383984 3.811590 36 H 5.943978 4.883214 2.756789 2.175857 2.211747 37 H 9.280587 9.329934 7.031091 5.733946 5.865875 38 H 11.217189 10.979399 8.583557 7.387440 7.379462 39 H 13.424855 12.995064 10.614607 9.476387 9.296099 40 H 12.361986 11.380879 9.328731 8.420081 7.828855 41 H 9.898355 8.992093 6.911176 5.949486 5.390965 42 H 4.146375 2.666545 1.086131 2.177502 2.913921 43 H 3.904483 3.175545 1.092858 2.119810 3.566149 16 17 18 19 20 16 C 0.000000 17 C 1.346895 0.000000 18 C 2.412497 1.446709 0.000000 19 C 2.781738 2.387679 1.352970 0.000000 20 C 2.439764 2.728402 2.347133 1.338328 0.000000 21 C 2.639144 3.739908 4.071135 3.655415 2.644636 22 C 3.098590 4.144639 4.660996 4.595850 3.858229 23 C 4.749080 5.605303 6.334969 6.635455 6.124594 24 C 4.810981 5.542392 5.966536 6.145735 5.721553 25 C 6.043277 6.588291 6.819727 7.022723 6.761504 26 C 7.160747 7.706722 8.047517 8.346121 8.090179 27 C 8.346846 8.780398 8.986490 9.287396 9.134333 28 C 8.574637 8.888778 8.867704 9.090204 9.045971 29 C 7.676361 7.948770 7.778899 7.899485 7.887203 30 C 6.369553 6.747643 6.678334 6.775760 6.657404 31 C 9.929815 10.167033 10.060368 10.286819 10.317670 32 H 5.552416 6.185025 6.878202 6.531271 5.709438 33 H 5.515238 6.118208 6.008287 4.924580 3.923071 34 H 1.082051 2.112129 3.396912 3.863699 3.430094 35 H 3.309504 2.182042 1.088730 2.160618 3.326716 36 H 3.478095 4.393742 4.389631 3.712182 2.709602 37 H 5.579621 6.381145 7.197872 7.603761 7.136000 38 H 7.264115 7.901091 8.421633 8.773031 8.436031 39 H 9.232535 9.676386 9.953357 10.304480 10.142865 40 H 8.133835 8.301652 7.944842 7.990356 8.075371 41 H 5.776790 6.114456 5.890297 5.863447 5.766354 42 H 4.308429 5.250471 5.277315 4.279107 2.972910 43 H 4.677051 5.874005 6.294324 5.557448 4.223606 21 22 23 24 25 21 C 0.000000 22 C 1.477314 0.000000 23 C 3.889250 2.423827 0.000000 24 C 3.612444 2.217118 1.367462 0.000000 25 C 4.864648 3.588788 2.539610 1.475926 0.000000 26 C 6.093702 4.721122 3.028656 2.508380 1.400580 27 C 7.279473 5.973842 4.409895 3.779598 2.421903 28 C 7.451420 6.309435 5.209351 4.270328 2.794533 29 C 6.492436 5.521789 4.950437 3.765365 2.422015 30 C 5.132790 4.136943 3.768348 2.486241 1.400023 31 C 8.829612 7.727426 6.620500 5.705578 4.229797 32 H 6.297024 7.320533 9.049098 9.455303 10.880983 33 H 5.004618 6.457562 8.793656 8.604618 9.780891 34 H 2.954963 3.065861 4.302621 4.667726 5.992575 35 H 4.916928 5.317092 6.744746 6.290470 6.954069 36 H 1.085141 2.129959 4.480021 3.913450 4.952193 37 H 4.931866 3.482851 1.080101 2.211299 2.943447 38 H 6.288244 4.840388 2.737712 2.738075 2.162667 39 H 8.220264 6.865236 5.071130 4.653265 3.404508 40 H 6.953468 6.157568 5.889757 4.632790 3.404729 41 H 4.484262 3.744095 4.035010 2.678923 2.147564 42 H 2.758780 4.154199 6.486255 6.218878 7.372122 43 H 3.082001 4.118691 6.094686 6.157486 7.448479 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408094 1.399782 0.000000 29 C 2.788301 2.425752 1.399139 0.000000 30 C 2.413157 2.788101 2.407919 1.386038 0.000000 31 C 3.719987 2.453917 1.435264 2.454256 3.720546 32 H 11.914148 13.229629 13.600815 12.715867 11.343301 33 H 11.052048 12.176647 12.171150 11.035984 9.787917 34 H 6.965585 8.224701 8.626635 7.873167 6.547665 35 H 8.135532 8.953546 8.742093 7.662604 6.695011 36 H 6.254262 7.324272 7.326502 6.257178 4.969590 37 H 2.922885 4.252878 5.282630 5.303571 4.304138 38 H 1.084285 2.131170 3.384678 3.872424 3.401967 39 H 2.146740 1.083933 2.157400 3.407688 3.872019 40 H 3.872350 3.407848 2.156819 1.084055 2.147518 41 H 3.392608 3.871386 3.392299 2.144614 1.083319 42 H 8.612800 9.735029 9.782405 8.715661 7.447809 43 H 8.515333 9.743498 10.027960 9.146316 7.828828 31 32 33 34 35 31 C 0.000000 32 H 15.008538 0.000000 33 H 13.459916 4.166769 0.000000 34 H 10.013312 5.505238 6.081194 0.000000 35 H 9.844386 7.894638 7.003125 4.191032 0.000000 36 H 8.644584 6.866902 4.866352 3.964527 5.171070 37 H 6.622327 9.745608 9.771943 5.007298 7.548105 38 H 4.583059 11.782274 11.258316 6.909482 8.579707 39 H 2.675567 14.046976 13.148872 9.029971 9.907796 40 H 2.676259 13.178273 11.222360 8.454511 7.750471 41 H 4.596117 10.708670 8.916208 6.110420 5.937347 42 H 11.091090 5.195512 2.573220 4.784631 6.269220 43 H 11.392622 4.811170 3.530205 4.754661 7.325266 36 37 38 39 40 36 H 0.000000 37 H 5.552039 0.000000 38 H 6.590880 2.280132 0.000000 39 H 8.313188 4.706437 2.453986 0.000000 40 H 6.588852 6.321156 4.956444 4.302932 0.000000 41 H 4.192789 4.776006 4.296089 4.955306 2.475564 42 H 2.492008 7.491851 8.824147 10.689353 8.995580 43 H 3.226135 6.971008 8.516606 10.594016 9.604687 41 42 43 41 H 0.000000 42 H 6.655733 0.000000 43 H 7.231066 1.776000 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257362 0.0643523 0.0619502 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7328260186 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6986822777 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000387 0.000209 -0.000136 Rot= 1.000000 -0.000005 -0.000003 0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1447. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2242 2159. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1447. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3326 1225. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405518 A.U. after 7 cycles NFock= 7 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 0.000004805 -0.000006698 0.000010490 2 9 0.000007063 0.000001879 0.000000507 3 9 0.000008731 0.000001399 -0.000003271 4 8 -0.000004123 -0.000008681 -0.000019381 5 1 0.000001899 0.000005557 0.000021245 6 7 0.000023185 0.000007719 -0.000006241 7 7 -0.000005129 -0.000004202 -0.000000943 8 7 0.000011006 0.000001970 -0.000008148 9 7 0.000009645 0.000006697 0.000003713 10 7 -0.000020761 0.000007839 0.000005275 11 6 -0.000009997 -0.000003341 0.000013298 12 6 -0.000020945 0.000018146 -0.000008125 13 6 0.000017725 0.000003487 -0.000002034 14 6 -0.000013747 0.000009997 0.000010572 15 6 0.000004890 -0.000005749 -0.000035287 16 6 0.000006981 0.000008288 0.000004989 17 6 -0.000019126 -0.000010402 -0.000002206 18 6 -0.000007716 -0.000000170 0.000005915 19 6 0.000010728 0.000019797 -0.000007912 20 6 -0.000017632 -0.000024127 0.000016324 21 6 0.000015196 -0.000000401 0.000013544 22 6 -0.000002694 0.000009683 -0.000012661 23 6 -0.000009067 -0.000006772 -0.000004614 24 6 0.000001123 -0.000007967 0.000002512 25 6 -0.000000334 -0.000004503 -0.000001800 26 6 -0.000000506 -0.000013729 0.000002666 27 6 -0.000006854 -0.000011915 0.000008640 28 6 -0.000014443 0.000004036 -0.000004543 29 6 0.000001618 0.000014344 -0.000005567 30 6 0.000002196 0.000009638 0.000004745 31 6 0.000036649 -0.000019972 -0.000007482 32 1 0.000001816 0.000001725 0.000005474 33 1 -0.000000947 -0.000003429 0.000004845 34 1 0.000003779 0.000001238 -0.000001038 35 1 -0.000002728 -0.000005549 -0.000000504 36 1 -0.000004980 -0.000003235 -0.000002118 37 1 0.000003077 0.000003059 -0.000001735 38 1 0.000000543 0.000005233 0.000002646 39 1 0.000001947 -0.000001834 -0.000005193 40 1 -0.000001446 -0.000003841 -0.000002706 41 1 -0.000003208 -0.000000510 0.000004782 42 1 0.000000661 -0.000003261 0.000000897 43 1 -0.000008882 0.000008558 0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036649 RMS 0.000009915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031252 RMS 0.000005242 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= -3.43D-08 DEPred=-4.13D-08 R= 8.31D-01 Trust test= 8.31D-01 RLast= 2.21D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00135 0.00279 0.00964 0.01060 0.01092 Eigenvalues --- 0.01184 0.01450 0.01520 0.01670 0.01788 Eigenvalues --- 0.01815 0.01839 0.01907 0.02021 0.02098 Eigenvalues --- 0.02100 0.02150 0.02156 0.02159 0.02186 Eigenvalues --- 0.02187 0.02211 0.02215 0.02217 0.02286 Eigenvalues --- 0.02372 0.02375 0.02439 0.02465 0.02521 Eigenvalues --- 0.02638 0.02820 0.02948 0.03568 0.03991 Eigenvalues --- 0.04323 0.04661 0.05287 0.05754 0.06657 Eigenvalues --- 0.07626 0.08748 0.09158 0.09965 0.12069 Eigenvalues --- 0.12878 0.15369 0.15874 0.15960 0.15999 Eigenvalues --- 0.16000 0.16004 0.16009 0.16058 0.16201 Eigenvalues --- 0.16648 0.17134 0.17956 0.20312 0.20944 Eigenvalues --- 0.22000 0.22737 0.22845 0.23196 0.23418 Eigenvalues --- 0.23773 0.24022 0.24318 0.24651 0.24850 Eigenvalues --- 0.24961 0.25000 0.25240 0.25830 0.26522 Eigenvalues --- 0.28443 0.30151 0.30565 0.30899 0.32239 Eigenvalues --- 0.32958 0.33348 0.34361 0.34774 0.34986 Eigenvalues --- 0.35082 0.35106 0.35245 0.35342 0.35401 Eigenvalues --- 0.35421 0.35431 0.35576 0.35680 0.35759 Eigenvalues --- 0.35935 0.35968 0.36621 0.39874 0.40816 Eigenvalues --- 0.41966 0.42561 0.44439 0.45799 0.46401 Eigenvalues --- 0.46659 0.47289 0.47929 0.48881 0.49131 Eigenvalues --- 0.50101 0.50919 0.51290 0.52322 0.54410 Eigenvalues --- 0.54787 0.55947 0.56942 0.57973 0.60020 Eigenvalues --- 0.63803 0.66687 1.28994 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-6.21856794D-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: 0.86469 0.51283 -0.34193 -0.03560 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025600 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29242 0.00001 -0.00004 0.00004 0.00000 3.29243 R2 3.23954 -0.00001 0.00002 -0.00002 -0.00000 3.23954 R3 2.53810 -0.00001 0.00002 -0.00003 -0.00002 2.53808 R4 2.55195 0.00001 -0.00001 0.00004 0.00003 2.55198 R5 1.84819 -0.00002 0.00004 -0.00005 -0.00001 1.84819 R6 2.59914 0.00001 -0.00005 0.00003 -0.00002 2.59912 R7 2.56050 0.00002 -0.00003 0.00003 0.00000 2.56050 R8 2.50023 -0.00000 -0.00002 0.00001 -0.00001 2.50022 R9 2.55987 -0.00000 0.00001 0.00001 0.00002 2.55989 R10 2.49626 -0.00001 0.00001 -0.00002 -0.00000 2.49625 R11 2.53271 0.00000 0.00002 -0.00000 0.00002 2.53273 R12 2.74568 -0.00000 -0.00002 0.00002 -0.00000 2.74568 R13 2.45972 0.00001 -0.00001 0.00001 0.00000 2.45973 R14 2.60222 0.00001 -0.00002 0.00003 0.00001 2.60223 R15 2.19194 0.00001 -0.00001 0.00001 0.00000 2.19194 R16 2.04136 -0.00000 0.00001 -0.00001 -0.00000 2.04136 R17 2.04007 -0.00000 0.00001 -0.00001 -0.00001 2.04007 R18 2.86822 0.00001 -0.00002 0.00005 0.00003 2.86826 R19 2.05249 -0.00000 0.00001 -0.00002 -0.00001 2.05248 R20 2.06520 -0.00001 0.00002 -0.00004 -0.00002 2.06519 R21 2.97866 -0.00001 0.00010 -0.00009 0.00001 2.97867 R22 2.77338 -0.00001 -0.00001 -0.00002 -0.00002 2.77335 R23 2.79130 -0.00001 0.00001 -0.00003 -0.00002 2.79128 R24 2.77383 -0.00001 -0.00001 -0.00003 -0.00004 2.77379 R25 2.99691 0.00001 -0.00001 0.00007 0.00006 2.99697 R26 2.54526 0.00000 0.00000 0.00001 0.00001 2.54527 R27 2.04478 -0.00000 0.00000 -0.00000 -0.00000 2.04478 R28 2.73388 0.00000 -0.00002 0.00002 -0.00000 2.73388 R29 2.55674 0.00001 -0.00000 0.00002 0.00002 2.55676 R30 2.05740 -0.00000 0.00001 -0.00001 0.00000 2.05740 R31 2.52907 0.00001 0.00002 -0.00001 0.00001 2.52909 R32 2.79172 -0.00000 0.00000 -0.00000 -0.00000 2.79172 R33 2.05062 -0.00001 0.00001 -0.00002 -0.00001 2.05061 R34 2.58413 0.00000 -0.00000 0.00000 0.00000 2.58413 R35 2.04109 -0.00000 0.00001 -0.00002 -0.00000 2.04109 R36 2.78910 0.00000 -0.00000 0.00001 0.00000 2.78910 R37 2.64671 0.00001 -0.00001 0.00002 0.00001 2.64672 R38 2.64566 0.00001 -0.00001 0.00003 0.00002 2.64568 R39 2.61820 -0.00000 -0.00001 -0.00001 -0.00001 2.61819 R40 2.04900 -0.00001 0.00002 -0.00002 -0.00001 2.04899 R41 2.64521 0.00001 -0.00000 0.00002 0.00002 2.64522 R42 2.04834 -0.00000 0.00001 -0.00001 -0.00000 2.04833 R43 2.64399 0.00001 -0.00001 0.00002 0.00001 2.64400 R44 2.71226 -0.00001 0.00001 -0.00003 -0.00002 2.71224 R45 2.61923 -0.00001 0.00000 -0.00002 -0.00002 2.61921 R46 2.04857 -0.00000 0.00001 -0.00001 -0.00000 2.04857 R47 2.04718 -0.00000 0.00001 -0.00001 -0.00001 2.04717 A1 1.55416 0.00001 0.00000 0.00001 0.00002 1.55418 A2 1.86613 -0.00000 0.00003 -0.00002 0.00001 1.86615 A3 1.79422 -0.00001 0.00002 0.00000 0.00003 1.79425 A4 1.79367 -0.00001 -0.00002 0.00004 0.00002 1.79369 A5 1.91028 0.00001 0.00001 -0.00002 -0.00002 1.91026 A6 2.09540 -0.00001 -0.00002 -0.00001 -0.00002 2.09538 A7 2.27722 0.00000 0.00000 0.00003 0.00004 2.27726 A8 1.94944 -0.00000 0.00001 -0.00001 -0.00000 1.94944 A9 2.00037 0.00001 0.00000 -0.00003 -0.00003 2.00034 A10 2.15890 -0.00000 -0.00001 0.00004 0.00003 2.15893 A11 2.12392 -0.00001 0.00000 -0.00001 -0.00000 2.12392 A12 1.92621 -0.00000 -0.00002 0.00001 -0.00001 1.92620 A13 2.21281 0.00001 -0.00003 0.00005 0.00002 2.21283 A14 2.14417 -0.00001 0.00004 -0.00006 -0.00002 2.14415 A15 1.92443 -0.00001 -0.00002 0.00001 -0.00001 1.92442 A16 1.88997 0.00000 -0.00001 0.00003 0.00002 1.88999 A17 1.90531 0.00001 -0.00002 0.00003 0.00001 1.90532 A18 1.96231 0.00000 0.00001 -0.00000 0.00001 1.96232 A19 1.87558 -0.00000 0.00003 -0.00006 -0.00003 1.87555 A20 1.90565 -0.00000 0.00001 -0.00002 -0.00000 1.90565 A21 1.97540 0.00001 0.00000 0.00001 0.00002 1.97542 A22 2.00478 -0.00000 -0.00001 -0.00002 -0.00003 2.00476 A23 2.00808 -0.00000 0.00000 -0.00001 -0.00000 2.00808 A24 2.11439 -0.00001 0.00000 -0.00001 -0.00001 2.11438 A25 2.11269 -0.00001 0.00001 -0.00002 -0.00001 2.11268 A26 2.02443 0.00000 -0.00004 0.00004 0.00000 2.02443 A27 2.16543 -0.00000 0.00003 0.00001 0.00004 2.16547 A28 1.95270 -0.00000 0.00002 -0.00001 0.00001 1.95271 A29 2.07617 0.00000 0.00001 -0.00002 -0.00001 2.07617 A30 2.09355 -0.00000 -0.00003 -0.00001 -0.00004 2.09351 A31 2.09810 0.00001 -0.00004 0.00004 -0.00001 2.09809 A32 2.08314 -0.00001 0.00003 -0.00004 -0.00001 2.08313 A33 2.10183 -0.00000 0.00001 -0.00000 0.00001 2.10184 A34 2.10757 0.00000 -0.00001 0.00003 0.00002 2.10759 A35 2.07550 0.00000 -0.00003 0.00002 -0.00001 2.07549 A36 2.08390 -0.00000 0.00005 -0.00005 -0.00000 2.08390 A37 2.04211 0.00000 0.00003 -0.00000 0.00003 2.04214 A38 2.06096 -0.00000 -0.00001 -0.00003 -0.00003 2.06093 A39 2.16626 0.00000 -0.00002 0.00003 0.00002 2.16628 A40 2.11902 -0.00001 -0.00002 -0.00002 -0.00004 2.11897 A41 2.05899 -0.00001 0.00002 -0.00003 -0.00001 2.05899 A42 2.11180 -0.00000 -0.00002 -0.00000 -0.00002 2.11178 A43 2.10799 0.00001 0.00000 0.00003 0.00003 2.10802 A44 2.19297 0.00000 -0.00000 -0.00001 -0.00001 2.19296 A45 2.02692 -0.00000 0.00001 0.00001 0.00002 2.02694 A46 2.12941 0.00000 0.00002 -0.00002 0.00000 2.12942 A47 1.92669 -0.00000 -0.00000 0.00002 0.00002 1.92671 A48 1.94660 -0.00000 -0.00003 0.00002 -0.00001 1.94659 A49 1.99234 -0.00000 0.00000 -0.00001 -0.00001 1.99233 A50 2.19524 -0.00000 0.00002 -0.00002 -0.00000 2.19524 A51 2.09550 0.00001 -0.00002 0.00003 0.00001 2.09551 A52 1.93177 -0.00000 -0.00001 -0.00001 -0.00002 1.93175 A53 2.10237 0.00000 0.00000 0.00002 0.00002 2.10240 A54 2.24898 -0.00000 0.00001 -0.00001 -0.00001 2.24897 A55 1.99703 0.00000 -0.00000 0.00002 0.00001 1.99704 A56 2.07819 0.00000 -0.00000 0.00001 0.00000 2.07819 A57 2.20793 -0.00001 0.00001 -0.00002 -0.00002 2.20791 A58 2.11826 -0.00000 0.00001 -0.00002 -0.00001 2.11824 A59 2.08788 0.00000 -0.00000 0.00001 0.00000 2.08788 A60 2.07705 0.00000 -0.00000 0.00001 0.00001 2.07706 A61 2.10751 -0.00000 0.00000 -0.00001 -0.00001 2.10750 A62 2.10248 0.00000 -0.00002 0.00002 0.00001 2.10248 A63 2.07314 -0.00000 0.00001 -0.00001 -0.00000 2.07314 A64 2.08861 -0.00000 0.00001 -0.00002 -0.00001 2.08861 A65 2.09909 -0.00000 0.00001 -0.00001 -0.00000 2.09909 A66 2.09546 0.00001 -0.00002 0.00003 0.00001 2.09547 A67 2.09699 0.00001 -0.00003 0.00004 0.00002 2.09701 A68 2.09246 -0.00001 0.00002 -0.00002 -0.00001 2.09245 A69 2.09372 -0.00000 0.00001 -0.00002 -0.00001 2.09372 A70 2.08849 -0.00001 0.00002 -0.00003 -0.00001 2.08848 A71 2.09529 0.00001 -0.00002 0.00003 0.00001 2.09530 A72 2.09940 0.00000 -0.00000 0.00000 0.00000 2.09940 A73 2.10769 0.00000 -0.00001 0.00001 -0.00000 2.10768 A74 2.07988 0.00000 -0.00001 0.00002 0.00001 2.07989 A75 2.09561 -0.00000 0.00002 -0.00002 -0.00000 2.09561 A76 3.14151 0.00000 -0.00007 0.00007 -0.00001 3.14150 A77 3.14192 -0.00003 -0.00019 -0.00032 -0.00051 3.14141 D1 0.00653 0.00001 -0.00005 0.00019 0.00013 0.00666 D2 3.13236 0.00000 -0.00001 0.00008 0.00007 3.13243 D3 -0.00755 -0.00001 0.00005 -0.00019 -0.00014 -0.00769 D4 3.12292 -0.00000 0.00004 -0.00008 -0.00004 3.12288 D5 -0.84973 0.00000 0.00021 0.00000 0.00021 -0.84952 D6 1.68003 -0.00000 0.00020 -0.00002 0.00019 1.68022 D7 2.90208 0.00001 0.00017 0.00003 0.00020 2.90229 D8 -0.00786 -0.00001 -0.00003 -0.00009 -0.00012 -0.00798 D9 3.13450 -0.00000 0.00001 -0.00004 -0.00003 3.13447 D10 0.00689 0.00001 0.00003 0.00013 0.00016 0.00704 D11 -3.13227 -0.00000 0.00004 -0.00007 -0.00003 -3.13230 D12 -0.00082 0.00000 -0.00000 0.00007 0.00007 -0.00075 D13 3.11808 0.00000 -0.00024 0.00018 -0.00006 3.11802 D14 0.00549 0.00000 0.00002 0.00001 0.00003 0.00552 D15 -3.13686 -0.00000 -0.00002 -0.00003 -0.00006 -3.13691 D16 -0.00406 -0.00001 -0.00002 -0.00013 -0.00015 -0.00421 D17 3.13521 0.00000 -0.00003 0.00006 0.00003 3.13524 D18 -3.11983 -0.00001 0.00025 -0.00026 -0.00000 -3.11984 D19 0.01944 0.00000 0.00024 -0.00006 0.00018 0.01962 D20 -0.84115 0.00000 -0.00013 -0.00012 -0.00025 -0.84140 D21 -2.99477 0.00000 -0.00012 -0.00015 -0.00027 -2.99504 D22 1.21550 -0.00000 -0.00012 -0.00016 -0.00028 1.21522 D23 2.27232 -0.00000 -0.00042 0.00002 -0.00041 2.27191 D24 0.11869 -0.00000 -0.00042 -0.00001 -0.00043 0.11826 D25 -1.95422 -0.00000 -0.00042 -0.00003 -0.00044 -1.95466 D26 -0.00355 -0.00000 0.00003 -0.00012 -0.00009 -0.00364 D27 -3.13037 -0.00000 -0.00000 -0.00003 -0.00003 -3.13040 D28 -0.00253 -0.00000 0.00001 -0.00003 -0.00002 -0.00255 D29 -3.13482 0.00000 -0.00002 0.00002 0.00000 -3.13482 D30 1.17678 0.00000 -0.00001 0.00004 0.00002 1.17681 D31 -1.31016 0.00000 -0.00001 0.00006 0.00005 -1.31010 D32 -2.61576 -0.00000 0.00002 0.00001 0.00003 -2.61573 D33 -2.99547 0.00000 -0.00003 0.00009 0.00005 -2.99542 D34 0.80078 0.00000 -0.00003 0.00011 0.00008 0.80086 D35 -0.50482 -0.00000 -0.00000 0.00006 0.00006 -0.50476 D36 -0.89809 -0.00000 0.00001 0.00003 0.00003 -0.89806 D37 2.89816 0.00000 0.00001 0.00005 0.00006 2.89822 D38 1.59256 -0.00000 0.00004 0.00000 0.00004 1.59259 D39 -0.03317 0.00000 -0.00004 0.00007 0.00003 -0.03314 D40 -2.58353 -0.00000 -0.00007 -0.00001 -0.00007 -2.58360 D41 2.44361 0.00000 -0.00004 0.00005 0.00002 2.44362 D42 -0.10675 -0.00000 -0.00007 -0.00002 -0.00009 -0.10684 D43 0.08077 -0.00000 0.00007 -0.00004 0.00002 0.08079 D44 2.67705 0.00000 0.00000 -0.00000 0.00000 2.67706 D45 -2.39860 -0.00000 0.00003 -0.00002 0.00001 -2.39859 D46 0.19768 -0.00000 -0.00003 0.00002 -0.00001 0.19767 D47 -2.87842 -0.00000 -0.00003 -0.00004 -0.00007 -2.87849 D48 0.27961 -0.00000 -0.00004 -0.00003 -0.00007 0.27954 D49 -0.25761 0.00000 -0.00000 0.00003 0.00003 -0.25758 D50 2.90042 0.00000 -0.00000 0.00003 0.00003 2.90045 D51 2.30517 0.00000 -0.00000 -0.00004 -0.00005 2.30513 D52 -0.81998 -0.00000 -0.00001 -0.00004 -0.00005 -0.82003 D53 0.02683 0.00000 0.00005 -0.00002 0.00003 0.02686 D54 3.06871 0.00000 0.00007 0.00001 0.00008 3.06880 D55 -2.54443 -0.00000 0.00004 -0.00010 -0.00006 -2.54450 D56 0.49746 -0.00000 0.00006 -0.00008 -0.00002 0.49744 D57 1.18242 -0.00000 0.00002 -0.00002 0.00000 1.18243 D58 -2.05887 -0.00000 0.00005 0.00000 0.00005 -2.05882 D59 -0.23438 0.00000 -0.00008 0.00010 0.00002 -0.23436 D60 -2.57232 0.00000 -0.00004 0.00005 0.00001 -2.57231 D61 2.28127 0.00000 -0.00006 0.00002 -0.00004 2.28123 D62 -0.05667 -0.00000 -0.00003 -0.00003 -0.00006 -0.05672 D63 3.12942 -0.00000 -0.00001 -0.00002 -0.00003 3.12939 D64 -0.20672 0.00000 0.00003 -0.00004 -0.00000 -0.20673 D65 -0.02879 -0.00000 -0.00000 -0.00003 -0.00003 -0.02882 D66 2.91826 0.00000 0.00004 -0.00004 -0.00001 2.91825 D67 -2.84729 0.00000 -0.00008 0.00009 0.00001 -2.84729 D68 0.46491 -0.00000 -0.00011 0.00005 -0.00006 0.46485 D69 0.48526 -0.00000 -0.00012 0.00010 -0.00002 0.48523 D70 -2.48573 -0.00000 -0.00016 0.00007 -0.00009 -2.48582 D71 -0.25178 -0.00000 0.00020 -0.00017 0.00003 -0.25175 D72 2.70788 -0.00000 0.00023 -0.00014 0.00009 2.70797 D73 2.79008 0.00000 -0.00013 0.00018 0.00004 2.79012 D74 -0.24877 0.00000 -0.00016 0.00015 -0.00001 -0.24878 D75 -0.05415 0.00000 -0.00018 0.00001 -0.00017 -0.05432 D76 3.07082 -0.00000 -0.00014 -0.00010 -0.00023 3.07059 D77 1.28176 -0.00000 -0.00011 -0.00007 -0.00018 1.28158 D78 -1.87645 -0.00001 -0.00007 -0.00018 -0.00025 -1.87670 D79 -2.67146 0.00000 -0.00013 -0.00002 -0.00016 -2.67162 D80 0.45351 -0.00000 -0.00009 -0.00014 -0.00022 0.45329 D81 0.00740 0.00000 -0.00005 0.00017 0.00012 0.00752 D82 3.13887 0.00000 -0.00001 0.00011 0.00010 3.13897 D83 -3.12189 0.00000 -0.00003 0.00005 0.00002 -3.12187 D84 0.00959 -0.00000 0.00000 -0.00001 -0.00001 0.00958 D85 -2.95219 -0.00000 0.00001 -0.00006 -0.00005 -2.95224 D86 0.18999 -0.00000 0.00002 -0.00008 -0.00005 0.18993 D87 0.19994 -0.00000 -0.00002 -0.00001 -0.00003 0.19992 D88 -2.94107 -0.00000 -0.00001 -0.00002 -0.00003 -2.94110 D89 -3.13204 -0.00000 0.00001 -0.00002 -0.00000 -3.13204 D90 0.02185 -0.00000 0.00002 -0.00003 -0.00001 0.02184 D91 0.00898 -0.00000 0.00000 -0.00000 -0.00000 0.00898 D92 -3.12032 -0.00000 0.00001 -0.00001 -0.00000 -3.12033 D93 3.13403 0.00000 -0.00001 0.00002 0.00000 3.13403 D94 -0.00640 0.00000 -0.00002 0.00002 0.00000 -0.00640 D95 -0.00700 0.00000 -0.00000 0.00001 0.00000 -0.00700 D96 3.13576 0.00000 -0.00001 0.00001 -0.00000 3.13576 D97 -0.00482 -0.00000 -0.00000 -0.00000 -0.00001 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14018 D99 3.12469 -0.00000 -0.00001 0.00001 -0.00000 3.12468 D100 -0.01068 0.00000 -0.00001 0.00001 0.00000 -0.01068 D101 -0.00143 0.00000 -0.00000 0.00001 0.00001 -0.00142 D102 -3.13979 0.00000 0.00000 0.00002 0.00002 -3.13977 D103 3.13396 0.00000 -0.00000 0.00001 0.00001 3.13396 D104 -0.00441 0.00000 0.00000 0.00001 0.00001 -0.00439 D105 0.00338 -0.00000 0.00000 -0.00001 -0.00001 0.00336 D106 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14145 -0.00000 -0.00000 -0.00002 -0.00002 -3.14147 D108 -0.00165 -0.00000 -0.00000 -0.00001 -0.00001 -0.00166 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14131 0.00000 0.00001 -0.00000 0.00001 3.14132 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00152 -0.00000 0.00001 -0.00001 -0.00000 0.00151 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001128 0.000006 NO RMS Displacement 0.000256 0.000004 NO Predicted change in Energy=-2.526828D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.722500 5.243433 7.310925 2 9 0 -1.084082 8.017823 3.887119 3 9 0 3.938246 9.708277 4.055915 4 8 0 3.113925 5.633724 4.849327 5 1 0 3.283653 5.418640 3.910470 6 7 0 5.212922 7.482343 0.928198 7 7 0 4.354104 6.046818 2.435956 8 7 0 4.959492 7.083758 3.063088 9 7 0 2.065571 7.505499 8.473223 10 7 0 -0.535301 9.408993 15.376526 11 6 0 4.530158 6.334941 1.158879 12 6 0 5.460472 7.926806 2.149531 13 6 0 4.959995 7.156506 4.514215 14 6 0 3.561121 6.918358 5.052918 15 6 0 2.448909 8.030863 4.953593 16 6 0 1.090639 7.559817 4.614484 17 6 0 0.150348 8.435959 4.211535 18 6 0 0.392486 9.854758 4.357622 19 6 0 1.682032 10.263522 4.334388 20 6 0 2.691453 9.395250 4.469717 21 6 0 3.116509 7.539973 6.305814 22 6 0 2.335327 6.873383 7.367826 23 6 0 1.063137 5.467109 8.877448 24 6 0 1.343976 6.721053 9.345110 25 6 0 0.941938 7.282012 10.649736 26 6 0 0.408693 6.470518 11.659073 27 6 0 0.025011 7.012444 12.875082 28 6 0 0.176969 8.385582 13.100508 29 6 0 0.715242 9.206114 12.103214 30 6 0 1.093331 8.652962 10.889894 31 6 0 -0.216846 8.951612 14.359267 32 1 0 4.153127 5.694023 0.375304 33 1 0 5.984517 8.832857 2.413900 34 1 0 0.855338 6.507795 4.707824 35 1 0 -0.444979 10.491400 4.638113 36 1 0 3.761589 8.312621 6.711283 37 1 0 0.504303 4.675403 9.354437 38 1 0 0.299413 5.402724 11.505647 39 1 0 -0.385575 6.376941 13.651267 40 1 0 0.833579 10.269085 12.280028 41 1 0 1.510586 9.282172 10.112999 42 1 0 5.357692 8.123916 4.806835 43 1 0 5.603478 6.368210 4.912762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224614 0.000000 3 F 5.953105 5.301877 0.000000 4 O 2.854445 4.922706 4.232138 0.000000 5 H 3.745796 5.082658 4.341732 0.978019 0.000000 6 N 7.611502 6.978124 4.045021 4.816475 4.107906 7 N 5.597865 5.963607 4.025355 2.744641 1.927347 8 N 5.648809 6.170599 2.986093 2.949469 2.509803 9 N 2.566238 5.587052 5.279371 4.211320 5.163082 10 N 9.354329 11.586327 12.176141 11.763988 12.727048 11 C 6.849964 6.464912 4.485819 4.014577 3.156682 12 C 6.914689 6.771905 3.020780 4.248931 3.759036 13 C 4.686450 6.137262 2.786673 2.416432 2.488937 14 C 3.359241 4.913840 2.986618 1.375397 1.905605 15 C 3.722157 3.690469 2.416126 2.489858 2.934044 16 C 3.610495 2.338428 3.610643 2.803332 3.144771 17 C 4.719121 1.343094 3.998898 4.128207 4.360328 18 C 5.635180 2.403323 3.561586 5.046299 5.313938 19 C 5.836326 3.590905 2.340159 4.873449 5.120330 20 C 5.123370 4.060959 1.350448 3.804164 4.059173 21 C 2.868380 4.870667 3.230920 2.398988 3.204007 22 C 1.742278 5.011729 4.644861 2.913041 3.868967 23 C 1.714288 6.001673 7.035691 4.523191 5.440948 24 C 2.542548 6.112835 6.605250 4.952481 5.915567 25 C 3.989078 7.097829 7.638266 6.409300 7.373838 26 C 4.705127 8.063858 8.986036 7.375035 8.331428 27 C 6.080355 9.111770 10.017916 8.709478 9.670741 28 C 6.766168 9.306558 9.884401 9.180437 10.144507 29 C 6.299480 8.494341 8.683257 8.434129 9.384176 30 C 4.982947 7.360937 7.477332 7.048904 7.998169 31 C 8.196998 10.549405 11.135367 10.608552 11.572068 32 H 7.363004 6.720212 5.450441 4.593524 3.650921 33 H 7.418195 7.266344 2.765827 4.940249 4.603398 34 H 3.021045 2.591350 4.491368 2.425951 2.778263 35 H 6.275591 2.662898 4.490534 6.025564 6.337591 36 H 3.733279 5.616346 3.005004 3.326085 4.055626 37 H 2.445936 6.601993 8.074412 5.293820 6.157432 38 H 4.432408 8.172807 9.342237 7.230590 8.160432 39 H 6.777076 9.925673 11.039203 9.501211 10.452976 40 H 7.123156 8.898682 8.808491 9.049965 9.978937 41 H 4.920156 6.862395 6.539371 6.602130 7.519442 42 H 5.270889 6.507963 2.255861 3.352216 3.524716 43 H 4.698755 6.963952 3.829260 2.596415 2.699604 6 7 8 9 10 6 N 0.000000 7 N 2.252028 0.000000 8 N 2.186515 1.354634 0.000000 9 N 8.175192 6.619194 6.149977 0.000000 10 N 15.668702 14.236181 13.682844 7.618622 0.000000 11 C 1.354958 1.320960 2.090709 7.806666 15.402927 12 C 1.323058 2.200101 1.340261 7.189711 14.597930 13 C 3.609661 2.432627 1.452950 4.916628 12.379894 14 C 4.478821 2.869999 2.437668 3.778875 11.382478 15 C 4.913699 3.728900 3.282384 3.579212 10.928965 16 C 5.530635 4.205396 4.195413 3.980365 11.040139 17 C 6.108956 5.150946 5.125939 4.764013 11.228264 18 C 6.373845 5.821308 5.496527 5.025575 11.066875 19 C 5.639528 5.340843 4.740132 4.988362 11.294936 20 C 4.749671 4.255889 3.530666 4.471124 11.374120 21 C 5.772090 4.328621 3.757658 2.409008 9.955238 22 C 7.079562 5.392774 5.045916 1.301631 8.877449 23 C 9.190890 7.256677 7.183448 2.307229 7.767333 24 C 9.294768 7.566497 7.257225 1.377041 6.865470 25 C 10.620251 8.979687 8.587041 2.459615 5.389696 26 C 11.800681 10.040502 9.745604 3.737121 4.831689 27 C 13.033160 11.342347 10.983143 4.876818 3.509219 28 C 13.203855 11.689780 11.194511 5.074754 2.595179 29 C 12.168874 10.801776 10.209895 4.229931 3.509926 30 C 10.843282 9.428345 8.869526 2.846440 4.832586 31 C 14.561413 13.095678 12.565311 6.476587 1.159925 32 H 2.151033 2.100272 3.131416 8.556613 16.149892 33 H 2.150943 3.228118 2.128725 7.337263 14.521351 34 H 5.850116 4.197052 4.458808 4.079008 11.143250 35 H 7.404711 6.901812 6.580353 5.470515 10.793204 36 H 6.019950 4.874768 4.031676 2.575336 9.734049 37 H 10.052438 8.035368 8.076507 3.350155 7.730020 38 H 11.846932 9.955635 9.788719 4.091035 5.632996 39 H 13.944230 12.180178 11.881872 5.838998 3.491744 40 H 12.482332 11.275079 10.588742 4.862816 3.493120 41 H 10.065150 8.802846 8.150413 2.480613 5.648579 42 H 3.934005 3.307959 2.069093 4.966176 12.169517 43 H 4.155788 2.792633 2.085191 5.146561 12.506851 11 12 13 14 15 11 C 0.000000 12 C 2.093063 0.000000 13 C 3.481093 2.536843 0.000000 14 C 4.054991 3.613055 1.517816 0.000000 15 C 4.648398 4.116200 2.695015 1.576245 0.000000 16 C 5.027109 5.030519 3.891610 2.589782 1.477083 17 C 5.737224 5.719137 4.986113 3.826802 2.449110 18 C 6.304078 5.854669 5.307280 4.375629 2.812588 19 C 5.799089 4.950803 4.520059 3.903509 2.440549 20 C 4.869084 3.899623 3.187513 2.689134 1.467826 21 C 5.471878 4.787327 2.599099 1.467594 1.585927 22 C 6.607438 6.173074 3.887433 2.619808 2.679774 23 C 8.505862 8.405448 6.089119 4.793024 4.887724 24 C 8.792908 8.377096 6.050022 4.835036 4.714011 25 C 10.190615 9.648130 7.335200 6.190051 5.939511 26 C 11.280911 10.866124 8.499055 7.333461 7.180573 27 C 12.570791 12.058928 9.709734 8.584823 8.346404 28 C 12.874700 12.167571 9.905170 8.852623 8.465209 29 C 11.940507 11.100886 8.933742 7.939744 7.450094 30 C 10.577224 9.797610 7.605245 6.570322 6.120806 31 C 14.269943 13.504068 11.267083 10.247697 9.819407 32 H 1.080240 3.137252 4.463236 4.871298 5.415340 33 H 3.151162 1.079557 2.875956 4.062336 4.426484 34 H 5.111673 5.455797 4.160110 2.758425 2.218019 35 H 7.357528 6.902502 6.352213 5.384007 3.811608 36 H 5.943998 4.883098 2.756790 2.175852 2.211785 37 H 9.280558 9.329841 7.031132 5.733939 5.865837 38 H 11.217123 10.979273 8.583525 7.387394 7.379489 39 H 13.424826 12.994933 10.614545 9.476347 9.296198 40 H 12.362126 11.380747 9.328629 8.420094 7.829150 41 H 9.898498 8.991966 6.911097 5.949515 5.391261 42 H 4.146423 2.666586 1.086126 2.177520 2.913968 43 H 3.904454 3.175708 1.092850 2.119794 3.566145 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412499 1.446708 0.000000 19 C 2.781765 2.387705 1.352980 0.000000 20 C 2.439749 2.728390 2.347118 1.338335 0.000000 21 C 2.639154 3.739907 4.071116 3.655402 2.644613 22 C 3.098602 4.144630 4.660962 4.595823 3.858196 23 C 4.749005 5.605176 6.334830 6.635360 6.124525 24 C 4.811083 5.542494 5.966614 6.145787 5.721580 25 C 6.043472 6.588523 6.819943 7.022874 6.761598 26 C 7.160856 7.706849 8.047642 8.346214 8.090234 27 C 8.347015 8.780612 8.986708 9.287555 9.134431 28 C 8.574921 8.889155 8.868088 9.090475 9.046138 29 C 7.676737 7.949267 7.779403 7.899839 7.887424 30 C 6.369909 6.748094 6.678778 6.776070 6.657601 31 C 9.930126 10.167458 10.060809 10.287131 10.317859 32 H 5.552537 6.185235 6.878444 6.531537 5.709623 33 H 5.514821 6.117725 6.007757 4.924069 3.922620 34 H 1.082049 2.112139 3.396916 3.863723 3.430074 35 H 3.309510 2.182022 1.088731 2.160637 3.326726 36 H 3.478110 4.393747 4.389620 3.712170 2.709593 37 H 5.579497 6.380949 7.197666 7.603619 7.135900 38 H 7.264104 7.901063 8.421611 8.773024 8.436019 39 H 9.232651 9.676533 9.953513 10.304598 10.142936 40 H 8.134296 8.302273 7.945486 7.990814 8.075658 41 H 5.777242 6.115030 5.890872 5.863855 5.766617 42 H 4.308473 5.250541 5.277393 4.279205 2.973007 43 H 4.677030 5.874005 6.294333 5.557491 4.223642 21 22 23 24 25 21 C 0.000000 22 C 1.477314 0.000000 23 C 3.889268 2.423847 0.000000 24 C 3.612454 2.217123 1.367463 0.000000 25 C 4.864664 3.588794 2.539600 1.475927 0.000000 26 C 6.093717 4.721125 3.028624 2.508376 1.400584 27 C 7.279487 5.973840 4.409858 3.779588 2.421898 28 C 7.451430 6.309429 5.209320 4.270313 2.794517 29 C 6.492454 5.521794 4.950430 3.765365 2.422015 30 C 5.132814 4.136958 3.768357 2.486253 1.400035 31 C 8.829614 7.727411 6.620458 5.705553 4.229771 32 H 6.297067 7.320564 9.049088 9.455345 10.881057 33 H 5.004400 6.457362 8.793504 8.604419 9.780681 34 H 2.954971 3.065882 4.302554 4.667833 5.992765 35 H 4.916945 5.317094 6.744618 6.290604 6.954374 36 H 1.085136 2.129948 4.480051 3.913436 4.952171 37 H 4.931885 3.482871 1.080098 2.211294 2.943423 38 H 6.288253 4.840387 2.737672 2.738069 2.162671 39 H 8.220274 6.865231 5.071085 4.653251 3.404502 40 H 6.953493 6.157578 5.889756 4.632794 3.404731 41 H 4.484295 3.744121 4.035035 2.678944 2.147576 42 H 2.758773 4.154178 6.486271 6.218832 7.372053 43 H 3.081986 4.118658 6.094704 6.157399 7.448346 26 27 28 29 30 26 C 0.000000 27 C 1.385487 0.000000 28 C 2.408090 1.399791 0.000000 29 C 2.788318 2.425775 1.399144 0.000000 30 C 2.413178 2.788114 2.407909 1.386028 0.000000 31 C 3.719970 2.453909 1.435255 2.454248 3.720525 32 H 11.914159 13.229665 13.600924 12.716042 11.343468 33 H 11.051864 12.176451 12.170919 11.035733 9.787673 34 H 6.965683 8.224853 8.626900 7.873521 6.548005 35 H 8.135731 8.953864 8.742620 7.663276 6.695596 36 H 6.254269 7.324267 7.326460 6.257114 4.969529 37 H 2.922828 4.252814 5.282577 5.303547 4.304133 38 H 1.084281 2.131161 3.384673 3.872437 3.401985 39 H 2.146731 1.083932 2.157412 3.407709 3.872030 40 H 3.872367 3.407870 2.156828 1.084055 2.147510 41 H 3.392626 3.871395 3.392288 2.144601 1.083315 42 H 8.612751 9.734961 9.782299 8.715540 7.447702 43 H 8.515220 9.743350 10.027760 9.146100 7.828641 31 32 33 34 35 31 C 0.000000 32 H 15.008657 0.000000 33 H 13.459674 4.166790 0.000000 34 H 10.013599 5.505304 6.080829 0.000000 35 H 9.844990 7.894869 7.002593 4.191037 0.000000 36 H 8.644531 6.866949 4.866165 3.964535 5.171105 37 H 6.622261 9.745581 9.771809 5.007185 7.547892 38 H 4.583042 11.782211 11.258157 6.909459 8.579729 39 H 2.675568 14.046971 13.148689 9.030069 9.908039 40 H 2.676259 13.178507 11.222095 8.454942 7.751323 41 H 4.596094 10.708900 8.915945 6.110845 5.938084 42 H 11.090965 5.195558 2.573256 4.784646 6.269325 43 H 11.392392 4.811088 3.530438 4.754610 7.325296 36 37 38 39 40 36 H 0.000000 37 H 5.552075 0.000000 38 H 6.590909 2.280061 0.000000 39 H 8.313194 4.706364 2.453975 0.000000 40 H 6.588772 6.321138 4.956457 4.302954 0.000000 41 H 4.192698 4.776017 4.296105 4.955313 2.475551 42 H 2.492003 7.491883 8.824123 10.689294 8.995441 43 H 3.226138 6.971059 8.516537 10.593880 9.604445 41 42 43 41 H 0.000000 42 H 6.655611 0.000000 43 H 7.230865 1.775988 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257321 0.0643513 0.0619502 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7299020712 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6957583241 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000083 0.000040 -0.000036 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2678. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3446 1164. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2678. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1798 1307. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405520 A.U. after 6 cycles NFock= 6 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 -0.000005870 -0.000007158 0.000003241 2 9 0.000001842 -0.000002745 0.000000475 3 9 0.000001987 -0.000002500 0.000000096 4 8 0.000001389 -0.000012936 -0.000021330 5 1 0.000000078 0.000005747 0.000018356 6 7 0.000008301 0.000022111 -0.000018641 7 7 -0.000006640 -0.000007157 0.000010812 8 7 -0.000002413 0.000000159 -0.000019652 9 7 0.000002361 0.000005346 0.000005244 10 7 -0.000002192 0.000003501 0.000008880 11 6 0.000004748 -0.000001381 0.000027531 12 6 -0.000002872 -0.000001521 0.000000047 13 6 0.000002919 0.000003024 -0.000004871 14 6 -0.000006561 0.000017204 0.000005049 15 6 0.000005840 -0.000007740 -0.000025709 16 6 0.000001548 0.000009751 0.000003091 17 6 -0.000008355 -0.000006345 -0.000001207 18 6 -0.000007204 -0.000002750 0.000003417 19 6 0.000007521 0.000018080 -0.000007755 20 6 -0.000007220 -0.000014521 0.000012333 21 6 0.000008547 -0.000005299 0.000017644 22 6 0.000004045 0.000003804 -0.000006152 23 6 0.000004474 -0.000003103 -0.000003650 24 6 -0.000001585 -0.000001872 0.000000618 25 6 0.000000022 0.000001777 -0.000001579 26 6 0.000001205 -0.000008520 -0.000004141 27 6 -0.000004151 -0.000001533 0.000011704 28 6 0.000001180 -0.000003508 -0.000002573 29 6 0.000000083 0.000010910 0.000002777 30 6 0.000000352 -0.000003987 -0.000000850 31 6 -0.000000418 -0.000010282 -0.000011577 32 1 0.000001361 0.000003025 0.000003575 33 1 -0.000001332 -0.000000511 0.000002793 34 1 0.000002562 -0.000000061 -0.000001987 35 1 -0.000000737 -0.000003809 0.000000944 36 1 -0.000003765 0.000000484 -0.000003045 37 1 0.000003666 0.000000593 -0.000002111 38 1 0.000000524 0.000002918 0.000001733 39 1 0.000001929 -0.000001349 -0.000003453 40 1 -0.000001393 -0.000004150 -0.000001599 41 1 -0.000002433 -0.000000010 0.000001831 42 1 0.000000048 0.000000770 0.000000599 43 1 -0.000003390 0.000005546 -0.000000906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027531 RMS 0.000007510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019005 RMS 0.000004495 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= -2.05D-08 DEPred=-2.53D-08 R= 8.12D-01 Trust test= 8.12D-01 RLast= 1.31D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00140 0.00280 0.00968 0.01065 0.01094 Eigenvalues --- 0.01204 0.01448 0.01517 0.01665 0.01788 Eigenvalues --- 0.01817 0.01847 0.01910 0.02051 0.02098 Eigenvalues --- 0.02099 0.02151 0.02158 0.02164 0.02187 Eigenvalues --- 0.02188 0.02213 0.02215 0.02217 0.02268 Eigenvalues --- 0.02372 0.02383 0.02422 0.02481 0.02522 Eigenvalues --- 0.02617 0.02858 0.02956 0.03632 0.04081 Eigenvalues --- 0.04652 0.05265 0.05762 0.06242 0.06708 Eigenvalues --- 0.07698 0.08545 0.09173 0.09818 0.12048 Eigenvalues --- 0.12929 0.15431 0.15870 0.15959 0.15980 Eigenvalues --- 0.16000 0.16000 0.16005 0.16016 0.16081 Eigenvalues --- 0.16573 0.17156 0.17975 0.20340 0.20946 Eigenvalues --- 0.22001 0.22577 0.22785 0.22952 0.23393 Eigenvalues --- 0.23793 0.23976 0.24235 0.24649 0.24860 Eigenvalues --- 0.24973 0.25001 0.25396 0.25841 0.26571 Eigenvalues --- 0.28308 0.30061 0.30595 0.31110 0.32667 Eigenvalues --- 0.33201 0.33462 0.34415 0.34905 0.35027 Eigenvalues --- 0.35073 0.35097 0.35247 0.35350 0.35384 Eigenvalues --- 0.35419 0.35433 0.35585 0.35720 0.35764 Eigenvalues --- 0.35935 0.35975 0.36660 0.39928 0.40284 Eigenvalues --- 0.41948 0.42558 0.44395 0.45845 0.46425 Eigenvalues --- 0.46655 0.47766 0.48046 0.48663 0.49568 Eigenvalues --- 0.50253 0.50834 0.51218 0.52122 0.54097 Eigenvalues --- 0.55255 0.55717 0.57306 0.57764 0.60216 Eigenvalues --- 0.64010 0.69066 1.28598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-9.90796374D-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: 1.47652 -0.47652 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020866 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 3.29243 0.00001 0.00000 0.00001 0.00002 3.29244 R2 3.23954 -0.00001 -0.00000 -0.00001 -0.00001 3.23952 R3 2.53808 -0.00000 -0.00001 -0.00000 -0.00001 2.53807 R4 2.55198 0.00000 0.00001 0.00000 0.00001 2.55199 R5 1.84819 -0.00002 -0.00000 -0.00002 -0.00003 1.84816 R6 2.59912 0.00001 -0.00001 0.00001 0.00001 2.59913 R7 2.56050 0.00002 0.00000 0.00002 0.00002 2.56052 R8 2.50022 -0.00000 -0.00001 0.00000 -0.00000 2.50021 R9 2.55989 -0.00001 0.00001 -0.00001 -0.00000 2.55989 R10 2.49625 -0.00001 -0.00000 -0.00001 -0.00001 2.49624 R11 2.53273 -0.00000 0.00001 -0.00001 0.00000 2.53273 R12 2.74568 -0.00001 -0.00000 -0.00001 -0.00001 2.74566 R13 2.45973 0.00001 0.00000 0.00001 0.00001 2.45973 R14 2.60223 0.00000 0.00001 0.00000 0.00001 2.60224 R15 2.19194 0.00001 0.00000 0.00000 0.00001 2.19195 R16 2.04136 -0.00000 -0.00000 -0.00000 -0.00001 2.04135 R17 2.04007 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86826 -0.00000 0.00001 -0.00001 0.00001 2.86826 R19 2.05248 -0.00000 -0.00000 -0.00000 -0.00001 2.05248 R20 2.06519 -0.00001 -0.00001 -0.00001 -0.00001 2.06517 R21 2.97867 -0.00001 0.00001 -0.00006 -0.00005 2.97862 R22 2.77335 -0.00000 -0.00001 -0.00000 -0.00001 2.77334 R23 2.79128 -0.00001 -0.00001 -0.00000 -0.00001 2.79127 R24 2.77379 -0.00001 -0.00002 -0.00001 -0.00003 2.77376 R25 2.99697 0.00001 0.00003 0.00005 0.00007 2.99704 R26 2.54527 -0.00000 0.00001 -0.00000 0.00000 2.54527 R27 2.04478 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 -0.00000 0.00001 0.00001 2.73389 R29 2.55676 0.00001 0.00001 0.00001 0.00001 2.55678 R30 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52909 0.00001 0.00001 0.00000 0.00001 2.52910 R32 2.79172 -0.00000 -0.00000 -0.00001 -0.00001 2.79171 R33 2.05061 -0.00000 -0.00000 -0.00001 -0.00001 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04109 -0.00000 -0.00000 -0.00000 -0.00001 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64672 0.00000 0.00000 0.00000 0.00001 2.64673 R38 2.64568 0.00000 0.00001 -0.00000 0.00001 2.64569 R39 2.61819 0.00000 -0.00001 0.00001 0.00000 2.61819 R40 2.04899 -0.00000 -0.00000 -0.00001 -0.00001 2.04898 R41 2.64522 -0.00000 0.00001 -0.00000 0.00001 2.64523 R42 2.04833 -0.00000 -0.00000 -0.00001 -0.00001 2.04833 R43 2.64400 0.00000 0.00000 0.00000 0.00001 2.64401 R44 2.71224 -0.00000 -0.00001 -0.00000 -0.00001 2.71223 R45 2.61921 0.00000 -0.00001 0.00000 -0.00001 2.61921 R46 2.04857 -0.00000 -0.00000 -0.00001 -0.00001 2.04856 R47 2.04717 -0.00000 -0.00000 -0.00000 -0.00001 2.04716 A1 1.55418 -0.00000 0.00001 -0.00000 0.00001 1.55418 A2 1.86615 -0.00000 0.00001 -0.00001 -0.00001 1.86614 A3 1.79425 -0.00002 0.00001 -0.00003 -0.00002 1.79424 A4 1.79369 -0.00002 0.00001 -0.00004 -0.00003 1.79366 A5 1.91026 0.00001 -0.00001 0.00003 0.00003 1.91029 A6 2.09538 -0.00002 -0.00001 -0.00003 -0.00004 2.09534 A7 2.27726 0.00000 0.00002 -0.00000 0.00002 2.27728 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94943 A9 2.00034 0.00002 -0.00001 0.00004 0.00002 2.00037 A10 2.15893 -0.00001 0.00001 -0.00001 -0.00000 2.15893 A11 2.12392 -0.00001 -0.00000 -0.00002 -0.00002 2.12389 A12 1.92620 0.00000 -0.00000 -0.00000 -0.00001 1.92619 A13 2.21283 0.00000 0.00001 0.00002 0.00003 2.21286 A14 2.14415 -0.00000 -0.00001 -0.00001 -0.00002 2.14413 A15 1.92442 -0.00001 -0.00000 -0.00003 -0.00003 1.92439 A16 1.88999 0.00001 0.00001 0.00001 0.00002 1.89001 A17 1.90532 0.00000 0.00001 0.00000 0.00001 1.90533 A18 1.96232 0.00000 0.00000 0.00000 0.00001 1.96233 A19 1.87555 0.00000 -0.00002 0.00001 -0.00001 1.87554 A20 1.90565 -0.00000 -0.00000 0.00000 0.00000 1.90565 A21 1.97542 0.00000 0.00001 -0.00000 0.00001 1.97543 A22 2.00476 0.00000 -0.00001 0.00001 -0.00000 2.00476 A23 2.00808 0.00000 -0.00000 0.00001 0.00001 2.00808 A24 2.11438 -0.00001 -0.00000 -0.00003 -0.00004 2.11435 A25 2.11268 -0.00000 -0.00000 -0.00001 -0.00001 2.11267 A26 2.02443 0.00001 0.00000 0.00005 0.00005 2.02449 A27 2.16547 -0.00000 0.00002 -0.00001 0.00001 2.16547 A28 1.95271 0.00000 0.00001 -0.00001 -0.00000 1.95271 A29 2.07617 0.00000 -0.00000 -0.00001 -0.00002 2.07615 A30 2.09351 -0.00000 -0.00002 -0.00002 -0.00004 2.09347 A31 2.09809 0.00000 -0.00000 0.00001 0.00000 2.09810 A32 2.08313 -0.00000 -0.00000 -0.00001 -0.00001 2.08312 A33 2.10184 -0.00000 0.00001 0.00000 0.00001 2.10185 A34 2.10759 -0.00000 0.00001 0.00000 0.00001 2.10760 A35 2.07549 0.00000 -0.00001 0.00001 0.00001 2.07550 A36 2.08390 -0.00000 -0.00000 -0.00001 -0.00001 2.08389 A37 2.04214 0.00000 0.00001 -0.00000 0.00001 2.04215 A38 2.06093 -0.00000 -0.00002 -0.00000 -0.00002 2.06092 A39 2.16628 0.00000 0.00001 0.00001 0.00002 2.16629 A40 2.11897 -0.00001 -0.00002 -0.00001 -0.00003 2.11894 A41 2.05899 -0.00001 -0.00000 -0.00002 -0.00002 2.05897 A42 2.11178 0.00000 -0.00001 0.00000 -0.00001 2.11177 A43 2.10802 0.00001 0.00002 0.00001 0.00002 2.10805 A44 2.19296 0.00001 -0.00001 0.00001 -0.00000 2.19296 A45 2.02694 -0.00000 0.00001 0.00000 0.00001 2.02695 A46 2.12942 0.00001 0.00000 0.00000 0.00001 2.12942 A47 1.92671 -0.00000 0.00001 -0.00001 0.00000 1.92671 A48 1.94659 -0.00000 -0.00000 0.00001 0.00000 1.94659 A49 1.99233 -0.00000 -0.00000 -0.00000 -0.00001 1.99233 A50 2.19524 -0.00000 -0.00000 0.00000 0.00000 2.19524 A51 2.09551 0.00000 0.00001 0.00000 0.00001 2.09551 A52 1.93175 0.00000 -0.00001 0.00001 -0.00000 1.93175 A53 2.10240 -0.00000 0.00001 -0.00001 0.00000 2.10240 A54 2.24897 -0.00000 -0.00000 0.00000 -0.00000 2.24897 A55 1.99704 0.00000 0.00001 -0.00000 0.00001 1.99705 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07820 A57 2.20791 -0.00000 -0.00001 -0.00000 -0.00001 2.20790 A58 2.11824 -0.00000 -0.00001 -0.00000 -0.00001 2.11824 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08789 A60 2.07706 -0.00000 0.00000 -0.00000 0.00000 2.07706 A61 2.10750 -0.00000 -0.00000 0.00000 -0.00000 2.10750 A62 2.10248 0.00000 0.00000 0.00001 0.00001 2.10249 A63 2.07314 -0.00000 -0.00000 -0.00001 -0.00001 2.07313 A64 2.08861 -0.00000 -0.00000 -0.00000 -0.00001 2.08860 A65 2.09909 -0.00000 -0.00000 -0.00000 -0.00001 2.09909 A66 2.09547 0.00000 0.00000 0.00001 0.00001 2.09549 A67 2.09701 0.00000 0.00001 0.00001 0.00002 2.09702 A68 2.09245 -0.00000 -0.00000 -0.00001 -0.00001 2.09245 A69 2.09372 -0.00000 -0.00000 -0.00000 -0.00001 2.09371 A70 2.08848 -0.00000 -0.00000 -0.00001 -0.00001 2.08847 A71 2.09530 0.00000 0.00000 0.00001 0.00001 2.09531 A72 2.09940 0.00000 0.00000 -0.00000 0.00000 2.09940 A73 2.10768 0.00000 -0.00000 0.00001 0.00000 2.10769 A74 2.07989 0.00000 0.00000 0.00000 0.00001 2.07990 A75 2.09561 -0.00000 -0.00000 -0.00001 -0.00001 2.09560 A76 3.14150 0.00000 -0.00000 0.00003 0.00003 3.14153 A77 3.14141 0.00000 -0.00024 0.00026 0.00002 3.14143 D1 0.00666 -0.00000 0.00006 -0.00010 -0.00004 0.00662 D2 3.13243 -0.00000 0.00003 -0.00007 -0.00004 3.13239 D3 -0.00769 0.00000 -0.00007 0.00012 0.00005 -0.00764 D4 3.12288 0.00000 -0.00002 0.00005 0.00003 3.12291 D5 -0.84952 0.00000 0.00010 0.00007 0.00016 -0.84936 D6 1.68022 -0.00000 0.00009 0.00002 0.00011 1.68033 D7 2.90229 0.00000 0.00010 0.00006 0.00016 2.90245 D8 -0.00798 0.00000 -0.00006 0.00007 0.00001 -0.00797 D9 3.13447 -0.00000 -0.00001 0.00000 -0.00001 3.13446 D10 0.00704 -0.00000 0.00007 -0.00007 0.00001 0.00705 D11 -3.13230 -0.00000 -0.00002 -0.00002 -0.00004 -3.13234 D12 -0.00075 0.00000 0.00003 -0.00000 0.00003 -0.00072 D13 3.11802 0.00000 -0.00003 0.00001 -0.00002 3.11800 D14 0.00552 -0.00000 0.00001 -0.00004 -0.00002 0.00550 D15 -3.13691 0.00000 -0.00003 0.00002 -0.00000 -3.13691 D16 -0.00421 0.00000 -0.00007 0.00005 -0.00003 -0.00423 D17 3.13524 0.00000 0.00001 0.00001 0.00002 3.13526 D18 -3.11984 0.00000 -0.00000 0.00003 0.00003 -3.11980 D19 0.01962 0.00000 0.00009 -0.00001 0.00008 0.01969 D20 -0.84140 0.00000 -0.00012 -0.00003 -0.00015 -0.84154 D21 -2.99504 0.00000 -0.00013 -0.00002 -0.00015 -2.99519 D22 1.21522 -0.00000 -0.00014 -0.00003 -0.00017 1.21505 D23 2.27191 0.00000 -0.00019 -0.00001 -0.00021 2.27170 D24 0.11826 0.00000 -0.00020 -0.00001 -0.00021 0.11805 D25 -1.95466 -0.00000 -0.00021 -0.00002 -0.00023 -1.95490 D26 -0.00364 0.00000 -0.00004 0.00006 0.00002 -0.00362 D27 -3.13040 0.00000 -0.00001 0.00003 0.00001 -3.13038 D28 -0.00255 0.00000 -0.00001 0.00003 0.00002 -0.00253 D29 -3.13482 0.00000 0.00000 -0.00002 -0.00001 -3.13483 D30 1.17681 -0.00000 0.00001 -0.00004 -0.00003 1.17678 D31 -1.31010 -0.00000 0.00003 -0.00001 0.00001 -1.31009 D32 -2.61573 -0.00000 0.00001 -0.00004 -0.00002 -2.61575 D33 -2.99542 -0.00000 0.00002 -0.00005 -0.00002 -2.99544 D34 0.80086 0.00000 0.00004 -0.00002 0.00002 0.80089 D35 -0.50476 -0.00000 0.00003 -0.00004 -0.00001 -0.50478 D36 -0.89806 -0.00000 0.00002 -0.00003 -0.00002 -0.89808 D37 2.89822 0.00000 0.00003 -0.00000 0.00003 2.89825 D38 1.59259 -0.00000 0.00002 -0.00003 -0.00001 1.59259 D39 -0.03314 0.00000 0.00002 0.00006 0.00008 -0.03306 D40 -2.58360 0.00000 -0.00003 0.00000 -0.00003 -2.58363 D41 2.44362 -0.00000 0.00001 0.00003 0.00004 2.44366 D42 -0.10684 -0.00000 -0.00004 -0.00003 -0.00008 -0.10691 D43 0.08079 -0.00000 0.00001 -0.00004 -0.00002 0.08077 D44 2.67706 -0.00000 0.00000 0.00001 0.00001 2.67706 D45 -2.39859 -0.00000 0.00000 -0.00004 -0.00003 -2.39863 D46 0.19767 -0.00000 -0.00000 0.00000 -0.00000 0.19767 D47 -2.87849 0.00000 -0.00003 -0.00010 -0.00014 -2.87863 D48 0.27954 0.00000 -0.00003 -0.00012 -0.00015 0.27939 D49 -0.25758 0.00000 0.00001 -0.00005 -0.00004 -0.25762 D50 2.90045 -0.00000 0.00001 -0.00007 -0.00005 2.90040 D51 2.30513 -0.00000 -0.00002 -0.00012 -0.00014 2.30498 D52 -0.82003 -0.00000 -0.00002 -0.00013 -0.00016 -0.82018 D53 0.02686 0.00000 0.00002 0.00017 0.00018 0.02704 D54 3.06880 0.00000 0.00004 0.00010 0.00014 3.06894 D55 -2.54450 -0.00000 -0.00003 0.00009 0.00006 -2.54444 D56 0.49744 -0.00000 -0.00001 0.00002 0.00002 0.49746 D57 1.18243 -0.00000 0.00000 0.00015 0.00016 1.18258 D58 -2.05882 -0.00000 0.00002 0.00009 0.00011 -2.05871 D59 -0.23436 0.00000 0.00001 0.00008 0.00009 -0.23427 D60 -2.57231 0.00000 0.00000 0.00008 0.00008 -2.57223 D61 2.28123 0.00000 -0.00002 0.00002 -0.00001 2.28122 D62 -0.05672 0.00000 -0.00003 0.00001 -0.00002 -0.05674 D63 3.12939 -0.00000 -0.00001 -0.00000 -0.00002 3.12937 D64 -0.20673 0.00000 -0.00000 0.00003 0.00003 -0.20669 D65 -0.02882 0.00000 -0.00001 0.00001 -0.00001 -0.02883 D66 2.91825 0.00000 -0.00000 0.00005 0.00004 2.91829 D67 -2.84729 0.00000 0.00000 0.00006 0.00006 -2.84722 D68 0.46485 0.00000 -0.00003 0.00004 0.00001 0.46486 D69 0.48523 -0.00000 -0.00001 0.00003 0.00002 0.48525 D70 -2.48582 -0.00000 -0.00004 0.00000 -0.00004 -2.48586 D71 -0.25175 -0.00000 0.00001 -0.00006 -0.00005 -0.25180 D72 2.70797 -0.00000 0.00004 -0.00004 0.00001 2.70798 D73 2.79012 0.00000 0.00002 -0.00003 -0.00001 2.79011 D74 -0.24878 0.00000 -0.00000 0.00003 0.00003 -0.24875 D75 -0.05432 0.00000 -0.00008 -0.00010 -0.00018 -0.05451 D76 3.07059 0.00000 -0.00011 -0.00007 -0.00018 3.07041 D77 1.28158 -0.00000 -0.00009 -0.00014 -0.00023 1.28135 D78 -1.87670 -0.00000 -0.00012 -0.00011 -0.00022 -1.87692 D79 -2.67162 -0.00000 -0.00007 -0.00014 -0.00022 -2.67184 D80 0.45329 -0.00000 -0.00011 -0.00011 -0.00021 0.45308 D81 0.00752 -0.00000 0.00006 -0.00011 -0.00005 0.00747 D82 3.13897 -0.00000 0.00005 -0.00006 -0.00001 3.13896 D83 -3.12187 -0.00000 0.00001 -0.00004 -0.00003 -3.12190 D84 0.00958 0.00000 -0.00000 0.00002 0.00001 0.00959 D85 -2.95224 -0.00000 -0.00002 -0.00001 -0.00003 -2.95227 D86 0.18993 -0.00000 -0.00003 -0.00001 -0.00004 0.18989 D87 0.19992 -0.00000 -0.00001 -0.00006 -0.00008 0.19984 D88 -2.94110 -0.00000 -0.00001 -0.00007 -0.00008 -2.94118 D89 -3.13204 -0.00000 -0.00000 -0.00001 -0.00001 -3.13205 D90 0.02184 -0.00000 -0.00000 -0.00002 -0.00002 0.02182 D91 0.00898 -0.00000 -0.00000 -0.00000 -0.00000 0.00897 D92 -3.12033 -0.00000 -0.00000 -0.00001 -0.00001 -3.12034 D93 3.13403 0.00000 0.00000 0.00001 0.00001 3.13404 D94 -0.00640 0.00000 0.00000 0.00002 0.00002 -0.00638 D95 -0.00700 0.00000 0.00000 0.00001 0.00001 -0.00699 D96 3.13576 0.00000 -0.00000 0.00001 0.00001 3.13577 D97 -0.00482 0.00000 -0.00000 0.00000 -0.00000 -0.00482 D98 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12468 0.00000 -0.00000 0.00001 0.00001 3.12469 D100 -0.01068 0.00000 0.00000 0.00000 0.00001 -0.01067 D101 -0.00142 0.00000 0.00001 -0.00000 0.00000 -0.00141 D102 -3.13977 0.00000 0.00001 -0.00001 0.00000 -3.13977 D103 3.13396 0.00000 0.00000 0.00000 0.00001 3.13397 D104 -0.00439 0.00000 0.00001 -0.00000 0.00001 -0.00439 D105 0.00336 -0.00000 -0.00001 0.00000 -0.00000 0.00336 D106 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D107 -3.14147 0.00000 -0.00001 0.00001 -0.00000 -3.14147 D108 -0.00166 -0.00000 -0.00001 0.00000 -0.00000 -0.00166 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14132 -0.00000 0.00000 -0.00001 -0.00001 3.14131 D111 -3.13891 -0.00000 -0.00000 0.00000 -0.00000 -3.13891 D112 0.00151 -0.00000 -0.00000 -0.00001 -0.00001 0.00151 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000742 0.000006 NO RMS Displacement 0.000209 0.000004 NO Predicted change in Energy=-7.413418D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.722178 5.243616 7.310781 2 9 0 -1.084101 8.017773 3.886936 3 9 0 3.938201 9.708217 4.055689 4 8 0 3.113997 5.633757 4.849377 5 1 0 3.283927 5.418598 3.910589 6 7 0 5.212847 7.482265 0.928271 7 7 0 4.354380 6.046646 2.436173 8 7 0 4.959549 7.083783 3.063188 9 7 0 2.065497 7.505584 8.473206 10 7 0 -0.534945 9.408799 15.376741 11 6 0 4.530362 6.334708 1.159079 12 6 0 5.460304 7.926891 2.149561 13 6 0 4.960008 7.156638 4.514303 14 6 0 3.561114 6.918426 5.052939 15 6 0 2.448881 8.030854 4.953431 16 6 0 1.090626 7.559788 4.614314 17 6 0 0.150313 8.435916 4.211384 18 6 0 0.392450 9.854723 4.357471 19 6 0 1.681996 10.263509 4.334195 20 6 0 2.691409 9.395222 4.469543 21 6 0 3.116406 7.540076 6.305777 22 6 0 2.335178 6.873506 7.367763 23 6 0 1.062918 5.467238 8.877348 24 6 0 1.343850 6.721143 9.345062 25 6 0 0.941898 7.282044 10.649741 26 6 0 0.408567 6.470521 11.659014 27 6 0 0.024978 7.012384 12.875081 28 6 0 0.177120 8.385486 13.100619 29 6 0 0.715474 9.206052 12.103393 30 6 0 1.093466 8.652959 10.890018 31 6 0 -0.216593 8.951446 14.359434 32 1 0 4.153463 5.693631 0.375575 33 1 0 5.984154 8.833067 2.413876 34 1 0 0.855364 6.507756 4.707624 35 1 0 -0.445030 10.491350 4.637944 36 1 0 3.761411 8.312779 6.711248 37 1 0 0.504051 4.675548 9.354318 38 1 0 0.299140 5.402761 11.505496 39 1 0 -0.385675 6.376860 13.651208 40 1 0 0.833950 10.268990 12.280296 41 1 0 1.510774 9.282192 10.113175 42 1 0 5.357630 8.124087 4.806885 43 1 0 5.603510 6.368409 4.912932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224353 0.000000 3 F 5.953070 5.301848 0.000000 4 O 2.854449 4.922789 4.232077 0.000000 5 H 3.745796 5.082906 4.341654 0.978005 0.000000 6 N 7.611357 6.977966 4.044790 4.816350 4.107758 7 N 5.597781 5.963818 4.025312 2.744555 1.927230 8 N 5.648790 6.170624 2.985944 2.949425 2.509709 9 N 2.566242 5.587144 5.279494 4.211320 5.163096 10 N 9.354308 11.586723 12.176408 11.763975 12.727064 11 C 6.849805 6.464991 4.485707 4.014440 3.156528 12 C 6.914604 6.771703 3.020471 4.248838 3.758905 13 C 4.686522 6.137296 2.786570 2.416443 2.488876 14 C 3.359245 4.913873 2.986575 1.375400 1.905593 15 C 3.722082 3.690466 2.416105 2.489835 2.934060 16 C 3.610325 2.338433 3.610608 2.803369 3.144915 17 C 4.718878 1.343089 3.998886 4.128263 4.360530 18 C 5.634938 2.403328 3.561585 5.046320 5.314090 19 C 5.836181 3.590913 2.340166 4.873463 5.120429 20 C 5.123268 4.060944 1.350456 3.804139 4.059193 21 C 2.868385 4.870651 3.230956 2.398990 3.204007 22 C 1.742286 5.011683 4.644900 2.913040 3.868971 23 C 1.714282 6.001594 7.035734 4.523185 5.440951 24 C 2.542542 6.112883 6.605357 4.952475 5.915575 25 C 3.989070 7.097993 7.638433 6.409297 7.373853 26 C 4.705104 8.063948 8.986186 7.375004 8.331407 27 C 6.080334 9.111949 10.018108 8.709453 9.670730 28 C 6.766149 9.306871 9.884640 9.180427 10.144522 29 C 6.299483 8.494742 8.683529 8.434153 9.384232 30 C 4.982955 7.361279 7.477576 7.048934 7.998228 31 C 8.196972 10.549765 11.135627 10.608538 11.572080 32 H 7.362794 6.720370 5.450365 4.593363 3.650761 33 H 7.418105 7.266006 2.765387 4.940147 4.603257 34 H 3.020901 2.591371 4.491308 2.425983 2.778390 35 H 6.275314 2.662894 4.490550 6.025578 6.337743 36 H 3.733319 5.616293 3.005078 3.326088 4.055610 37 H 2.445931 6.601891 8.074441 5.293814 6.157436 38 H 4.432381 8.172766 9.342341 7.230539 8.160381 39 H 6.777042 9.925795 11.039376 9.501164 10.452938 40 H 7.123161 8.899179 8.808802 9.050003 9.979013 41 H 4.920183 6.862812 6.539651 6.602194 7.519542 42 H 5.270970 6.507956 2.255779 3.352228 3.524665 43 H 4.698891 6.963993 3.829155 2.596426 2.699500 6 7 8 9 10 6 N 0.000000 7 N 2.252051 0.000000 8 N 2.186508 1.354633 0.000000 9 N 8.175108 6.619158 6.149938 0.000000 10 N 15.668661 14.236147 13.682790 7.618617 0.000000 11 C 1.354970 1.320954 2.090681 7.806597 15.402899 12 C 1.323055 2.200122 1.340261 7.189624 14.597855 13 C 3.609651 2.432590 1.452943 4.916591 12.379794 14 C 4.478730 2.869972 2.437636 3.778868 11.382467 15 C 4.913489 3.728887 3.282288 3.579344 10.929197 16 C 5.530427 4.205471 4.195370 3.980497 11.040433 17 C 6.108807 5.151132 5.125950 4.764092 11.228593 18 C 6.373711 5.821488 5.496514 5.025616 11.067214 19 C 5.639374 5.340979 4.740092 4.988450 11.295273 20 C 4.749490 4.255940 3.530586 4.471220 11.374380 21 C 5.771999 4.328596 3.757627 2.409014 9.955244 22 C 7.079451 5.392723 5.045880 1.301635 8.877446 23 C 9.190760 7.256595 7.183412 2.307239 7.767315 24 C 9.294666 7.566438 7.257185 1.377046 6.865458 25 C 10.620173 8.979641 8.587003 2.459624 5.389683 26 C 11.800575 10.040414 9.745550 3.737131 4.831686 27 C 13.033074 11.342274 10.983093 4.876830 3.509220 28 C 13.203802 11.689743 11.194466 5.074756 2.595176 29 C 12.168859 10.801788 10.209872 4.229942 3.509910 30 C 10.843257 9.428358 8.869508 2.846454 4.832567 31 C 14.561368 13.095641 12.565261 6.476584 1.159928 32 H 2.151041 2.100250 3.131383 8.556541 16.149880 33 H 2.150954 3.228127 2.128712 7.337136 14.521226 34 H 5.849857 4.197050 4.458734 4.079177 11.143566 35 H 7.404582 6.901995 6.580338 5.470537 10.793598 36 H 6.019904 4.874755 4.031663 2.575302 9.733998 37 H 10.052297 8.035277 8.076470 3.350161 7.729991 38 H 11.846794 9.955510 9.788657 4.091047 5.632990 39 H 13.944120 12.180073 11.881806 5.839004 3.491762 40 H 12.482349 11.275122 10.588729 4.862824 3.493104 41 H 10.065164 8.802909 8.150421 2.480635 5.648551 42 H 3.934023 3.307952 2.069101 4.966144 12.169420 43 H 4.155817 2.792524 2.085185 5.146479 12.506635 11 12 13 14 15 11 C 0.000000 12 C 2.093058 0.000000 13 C 3.481048 2.536846 0.000000 14 C 4.054913 3.612967 1.517820 0.000000 15 C 4.648289 4.115965 2.694967 1.576217 0.000000 16 C 5.027052 5.030294 3.891613 2.589797 1.477078 17 C 5.737288 5.718935 4.986129 3.826821 2.449107 18 C 6.304168 5.854447 5.307245 4.375609 2.812574 19 C 5.799140 4.950558 4.520006 3.903493 2.440556 20 C 4.869052 3.899371 3.187445 2.689099 1.467810 21 C 5.471808 4.787234 2.599091 1.467588 1.585967 22 C 6.607337 6.172979 3.887433 2.619799 2.679809 23 C 8.505725 8.405356 6.089134 4.793020 4.887754 24 C 8.792811 8.377008 6.049999 4.835029 4.714113 25 C 10.190544 9.648051 7.335158 6.190049 5.939668 26 C 11.280793 10.866037 8.499016 7.333444 7.180694 27 C 12.570698 12.058850 9.709683 8.584811 8.346563 28 C 12.874657 12.167498 9.905095 8.852617 8.465419 29 C 11.940519 11.100830 8.933670 7.939760 7.450352 30 C 10.577227 9.797553 7.605187 6.570341 6.121048 31 C 14.269909 13.503995 11.266994 10.247687 9.819630 32 H 1.080236 3.137245 4.463179 4.871215 5.415254 33 H 3.151162 1.079554 2.875949 4.062219 4.426177 34 H 5.111530 5.455557 4.160111 2.758437 2.218004 35 H 7.357629 6.902281 6.352168 5.383977 3.811600 36 H 5.943958 4.883046 2.756785 2.175851 2.211818 37 H 9.280406 9.329748 7.031153 5.733934 5.865854 38 H 11.216957 10.979179 8.583505 7.387368 7.379554 39 H 13.424697 12.994843 10.614491 9.476321 9.296328 40 H 12.362181 11.380702 9.328545 8.420118 7.829444 41 H 9.898556 8.991928 6.911046 5.949560 5.391553 42 H 4.146413 2.666608 1.086124 2.177528 2.913930 43 H 3.904381 3.175782 1.092842 2.119788 3.566097 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412498 1.446715 0.000000 19 C 2.781778 2.387725 1.352988 0.000000 20 C 2.439729 2.728384 2.347108 1.338341 0.000000 21 C 2.639170 3.739882 4.071047 3.655373 2.644607 22 C 3.098608 4.144573 4.660869 4.595791 3.858190 23 C 4.748999 5.605098 6.334733 6.635338 6.124523 24 C 4.811177 5.542530 5.966620 6.145852 5.721652 25 C 6.043645 6.588663 6.820061 7.023033 6.761742 26 C 7.160971 7.706924 8.047709 8.346338 8.090349 27 C 8.347186 8.780763 8.986857 9.287747 9.134596 28 C 8.575176 8.889419 8.868352 9.090754 9.046363 29 C 7.677058 7.949612 7.779744 7.900178 7.887697 30 C 6.370204 6.748393 6.679059 6.776360 6.657844 31 C 9.930403 10.167759 10.061119 10.287447 10.318109 32 H 5.552515 6.185367 6.878619 6.531662 5.709636 33 H 5.514507 6.117391 6.007371 4.923653 3.922239 34 H 1.082047 2.112144 3.396922 3.863735 3.430044 35 H 3.309510 2.182017 1.088730 2.160651 3.326726 36 H 3.478105 4.393690 4.389505 3.712102 2.709581 37 H 5.579475 6.380852 7.197554 7.603584 7.135887 38 H 7.264131 7.901029 8.421576 8.773068 8.436073 39 H 9.232780 9.676636 9.953620 10.304758 10.143073 40 H 8.134675 8.302702 7.945923 7.991228 8.075982 41 H 5.777601 6.115405 5.891228 5.864206 5.766911 42 H 4.308461 5.250524 5.277318 4.279117 2.972931 43 H 4.677037 5.874020 6.294288 5.557428 4.223567 21 22 23 24 25 21 C 0.000000 22 C 1.477311 0.000000 23 C 3.889274 2.423857 0.000000 24 C 3.612459 2.217128 1.367463 0.000000 25 C 4.864678 3.588804 2.539595 1.475928 0.000000 26 C 6.093726 4.721129 3.028600 2.508374 1.400587 27 C 7.279501 5.973848 4.409837 3.779587 2.421899 28 C 7.451443 6.309432 5.209302 4.270305 2.794507 29 C 6.492481 5.521811 4.950436 3.765371 2.422019 30 C 5.132842 4.136977 3.768368 2.486262 1.400041 31 C 8.829623 7.727408 6.620432 5.705538 4.229755 32 H 6.296994 7.320448 9.048915 9.455232 10.880978 33 H 5.004268 6.457237 8.793398 8.604301 9.780567 34 H 2.955010 3.065935 4.302598 4.667974 5.992976 35 H 4.916860 5.316978 6.744491 6.290590 6.954489 36 H 1.085131 2.129943 4.480062 3.913423 4.952150 37 H 4.931888 3.482879 1.080095 2.211290 2.943409 38 H 6.288258 4.840390 2.737641 2.738069 2.162675 39 H 8.220280 6.865229 5.071052 4.653244 3.404499 40 H 6.953521 6.157595 5.889763 4.632798 3.404733 41 H 4.484340 3.744154 4.035061 2.678961 2.147583 42 H 2.758773 4.154186 6.486298 6.218821 7.372021 43 H 3.081964 4.118655 6.094726 6.157345 7.448244 26 27 28 29 30 26 C 0.000000 27 C 1.385487 0.000000 28 C 2.408087 1.399794 0.000000 29 C 2.788333 2.425792 1.399148 0.000000 30 C 2.413189 2.788123 2.407901 1.386026 0.000000 31 C 3.719957 2.453899 1.435248 2.454241 3.720510 32 H 11.914017 13.229555 13.600887 12.716075 11.343488 33 H 11.051759 12.176349 12.170803 11.035617 9.787556 34 H 6.965834 8.225055 8.627180 7.873866 6.548327 35 H 8.135793 8.954023 8.742917 7.663660 6.695900 36 H 6.254268 7.324261 7.326424 6.257067 4.969484 37 H 2.922785 4.252774 5.282546 5.303544 4.304136 38 H 1.084275 2.131153 3.384664 3.872446 3.401993 39 H 2.146725 1.083928 2.157421 3.407726 3.872035 40 H 3.872378 3.407886 2.156837 1.084052 2.147505 41 H 3.392635 3.871400 3.392276 2.144590 1.083312 42 H 8.612733 9.734929 9.782231 8.715462 7.447638 43 H 8.515133 9.743230 10.027588 9.145919 7.828488 31 32 33 34 35 31 C 0.000000 32 H 15.008633 0.000000 33 H 13.459556 4.166792 0.000000 34 H 10.013898 5.505171 6.080530 0.000000 35 H 9.845347 7.895065 7.002200 4.191050 0.000000 36 H 8.644488 6.866905 4.866076 3.964558 5.170968 37 H 6.622222 9.745384 9.771705 5.007212 7.547747 38 H 4.583024 11.782001 11.258061 6.909520 8.579674 39 H 2.675569 14.046814 13.148586 9.030227 9.908152 40 H 2.676263 13.178598 11.221975 8.455335 7.751824 41 H 4.596076 10.708988 8.915831 6.111222 5.938467 42 H 11.090883 5.195540 2.573262 4.784639 6.269238 43 H 11.392194 4.810984 3.530539 4.754625 7.325237 36 37 38 39 40 36 H 0.000000 37 H 5.552086 0.000000 38 H 6.590928 2.279999 0.000000 39 H 8.313191 4.706308 2.453960 0.000000 40 H 6.588709 6.321137 4.956463 4.302972 0.000000 41 H 4.192640 4.776036 4.296115 4.955315 2.475536 42 H 2.492011 7.491915 8.824133 10.689266 8.995341 43 H 3.226119 6.971095 8.516497 10.593766 9.604233 41 42 43 41 H 0.000000 42 H 6.655540 0.000000 43 H 7.230708 1.775981 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257333 0.0643504 0.0619502 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7364889402 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.7023449918 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000259 0.000107 -0.000076 Rot= 1.000000 -0.000002 -0.000002 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1783. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2637 623. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1783. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2249 2158. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405521 A.U. after 5 cycles NFock= 5 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001134 -0.000008037 0.000002306 2 9 -0.000000361 -0.000003616 0.000001451 3 9 -0.000002244 0.000003081 0.000002290 4 8 0.000001214 -0.000008152 -0.000004427 5 1 -0.000000392 0.000001540 0.000004903 6 7 0.000002366 0.000010689 -0.000015910 7 7 0.000004201 0.000002701 0.000002910 8 7 -0.000000501 0.000002077 -0.000006721 9 7 -0.000000261 0.000000975 0.000004954 10 7 -0.000000995 -0.000000238 0.000002456 11 6 0.000002097 0.000001161 0.000012486 12 6 -0.000001374 -0.000009423 0.000003978 13 6 -0.000002269 0.000002407 -0.000002495 14 6 -0.000004247 0.000013843 0.000002513 15 6 0.000003055 -0.000005791 -0.000014143 16 6 -0.000000035 0.000006197 0.000001559 17 6 -0.000000683 -0.000001433 -0.000001710 18 6 -0.000004942 -0.000005197 -0.000000124 19 6 0.000004554 0.000010065 -0.000003013 20 6 -0.000005020 -0.000005063 0.000004848 21 6 0.000001411 -0.000006024 0.000014406 22 6 0.000000214 0.000002615 -0.000003285 23 6 0.000001528 0.000003156 -0.000006322 24 6 0.000003799 -0.000000099 0.000001689 25 6 0.000000667 0.000003010 -0.000000387 26 6 0.000002116 -0.000002235 -0.000004785 27 6 -0.000001235 0.000002985 0.000006273 28 6 0.000000670 -0.000004865 -0.000003263 29 6 -0.000002078 0.000003291 0.000004348 30 6 -0.000000349 -0.000008718 -0.000002483 31 6 -0.000002261 -0.000003357 -0.000000630 32 1 0.000001456 0.000002778 -0.000000077 33 1 -0.000001378 0.000001515 0.000000872 34 1 0.000001100 -0.000001112 -0.000001504 35 1 -0.000000374 -0.000001700 0.000001557 36 1 -0.000002428 0.000002687 -0.000001878 37 1 0.000002002 -0.000001025 -0.000001887 38 1 0.000000754 -0.000000346 0.000000636 39 1 0.000000996 -0.000001431 -0.000000942 40 1 -0.000001692 -0.000002479 -0.000000257 41 1 -0.000001122 0.000000039 -0.000000378 42 1 0.000000009 0.000001419 0.000000760 43 1 0.000000895 0.000002107 -0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015910 RMS 0.000004334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011955 RMS 0.000002262 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= -8.64D-09 DEPred=-7.41D-09 R= 1.17D+00 Trust test= 1.17D+00 RLast= 9.19D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00152 0.00254 0.00914 0.01071 0.01096 Eigenvalues --- 0.01216 0.01436 0.01517 0.01633 0.01788 Eigenvalues --- 0.01819 0.01873 0.01915 0.02029 0.02096 Eigenvalues --- 0.02100 0.02151 0.02158 0.02176 0.02186 Eigenvalues --- 0.02187 0.02212 0.02217 0.02218 0.02336 Eigenvalues --- 0.02385 0.02398 0.02465 0.02503 0.02545 Eigenvalues --- 0.02640 0.02868 0.03028 0.03712 0.04352 Eigenvalues --- 0.04730 0.05267 0.05802 0.06327 0.06970 Eigenvalues --- 0.07761 0.08023 0.09222 0.09884 0.12096 Eigenvalues --- 0.13025 0.15491 0.15781 0.15874 0.15968 Eigenvalues --- 0.16000 0.16001 0.16008 0.16024 0.16105 Eigenvalues --- 0.16515 0.17066 0.17878 0.20368 0.20913 Eigenvalues --- 0.21982 0.22267 0.22787 0.22916 0.23416 Eigenvalues --- 0.23804 0.23953 0.24213 0.24617 0.24898 Eigenvalues --- 0.25000 0.25016 0.25436 0.25883 0.26838 Eigenvalues --- 0.29114 0.30116 0.30805 0.31138 0.32727 Eigenvalues --- 0.33243 0.33418 0.34468 0.34761 0.34985 Eigenvalues --- 0.35075 0.35175 0.35231 0.35349 0.35391 Eigenvalues --- 0.35422 0.35441 0.35650 0.35699 0.35788 Eigenvalues --- 0.35946 0.35976 0.36411 0.39754 0.40671 Eigenvalues --- 0.41963 0.42545 0.44485 0.45803 0.46608 Eigenvalues --- 0.46709 0.47562 0.47925 0.49112 0.49435 Eigenvalues --- 0.50095 0.51143 0.51603 0.52677 0.53817 Eigenvalues --- 0.54993 0.56409 0.57395 0.58753 0.60414 Eigenvalues --- 0.64296 0.66055 1.28397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.09833027D-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: 1.73311 -0.73311 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020342 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 3.29244 0.00000 0.00001 0.00000 0.00001 3.29246 R2 3.23952 -0.00000 -0.00001 -0.00000 -0.00001 3.23951 R3 2.53807 0.00000 -0.00001 0.00000 -0.00001 2.53806 R4 2.55199 -0.00000 0.00001 0.00000 0.00001 2.55200 R5 1.84816 -0.00001 -0.00002 0.00000 -0.00002 1.84815 R6 2.59913 0.00001 0.00000 0.00001 0.00001 2.59914 R7 2.56052 0.00000 0.00002 -0.00000 0.00002 2.56054 R8 2.50021 0.00000 -0.00000 0.00001 0.00000 2.50021 R9 2.55989 -0.00001 -0.00000 -0.00000 -0.00001 2.55988 R10 2.49624 -0.00000 -0.00001 0.00000 -0.00001 2.49623 R11 2.53273 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 0.00000 -0.00001 0.00001 0.00000 2.74566 R13 2.45973 0.00000 0.00001 0.00000 0.00001 2.45974 R14 2.60224 -0.00000 0.00001 -0.00000 0.00000 2.60224 R15 2.19195 0.00000 0.00000 -0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86826 0.00000 0.00001 0.00001 0.00002 2.86828 R19 2.05248 -0.00000 -0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 -0.00001 0.00000 -0.00001 2.06516 R21 2.97862 -0.00000 -0.00004 0.00000 -0.00003 2.97858 R22 2.77334 0.00000 -0.00001 -0.00000 -0.00001 2.77333 R23 2.79127 -0.00000 -0.00001 -0.00001 -0.00002 2.79125 R24 2.77376 -0.00000 -0.00002 -0.00000 -0.00003 2.77373 R25 2.99704 0.00001 0.00005 0.00003 0.00009 2.99713 R26 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 -0.00000 0.00000 -0.00000 2.04477 R28 2.73389 0.00000 0.00001 -0.00001 0.00000 2.73390 R29 2.55678 0.00001 0.00001 0.00001 0.00002 2.55680 R30 2.05740 -0.00000 -0.00000 0.00000 -0.00000 2.05740 R31 2.52910 0.00000 0.00001 0.00001 0.00002 2.52911 R32 2.79171 -0.00000 -0.00000 -0.00001 -0.00001 2.79170 R33 2.05060 -0.00000 -0.00001 0.00000 -0.00001 2.05059 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 -0.00000 0.00000 -0.00000 0.00000 2.64673 R38 2.64569 -0.00000 0.00001 -0.00001 0.00000 2.64569 R39 2.61819 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 -0.00001 0.00000 -0.00001 2.04898 R41 2.64523 -0.00000 0.00000 -0.00000 -0.00000 2.64523 R42 2.04833 -0.00000 -0.00000 0.00000 -0.00000 2.04832 R43 2.64401 -0.00000 0.00001 -0.00000 0.00000 2.64401 R44 2.71223 0.00000 -0.00001 0.00001 -0.00000 2.71222 R45 2.61921 0.00000 -0.00000 0.00000 0.00000 2.61921 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00001 2.04856 R47 2.04716 0.00000 -0.00000 0.00000 -0.00000 2.04716 A1 1.55418 -0.00000 0.00001 -0.00001 -0.00000 1.55418 A2 1.86614 0.00000 -0.00000 0.00002 0.00001 1.86615 A3 1.79424 -0.00001 -0.00001 -0.00002 -0.00003 1.79421 A4 1.79366 -0.00000 -0.00002 0.00001 -0.00001 1.79365 A5 1.91029 0.00000 0.00002 -0.00001 0.00000 1.91030 A6 2.09534 -0.00000 -0.00003 0.00001 -0.00002 2.09532 A7 2.27728 0.00000 0.00001 0.00000 0.00002 2.27729 A8 1.94943 -0.00000 -0.00000 -0.00000 -0.00000 1.94943 A9 2.00037 0.00001 0.00002 0.00000 0.00002 2.00039 A10 2.15893 -0.00000 -0.00000 -0.00001 -0.00001 2.15892 A11 2.12389 -0.00000 -0.00002 0.00001 -0.00001 2.12388 A12 1.92619 0.00001 -0.00001 0.00002 0.00001 1.92621 A13 2.21286 -0.00000 0.00002 -0.00001 0.00001 2.21287 A14 2.14413 -0.00000 -0.00001 -0.00001 -0.00003 2.14410 A15 1.92439 0.00001 -0.00003 0.00004 0.00001 1.92440 A16 1.89001 -0.00000 0.00002 -0.00000 0.00002 1.89003 A17 1.90533 -0.00000 0.00001 -0.00002 -0.00001 1.90532 A18 1.96233 -0.00000 0.00001 -0.00001 0.00000 1.96233 A19 1.87554 -0.00000 -0.00000 -0.00001 -0.00001 1.87553 A20 1.90565 0.00000 0.00000 -0.00001 -0.00001 1.90564 A21 1.97543 -0.00000 0.00001 0.00000 0.00001 1.97543 A22 2.00476 0.00000 -0.00000 0.00000 0.00000 2.00476 A23 2.00808 -0.00000 0.00000 -0.00003 -0.00002 2.00806 A24 2.11435 -0.00000 -0.00003 0.00001 -0.00002 2.11433 A25 2.11267 -0.00000 -0.00001 0.00000 -0.00000 2.11267 A26 2.02449 -0.00000 0.00004 -0.00001 0.00003 2.02452 A27 2.16547 0.00000 0.00000 0.00004 0.00005 2.16552 A28 1.95271 -0.00000 -0.00000 0.00000 0.00000 1.95271 A29 2.07615 0.00000 -0.00001 0.00001 -0.00001 2.07614 A30 2.09347 -0.00000 -0.00003 -0.00004 -0.00007 2.09341 A31 2.09810 0.00000 0.00000 0.00000 0.00000 2.09810 A32 2.08312 -0.00000 -0.00001 0.00000 -0.00001 2.08311 A33 2.10185 -0.00000 0.00001 -0.00000 0.00001 2.10185 A34 2.10760 -0.00000 0.00001 -0.00001 0.00000 2.10761 A35 2.07550 0.00000 0.00000 0.00000 0.00001 2.07550 A36 2.08389 -0.00000 -0.00001 0.00000 -0.00001 2.08388 A37 2.04215 0.00000 0.00001 0.00002 0.00003 2.04218 A38 2.06092 -0.00000 -0.00001 -0.00001 -0.00002 2.06090 A39 2.16629 -0.00000 0.00001 -0.00002 -0.00001 2.16628 A40 2.11894 -0.00001 -0.00002 -0.00003 -0.00006 2.11888 A41 2.05897 0.00000 -0.00001 0.00001 -0.00001 2.05896 A42 2.11177 -0.00000 -0.00001 -0.00002 -0.00002 2.11175 A43 2.10805 0.00000 0.00002 0.00002 0.00004 2.10808 A44 2.19296 0.00000 -0.00000 0.00000 0.00000 2.19296 A45 2.02695 0.00000 0.00001 0.00001 0.00002 2.02696 A46 2.12942 0.00000 0.00000 0.00001 0.00001 2.12944 A47 1.92671 -0.00000 0.00000 -0.00002 -0.00002 1.92669 A48 1.94659 -0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 -0.00001 0.00000 -0.00000 1.99232 A50 2.19524 0.00000 0.00000 0.00000 0.00000 2.19524 A51 2.09551 -0.00000 0.00000 -0.00001 -0.00000 2.09551 A52 1.93175 0.00000 -0.00000 0.00001 0.00001 1.93176 A53 2.10240 -0.00000 0.00000 -0.00001 -0.00000 2.10240 A54 2.24897 -0.00000 -0.00000 0.00000 0.00000 2.24897 A55 1.99705 -0.00000 0.00000 -0.00000 -0.00000 1.99705 A56 2.07820 -0.00000 0.00000 -0.00000 0.00000 2.07820 A57 2.20790 0.00000 -0.00001 0.00001 -0.00000 2.20790 A58 2.11824 0.00000 -0.00001 0.00001 -0.00000 2.11824 A59 2.08789 -0.00000 0.00000 -0.00000 0.00000 2.08789 A60 2.07706 -0.00000 0.00000 -0.00000 0.00000 2.07706 A61 2.10750 0.00000 -0.00000 0.00000 -0.00000 2.10750 A62 2.10249 0.00000 0.00001 0.00000 0.00001 2.10250 A63 2.07313 -0.00000 -0.00000 -0.00000 -0.00001 2.07312 A64 2.08860 -0.00000 -0.00001 0.00000 -0.00001 2.08859 A65 2.09909 -0.00000 -0.00000 -0.00000 -0.00001 2.09908 A66 2.09549 0.00000 0.00001 -0.00000 0.00001 2.09550 A67 2.09702 0.00000 0.00001 -0.00000 0.00001 2.09703 A68 2.09245 -0.00000 -0.00001 0.00000 -0.00001 2.09244 A69 2.09371 0.00000 -0.00001 0.00000 -0.00001 2.09371 A70 2.08847 -0.00000 -0.00001 -0.00000 -0.00001 2.08846 A71 2.09531 0.00000 0.00001 0.00000 0.00001 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10769 0.00000 0.00000 0.00000 0.00001 2.10769 A74 2.07990 -0.00000 0.00001 -0.00000 0.00000 2.07990 A75 2.09560 -0.00000 -0.00001 -0.00000 -0.00001 2.09559 A76 3.14153 0.00000 0.00002 -0.00001 0.00001 3.14154 A77 3.14143 0.00000 0.00001 -0.00003 -0.00001 3.14141 D1 0.00662 0.00000 -0.00003 0.00015 0.00012 0.00674 D2 3.13239 0.00000 -0.00003 0.00009 0.00006 3.13245 D3 -0.00764 -0.00000 0.00004 -0.00016 -0.00013 -0.00777 D4 3.12291 -0.00000 0.00002 -0.00006 -0.00004 3.12287 D5 -0.84936 -0.00000 0.00012 -0.00002 0.00010 -0.84926 D6 1.68033 -0.00000 0.00008 0.00000 0.00008 1.68041 D7 2.90245 0.00000 0.00012 0.00001 0.00013 2.90258 D8 -0.00797 0.00000 0.00001 0.00002 0.00003 -0.00794 D9 3.13446 0.00000 -0.00001 0.00002 0.00001 3.13447 D10 0.00705 -0.00000 0.00001 -0.00006 -0.00006 0.00700 D11 -3.13234 -0.00000 -0.00003 0.00000 -0.00002 -3.13237 D12 -0.00072 -0.00000 0.00002 -0.00007 -0.00004 -0.00077 D13 3.11800 0.00000 -0.00002 -0.00002 -0.00004 3.11796 D14 0.00550 0.00000 -0.00002 0.00003 0.00001 0.00551 D15 -3.13691 0.00000 -0.00000 0.00003 0.00003 -3.13688 D16 -0.00423 0.00000 -0.00002 0.00008 0.00007 -0.00417 D17 3.13526 0.00000 0.00002 0.00002 0.00004 3.13530 D18 -3.11980 0.00000 0.00002 0.00004 0.00006 -3.11974 D19 0.01969 -0.00000 0.00006 -0.00003 0.00003 0.01973 D20 -0.84154 -0.00000 -0.00011 -0.00005 -0.00016 -0.84170 D21 -2.99519 -0.00000 -0.00011 -0.00007 -0.00018 -2.99537 D22 1.21505 -0.00000 -0.00012 -0.00005 -0.00017 1.21488 D23 2.27170 0.00000 -0.00015 0.00000 -0.00015 2.27155 D24 0.11805 -0.00000 -0.00015 -0.00002 -0.00017 0.11788 D25 -1.95490 0.00000 -0.00017 0.00000 -0.00016 -1.95506 D26 -0.00362 -0.00000 0.00001 -0.00010 -0.00008 -0.00370 D27 -3.13038 -0.00000 0.00001 -0.00003 -0.00002 -3.13041 D28 -0.00253 -0.00000 0.00002 -0.00004 -0.00002 -0.00255 D29 -3.13483 0.00000 -0.00001 0.00003 0.00002 -3.13482 D30 1.17678 -0.00000 -0.00002 0.00000 -0.00002 1.17676 D31 -1.31009 -0.00000 0.00001 -0.00002 -0.00001 -1.31009 D32 -2.61575 -0.00000 -0.00002 -0.00004 -0.00006 -2.61580 D33 -2.99544 0.00000 -0.00002 0.00003 0.00001 -2.99543 D34 0.80089 0.00000 0.00002 0.00000 0.00002 0.80091 D35 -0.50478 -0.00000 -0.00001 -0.00002 -0.00003 -0.50480 D36 -0.89808 0.00000 -0.00001 0.00001 -0.00001 -0.89808 D37 2.89825 -0.00000 0.00002 -0.00002 0.00000 2.89825 D38 1.59259 -0.00000 -0.00001 -0.00004 -0.00005 1.59254 D39 -0.03306 -0.00000 0.00006 -0.00004 0.00002 -0.03304 D40 -2.58363 -0.00000 -0.00002 -0.00011 -0.00014 -2.58377 D41 2.44366 -0.00000 0.00003 -0.00002 0.00001 2.44367 D42 -0.10691 -0.00000 -0.00006 -0.00009 -0.00014 -0.10706 D43 0.08077 -0.00000 -0.00002 -0.00001 -0.00003 0.08074 D44 2.67706 0.00000 0.00001 0.00002 0.00002 2.67709 D45 -2.39863 0.00000 -0.00003 0.00003 0.00000 -2.39862 D46 0.19767 0.00000 -0.00000 0.00005 0.00005 0.19772 D47 -2.87863 -0.00000 -0.00010 -0.00004 -0.00014 -2.87877 D48 0.27939 -0.00000 -0.00011 -0.00004 -0.00016 0.27924 D49 -0.25762 0.00000 -0.00003 0.00004 0.00001 -0.25762 D50 2.90040 0.00000 -0.00004 0.00003 -0.00001 2.90039 D51 2.30498 -0.00000 -0.00010 -0.00003 -0.00013 2.30485 D52 -0.82018 -0.00000 -0.00011 -0.00003 -0.00015 -0.82033 D53 0.02704 -0.00000 0.00013 -0.00006 0.00007 0.02712 D54 3.06894 0.00000 0.00010 0.00004 0.00015 3.06908 D55 -2.54444 -0.00000 0.00004 -0.00012 -0.00008 -2.54452 D56 0.49746 -0.00000 0.00001 -0.00002 -0.00001 0.49745 D57 1.18258 -0.00000 0.00011 -0.00008 0.00004 1.18262 D58 -2.05871 0.00000 0.00008 0.00003 0.00011 -2.05860 D59 -0.23427 0.00000 0.00007 -0.00002 0.00005 -0.23422 D60 -2.57223 0.00000 0.00006 0.00000 0.00006 -2.57217 D61 2.28122 -0.00000 -0.00000 -0.00007 -0.00007 2.28115 D62 -0.05674 -0.00000 -0.00001 -0.00005 -0.00007 -0.05681 D63 3.12937 0.00000 -0.00001 0.00002 0.00001 3.12938 D64 -0.20669 -0.00000 0.00002 -0.00001 0.00001 -0.20668 D65 -0.02883 0.00000 -0.00000 0.00003 0.00002 -0.02881 D66 2.91829 0.00000 0.00003 -0.00001 0.00002 2.91832 D67 -2.84722 -0.00000 0.00005 -0.00006 -0.00001 -2.84723 D68 0.46486 -0.00000 0.00001 -0.00003 -0.00002 0.46483 D69 0.48525 -0.00000 0.00001 -0.00002 -0.00001 0.48524 D70 -2.48586 0.00000 -0.00003 0.00001 -0.00002 -2.48589 D71 -0.25180 -0.00000 -0.00004 0.00003 -0.00000 -0.25181 D72 2.70798 -0.00000 0.00001 0.00001 0.00001 2.70800 D73 2.79011 0.00000 -0.00001 0.00010 0.00009 2.79019 D74 -0.24875 0.00000 0.00002 -0.00001 0.00001 -0.24874 D75 -0.05451 0.00000 -0.00013 0.00003 -0.00010 -0.05461 D76 3.07041 0.00000 -0.00013 -0.00004 -0.00017 3.07024 D77 1.28135 -0.00000 -0.00017 0.00003 -0.00013 1.28122 D78 -1.87692 -0.00000 -0.00016 -0.00004 -0.00020 -1.87712 D79 -2.67184 -0.00000 -0.00016 0.00001 -0.00015 -2.67199 D80 0.45308 -0.00000 -0.00016 -0.00007 -0.00022 0.45286 D81 0.00747 0.00000 -0.00004 0.00015 0.00011 0.00758 D82 3.13896 0.00000 -0.00001 0.00008 0.00007 3.13903 D83 -3.12190 0.00000 -0.00002 0.00003 0.00001 -3.12188 D84 0.00959 -0.00000 0.00001 -0.00004 -0.00002 0.00957 D85 -2.95227 -0.00000 -0.00002 -0.00006 -0.00008 -2.95236 D86 0.18989 -0.00000 -0.00003 -0.00005 -0.00008 0.18981 D87 0.19984 0.00000 -0.00006 0.00001 -0.00004 0.19980 D88 -2.94118 0.00000 -0.00006 0.00002 -0.00004 -2.94122 D89 -3.13205 -0.00000 -0.00001 -0.00000 -0.00001 -3.13206 D90 0.02182 -0.00000 -0.00001 -0.00000 -0.00002 0.02181 D91 0.00897 -0.00000 -0.00000 -0.00001 -0.00001 0.00896 D92 -3.12034 -0.00000 -0.00001 -0.00001 -0.00001 -3.12035 D93 3.13404 0.00000 0.00001 -0.00000 0.00001 3.13405 D94 -0.00638 0.00000 0.00001 0.00000 0.00001 -0.00637 D95 -0.00699 0.00000 0.00000 0.00000 0.00001 -0.00698 D96 3.13577 0.00000 0.00001 0.00000 0.00001 3.13578 D97 -0.00482 0.00000 -0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 -0.00000 0.00000 0.00000 -3.14019 D99 3.12469 0.00000 0.00001 0.00000 0.00001 3.12470 D100 -0.01067 0.00000 0.00000 0.00000 0.00001 -0.01067 D101 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D102 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13397 0.00000 0.00000 0.00000 0.00001 3.13397 D104 -0.00439 0.00000 0.00000 0.00000 0.00001 -0.00438 D105 0.00336 -0.00000 -0.00000 -0.00000 -0.00001 0.00335 D106 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14147 -0.00000 -0.00000 -0.00001 -0.00001 -3.14148 D108 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14131 -0.00000 -0.00001 0.00000 -0.00000 3.14131 D111 -3.13891 0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00151 -0.00000 -0.00001 -0.00000 -0.00001 0.00150 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000887 0.000006 NO RMS Displacement 0.000203 0.000004 NO Predicted change in Energy=-4.267689D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.722001 5.243719 7.310696 2 9 0 -1.084163 8.017669 3.886802 3 9 0 3.938081 9.708347 4.055739 4 8 0 3.114030 5.633789 4.849436 5 1 0 3.284091 5.418536 3.910702 6 7 0 5.212893 7.482186 0.928291 7 7 0 4.354720 6.046465 2.436293 8 7 0 4.959631 7.083790 3.063239 9 7 0 2.065473 7.505630 8.473201 10 7 0 -0.534633 9.408685 15.376901 11 6 0 4.530663 6.334485 1.159188 12 6 0 5.460252 7.926922 2.149562 13 6 0 4.959992 7.156755 4.514348 14 6 0 3.561077 6.918498 5.052936 15 6 0 2.448811 8.030855 4.953284 16 6 0 1.090588 7.559748 4.614144 17 6 0 0.150232 8.435851 4.211260 18 6 0 0.392313 9.854661 4.357415 19 6 0 1.681843 10.263538 4.334164 20 6 0 2.691272 9.395251 4.469484 21 6 0 3.116297 7.540160 6.305735 22 6 0 2.335059 6.873594 7.367707 23 6 0 1.062679 5.467364 8.877226 24 6 0 1.343770 6.721202 9.345025 25 6 0 0.941889 7.282064 10.649744 26 6 0 0.408412 6.470544 11.658945 27 6 0 0.024903 7.012371 12.875056 28 6 0 0.177276 8.385429 13.100703 29 6 0 0.715769 9.205997 12.103551 30 6 0 1.093678 8.652936 10.890135 31 6 0 -0.216346 8.951348 14.359564 32 1 0 4.153906 5.693275 0.375728 33 1 0 5.983916 8.833212 2.413848 34 1 0 0.855387 6.507697 4.707387 35 1 0 -0.445208 10.491227 4.637903 36 1 0 3.761217 8.312934 6.711197 37 1 0 0.503732 4.675706 9.354150 38 1 0 0.298797 5.402819 11.505342 39 1 0 -0.385863 6.376848 13.651121 40 1 0 0.834419 10.268899 12.280537 41 1 0 1.511088 9.282168 10.113349 42 1 0 5.357550 8.124237 4.806898 43 1 0 5.603505 6.368588 4.913067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224213 0.000000 3 F 5.953038 5.301874 0.000000 4 O 2.854418 4.922842 4.232143 0.000000 5 H 3.745750 5.083080 4.341799 0.977996 0.000000 6 N 7.611317 6.977996 4.044980 4.816344 4.107761 7 N 5.597805 5.964149 4.025615 2.744608 1.927284 8 N 5.648806 6.170723 2.986121 2.949449 2.509721 9 N 2.566249 5.587257 5.279450 4.211286 5.163079 10 N 9.354304 11.587030 12.176358 11.763932 12.727045 11 C 6.849774 6.465234 4.485989 4.014443 3.156538 12 C 6.914579 6.771676 3.020594 4.248828 3.758895 13 C 4.686561 6.137328 2.786619 2.416461 2.488863 14 C 3.359250 4.913888 2.986603 1.375405 1.905598 15 C 3.722065 3.690455 2.416090 2.489824 2.934089 16 C 3.610272 2.338431 3.610611 2.803390 3.145007 17 C 4.718757 1.343086 3.998904 4.128307 4.360688 18 C 5.634778 2.403330 3.561585 5.046344 5.314239 19 C 5.836089 3.590940 2.340164 4.873524 5.120602 20 C 5.123201 4.060930 1.350462 3.804166 4.059302 21 C 2.868389 4.870638 3.230920 2.398971 3.204002 22 C 1.742293 5.011654 4.644850 2.913005 3.868946 23 C 1.714275 6.001443 7.035667 4.523144 5.440902 24 C 2.542541 6.112927 6.605304 4.952435 5.915544 25 C 3.989069 7.098125 7.638385 6.409258 7.373828 26 C 4.705092 8.063968 8.986138 7.374954 8.331358 27 C 6.080327 9.112044 10.018064 8.709407 9.670691 28 C 6.766144 9.307118 9.884592 9.180385 10.144500 29 C 6.299493 8.495106 8.683486 8.434127 9.384237 30 C 4.982965 7.361605 7.477533 7.048909 7.998234 31 C 8.196966 10.550052 11.135579 10.608494 11.572059 32 H 7.362746 6.720700 5.450675 4.593358 3.650766 33 H 7.418052 7.265840 2.765340 4.940105 4.603221 34 H 3.020907 2.591375 4.491304 2.425977 2.778413 35 H 6.275106 2.662875 4.490550 6.025581 6.337877 36 H 3.733348 5.616234 3.004982 3.326082 4.055609 37 H 2.445919 6.601668 8.074366 5.293772 6.157379 38 H 4.432367 8.172647 9.342299 7.230488 8.160318 39 H 6.777025 9.925817 11.039327 9.501107 10.452879 40 H 7.123171 8.899651 8.808760 9.049980 9.979031 41 H 4.920206 6.863247 6.539615 6.602187 7.519576 42 H 5.271015 6.507963 2.255778 3.352241 3.524659 43 H 4.698940 6.964021 3.829183 2.596433 2.699448 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186518 1.354630 0.000000 9 N 8.175112 6.619220 6.149942 0.000000 10 N 15.668687 14.236209 13.682776 7.618612 0.000000 11 C 1.354979 1.320950 2.090665 7.806633 15.402964 12 C 1.323057 2.200121 1.340260 7.189605 14.597834 13 C 3.609663 2.432573 1.452943 4.916550 12.379707 14 C 4.478720 2.870041 2.437657 3.778858 11.382448 15 C 4.913425 3.729013 3.282288 3.579472 10.929371 16 C 5.530363 4.205665 4.195394 3.980660 11.040691 17 C 6.108837 5.151446 5.126045 4.764199 11.228846 18 C 6.373815 5.821833 5.496636 5.025644 11.067393 19 C 5.639521 5.341338 4.740247 4.988472 11.295378 20 C 4.749571 4.256206 3.530698 4.471246 11.374462 21 C 5.771999 4.328672 3.757650 2.409011 9.955237 22 C 7.079433 5.392775 5.045890 1.301638 8.877444 23 C 9.190720 7.256619 7.183419 2.307241 7.767316 24 C 9.294655 7.566484 7.257187 1.377048 6.865456 25 C 10.620177 8.979695 8.587004 2.459627 5.389679 26 C 11.800567 10.040444 9.745555 3.737141 4.831687 27 C 13.033079 11.342313 10.983096 4.876839 3.509220 28 C 13.203821 11.689801 11.194458 5.074753 2.595177 29 C 12.168897 10.801874 10.209866 4.229939 3.509902 30 C 10.843289 9.428443 8.869505 2.846449 4.832558 31 C 14.561392 13.095701 12.565248 6.476578 1.159930 32 H 2.151042 2.100237 3.131364 8.556591 16.149980 33 H 2.150960 3.228117 2.128695 7.337058 14.521136 34 H 5.849705 4.197135 4.458691 4.079404 11.143896 35 H 7.404704 6.902341 6.580462 5.470541 10.793793 36 H 6.019925 4.874827 4.031698 2.575257 9.733932 37 H 10.052244 8.035287 8.076476 3.350161 7.729995 38 H 11.846775 9.955523 9.788674 4.091068 5.632986 39 H 13.944111 12.180092 11.881806 5.839011 3.491774 40 H 12.482399 11.275221 10.588715 4.862814 3.493099 41 H 10.065216 8.803023 8.150421 2.480628 5.648536 42 H 3.934050 3.307956 2.069110 4.966107 12.169329 43 H 4.155853 2.792425 2.085175 5.146367 12.506429 11 12 13 14 15 11 C 0.000000 12 C 2.093044 0.000000 13 C 3.481027 2.536855 0.000000 14 C 4.054928 3.612944 1.517830 0.000000 15 C 4.648327 4.115876 2.694948 1.576199 0.000000 16 C 5.027136 5.030202 3.891612 2.589798 1.477067 17 C 5.737513 5.718909 4.986155 3.826832 2.449100 18 C 6.304462 5.854468 5.307261 4.375599 2.812564 19 C 5.799457 4.950619 4.520047 3.903517 2.440579 20 C 4.869261 3.899394 3.187470 2.689104 1.467796 21 C 5.471839 4.787220 2.599091 1.467582 1.586014 22 C 6.607346 6.172954 3.887429 2.619790 2.679856 23 C 8.505699 8.405328 6.089153 4.793013 4.887757 24 C 8.792825 8.376985 6.049976 4.835019 4.714202 25 C 10.190577 9.648033 7.335117 6.190039 5.939795 26 C 11.280796 10.866025 8.499002 7.333438 7.180786 27 C 12.570718 12.058841 9.709654 8.584806 8.346682 28 C 12.874709 12.167480 9.905024 8.852602 8.465580 29 C 11.940606 11.100812 8.933578 7.939748 7.450551 30 C 10.577307 9.797535 7.605104 6.570329 6.121240 31 C 14.269968 13.503975 11.266912 10.247669 9.819800 32 H 1.080234 3.137229 4.463152 4.871231 5.415316 33 H 3.151151 1.079552 2.875940 4.062151 4.426000 34 H 5.111494 5.455405 4.160087 2.758427 2.217989 35 H 7.357938 6.902315 6.352177 5.383954 3.811594 36 H 5.943998 4.883056 2.756801 2.175853 2.211840 37 H 9.280362 9.329715 7.031183 5.733926 5.865831 38 H 11.216933 10.979177 8.583532 7.387373 7.379606 39 H 13.424694 12.994831 10.614473 9.476312 9.296423 40 H 12.362291 11.380678 9.328423 8.420099 7.829671 41 H 9.898670 8.991912 6.910942 5.949552 5.391788 42 H 4.146413 2.666630 1.086121 2.177535 2.913916 43 H 3.904326 3.175829 1.092837 2.119783 3.566068 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412493 1.446715 0.000000 19 C 2.781807 2.387755 1.353000 0.000000 20 C 2.439710 2.728371 2.347090 1.338350 0.000000 21 C 2.639197 3.739870 4.070989 3.655343 2.644584 22 C 3.098649 4.144547 4.660781 4.595736 3.858152 23 C 4.748970 5.604972 6.334544 6.635213 6.124443 24 C 4.811289 5.542571 5.966581 6.145825 5.721644 25 C 6.043815 6.588780 6.820095 7.023053 6.761769 26 C 7.161072 7.706951 8.047661 8.346307 8.090347 27 C 8.347334 8.780852 8.986868 9.287754 9.134620 28 C 8.575406 8.889627 8.868482 9.090832 9.046429 29 C 7.677359 7.949918 7.779974 7.900320 7.887801 30 C 6.370490 6.748673 6.679258 6.776484 6.657936 31 C 9.930652 10.167998 10.061283 10.287546 10.318187 32 H 5.552639 6.185664 6.878993 6.532045 5.709882 33 H 5.514315 6.117226 6.007232 4.923543 3.922120 34 H 1.082047 2.112147 3.396923 3.863763 3.430020 35 H 3.309502 2.182004 1.088729 2.160659 3.326716 36 H 3.478100 4.393632 4.389388 3.711999 2.709514 37 H 5.579404 6.380671 7.197315 7.603425 7.135783 38 H 7.264151 7.900948 8.421430 8.772980 8.436038 39 H 9.232882 9.676666 9.953577 10.304729 10.143075 40 H 8.135030 8.303096 7.946251 7.991433 8.076120 41 H 5.777959 6.115785 5.891534 5.864402 5.767047 42 H 4.308452 5.250528 5.277308 4.279124 2.972938 43 H 4.677033 5.874036 6.294282 5.557445 4.223572 21 22 23 24 25 21 C 0.000000 22 C 1.477304 0.000000 23 C 3.889267 2.423857 0.000000 24 C 3.612456 2.217130 1.367464 0.000000 25 C 4.864677 3.588808 2.539596 1.475929 0.000000 26 C 6.093733 4.721138 3.028597 2.508376 1.400589 27 C 7.279510 5.973858 4.409838 3.779590 2.421902 28 C 7.451438 6.309431 5.209300 4.270302 2.794503 29 C 6.492474 5.521813 4.950444 3.765375 2.422024 30 C 5.132834 4.136978 3.768373 2.486263 1.400041 31 C 8.829616 7.727405 6.620429 5.705533 4.229749 32 H 6.297030 7.320459 9.048877 9.455252 10.881025 33 H 5.004198 6.457165 8.793336 8.604229 9.780495 34 H 2.955065 3.066042 4.302653 4.668168 5.993224 35 H 4.916785 5.316858 6.744241 6.290511 6.954495 36 H 1.085127 2.129937 4.480074 3.913402 4.952117 37 H 4.931879 3.482876 1.080093 2.211289 2.943408 38 H 6.288279 4.840409 2.737640 2.738077 2.162678 39 H 8.220287 6.865236 5.071046 4.653242 3.404497 40 H 6.953506 6.157590 5.889768 4.632798 3.404734 41 H 4.484330 3.744156 4.035071 2.678967 2.147586 42 H 2.758780 4.154190 6.486328 6.218805 7.371985 43 H 3.081933 4.118620 6.094741 6.157268 7.448126 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408085 1.399794 0.000000 29 C 2.788341 2.425801 1.399150 0.000000 30 C 2.413191 2.788125 2.407896 1.386026 0.000000 31 C 3.719953 2.453894 1.435246 2.454237 3.720503 32 H 11.914019 13.229583 13.600966 12.716203 11.343604 33 H 11.051709 12.176295 12.170721 11.035519 9.787460 34 H 6.966013 8.225279 8.627484 7.874234 6.548680 35 H 8.135699 8.954001 8.743047 7.663914 6.696111 36 H 6.254272 7.324252 7.326369 6.256980 4.969396 37 H 2.922775 4.252771 5.282545 5.303556 4.304143 38 H 1.084272 2.131148 3.384658 3.872452 3.401995 39 H 2.146722 1.083926 2.157425 3.407734 3.872035 40 H 3.872384 3.407894 2.156842 1.084049 2.147503 41 H 3.392638 3.871402 3.392269 2.144583 1.083311 42 H 8.612735 9.734913 9.782160 8.715358 7.447543 43 H 8.515061 9.743127 10.027413 9.145705 7.828291 31 32 33 34 35 31 C 0.000000 32 H 15.008724 0.000000 33 H 13.459470 4.166782 0.000000 34 H 10.014218 5.505159 6.080308 0.000000 35 H 9.845522 7.895462 7.002076 4.191048 0.000000 36 H 8.644426 6.866948 4.866034 3.964591 5.170834 37 H 6.622220 9.745320 9.771645 5.007220 7.547434 38 H 4.583014 11.781957 11.258038 6.909612 8.579461 39 H 2.675571 14.046808 13.148540 9.030404 9.908064 40 H 2.676266 13.178763 11.221856 8.455749 7.752209 41 H 4.596065 10.709150 8.915720 6.111633 5.938807 42 H 11.090800 5.195537 2.573261 4.784618 6.269226 43 H 11.391998 4.810907 3.530606 4.754607 7.325217 36 37 38 39 40 36 H 0.000000 37 H 5.552102 0.000000 38 H 6.590975 2.279982 0.000000 39 H 8.313197 4.706296 2.453948 0.000000 40 H 6.588588 6.321148 4.956466 4.302982 0.000000 41 H 4.192509 4.776049 4.296120 4.955315 2.475525 42 H 2.492034 7.491956 8.824185 10.689267 8.995196 43 H 3.226109 6.971137 8.516497 10.593686 9.603969 41 42 43 41 H 0.000000 42 H 6.655410 0.000000 43 H 7.230475 1.775970 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257237 0.0643497 0.0619502 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7278676220 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6937238714 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000082 0.000025 -0.000011 Rot= 1.000000 -0.000001 -0.000002 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1738. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1798 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1738. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3328 1226. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405521 A.U. after 5 cycles NFock= 5 Conv=0.87D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006276 -0.000001093 -0.000004869 2 9 -0.000001425 -0.000003657 0.000000625 3 9 -0.000003297 0.000000244 0.000001455 4 8 0.000002121 -0.000003127 -0.000001091 5 1 0.000000396 -0.000000083 -0.000001640 6 7 0.000003957 -0.000000848 -0.000005326 7 7 -0.000000174 0.000006620 0.000001604 8 7 0.000003728 -0.000000434 0.000000665 9 7 -0.000004419 -0.000000981 0.000001117 10 7 0.000000772 -0.000002690 -0.000001468 11 6 -0.000000322 0.000001818 0.000001277 12 6 -0.000006347 -0.000000410 0.000005797 13 6 -0.000002982 -0.000000388 -0.000001235 14 6 0.000002659 0.000012068 -0.000002440 15 6 -0.000000590 -0.000005510 -0.000002827 16 6 -0.000001176 0.000001016 0.000000287 17 6 0.000002464 0.000002142 -0.000000588 18 6 -0.000001404 -0.000006247 -0.000000823 19 6 -0.000001773 0.000003117 -0.000001089 20 6 0.000001987 0.000003478 0.000001447 21 6 -0.000002409 -0.000004384 0.000009337 22 6 0.000006561 -0.000002244 0.000002962 23 6 0.000009939 0.000000948 -0.000000352 24 6 -0.000000985 0.000003455 -0.000001082 25 6 0.000000030 0.000002515 -0.000000106 26 6 0.000002122 0.000001553 -0.000003276 27 6 0.000000902 0.000004229 0.000001114 28 6 0.000000807 -0.000003976 -0.000001740 29 6 -0.000002603 -0.000003000 0.000003989 30 6 -0.000000744 -0.000007729 -0.000002250 31 6 -0.000004894 0.000000333 0.000004252 32 1 0.000001650 0.000001641 -0.000001951 33 1 -0.000001098 0.000003870 -0.000000543 34 1 0.000000128 -0.000001624 -0.000000659 35 1 -0.000000583 -0.000000208 0.000001075 36 1 -0.000000590 0.000003697 -0.000001268 37 1 0.000002053 -0.000002374 -0.000000386 38 1 0.000001161 -0.000002562 -0.000000408 39 1 0.000000358 -0.000001577 0.000000733 40 1 -0.000001788 -0.000001018 0.000000585 41 1 -0.000000519 -0.000000257 -0.000001423 42 1 -0.000000653 0.000003420 0.000000215 43 1 0.000003256 0.000000258 0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012068 RMS 0.000003057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005561 RMS 0.000001592 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= -3.47D-09 DEPred=-4.27D-09 R= 8.12D-01 Trust test= 8.12D-01 RLast= 8.45D-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 0 1 0 Eigenvalues --- 0.00160 0.00215 0.00878 0.01072 0.01098 Eigenvalues --- 0.01219 0.01455 0.01514 0.01583 0.01788 Eigenvalues --- 0.01821 0.01879 0.01920 0.02012 0.02094 Eigenvalues --- 0.02100 0.02151 0.02158 0.02170 0.02186 Eigenvalues --- 0.02187 0.02212 0.02216 0.02217 0.02359 Eigenvalues --- 0.02385 0.02391 0.02463 0.02516 0.02597 Eigenvalues --- 0.02872 0.02892 0.03422 0.03984 0.04692 Eigenvalues --- 0.04924 0.05317 0.05749 0.06377 0.06674 Eigenvalues --- 0.07724 0.07834 0.09198 0.09835 0.12133 Eigenvalues --- 0.12940 0.15489 0.15872 0.15878 0.15967 Eigenvalues --- 0.16000 0.16001 0.16008 0.16048 0.16170 Eigenvalues --- 0.16454 0.17073 0.17794 0.20387 0.20877 Eigenvalues --- 0.21995 0.22305 0.22884 0.22912 0.23436 Eigenvalues --- 0.23820 0.23931 0.24279 0.24603 0.24880 Eigenvalues --- 0.25004 0.25013 0.25475 0.25892 0.27160 Eigenvalues --- 0.28702 0.30230 0.30636 0.31161 0.32035 Eigenvalues --- 0.32923 0.33320 0.34538 0.34710 0.34980 Eigenvalues --- 0.35102 0.35145 0.35249 0.35357 0.35405 Eigenvalues --- 0.35425 0.35436 0.35584 0.35697 0.35800 Eigenvalues --- 0.35942 0.35972 0.36840 0.39832 0.40985 Eigenvalues --- 0.41982 0.42538 0.43717 0.45813 0.46659 Eigenvalues --- 0.46812 0.47821 0.48054 0.49196 0.49589 Eigenvalues --- 0.49966 0.51087 0.51963 0.52354 0.53782 Eigenvalues --- 0.54645 0.56532 0.56782 0.57933 0.60092 Eigenvalues --- 0.64229 0.68371 1.28693 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.26438878D-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: 1.10542 -0.10542 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53806 0.00000 -0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 -0.00000 -0.00000 -0.00000 1.84814 R6 2.59914 0.00000 0.00000 0.00001 0.00001 2.59915 R7 2.56054 -0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50021 0.00000 0.00000 0.00001 0.00001 2.50022 R9 2.55988 -0.00000 -0.00000 -0.00000 -0.00000 2.55988 R10 2.49623 0.00000 -0.00000 0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 -0.00000 -0.00001 -0.00001 2.53272 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60224 -0.00001 0.00000 -0.00001 -0.00001 2.60224 R15 2.19195 -0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 -0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86828 -0.00000 0.00000 -0.00000 -0.00000 2.86828 R19 2.05247 0.00000 -0.00000 0.00000 0.00000 2.05247 R20 2.06516 0.00000 -0.00000 0.00000 0.00000 2.06517 R21 2.97858 -0.00000 -0.00000 -0.00002 -0.00002 2.97856 R22 2.77333 0.00000 -0.00000 0.00000 0.00000 2.77333 R23 2.79125 -0.00000 -0.00000 -0.00001 -0.00001 2.79124 R24 2.77373 0.00000 -0.00000 -0.00000 -0.00001 2.77373 R25 2.99713 0.00000 0.00001 0.00003 0.00004 2.99717 R26 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 -0.00000 0.00000 0.00000 2.04477 R28 2.73390 -0.00000 0.00000 -0.00000 -0.00000 2.73389 R29 2.55680 0.00000 0.00000 0.00001 0.00001 2.55681 R30 2.05740 0.00000 -0.00000 0.00000 0.00000 2.05740 R31 2.52911 0.00000 0.00000 0.00001 0.00001 2.52912 R32 2.79170 -0.00000 -0.00000 -0.00001 -0.00001 2.79169 R33 2.05059 0.00000 -0.00000 0.00000 0.00000 2.05059 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 -0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64569 -0.00001 0.00000 -0.00001 -0.00001 2.64569 R39 2.61820 0.00000 0.00000 0.00000 0.00001 2.61820 R40 2.04898 0.00000 -0.00000 0.00000 0.00000 2.04898 R41 2.64523 -0.00000 -0.00000 -0.00001 -0.00001 2.64522 R42 2.04832 0.00000 -0.00000 0.00000 -0.00000 2.04832 R43 2.64401 -0.00000 0.00000 -0.00000 -0.00000 2.64401 R44 2.71222 0.00000 -0.00000 0.00000 0.00000 2.71223 R45 2.61921 0.00000 0.00000 0.00001 0.00001 2.61921 R46 2.04856 0.00000 -0.00000 -0.00000 -0.00000 2.04855 R47 2.04716 0.00000 -0.00000 0.00000 0.00000 2.04716 A1 1.55418 -0.00000 -0.00000 -0.00001 -0.00001 1.55417 A2 1.86615 0.00000 0.00000 0.00001 0.00001 1.86616 A3 1.79421 -0.00000 -0.00000 -0.00001 -0.00001 1.79420 A4 1.79365 0.00000 -0.00000 0.00000 0.00000 1.79365 A5 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09532 -0.00000 -0.00000 0.00000 -0.00000 2.09532 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94943 0.00000 -0.00000 0.00000 0.00000 1.94943 A9 2.00039 -0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15892 -0.00000 -0.00000 -0.00001 -0.00001 2.15891 A11 2.12388 0.00000 -0.00000 0.00001 0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00001 0.00001 1.92621 A13 2.21287 -0.00000 0.00000 -0.00000 -0.00000 2.21287 A14 2.14410 -0.00000 -0.00000 -0.00000 -0.00001 2.14410 A15 1.92440 -0.00000 0.00000 -0.00000 -0.00000 1.92440 A16 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A17 1.90532 -0.00000 -0.00000 0.00000 -0.00000 1.90531 A18 1.96233 -0.00000 0.00000 -0.00000 -0.00000 1.96233 A19 1.87553 0.00000 -0.00000 0.00001 0.00000 1.87554 A20 1.90564 -0.00000 -0.00000 0.00000 0.00000 1.90564 A21 1.97543 -0.00000 0.00000 -0.00000 -0.00000 1.97543 A22 2.00476 0.00000 0.00000 -0.00000 -0.00000 2.00476 A23 2.00806 0.00000 -0.00000 -0.00000 -0.00000 2.00806 A24 2.11433 0.00000 -0.00000 -0.00001 -0.00001 2.11432 A25 2.11267 0.00000 -0.00000 0.00001 0.00001 2.11267 A26 2.02452 0.00000 0.00000 0.00001 0.00001 2.02453 A27 2.16552 -0.00000 0.00000 0.00000 0.00001 2.16553 A28 1.95271 0.00000 0.00000 0.00000 0.00000 1.95271 A29 2.07614 0.00000 -0.00000 0.00000 0.00000 2.07614 A30 2.09341 -0.00000 -0.00001 -0.00002 -0.00003 2.09338 A31 2.09810 -0.00000 0.00000 -0.00000 -0.00000 2.09810 A32 2.08311 0.00000 -0.00000 0.00000 0.00000 2.08311 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10186 A34 2.10761 -0.00000 0.00000 -0.00001 -0.00001 2.10760 A35 2.07550 0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 -0.00000 0.00000 -0.00000 2.08388 A37 2.04218 0.00000 0.00000 0.00001 0.00002 2.04219 A38 2.06090 0.00000 -0.00000 -0.00000 -0.00000 2.06089 A39 2.16628 -0.00000 -0.00000 -0.00001 -0.00001 2.16627 A40 2.11888 -0.00000 -0.00001 -0.00002 -0.00003 2.11886 A41 2.05896 -0.00000 -0.00000 -0.00001 -0.00001 2.05895 A42 2.11175 0.00000 -0.00000 -0.00000 -0.00000 2.11174 A43 2.10808 0.00000 0.00000 0.00001 0.00001 2.10810 A44 2.19296 0.00000 0.00000 0.00001 0.00001 2.19297 A45 2.02696 -0.00000 0.00000 0.00000 0.00000 2.02697 A46 2.12944 0.00000 0.00000 0.00000 0.00000 2.12944 A47 1.92669 -0.00000 -0.00000 -0.00002 -0.00002 1.92666 A48 1.94660 -0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99232 0.00000 -0.00000 0.00000 0.00000 1.99233 A50 2.19524 0.00000 0.00000 0.00000 0.00001 2.19525 A51 2.09551 -0.00000 -0.00000 -0.00001 -0.00001 2.09551 A52 1.93176 0.00000 0.00000 0.00001 0.00001 1.93177 A53 2.10240 -0.00000 -0.00000 -0.00001 -0.00001 2.10239 A54 2.24897 -0.00000 0.00000 0.00000 0.00000 2.24897 A55 1.99705 -0.00000 -0.00000 -0.00001 -0.00001 1.99704 A56 2.07820 -0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20790 0.00000 -0.00000 0.00001 0.00001 2.20791 A58 2.11824 0.00000 -0.00000 0.00001 0.00000 2.11824 A59 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A60 2.07706 -0.00000 0.00000 -0.00000 -0.00000 2.07706 A61 2.10750 0.00000 -0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08859 0.00000 -0.00000 0.00000 0.00000 2.08859 A65 2.09908 0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A67 2.09703 -0.00000 0.00000 -0.00000 -0.00000 2.09703 A68 2.09244 0.00000 -0.00000 0.00000 0.00000 2.09244 A69 2.09371 0.00000 -0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 -0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10769 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14154 0.00000 0.00000 0.00001 0.00001 3.14156 A77 3.14141 0.00000 -0.00000 0.00004 0.00004 3.14145 D1 0.00674 -0.00000 0.00001 -0.00009 -0.00007 0.00667 D2 3.13245 -0.00000 0.00001 -0.00003 -0.00003 3.13242 D3 -0.00777 0.00000 -0.00001 0.00008 0.00007 -0.00769 D4 3.12287 0.00000 -0.00000 0.00003 0.00003 3.12289 D5 -0.84926 -0.00000 0.00001 -0.00001 0.00000 -0.84926 D6 1.68041 -0.00000 0.00001 -0.00003 -0.00002 1.68039 D7 2.90258 -0.00000 0.00001 -0.00001 0.00000 2.90258 D8 -0.00794 -0.00000 0.00000 -0.00004 -0.00004 -0.00798 D9 3.13447 -0.00000 0.00000 -0.00002 -0.00002 3.13445 D10 0.00700 0.00000 -0.00001 0.00008 0.00007 0.00707 D11 -3.13237 0.00000 -0.00000 0.00001 0.00001 -3.13236 D12 -0.00077 0.00000 -0.00000 0.00006 0.00006 -0.00071 D13 3.11796 0.00000 -0.00000 0.00005 0.00004 3.11801 D14 0.00551 -0.00000 0.00000 -0.00001 -0.00001 0.00550 D15 -3.13688 -0.00000 0.00000 -0.00003 -0.00003 -3.13691 D16 -0.00417 -0.00000 0.00001 -0.00010 -0.00009 -0.00426 D17 3.13530 -0.00000 0.00000 -0.00003 -0.00002 3.13528 D18 -3.11974 -0.00000 0.00001 -0.00007 -0.00007 -3.11981 D19 0.01973 -0.00000 0.00000 -0.00001 -0.00000 0.01972 D20 -0.84170 0.00000 -0.00002 0.00002 0.00001 -0.84169 D21 -2.99537 0.00000 -0.00002 0.00003 0.00001 -2.99535 D22 1.21488 0.00000 -0.00002 0.00003 0.00001 1.21489 D23 2.27155 -0.00000 -0.00002 0.00000 -0.00002 2.27154 D24 0.11788 0.00000 -0.00002 0.00001 -0.00001 0.11787 D25 -1.95506 0.00000 -0.00002 0.00001 -0.00001 -1.95507 D26 -0.00370 0.00000 -0.00001 0.00006 0.00005 -0.00365 D27 -3.13041 0.00000 -0.00000 0.00001 0.00001 -3.13040 D28 -0.00255 0.00000 -0.00000 0.00001 0.00000 -0.00254 D29 -3.13482 -0.00000 0.00000 -0.00001 -0.00001 -3.13482 D30 1.17676 -0.00000 -0.00000 -0.00002 -0.00003 1.17673 D31 -1.31009 -0.00000 -0.00000 -0.00001 -0.00001 -1.31010 D32 -2.61580 -0.00000 -0.00001 -0.00002 -0.00003 -2.61584 D33 -2.99543 -0.00000 0.00000 -0.00003 -0.00003 -2.99545 D34 0.80091 -0.00000 0.00000 -0.00001 -0.00001 0.80090 D35 -0.50480 -0.00000 -0.00000 -0.00003 -0.00003 -0.50483 D36 -0.89808 -0.00000 -0.00000 -0.00003 -0.00003 -0.89811 D37 2.89825 0.00000 0.00000 -0.00001 -0.00001 2.89824 D38 1.59254 -0.00000 -0.00000 -0.00003 -0.00003 1.59251 D39 -0.03304 0.00000 0.00000 0.00001 0.00001 -0.03303 D40 -2.58377 -0.00000 -0.00001 -0.00003 -0.00004 -2.58381 D41 2.44367 -0.00000 0.00000 -0.00001 -0.00001 2.44366 D42 -0.10706 -0.00000 -0.00002 -0.00005 -0.00006 -0.10712 D43 0.08074 -0.00000 -0.00000 -0.00001 -0.00002 0.08073 D44 2.67709 0.00000 0.00000 0.00003 0.00003 2.67712 D45 -2.39862 0.00000 0.00000 -0.00001 -0.00001 -2.39864 D46 0.19772 0.00000 0.00001 0.00003 0.00003 0.19775 D47 -2.87877 0.00000 -0.00001 -0.00002 -0.00004 -2.87881 D48 0.27924 0.00000 -0.00002 -0.00003 -0.00004 0.27919 D49 -0.25762 0.00000 0.00000 0.00000 0.00001 -0.25761 D50 2.90039 0.00000 -0.00000 0.00000 0.00000 2.90039 D51 2.30485 -0.00000 -0.00001 -0.00003 -0.00004 2.30481 D52 -0.82033 -0.00000 -0.00002 -0.00003 -0.00005 -0.82038 D53 0.02712 -0.00000 0.00001 0.00002 0.00003 0.02714 D54 3.06908 -0.00000 0.00002 0.00003 0.00004 3.06913 D55 -2.54452 -0.00000 -0.00001 -0.00002 -0.00002 -2.54455 D56 0.49745 -0.00000 -0.00000 -0.00001 -0.00001 0.49744 D57 1.18262 0.00000 0.00000 0.00001 0.00001 1.18263 D58 -2.05860 0.00000 0.00001 0.00002 0.00003 -2.05857 D59 -0.23422 -0.00000 0.00001 0.00000 0.00001 -0.23421 D60 -2.57217 0.00000 0.00001 0.00002 0.00003 -2.57214 D61 2.28115 -0.00000 -0.00001 -0.00002 -0.00003 2.28111 D62 -0.05681 -0.00000 -0.00001 -0.00001 -0.00001 -0.05682 D63 3.12938 0.00000 0.00000 0.00002 0.00002 3.12940 D64 -0.20668 0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02881 0.00000 0.00000 0.00002 0.00002 -0.02878 D66 2.91832 0.00000 0.00000 0.00001 0.00001 2.91833 D67 -2.84723 -0.00000 -0.00000 -0.00002 -0.00002 -2.84725 D68 0.46483 0.00000 -0.00000 -0.00001 -0.00001 0.46482 D69 0.48524 0.00000 -0.00000 -0.00000 -0.00000 0.48524 D70 -2.48589 0.00000 -0.00000 0.00000 0.00000 -2.48588 D71 -0.25181 -0.00000 -0.00000 -0.00000 -0.00000 -0.25181 D72 2.70800 -0.00000 0.00000 -0.00001 -0.00001 2.70799 D73 2.79019 0.00000 0.00001 0.00002 0.00003 2.79022 D74 -0.24874 0.00000 0.00000 0.00001 0.00001 -0.24873 D75 -0.05461 -0.00000 -0.00001 -0.00004 -0.00005 -0.05466 D76 3.07024 0.00000 -0.00002 0.00001 -0.00000 3.07024 D77 1.28122 -0.00000 -0.00001 -0.00005 -0.00007 1.28115 D78 -1.87712 0.00000 -0.00002 0.00000 -0.00002 -1.87714 D79 -2.67199 -0.00000 -0.00002 -0.00008 -0.00009 -2.67208 D80 0.45286 0.00000 -0.00002 -0.00002 -0.00005 0.45281 D81 0.00758 -0.00000 0.00001 -0.00007 -0.00006 0.00752 D82 3.13903 -0.00000 0.00001 -0.00005 -0.00005 3.13898 D83 -3.12188 -0.00000 0.00000 -0.00001 -0.00001 -3.12189 D84 0.00957 0.00000 -0.00000 0.00001 0.00000 0.00957 D85 -2.95236 0.00000 -0.00001 -0.00001 -0.00002 -2.95238 D86 0.18981 0.00000 -0.00001 -0.00002 -0.00003 0.18978 D87 0.19980 -0.00000 -0.00000 -0.00003 -0.00004 0.19976 D88 -2.94122 -0.00000 -0.00000 -0.00003 -0.00004 -2.94126 D89 -3.13206 -0.00000 -0.00000 -0.00000 -0.00001 -3.13207 D90 0.02181 -0.00000 -0.00000 -0.00000 -0.00001 0.02180 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12035 0.00000 -0.00000 -0.00000 -0.00000 -3.12036 D93 3.13405 0.00000 0.00000 0.00000 0.00001 3.13406 D94 -0.00637 0.00000 0.00000 0.00001 0.00001 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13578 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12470 -0.00000 0.00000 0.00000 0.00000 3.12470 D100 -0.01067 -0.00000 0.00000 0.00000 0.00000 -0.01067 D101 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00438 -0.00000 0.00000 0.00000 0.00000 -0.00438 D105 0.00335 0.00000 -0.00000 0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00150 -0.00000 -0.00000 -0.00000 -0.00000 0.00150 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.000073D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721904 5.243731 7.310649 2 9 0 -1.084168 8.017660 3.886792 3 9 0 3.938071 9.708380 4.055816 4 8 0 3.114047 5.633793 4.849417 5 1 0 3.284114 5.418542 3.910685 6 7 0 5.212957 7.482130 0.928284 7 7 0 4.354741 6.046460 2.436313 8 7 0 4.959632 7.083804 3.063243 9 7 0 2.065446 7.505620 8.473191 10 7 0 -0.534534 9.408708 15.376924 11 6 0 4.530729 6.334432 1.159204 12 6 0 5.460221 7.926935 2.149553 13 6 0 4.959985 7.156792 4.514351 14 6 0 3.561073 6.918512 5.052932 15 6 0 2.448803 8.030844 4.953258 16 6 0 1.090589 7.559736 4.614099 17 6 0 0.150228 8.435846 4.211245 18 6 0 0.392300 9.854650 4.357446 19 6 0 1.681826 10.263557 4.334213 20 6 0 2.691253 9.395259 4.469516 21 6 0 3.116276 7.540152 6.305737 22 6 0 2.335031 6.873583 7.367696 23 6 0 1.062664 5.467355 8.877214 24 6 0 1.343746 6.721195 9.345016 25 6 0 0.941877 7.282059 10.649738 26 6 0 0.408378 6.470551 11.658937 27 6 0 0.024887 7.012384 12.875053 28 6 0 0.177298 8.385433 13.100709 29 6 0 0.715812 9.205989 12.103558 30 6 0 1.093702 8.652921 10.890137 31 6 0 -0.216303 8.951358 14.359575 32 1 0 4.154020 5.693184 0.375752 33 1 0 5.983847 8.833251 2.413828 34 1 0 0.855398 6.507679 4.707301 35 1 0 -0.445226 10.491200 4.637956 36 1 0 3.761163 8.312953 6.711200 37 1 0 0.503727 4.675690 9.354139 38 1 0 0.298730 5.402830 11.505330 39 1 0 -0.385896 6.376868 13.651115 40 1 0 0.834493 10.268886 12.280549 41 1 0 1.511126 9.282147 10.113352 42 1 0 5.357515 8.124290 4.806889 43 1 0 5.603519 6.368647 4.913085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224128 0.000000 3 F 5.953017 5.301885 0.000000 4 O 2.854448 4.922853 4.232148 0.000000 5 H 3.745773 5.083097 4.341824 0.977995 0.000000 6 N 7.611338 6.978062 4.045118 4.816332 4.107742 7 N 5.597799 5.964163 4.025675 2.744574 1.927250 8 N 5.648823 6.170724 2.986166 2.949429 2.509704 9 N 2.566255 5.587244 5.279401 4.211299 5.163091 10 N 9.354322 11.587072 12.176267 11.763950 12.727063 11 C 6.849773 6.465296 4.486104 4.014418 3.156509 12 C 6.914586 6.771650 3.020650 4.248799 3.758864 13 C 4.686603 6.137321 2.786604 2.416461 2.488869 14 C 3.359273 4.913885 2.986592 1.375410 1.905609 15 C 3.722052 3.690448 2.416081 2.489817 2.934081 16 C 3.610238 2.338426 3.610610 2.803394 3.145006 17 C 4.718694 1.343087 3.998907 4.128316 4.360701 18 C 5.634699 2.403332 3.561582 5.046343 5.314249 19 C 5.836045 3.590955 2.340164 4.873542 5.120633 20 C 5.123169 4.060929 1.350461 3.804170 4.059318 21 C 2.868391 4.870630 3.230899 2.398974 3.204009 22 C 1.742296 5.011639 4.644821 2.913018 3.868958 23 C 1.714273 6.001438 7.035633 4.523165 5.440922 24 C 2.542548 6.112920 6.605258 4.952455 5.915563 25 C 3.989077 7.098127 7.638326 6.409277 7.373846 26 C 4.705108 8.063961 8.986084 7.374982 8.331386 27 C 6.080345 9.112048 10.018001 8.709435 9.670719 28 C 6.766158 9.307138 9.884517 9.180405 10.144520 29 C 6.299499 8.495134 8.683404 8.434138 9.384248 30 C 4.982966 7.361625 7.477458 7.048917 7.998242 31 C 8.196982 10.550079 11.135500 10.608514 11.572080 32 H 7.362744 6.720804 5.450808 4.593338 3.650742 33 H 7.418063 7.265786 2.765353 4.940078 4.603192 34 H 3.020896 2.591369 4.491302 2.425978 2.778396 35 H 6.275003 2.662873 4.490544 6.025574 6.337883 36 H 3.733368 5.616201 3.004926 3.326092 4.055623 37 H 2.445911 6.601671 8.074336 5.293794 6.157400 38 H 4.432391 8.172629 9.342260 7.230528 8.160355 39 H 6.777044 9.925814 11.039267 9.501139 10.452911 40 H 7.123173 8.899687 8.808666 9.049982 9.979034 41 H 4.920201 6.863274 6.539531 6.602185 7.519575 42 H 5.271062 6.507935 2.255720 3.352243 3.524663 43 H 4.699008 6.964027 3.829157 2.596446 2.699471 6 7 8 9 10 6 N 0.000000 7 N 2.252074 0.000000 8 N 2.186524 1.354628 0.000000 9 N 8.175145 6.619208 6.149941 0.000000 10 N 15.668712 14.236191 13.682754 7.618607 0.000000 11 C 1.354980 1.320949 2.090665 7.806645 15.402974 12 C 1.323060 2.200114 1.340258 7.189603 14.597811 13 C 3.609670 2.432570 1.452942 4.916549 12.379675 14 C 4.478740 2.870031 2.437653 3.778857 11.382437 15 C 4.913456 3.728994 3.282272 3.579490 10.929392 16 C 5.530387 4.205644 4.195374 3.980686 11.040748 17 C 6.108898 5.151454 5.126041 4.764196 11.228880 18 C 6.373911 5.821856 5.496642 5.025606 11.067375 19 C 5.639643 5.341387 4.740276 4.988438 11.295330 20 C 4.749671 4.256238 3.530718 4.471217 11.374420 21 C 5.772040 4.328666 3.757657 2.409002 9.955217 22 C 7.079465 5.392764 5.045893 1.301639 8.877443 23 C 9.190742 7.256606 7.183420 2.307235 7.767338 24 C 9.294686 7.566474 7.257188 1.377045 6.865463 25 C 10.620208 8.979682 8.587000 2.459623 5.389686 26 C 11.800600 10.040439 9.745559 3.737140 4.831696 27 C 13.033113 11.342307 10.983097 4.876839 3.509228 28 C 13.203853 11.689788 11.194448 5.074751 2.595179 29 C 12.168926 10.801854 10.209847 4.229933 3.509898 30 C 10.843317 9.428423 8.869488 2.846439 4.832558 31 C 14.561424 13.095688 12.565237 6.476578 1.159930 32 H 2.151039 2.100240 3.131365 8.556611 16.150010 33 H 2.150961 3.228110 2.128690 7.337053 14.521099 34 H 5.849688 4.197084 4.458653 4.079464 11.144000 35 H 7.404810 6.902364 6.580468 5.470483 10.793757 36 H 6.019974 4.874831 4.031715 2.575239 9.733882 37 H 10.052263 8.035274 8.076476 3.350155 7.730031 38 H 11.846815 9.955528 9.788693 4.091074 5.632995 39 H 13.944145 12.180089 11.881812 5.839012 3.491786 40 H 12.482422 11.275194 10.588685 4.862804 3.493090 41 H 10.065241 8.802996 8.150395 2.480614 5.648534 42 H 3.934062 3.307955 2.069112 4.966109 12.169289 43 H 4.155842 2.792427 2.085175 5.146360 12.506381 11 12 13 14 15 11 C 0.000000 12 C 2.093039 0.000000 13 C 3.481027 2.536854 0.000000 14 C 4.054935 3.612934 1.517828 0.000000 15 C 4.648341 4.115847 2.694929 1.576187 0.000000 16 C 5.027150 5.030160 3.891599 2.589794 1.477063 17 C 5.737568 5.718880 4.986143 3.826827 2.449093 18 C 6.304544 5.854460 5.307241 4.375584 2.812555 19 C 5.799565 4.950638 4.520041 3.903519 2.440590 20 C 4.869342 3.899408 3.187458 2.689097 1.467793 21 C 5.471859 4.787228 2.599095 1.467583 1.586033 22 C 6.607356 6.172956 3.887438 2.619796 2.679871 23 C 8.505702 8.405324 6.089161 4.793019 4.887769 24 C 8.792835 8.376984 6.049979 4.835023 4.714220 25 C 10.190588 9.648028 7.335111 6.190039 5.939814 26 C 11.280810 10.866027 8.499009 7.333447 7.180806 27 C 12.570734 12.058840 9.709654 8.584812 8.346704 28 C 12.874723 12.167469 9.905008 8.852598 8.465602 29 C 11.940616 11.100794 8.933548 7.939735 7.450571 30 C 10.577316 9.797518 7.605077 6.570316 6.121259 31 C 14.269983 13.503963 11.266892 10.247665 9.819823 32 H 1.080235 3.137224 4.463153 4.871246 5.415348 33 H 3.151146 1.079552 2.875936 4.062134 4.425958 34 H 5.111464 5.455342 4.160074 2.758427 2.217987 35 H 7.358027 6.902312 6.352154 5.383933 3.811583 36 H 5.944025 4.883076 2.756815 2.175857 2.211840 37 H 9.280362 9.329710 7.031191 5.733933 5.865845 38 H 11.216952 10.979192 8.583558 7.387395 7.379629 39 H 13.424710 12.994834 10.614480 9.476322 9.296444 40 H 12.362297 11.380649 9.328378 8.420077 7.829688 41 H 9.898676 8.991887 6.910902 5.949529 5.391805 42 H 4.146417 2.666633 1.086122 2.177531 2.913891 43 H 3.904314 3.175832 1.092839 2.119786 3.566055 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412490 1.446713 0.000000 19 C 2.781824 2.387769 1.353005 0.000000 20 C 2.439708 2.728367 2.347080 1.338354 0.000000 21 C 2.639210 3.739868 4.070969 3.655338 2.644576 22 C 3.098667 4.144541 4.660749 4.595718 3.858134 23 C 4.748999 5.604976 6.334513 6.635193 6.124422 24 C 4.811321 5.542573 5.966544 6.145793 5.721617 25 C 6.043853 6.588788 6.820059 7.023013 6.761737 26 C 7.161108 7.706954 8.047618 8.346265 8.090316 27 C 8.347375 8.780862 8.986830 9.287708 9.134586 28 C 8.575454 8.889648 8.868454 9.090786 9.046392 29 C 7.677409 7.949945 7.779954 7.900276 7.887763 30 C 6.370535 6.748694 6.679235 6.776443 6.657899 31 C 9.930704 10.168024 10.061259 10.287499 10.318150 32 H 5.552677 6.185755 6.879116 6.532188 5.709987 33 H 5.514255 6.117169 6.007188 4.923520 3.922102 34 H 1.082047 2.112147 3.396921 3.863781 3.430019 35 H 3.309498 2.182000 1.088729 2.160655 3.326704 36 H 3.478093 4.393602 4.389332 3.711950 2.709473 37 H 5.579436 6.380682 7.197291 7.603409 7.135766 38 H 7.264182 7.900944 8.421384 8.772944 8.436015 39 H 9.232921 9.676671 9.953534 10.304683 10.143042 40 H 8.135080 8.303127 7.946238 7.991386 8.076077 41 H 5.778004 6.115810 5.891518 5.864362 5.767008 42 H 4.308427 5.250495 5.277263 4.279086 2.972900 43 H 4.677031 5.874034 6.294264 5.557436 4.223556 21 22 23 24 25 21 C 0.000000 22 C 1.477300 0.000000 23 C 3.889255 2.423848 0.000000 24 C 3.612446 2.217129 1.367465 0.000000 25 C 4.864665 3.588806 2.539603 1.475929 0.000000 26 C 6.093726 4.721140 3.028609 2.508379 1.400588 27 C 7.279501 5.973861 4.409854 3.779596 2.421905 28 C 7.451424 6.309432 5.209315 4.270307 2.794508 29 C 6.492455 5.521809 4.950454 3.765377 2.422025 30 C 5.132814 4.136972 3.768376 2.486260 1.400038 31 C 8.829603 7.727407 6.620447 5.705540 4.229756 32 H 6.297058 7.320475 9.048886 9.455271 10.881047 33 H 5.004201 6.457164 8.793330 8.604225 9.780485 34 H 2.955092 3.066089 4.302721 4.668241 5.993305 35 H 4.916755 5.316809 6.744187 6.290451 6.954435 36 H 1.085127 2.129936 4.480060 3.913385 4.952090 37 H 4.931866 3.482867 1.080093 2.211290 2.943418 38 H 6.288281 4.840418 2.737654 2.738084 2.162678 39 H 8.220280 6.865240 5.071062 4.653247 3.404499 40 H 6.953481 6.157582 5.889776 4.632797 3.404734 41 H 4.484304 3.744146 4.035071 2.678962 2.147582 42 H 2.758789 4.154204 6.486339 6.218811 7.371980 43 H 3.081928 4.118627 6.094752 6.157269 7.448115 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408086 1.399791 0.000000 29 C 2.788338 2.425796 1.399149 0.000000 30 C 2.413185 2.788121 2.407898 1.386029 0.000000 31 C 3.719957 2.453895 1.435248 2.454239 3.720508 32 H 11.914042 13.229610 13.600995 12.716231 11.343628 33 H 11.051708 12.176289 12.170701 11.035489 9.787434 34 H 6.966092 8.225366 8.627576 7.874324 6.548765 35 H 8.135627 8.953934 8.742995 7.663876 6.696069 36 H 6.254255 7.324229 7.326333 6.256933 4.969350 37 H 2.922791 4.252795 5.282569 5.303574 4.304153 38 H 1.084272 2.131149 3.384657 3.872448 3.401990 39 H 2.146724 1.083926 2.157422 3.407729 3.872031 40 H 3.872380 3.407889 2.156841 1.084049 2.147505 41 H 3.392633 3.871399 3.392270 2.144586 1.083312 42 H 8.612744 9.734913 9.782141 8.715323 7.447513 43 H 8.515068 9.743124 10.027386 9.145660 7.828250 31 32 33 34 35 31 C 0.000000 32 H 15.008756 0.000000 33 H 13.459446 4.166778 0.000000 34 H 10.014315 5.505146 6.080238 0.000000 35 H 9.845476 7.895595 7.002037 4.191046 0.000000 36 H 8.644388 6.866981 4.866050 3.964606 5.170765 37 H 6.622248 9.745326 9.771640 5.007291 7.547387 38 H 4.583015 11.781981 11.258053 6.909686 8.579382 39 H 2.675571 14.046833 13.148539 9.030489 9.907991 40 H 2.676267 13.178790 11.221813 8.455838 7.752182 41 H 4.596069 10.709174 8.915683 6.111713 5.938778 42 H 11.090775 5.195542 2.573259 4.784601 6.269179 43 H 11.391966 4.810893 3.530610 4.754611 7.325193 36 37 38 39 40 36 H 0.000000 37 H 5.552089 0.000000 38 H 6.590974 2.279995 0.000000 39 H 8.313179 4.706319 2.453947 0.000000 40 H 6.588530 6.321165 4.956462 4.302977 0.000000 41 H 4.192450 4.776056 4.296116 4.955312 2.475526 42 H 2.492054 7.491967 8.824214 10.689274 8.995144 43 H 3.226114 6.971150 8.516530 10.593692 9.603905 41 42 43 41 H 0.000000 42 H 6.655365 0.000000 43 H 7.230417 1.775972 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257218 0.0643496 0.0619503 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7274271514 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6932834323 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000089 0.000048 -0.000028 Rot= 1.000000 -0.000001 -0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2279. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1701 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3229 3103. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405521 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 0.000001040 -0.000000244 -0.000001425 2 9 -0.000001041 -0.000002617 -0.000000312 3 9 -0.000002601 0.000001343 0.000000803 4 8 0.000000799 -0.000000905 0.000003926 5 1 0.000001393 0.000000861 -0.000002951 6 7 -0.000004897 0.000002549 0.000000423 7 7 0.000003887 0.000001421 -0.000000847 8 7 -0.000004076 0.000003983 0.000000410 9 7 -0.000000697 -0.000002044 0.000000328 10 7 -0.000000708 -0.000003040 -0.000002007 11 6 0.000001493 0.000000932 -0.000001031 12 6 0.000006425 -0.000002124 0.000003377 13 6 -0.000002211 0.000000018 0.000000484 14 6 0.000002795 0.000007508 -0.000002968 15 6 -0.000001893 -0.000003901 0.000000338 16 6 -0.000000063 -0.000000813 0.000000123 17 6 0.000001015 0.000001893 0.000000451 18 6 -0.000000463 -0.000004168 0.000000056 19 6 -0.000002428 -0.000000723 -0.000000324 20 6 0.000001141 0.000004780 -0.000000426 21 6 -0.000003238 -0.000002561 0.000003479 22 6 0.000001769 0.000000022 0.000000258 23 6 0.000002698 0.000001025 -0.000000429 24 6 0.000000351 0.000001062 -0.000000230 25 6 0.000000375 0.000000131 0.000000276 26 6 0.000001179 0.000000969 -0.000001052 27 6 0.000001098 0.000001090 -0.000001035 28 6 -0.000000631 -0.000002557 -0.000000639 29 6 -0.000001983 -0.000003323 0.000001483 30 6 -0.000000648 -0.000003522 -0.000000966 31 6 -0.000001658 0.000000527 0.000003886 32 1 0.000001112 0.000001462 -0.000001256 33 1 -0.000000839 0.000003695 -0.000000738 34 1 0.000000065 -0.000001021 -0.000000200 35 1 -0.000001275 -0.000000300 0.000000223 36 1 -0.000000066 0.000002466 -0.000000759 37 1 0.000001435 -0.000001960 -0.000000032 38 1 0.000001161 -0.000002422 -0.000000490 39 1 0.000000292 -0.000001787 0.000000656 40 1 -0.000001672 -0.000000591 0.000000486 41 1 -0.000000610 -0.000000431 -0.000000738 42 1 -0.000000396 0.000002454 -0.000000056 43 1 0.000002572 0.000000863 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007508 RMS 0.000002029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003434 RMS 0.000000878 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= -1.88D-09 DEPred=-2.00D-09 R= 9.40D-01 Trust test= 9.40D-01 RLast= 3.31D-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 0 1 ITU= 0 Eigenvalues --- 0.00160 0.00232 0.00841 0.01072 0.01087 Eigenvalues --- 0.01234 0.01458 0.01474 0.01574 0.01788 Eigenvalues --- 0.01824 0.01879 0.01918 0.02055 0.02091 Eigenvalues --- 0.02100 0.02146 0.02153 0.02160 0.02186 Eigenvalues --- 0.02188 0.02212 0.02217 0.02218 0.02360 Eigenvalues --- 0.02384 0.02397 0.02466 0.02521 0.02607 Eigenvalues --- 0.02810 0.02933 0.03584 0.04417 0.04714 Eigenvalues --- 0.05271 0.05760 0.05838 0.06499 0.06650 Eigenvalues --- 0.07717 0.07885 0.09230 0.09857 0.12139 Eigenvalues --- 0.12930 0.15388 0.15876 0.15950 0.15985 Eigenvalues --- 0.16000 0.16002 0.16011 0.16055 0.16117 Eigenvalues --- 0.16410 0.17324 0.17719 0.20408 0.20837 Eigenvalues --- 0.22003 0.22499 0.22833 0.22915 0.23593 Eigenvalues --- 0.23809 0.24001 0.24288 0.24509 0.24903 Eigenvalues --- 0.24990 0.25005 0.25618 0.25893 0.26727 Eigenvalues --- 0.28790 0.30070 0.30480 0.31203 0.32279 Eigenvalues --- 0.33131 0.33560 0.34483 0.34643 0.34991 Eigenvalues --- 0.35095 0.35117 0.35254 0.35358 0.35402 Eigenvalues --- 0.35432 0.35445 0.35589 0.35723 0.35810 Eigenvalues --- 0.35950 0.35979 0.37433 0.39894 0.41065 Eigenvalues --- 0.41986 0.42551 0.43827 0.45827 0.46565 Eigenvalues --- 0.46694 0.47804 0.48083 0.48996 0.49388 Eigenvalues --- 0.50028 0.50819 0.51189 0.52437 0.53498 Eigenvalues --- 0.54620 0.56223 0.56722 0.57840 0.60307 Eigenvalues --- 0.64265 0.70218 1.28693 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-6.34346727D-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= 1.60309500D-03 Quartic linear search produced a step of -0.07644. Iteration 1 RMS(Cart)= 0.00003085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 -0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84814 0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59915 0.00000 -0.00000 0.00001 0.00000 2.59915 R7 2.56054 -0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 0.00000 -0.00000 0.00000 0.00000 2.50022 R9 2.55988 0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60224 -0.00000 0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 -0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86828 -0.00000 0.00000 -0.00000 -0.00000 2.86828 R19 2.05247 0.00000 -0.00000 0.00000 0.00000 2.05247 R20 2.06517 0.00000 -0.00000 0.00000 0.00000 2.06517 R21 2.97856 0.00000 0.00000 -0.00001 -0.00001 2.97855 R22 2.77333 0.00000 -0.00000 0.00000 0.00000 2.77333 R23 2.79124 0.00000 0.00000 -0.00000 0.00000 2.79124 R24 2.77373 0.00000 0.00000 0.00001 0.00001 2.77373 R25 2.99717 -0.00000 -0.00000 0.00001 0.00001 2.99718 R26 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 -0.00000 0.00000 0.00000 2.04477 R28 2.73389 -0.00000 0.00000 -0.00000 -0.00000 2.73389 R29 2.55681 -0.00000 -0.00000 0.00000 -0.00000 2.55681 R30 2.05740 0.00000 -0.00000 0.00000 0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 0.00000 0.00000 2.52912 R32 2.79169 -0.00000 0.00000 -0.00001 -0.00001 2.79169 R33 2.05059 0.00000 -0.00000 0.00000 0.00000 2.05059 R34 2.58413 0.00000 -0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 -0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 0.00000 0.00000 2.78910 R37 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 -0.00000 0.00000 0.00000 2.61820 R40 2.04898 0.00000 -0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64401 -0.00000 0.00000 -0.00000 -0.00000 2.64401 R44 2.71223 0.00000 -0.00000 0.00000 0.00000 2.71223 R45 2.61921 0.00000 -0.00000 0.00000 0.00000 2.61922 R46 2.04855 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 -0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86616 -0.00000 -0.00000 -0.00001 -0.00001 1.86616 A3 1.79420 0.00000 0.00000 -0.00000 0.00000 1.79420 A4 1.79365 0.00000 -0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A7 2.27729 -0.00000 -0.00000 -0.00000 -0.00000 2.27729 A8 1.94943 0.00000 -0.00000 0.00000 0.00000 1.94943 A9 2.00039 -0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15891 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 -0.00000 0.00001 0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 0.00000 -0.00000 1.92621 A13 2.21287 -0.00000 0.00000 -0.00001 -0.00000 2.21287 A14 2.14410 0.00000 0.00000 0.00000 0.00001 2.14410 A15 1.92440 0.00000 0.00000 0.00000 0.00000 1.92440 A16 1.89003 -0.00000 -0.00000 -0.00000 -0.00000 1.89003 A17 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96233 -0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87554 0.00000 -0.00000 0.00001 0.00001 1.87554 A20 1.90564 0.00000 -0.00000 0.00000 0.00000 1.90564 A21 1.97543 -0.00000 0.00000 -0.00001 -0.00001 1.97542 A22 2.00476 -0.00000 0.00000 0.00000 0.00000 2.00476 A23 2.00806 -0.00000 0.00000 -0.00001 -0.00001 2.00805 A24 2.11432 0.00000 0.00000 0.00001 0.00001 2.11433 A25 2.11267 0.00000 -0.00000 0.00000 0.00000 2.11268 A26 2.02453 0.00000 -0.00000 0.00001 0.00001 2.02454 A27 2.16553 -0.00000 -0.00000 0.00000 0.00000 2.16553 A28 1.95271 0.00000 -0.00000 0.00000 0.00000 1.95272 A29 2.07614 -0.00000 -0.00000 0.00000 0.00000 2.07614 A30 2.09338 -0.00000 0.00000 -0.00001 -0.00001 2.09337 A31 2.09810 -0.00000 0.00000 -0.00000 -0.00000 2.09810 A32 2.08311 0.00000 -0.00000 0.00000 0.00000 2.08312 A33 2.10186 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10760 -0.00000 0.00000 -0.00000 -0.00000 2.10760 A35 2.07551 0.00000 -0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04219 0.00000 -0.00000 0.00001 0.00000 2.04220 A38 2.06089 0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16627 -0.00000 0.00000 -0.00001 -0.00001 2.16626 A40 2.11886 0.00000 0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 0.00000 0.00000 -0.00000 -0.00000 2.05895 A42 2.11174 -0.00000 0.00000 0.00000 0.00000 2.11174 A43 2.10810 -0.00000 -0.00000 0.00000 0.00000 2.10810 A44 2.19297 0.00000 -0.00000 0.00001 0.00001 2.19298 A45 2.02697 -0.00000 -0.00000 -0.00000 -0.00000 2.02697 A46 2.12944 -0.00000 -0.00000 0.00000 0.00000 2.12944 A47 1.92666 -0.00000 0.00000 -0.00001 -0.00001 1.92665 A48 1.94660 0.00000 -0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 -0.00000 0.00000 0.00000 1.99233 A50 2.19525 0.00000 -0.00000 0.00000 0.00000 2.19525 A51 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 0.00000 -0.00000 0.00001 0.00000 1.93177 A53 2.10239 -0.00000 0.00000 -0.00001 -0.00001 2.10238 A54 2.24897 -0.00000 -0.00000 0.00000 0.00000 2.24897 A55 1.99704 -0.00000 0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20791 0.00000 -0.00000 0.00001 0.00001 2.20791 A58 2.11824 0.00000 -0.00000 0.00000 0.00000 2.11824 A59 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07706 -0.00000 0.00000 -0.00000 -0.00000 2.07706 A61 2.10750 0.00000 -0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08859 0.00000 -0.00000 0.00000 0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09703 -0.00000 0.00000 -0.00000 -0.00000 2.09703 A68 2.09244 0.00000 -0.00000 0.00000 0.00000 2.09244 A69 2.09371 0.00000 -0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 -0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 0.00000 -0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14156 -0.00000 -0.00000 0.00000 0.00000 3.14156 A77 3.14145 -0.00000 -0.00000 -0.00001 -0.00001 3.14144 D1 0.00667 -0.00000 0.00001 -0.00001 -0.00001 0.00666 D2 3.13242 0.00000 0.00000 0.00001 0.00001 3.13244 D3 -0.00769 0.00000 -0.00001 0.00002 0.00001 -0.00768 D4 3.12289 0.00000 -0.00000 0.00000 0.00000 3.12290 D5 -0.84926 -0.00000 -0.00000 -0.00003 -0.00003 -0.84929 D6 1.68039 0.00000 0.00000 -0.00003 -0.00003 1.68037 D7 2.90258 -0.00000 -0.00000 -0.00002 -0.00002 2.90256 D8 -0.00798 0.00000 0.00000 0.00002 0.00002 -0.00796 D9 3.13445 0.00000 0.00000 0.00001 0.00002 3.13446 D10 0.00707 -0.00000 -0.00001 -0.00003 -0.00004 0.00703 D11 -3.13236 0.00000 -0.00000 0.00001 0.00001 -3.13235 D12 -0.00071 -0.00000 -0.00000 -0.00003 -0.00003 -0.00074 D13 3.11801 -0.00000 -0.00000 0.00000 0.00000 3.11801 D14 0.00550 0.00000 0.00000 0.00001 0.00001 0.00550 D15 -3.13691 0.00000 0.00000 0.00001 0.00001 -3.13690 D16 -0.00426 0.00000 0.00001 0.00004 0.00005 -0.00421 D17 3.13528 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 0.00001 0.00000 0.00001 -3.11980 D19 0.01972 -0.00000 0.00000 -0.00004 -0.00004 0.01968 D20 -0.84169 -0.00000 -0.00000 0.00000 -0.00000 -0.84169 D21 -2.99535 -0.00000 -0.00000 0.00001 0.00001 -2.99535 D22 1.21489 0.00000 -0.00000 0.00001 0.00001 1.21490 D23 2.27154 0.00000 0.00000 0.00004 0.00004 2.27158 D24 0.11787 0.00000 0.00000 0.00005 0.00005 0.11792 D25 -1.95507 0.00000 0.00000 0.00005 0.00005 -1.95502 D26 -0.00365 0.00000 -0.00000 0.00001 0.00000 -0.00365 D27 -3.13040 -0.00000 -0.00000 -0.00002 -0.00002 -3.13041 D28 -0.00254 0.00000 -0.00000 0.00001 0.00001 -0.00254 D29 -3.13482 0.00000 0.00000 0.00001 0.00001 -3.13482 D30 1.17673 0.00000 0.00000 0.00001 0.00001 1.17674 D31 -1.31010 0.00000 0.00000 0.00000 0.00000 -1.31010 D32 -2.61584 -0.00000 0.00000 -0.00001 -0.00001 -2.61584 D33 -2.99545 0.00000 0.00000 -0.00000 0.00000 -2.99545 D34 0.80090 0.00000 0.00000 -0.00000 -0.00000 0.80089 D35 -0.50483 -0.00000 0.00000 -0.00002 -0.00002 -0.50485 D36 -0.89811 0.00000 0.00000 0.00000 0.00001 -0.89810 D37 2.89824 0.00000 0.00000 0.00000 0.00000 2.89825 D38 1.59251 -0.00000 0.00000 -0.00001 -0.00001 1.59250 D39 -0.03303 -0.00000 -0.00000 -0.00001 -0.00001 -0.03304 D40 -2.58381 -0.00000 0.00000 -0.00003 -0.00002 -2.58383 D41 2.44366 -0.00000 0.00000 -0.00001 -0.00000 2.44365 D42 -0.10712 -0.00000 0.00000 -0.00002 -0.00002 -0.10714 D43 0.08073 -0.00000 0.00000 -0.00001 -0.00001 0.08071 D44 2.67712 0.00000 -0.00000 0.00001 0.00001 2.67712 D45 -2.39864 0.00000 0.00000 0.00000 0.00001 -2.39863 D46 0.19775 0.00000 -0.00000 0.00003 0.00003 0.19778 D47 -2.87881 0.00000 0.00000 -0.00001 -0.00001 -2.87882 D48 0.27919 0.00000 0.00000 -0.00002 -0.00001 0.27918 D49 -0.25761 0.00000 -0.00000 0.00000 0.00000 -0.25761 D50 2.90039 0.00000 -0.00000 -0.00000 -0.00000 2.90039 D51 2.30481 -0.00000 0.00000 -0.00002 -0.00001 2.30479 D52 -0.82038 -0.00000 0.00000 -0.00002 -0.00002 -0.82040 D53 0.02714 -0.00000 -0.00000 0.00001 0.00001 0.02715 D54 3.06913 -0.00000 -0.00000 0.00001 0.00000 3.06913 D55 -2.54455 -0.00000 0.00000 -0.00001 -0.00000 -2.54455 D56 0.49744 -0.00000 0.00000 -0.00001 -0.00001 0.49743 D57 1.18263 0.00000 -0.00000 0.00001 0.00001 1.18264 D58 -2.05857 -0.00000 -0.00000 0.00000 0.00000 -2.05857 D59 -0.23421 -0.00000 -0.00000 0.00000 0.00000 -0.23421 D60 -2.57214 -0.00000 -0.00000 0.00001 0.00001 -2.57214 D61 2.28111 -0.00000 0.00000 -0.00001 -0.00001 2.28110 D62 -0.05682 -0.00000 0.00000 -0.00001 -0.00001 -0.05683 D63 3.12940 -0.00000 -0.00000 0.00000 -0.00000 3.12940 D64 -0.20668 0.00000 -0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 0.00001 0.00001 2.91833 D67 -2.84725 0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46482 0.00000 0.00000 0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 -0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25181 -0.00000 0.00000 -0.00001 -0.00001 -0.25182 D72 2.70799 0.00000 0.00000 -0.00001 -0.00001 2.70798 D73 2.79022 0.00000 -0.00000 0.00001 0.00001 2.79023 D74 -0.24873 0.00000 -0.00000 0.00002 0.00001 -0.24872 D75 -0.05466 -0.00000 0.00000 -0.00002 -0.00002 -0.05467 D76 3.07024 0.00000 0.00000 0.00001 0.00001 3.07024 D77 1.28115 -0.00000 0.00001 -0.00003 -0.00002 1.28113 D78 -1.87714 0.00000 0.00000 -0.00000 0.00000 -1.87714 D79 -2.67208 -0.00000 0.00001 -0.00004 -0.00003 -2.67212 D80 0.45281 -0.00000 0.00000 -0.00002 -0.00001 0.45280 D81 0.00752 -0.00000 0.00000 -0.00002 -0.00001 0.00751 D82 3.13898 -0.00000 0.00000 -0.00002 -0.00001 3.13897 D83 -3.12189 -0.00000 0.00000 -0.00000 -0.00000 -3.12190 D84 0.00957 -0.00000 -0.00000 -0.00000 -0.00000 0.00957 D85 -2.95238 -0.00000 0.00000 -0.00003 -0.00003 -2.95241 D86 0.18978 -0.00000 0.00000 -0.00003 -0.00003 0.18976 D87 0.19976 -0.00000 0.00000 -0.00003 -0.00003 0.19974 D88 -2.94126 -0.00000 0.00000 -0.00003 -0.00003 -2.94129 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13206 D90 0.02180 0.00000 0.00000 -0.00000 -0.00000 0.02180 D91 0.00896 0.00000 0.00000 -0.00000 0.00000 0.00896 D92 -3.12036 -0.00000 0.00000 -0.00000 -0.00000 -3.12036 D93 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12470 0.00000 -0.00000 0.00000 0.00000 3.12470 D100 -0.01067 0.00000 -0.00000 0.00000 0.00000 -0.01067 D101 -0.00140 0.00000 -0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 -0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 -0.00000 0.00000 0.00000 3.13398 D104 -0.00438 0.00000 -0.00000 0.00000 0.00000 -0.00438 D105 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00150 0.00000 0.00000 -0.00000 -0.00000 0.00150 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-5.252232D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721908 5.243716 7.310644 2 9 0 -1.084177 8.017631 3.886821 3 9 0 3.938051 9.708393 4.055845 4 8 0 3.114066 5.633786 4.849416 5 1 0 3.284108 5.418552 3.910674 6 7 0 5.212959 7.482152 0.928278 7 7 0 4.354740 6.046474 2.436297 8 7 0 4.959627 7.083815 3.063234 9 7 0 2.065466 7.505599 8.473196 10 7 0 -0.534555 9.408753 15.376895 11 6 0 4.530727 6.334455 1.159190 12 6 0 5.460248 7.926934 2.149551 13 6 0 4.959985 7.156799 4.514341 14 6 0 3.561078 6.918513 5.052927 15 6 0 2.448799 8.030829 4.953263 16 6 0 1.090587 7.559715 4.614107 17 6 0 0.150217 8.435824 4.211272 18 6 0 0.392281 9.854626 4.357490 19 6 0 1.681802 10.263548 4.334251 20 6 0 2.691238 9.395258 4.469543 21 6 0 3.116283 7.540137 6.305743 22 6 0 2.335049 6.873561 7.367702 23 6 0 1.062676 5.467342 8.877213 24 6 0 1.343758 6.721181 9.345017 25 6 0 0.941883 7.282054 10.649734 26 6 0 0.408343 6.470564 11.658924 27 6 0 0.024846 7.012409 12.875035 28 6 0 0.177294 8.385451 13.100696 29 6 0 0.715849 9.205988 12.103554 30 6 0 1.093744 8.652909 10.890138 31 6 0 -0.216313 8.951389 14.359558 32 1 0 4.154012 5.693219 0.375729 33 1 0 5.983877 8.833248 2.413827 34 1 0 0.855403 6.507654 4.707291 35 1 0 -0.445245 10.491170 4.638016 36 1 0 3.761159 8.312952 6.711199 37 1 0 0.503735 4.675677 9.354135 38 1 0 0.298664 5.402845 11.505315 39 1 0 -0.385970 6.376905 13.651090 40 1 0 0.834558 10.268882 12.280547 41 1 0 1.511201 9.282123 10.113358 42 1 0 5.357507 8.124302 4.806876 43 1 0 5.603532 6.368659 4.913067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224105 0.000000 3 F 5.953011 5.301888 0.000000 4 O 2.854453 4.922860 4.232154 0.000000 5 H 3.745776 5.083079 4.341825 0.977996 0.000000 6 N 7.611349 6.978082 4.045146 4.816340 4.107748 7 N 5.597811 5.964167 4.025694 2.744581 1.927259 8 N 5.648831 6.170727 2.986185 2.949429 2.509705 9 N 2.566257 5.587241 5.279381 4.211297 5.163086 10 N 9.354334 11.587023 12.176213 11.763955 12.727063 11 C 6.849786 6.465307 4.486126 4.014428 3.156517 12 C 6.914603 6.771693 3.020702 4.248808 3.758872 13 C 4.686613 6.137321 2.786610 2.416456 2.488871 14 C 3.359282 4.913884 2.986589 1.375412 1.905607 15 C 3.722045 3.690446 2.416081 2.489815 2.934063 16 C 3.610226 2.338425 3.610612 2.803398 3.144985 17 C 4.718673 1.343087 3.998909 4.128323 4.360684 18 C 5.634671 2.403333 3.561581 5.046345 5.314232 19 C 5.836029 3.590957 2.340164 4.873548 5.120624 20 C 5.123159 4.060933 1.350460 3.804176 4.059313 21 C 2.868389 4.870630 3.230894 2.398971 3.204004 22 C 1.742295 5.011639 4.644812 2.913018 3.868954 23 C 1.714273 6.001413 7.035615 4.523168 5.440924 24 C 2.542553 6.112900 6.605235 4.952459 5.915563 25 C 3.989083 7.098097 7.638293 6.409279 7.373845 26 C 4.705119 8.063908 8.986055 7.374993 8.331394 27 C 6.080356 9.111991 10.017964 8.709445 9.670725 28 C 6.766168 9.307099 9.884473 9.180409 10.144520 29 C 6.299503 8.495115 8.683353 8.434132 9.384237 30 C 4.982967 7.361614 7.477411 7.048909 7.998229 31 C 8.196994 10.550038 11.135452 10.608520 11.572080 32 H 7.362760 6.720809 5.450827 4.593354 3.650755 33 H 7.418082 7.265833 2.765412 4.940088 4.603200 34 H 3.020897 2.591365 4.491306 2.425985 2.778372 35 H 6.274971 2.662879 4.490540 6.025576 6.337867 36 H 3.733375 5.616191 3.004904 3.326093 4.055622 37 H 2.445908 6.601639 8.074319 5.293797 6.157402 38 H 4.432404 8.172564 9.342242 7.230547 8.160373 39 H 6.777058 9.925745 11.039234 9.501154 10.452924 40 H 7.123174 8.899680 8.808606 9.049971 9.979017 41 H 4.920196 6.863285 6.539478 6.602168 7.519552 42 H 5.271073 6.507931 2.255714 3.352239 3.524662 43 H 4.699030 6.964032 3.829162 2.596446 2.699486 6 7 8 9 10 6 N 0.000000 7 N 2.252073 0.000000 8 N 2.186523 1.354627 0.000000 9 N 8.175148 6.619212 6.149940 0.000000 10 N 15.668703 14.236194 13.682750 7.618607 0.000000 11 C 1.354980 1.320949 2.090665 7.806649 15.402972 12 C 1.323060 2.200114 1.340256 7.189615 14.597812 13 C 3.609667 2.432573 1.452942 4.916547 12.379675 14 C 4.478742 2.870036 2.437652 3.778857 11.382435 15 C 4.913464 3.728993 3.282271 3.579489 10.929373 16 C 5.530398 4.205645 4.195374 3.980689 11.040726 17 C 6.108919 5.151460 5.126046 4.764188 11.228831 18 C 6.373936 5.821863 5.496649 5.025585 11.067300 19 C 5.639670 5.341399 4.740287 4.988421 11.295260 20 C 4.749695 4.256252 3.530731 4.471201 11.374369 21 C 5.772048 4.328673 3.757661 2.408996 9.955207 22 C 7.079472 5.392771 5.045895 1.301639 8.877444 23 C 9.190750 7.256616 7.183424 2.307230 7.767351 24 C 9.294691 7.566482 7.257191 1.377043 6.865469 25 C 10.620209 8.979688 8.586999 2.459620 5.389691 26 C 11.800610 10.040455 9.745571 3.737140 4.831700 27 C 13.033118 11.342321 10.983105 4.876838 3.509231 28 C 13.203849 11.689793 11.194446 5.074750 2.595180 29 C 12.168911 10.801848 10.209832 4.229928 3.509899 30 C 10.843304 9.428415 8.869472 2.846431 4.832562 31 C 14.561419 13.095694 12.565235 6.476579 1.159930 32 H 2.151037 2.100243 3.131366 8.556618 16.150011 33 H 2.150960 3.228111 2.128693 7.337067 14.521099 34 H 5.849690 4.197077 4.458648 4.079484 11.144004 35 H 7.404837 6.902372 6.580475 5.470458 10.793662 36 H 6.019977 4.874838 4.031718 2.575233 9.733871 37 H 10.052271 8.035285 8.076481 3.350152 7.730052 38 H 11.846836 9.955556 9.788717 4.091077 5.633000 39 H 13.944157 12.180110 11.881828 5.839013 3.491788 40 H 12.482398 11.275179 10.588660 4.862796 3.493088 41 H 10.065217 8.802977 8.150365 2.480600 5.648538 42 H 3.934053 3.307954 2.069109 4.966107 12.169286 43 H 4.155834 2.792432 2.085173 5.146364 12.506398 11 12 13 14 15 11 C 0.000000 12 C 2.093039 0.000000 13 C 3.481027 2.536849 0.000000 14 C 4.054939 3.612943 1.517826 0.000000 15 C 4.648343 4.115874 2.694928 1.576180 0.000000 16 C 5.027154 5.030191 3.891598 2.589793 1.477063 17 C 5.737580 5.718924 4.986143 3.826825 2.449092 18 C 6.304559 5.854510 5.307240 4.375576 2.812552 19 C 5.799582 4.950691 4.520045 3.903516 2.440593 20 C 4.869360 3.899456 3.187463 2.689094 1.467796 21 C 5.471867 4.787245 2.599097 1.467585 1.586038 22 C 6.607364 6.172970 3.887439 2.619799 2.679874 23 C 8.505713 8.405336 6.089166 4.793023 4.887760 24 C 8.792843 8.376996 6.049983 4.835027 4.714213 25 C 10.190592 9.648037 7.335113 6.190040 5.939802 26 C 11.280824 10.866045 8.499025 7.333456 7.180792 27 C 12.570744 12.058854 9.709668 8.584819 8.346688 28 C 12.874724 12.167474 9.905010 8.852597 8.465587 29 C 11.940607 11.100788 8.933534 7.939723 7.450556 30 C 10.577307 9.797513 7.605061 6.570304 6.121245 31 C 14.269984 13.503967 11.266894 10.247665 9.819808 32 H 1.080235 3.137224 4.463157 4.871252 5.415347 33 H 3.151147 1.079553 2.875934 4.062145 4.425990 34 H 5.111460 5.455363 4.160074 2.758432 2.217989 35 H 7.358043 6.902363 6.352152 5.383926 3.811581 36 H 5.944029 4.883088 2.756820 2.175858 2.211836 37 H 9.280373 9.329723 7.031197 5.733938 5.865833 38 H 11.216976 10.979221 8.583588 7.387415 7.379619 39 H 13.424726 12.994855 10.614502 9.476335 9.296428 40 H 12.362280 11.380634 9.328353 8.420058 7.829671 41 H 9.898657 8.991871 6.910869 5.949505 5.391791 42 H 4.146412 2.666625 1.086123 2.177527 2.913888 43 H 3.904315 3.175811 1.092841 2.119792 3.566058 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446711 0.000000 19 C 2.781828 2.387770 1.353005 0.000000 20 C 2.439713 2.728370 2.347079 1.338354 0.000000 21 C 2.639215 3.739867 4.070963 3.655336 2.644574 22 C 3.098673 4.144539 4.660737 4.595711 3.858128 23 C 4.748987 5.604951 6.334476 6.635165 6.124402 24 C 4.811314 5.542551 5.966507 6.145764 5.721594 25 C 6.043840 6.588757 6.820009 7.022970 6.761704 26 C 7.161086 7.706905 8.047550 8.346212 8.090281 27 C 8.347351 8.780809 8.986755 9.287647 9.134545 28 C 8.575438 8.889607 8.868390 9.090728 9.046349 29 C 7.677399 7.949918 7.779906 7.900226 7.887719 30 C 6.370529 6.748675 6.679196 6.776401 6.657861 31 C 9.930687 10.167981 10.061191 10.287437 10.318104 32 H 5.552678 6.185762 6.879124 6.532199 5.710001 33 H 5.514291 6.117217 6.007245 4.923580 3.922154 34 H 1.082048 2.112146 3.396920 3.863785 3.430025 35 H 3.309498 2.182001 1.088730 2.160651 3.326700 36 H 3.478090 4.393589 4.389310 3.711931 2.709454 37 H 5.579420 6.380652 7.197249 7.603379 7.135745 38 H 7.264157 7.900890 8.421313 8.772893 8.435986 39 H 9.232893 9.676611 9.953452 10.304618 10.143001 40 H 8.135075 8.303109 7.946197 7.991337 8.076031 41 H 5.778007 6.115808 5.891499 5.864331 5.766970 42 H 4.308424 5.250491 5.277257 4.279083 2.972896 43 H 4.677036 5.874039 6.294265 5.557442 4.223562 21 22 23 24 25 21 C 0.000000 22 C 1.477296 0.000000 23 C 3.889247 2.423842 0.000000 24 C 3.612440 2.217128 1.367465 0.000000 25 C 4.864656 3.588804 2.539606 1.475929 0.000000 26 C 6.093724 4.721143 3.028617 2.508381 1.400587 27 C 7.279497 5.973863 4.409864 3.779599 2.421906 28 C 7.451416 6.309433 5.209325 4.270311 2.794512 29 C 6.492439 5.521804 4.950458 3.765376 2.422025 30 C 5.132797 4.136964 3.768377 2.486257 1.400036 31 C 8.829596 7.727410 6.620460 5.705547 4.229762 32 H 6.297067 7.320486 9.048901 9.455282 10.881055 33 H 5.004223 6.457181 8.793345 8.604239 9.780495 34 H 2.955105 3.066109 4.302727 4.668253 5.993313 35 H 4.916746 5.316795 6.744143 6.290406 6.954374 36 H 1.085128 2.129936 4.480059 3.913382 4.952083 37 H 4.931859 3.482862 1.080094 2.211291 2.943425 38 H 6.288286 4.840425 2.737662 2.738087 2.162678 39 H 8.220280 6.865244 5.071073 4.653251 3.404500 40 H 6.953460 6.157575 5.889780 4.632796 3.404734 41 H 4.484277 3.744132 4.035069 2.678956 2.147580 42 H 2.758792 4.154206 6.486343 6.218814 7.371981 43 H 3.081934 4.118633 6.094769 6.157283 7.448128 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788333 2.425790 1.399148 0.000000 30 C 2.413180 2.788118 2.407900 1.386030 0.000000 31 C 3.719961 2.453897 1.435251 2.454241 3.720513 32 H 11.914058 13.229623 13.600999 12.716225 11.343623 33 H 11.051727 12.176304 12.170707 11.035482 9.787429 34 H 6.966092 8.225366 8.627583 7.874337 6.548780 35 H 8.135542 8.953840 8.742915 7.663817 6.696023 36 H 6.254259 7.324228 7.326324 6.256910 4.969326 37 H 2.922802 4.252809 5.282585 5.303585 4.304160 38 H 1.084273 2.131151 3.384658 3.872445 3.401987 39 H 2.146726 1.083926 2.157419 3.407724 3.872029 40 H 3.872376 3.407883 2.156838 1.084049 2.147507 41 H 3.392629 3.871397 3.392273 2.144589 1.083313 42 H 8.612759 9.734925 9.782139 8.715305 7.447494 43 H 8.515102 9.743156 10.027402 9.145654 7.828241 31 32 33 34 35 31 C 0.000000 32 H 15.008760 0.000000 33 H 13.459450 4.166777 0.000000 34 H 10.014323 5.505139 6.080264 0.000000 35 H 9.845390 7.895605 7.002095 4.191048 0.000000 36 H 8.644378 6.866987 4.866065 3.964614 5.170740 37 H 6.622268 9.745342 9.771654 5.007291 7.547337 38 H 4.583019 11.782008 11.258085 6.909681 8.579292 39 H 2.675571 14.046852 13.148561 9.030484 9.907885 40 H 2.676266 13.178777 11.221796 8.455855 7.752135 41 H 4.596074 10.709160 8.915666 6.111735 5.938758 42 H 11.090773 5.195540 2.573253 4.784601 6.269171 43 H 11.391983 4.810900 3.530590 4.754618 7.325193 36 37 38 39 40 36 H 0.000000 37 H 5.552089 0.000000 38 H 6.590990 2.280001 0.000000 39 H 8.313185 4.706333 2.453949 0.000000 40 H 6.588497 6.321177 4.956459 4.302971 0.000000 41 H 4.192409 4.776060 4.296113 4.955310 2.475530 42 H 2.492059 7.491974 8.824245 10.689295 8.995112 43 H 3.226127 6.971170 8.516581 10.593736 9.603886 41 42 43 41 H 0.000000 42 H 6.655326 0.000000 43 H 7.230386 1.775976 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257212 0.0643497 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7274822319 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6933385310 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000042 -0.000032 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2122. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1945 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 123. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 1947 1824. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405521 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 0.000001849 0.000000504 -0.000000030 2 9 -0.000000723 -0.000002029 -0.000000170 3 9 -0.000001923 0.000001428 0.000000544 4 8 0.000000349 0.000000101 0.000001400 5 1 0.000001338 0.000000175 -0.000001540 6 7 -0.000000666 0.000000632 0.000000659 7 7 0.000000988 0.000002241 -0.000000493 8 7 -0.000000076 0.000001874 0.000000432 9 7 -0.000000218 -0.000000865 -0.000000402 10 7 -0.000000689 -0.000002693 -0.000000653 11 6 0.000000915 0.000001517 -0.000001631 12 6 0.000000474 0.000002382 0.000001623 13 6 0.000000360 0.000000523 0.000000829 14 6 0.000002747 0.000004508 -0.000000665 15 6 -0.000002102 -0.000001989 0.000001010 16 6 0.000000569 -0.000001018 -0.000000185 17 6 0.000000321 0.000000605 0.000000065 18 6 -0.000001377 -0.000002324 0.000000121 19 6 -0.000001299 -0.000001000 0.000000387 20 6 -0.000000074 0.000002505 -0.000001315 21 6 -0.000001420 -0.000000372 0.000000928 22 6 0.000001015 0.000000356 -0.000000624 23 6 0.000000597 -0.000000250 0.000000332 24 6 0.000000743 -0.000000611 -0.000000040 25 6 0.000000316 -0.000001022 0.000000225 26 6 0.000000399 -0.000000499 0.000000058 27 6 0.000000776 -0.000001417 -0.000001033 28 6 -0.000000362 -0.000001764 0.000000091 29 6 -0.000001164 -0.000001918 0.000000057 30 6 -0.000000574 -0.000000881 -0.000000012 31 6 -0.000001630 -0.000000232 0.000001078 32 1 0.000001137 0.000001419 -0.000000470 33 1 -0.000000747 0.000002850 -0.000000329 34 1 0.000000367 -0.000000732 0.000000063 35 1 -0.000001588 -0.000000901 0.000000101 36 1 -0.000000281 0.000001508 -0.000000392 37 1 0.000001610 -0.000001487 0.000000006 38 1 0.000001167 -0.000001670 -0.000000233 39 1 0.000000513 -0.000001898 0.000000199 40 1 -0.000001582 -0.000000747 0.000000183 41 1 -0.000000941 -0.000000463 -0.000000046 42 1 -0.000000201 0.000001874 -0.000000018 43 1 0.000001087 0.000001779 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004508 RMS 0.000001190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001764 RMS 0.000000395 Search for a local minimum. Step number 22 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -5.87D-10 DEPred=-5.25D-10 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.71D-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 0 ITU= 1 0 Eigenvalues --- 0.00162 0.00259 0.00755 0.01064 0.01080 Eigenvalues --- 0.01231 0.01460 0.01528 0.01580 0.01787 Eigenvalues --- 0.01842 0.01878 0.01917 0.02052 0.02092 Eigenvalues --- 0.02100 0.02150 0.02155 0.02163 0.02187 Eigenvalues --- 0.02188 0.02213 0.02217 0.02221 0.02349 Eigenvalues --- 0.02395 0.02422 0.02478 0.02523 0.02596 Eigenvalues --- 0.02810 0.02983 0.03660 0.04196 0.05231 Eigenvalues --- 0.05313 0.05755 0.05952 0.06454 0.06690 Eigenvalues --- 0.07776 0.07955 0.09149 0.09907 0.12103 Eigenvalues --- 0.12977 0.15124 0.15789 0.15879 0.15959 Eigenvalues --- 0.15996 0.16000 0.16004 0.16018 0.16102 Eigenvalues --- 0.16501 0.17390 0.17736 0.20356 0.20830 Eigenvalues --- 0.21988 0.22312 0.22793 0.22929 0.23757 Eigenvalues --- 0.23808 0.23992 0.24299 0.24483 0.24915 Eigenvalues --- 0.24980 0.25008 0.25443 0.25905 0.27193 Eigenvalues --- 0.29028 0.29872 0.30585 0.31114 0.32215 Eigenvalues --- 0.33206 0.34048 0.34373 0.34624 0.34995 Eigenvalues --- 0.35054 0.35106 0.35257 0.35359 0.35390 Eigenvalues --- 0.35428 0.35455 0.35644 0.35733 0.35790 Eigenvalues --- 0.35950 0.35986 0.37068 0.40001 0.40317 Eigenvalues --- 0.41957 0.42546 0.44117 0.45806 0.46407 Eigenvalues --- 0.46660 0.47865 0.48166 0.48570 0.49320 Eigenvalues --- 0.50151 0.50822 0.51168 0.52637 0.53171 Eigenvalues --- 0.55179 0.56171 0.56870 0.57791 0.60365 Eigenvalues --- 0.64289 0.69102 1.28317 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.20644819D-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= 1.62137165D-03 Quartic linear search produced a step of 0.14670. Iteration 1 RMS(Cart)= 0.00002345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 -0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59915 0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 0.00000 -0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86828 -0.00000 -0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 -0.00000 0.00000 0.00000 0.00000 2.05247 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 -0.00000 0.00000 -0.00000 2.97855 R22 2.77333 0.00000 0.00000 0.00000 0.00000 2.77333 R23 2.79124 -0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77373 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 -0.00000 0.00000 0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73389 -0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 -0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79169 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05059 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64401 -0.00000 -0.00000 -0.00000 -0.00000 2.64401 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.55417 0.00000 -0.00000 0.00000 0.00000 1.55417 A2 1.86616 0.00000 -0.00000 0.00000 0.00000 1.86616 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 0.00000 0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 -0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09532 0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 -0.00000 -0.00000 2.27729 A8 1.94943 0.00000 0.00000 0.00000 0.00000 1.94943 A9 2.00039 -0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21287 -0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14410 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92440 0.00000 0.00000 -0.00000 -0.00000 1.92440 A16 1.89003 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 -0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 0.00000 -0.00000 0.00000 0.00000 1.96232 A19 1.87554 0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 -0.00000 -0.00000 -0.00001 1.97542 A22 2.00476 -0.00000 0.00000 -0.00000 -0.00000 2.00476 A23 2.00805 -0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11433 0.00000 0.00000 0.00001 0.00001 2.11434 A25 2.11268 0.00000 0.00000 0.00001 0.00001 2.11268 A26 2.02454 0.00000 0.00000 -0.00000 -0.00000 2.02454 A27 2.16553 -0.00000 0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07614 0.00000 0.00000 0.00000 0.00001 2.07615 A30 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09810 -0.00000 -0.00000 -0.00000 -0.00000 2.09810 A32 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10760 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 -0.00000 -0.00001 2.16626 A40 2.11885 0.00000 -0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 0.00000 -0.00000 -0.00000 -0.00000 2.05895 A42 2.11174 -0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02697 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12944 -0.00000 0.00000 0.00000 0.00000 2.12944 A47 1.92665 0.00000 -0.00000 -0.00001 -0.00001 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94661 A49 1.99233 -0.00000 0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 0.00000 -0.00000 0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24897 0.00000 0.00000 0.00000 0.00000 2.24897 A55 1.99704 -0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20791 0.00000 0.00000 0.00000 0.00000 2.20791 A58 2.11824 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07706 0.00000 -0.00000 -0.00000 -0.00000 2.07706 A61 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09703 -0.00000 -0.00000 -0.00000 -0.00000 2.09703 A68 2.09244 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14156 -0.00000 0.00000 -0.00001 -0.00001 3.14155 A77 3.14144 0.00000 -0.00000 0.00001 0.00001 3.14145 D1 0.00666 0.00000 -0.00000 0.00000 -0.00000 0.00666 D2 3.13244 -0.00000 0.00000 -0.00001 -0.00000 3.13244 D3 -0.00768 -0.00000 0.00000 -0.00000 -0.00000 -0.00768 D4 3.12290 0.00000 0.00000 0.00001 0.00001 3.12290 D5 -0.84929 -0.00000 -0.00001 -0.00001 -0.00002 -0.84931 D6 1.68037 0.00000 -0.00000 -0.00001 -0.00001 1.68035 D7 2.90256 -0.00000 -0.00000 -0.00001 -0.00001 2.90254 D8 -0.00796 0.00000 0.00000 0.00000 0.00001 -0.00795 D9 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 -0.00001 0.00000 -0.00000 0.00703 D11 -3.13235 0.00000 0.00000 0.00001 0.00001 -3.13234 D12 -0.00074 0.00000 -0.00000 0.00001 0.00000 -0.00074 D13 3.11801 0.00000 0.00000 0.00001 0.00001 3.11802 D14 0.00550 -0.00000 0.00000 -0.00001 -0.00001 0.00550 D15 -3.13690 -0.00000 0.00000 -0.00000 0.00000 -3.13690 D16 -0.00421 -0.00000 0.00001 -0.00001 0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 -0.00001 -0.00001 3.13526 D18 -3.11980 -0.00000 0.00000 -0.00001 -0.00001 -3.11981 D19 0.01968 -0.00000 -0.00001 -0.00001 -0.00002 0.01966 D20 -0.84169 -0.00000 -0.00000 0.00001 0.00001 -0.84168 D21 -2.99535 0.00000 0.00000 0.00001 0.00001 -2.99534 D22 1.21490 0.00000 0.00000 0.00001 0.00001 1.21490 D23 2.27158 -0.00000 0.00001 0.00001 0.00002 2.27159 D24 0.11792 0.00000 0.00001 0.00001 0.00002 0.11794 D25 -1.95502 0.00000 0.00001 0.00001 0.00002 -1.95500 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13041 0.00000 -0.00000 0.00001 0.00000 -3.13041 D28 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 0.00000 -0.00000 -0.00000 -3.13482 D30 1.17674 0.00000 0.00000 0.00002 0.00002 1.17676 D31 -1.31010 0.00000 0.00000 0.00002 0.00002 -1.31008 D32 -2.61584 0.00000 -0.00000 0.00001 0.00001 -2.61583 D33 -2.99545 0.00000 0.00000 0.00002 0.00002 -2.99543 D34 0.80089 0.00000 -0.00000 0.00002 0.00002 0.80091 D35 -0.50485 -0.00000 -0.00000 0.00001 0.00001 -0.50484 D36 -0.89810 0.00000 0.00000 0.00002 0.00002 -0.89808 D37 2.89825 0.00000 0.00000 0.00002 0.00002 2.89827 D38 1.59250 -0.00000 -0.00000 0.00002 0.00001 1.59251 D39 -0.03304 -0.00000 -0.00000 -0.00001 -0.00001 -0.03305 D40 -2.58383 -0.00000 -0.00000 -0.00001 -0.00001 -2.58384 D41 2.44365 -0.00000 -0.00000 -0.00001 -0.00001 2.44364 D42 -0.10714 -0.00000 -0.00000 -0.00001 -0.00001 -0.10715 D43 0.08071 0.00000 -0.00000 0.00001 0.00001 0.08072 D44 2.67712 0.00000 0.00000 0.00001 0.00001 2.67714 D45 -2.39863 0.00000 0.00000 0.00001 0.00001 -2.39862 D46 0.19778 0.00000 0.00000 0.00002 0.00002 0.19780 D47 -2.87882 0.00000 -0.00000 0.00001 0.00001 -2.87881 D48 0.27918 0.00000 -0.00000 0.00001 0.00001 0.27919 D49 -0.25761 -0.00000 0.00000 0.00001 0.00001 -0.25760 D50 2.90039 0.00000 -0.00000 0.00001 0.00001 2.90040 D51 2.30479 -0.00000 -0.00000 0.00001 0.00001 2.30480 D52 -0.82040 -0.00000 -0.00000 0.00001 0.00001 -0.82038 D53 0.02715 -0.00000 0.00000 -0.00003 -0.00003 0.02713 D54 3.06913 0.00000 0.00000 -0.00001 -0.00001 3.06912 D55 -2.54455 -0.00000 -0.00000 -0.00002 -0.00002 -2.54457 D56 0.49743 0.00000 -0.00000 -0.00001 -0.00001 0.49742 D57 1.18264 -0.00000 0.00000 -0.00003 -0.00003 1.18261 D58 -2.05857 0.00000 0.00000 -0.00001 -0.00001 -2.05858 D59 -0.23421 -0.00000 0.00000 -0.00001 -0.00001 -0.23421 D60 -2.57214 -0.00000 0.00000 -0.00001 -0.00000 -2.57214 D61 2.28110 -0.00000 -0.00000 0.00000 -0.00000 2.28110 D62 -0.05683 -0.00000 -0.00000 0.00000 0.00000 -0.05683 D63 3.12940 0.00000 -0.00000 0.00000 -0.00000 3.12940 D64 -0.20668 -0.00000 0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00001 -0.00000 2.91833 D67 -2.84724 0.00000 0.00000 -0.00000 -0.00000 -2.84725 D68 0.46482 -0.00000 0.00000 -0.00000 -0.00000 0.46481 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 -0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 0.00000 -0.00000 0.00000 -0.00000 2.70798 D73 2.79023 0.00000 0.00000 0.00002 0.00002 2.79025 D74 -0.24872 -0.00000 0.00000 0.00000 0.00001 -0.24871 D75 -0.05467 -0.00000 -0.00000 -0.00000 -0.00000 -0.05468 D76 3.07024 -0.00000 0.00000 -0.00001 -0.00001 3.07024 D77 1.28113 -0.00000 -0.00000 -0.00000 -0.00000 1.28112 D78 -1.87714 -0.00000 0.00000 -0.00001 -0.00001 -1.87715 D79 -2.67212 0.00000 -0.00000 -0.00000 -0.00001 -2.67213 D80 0.45280 -0.00000 -0.00000 -0.00001 -0.00001 0.45279 D81 0.00751 0.00000 -0.00000 0.00000 0.00000 0.00751 D82 3.13897 0.00000 -0.00000 0.00001 0.00000 3.13898 D83 -3.12190 -0.00000 -0.00000 -0.00000 -0.00001 -3.12190 D84 0.00957 -0.00000 -0.00000 -0.00000 -0.00000 0.00957 D85 -2.95241 -0.00000 -0.00000 -0.00002 -0.00002 -2.95242 D86 0.18976 -0.00000 -0.00000 -0.00001 -0.00002 0.18974 D87 0.19974 -0.00000 -0.00000 -0.00002 -0.00002 0.19972 D88 -2.94129 -0.00000 -0.00000 -0.00001 -0.00002 -2.94131 D89 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13206 D90 0.02180 0.00000 -0.00000 0.00000 0.00000 0.02180 D91 0.00896 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12036 -0.00000 -0.00000 -0.00000 -0.00000 -3.12036 D93 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13405 D94 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 -0.00000 0.00000 0.00000 -3.14019 D99 3.12470 0.00000 0.00000 0.00000 0.00000 3.12470 D100 -0.01067 0.00000 0.00000 0.00000 0.00000 -0.01067 D101 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D102 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00438 -0.00000 0.00000 -0.00000 0.00000 -0.00438 D105 0.00335 0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 0.00000 -0.00000 0.00000 0.00000 -0.00167 D109 0.00090 0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00150 0.00000 -0.00000 -0.00000 -0.00000 0.00150 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.167679D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721902 5.243715 7.310650 2 9 0 -1.084172 8.017600 3.886769 3 9 0 3.938049 9.708403 4.055883 4 8 0 3.114062 5.633783 4.849424 5 1 0 3.284096 5.418549 3.910679 6 7 0 5.212980 7.482176 0.928293 7 7 0 4.354718 6.046501 2.436291 8 7 0 4.959624 7.083823 3.063242 9 7 0 2.065455 7.505599 8.473196 10 7 0 -0.534528 9.408754 15.376912 11 6 0 4.530725 6.334490 1.159187 12 6 0 5.460270 7.926939 2.149572 13 6 0 4.959982 7.156790 4.514350 14 6 0 3.561072 6.918513 5.052931 15 6 0 2.448788 8.030823 4.953258 16 6 0 1.090584 7.559700 4.614087 17 6 0 0.150216 8.435804 4.211233 18 6 0 0.392270 9.854605 4.357448 19 6 0 1.681788 10.263538 4.334226 20 6 0 2.691226 9.395255 4.469539 21 6 0 3.116268 7.540137 6.305743 22 6 0 2.335038 6.873562 7.367702 23 6 0 1.062674 5.467341 8.877221 24 6 0 1.343754 6.721181 9.345022 25 6 0 0.941886 7.282055 10.649741 26 6 0 0.408333 6.470570 11.658927 27 6 0 0.024842 7.012417 12.875039 28 6 0 0.177306 8.385456 13.100705 29 6 0 0.715874 9.205987 12.103565 30 6 0 1.093765 8.652907 10.890148 31 6 0 -0.216295 8.951397 14.359568 32 1 0 4.154003 5.693271 0.375715 33 1 0 5.983910 8.833245 2.413858 34 1 0 0.855400 6.507640 4.707277 35 1 0 -0.445262 10.491149 4.637957 36 1 0 3.761136 8.312962 6.711194 37 1 0 0.503741 4.675671 9.354146 38 1 0 0.298639 5.402853 11.505315 39 1 0 -0.385984 6.376917 13.651092 40 1 0 0.834597 10.268879 12.280561 41 1 0 1.511231 9.282117 10.113370 42 1 0 5.357514 8.124286 4.806895 43 1 0 5.603522 6.368638 4.913067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224122 0.000000 3 F 5.953003 5.301898 0.000000 4 O 2.854452 4.922851 4.232161 0.000000 5 H 3.745773 5.083051 4.341842 0.977998 0.000000 6 N 7.611360 6.978064 4.045165 4.816355 4.107770 7 N 5.597818 5.964113 4.025694 2.744590 1.927272 8 N 5.648832 6.170705 2.986197 2.949433 2.509717 9 N 2.566255 5.587272 5.279356 4.211294 5.163083 10 N 9.354337 11.587097 12.176183 11.763955 12.727063 11 C 6.849800 6.465263 4.486134 4.014445 3.156539 12 C 6.914609 6.771691 3.020727 4.248818 3.758890 13 C 4.686609 6.137316 2.786623 2.416453 2.488875 14 C 3.359284 4.913880 2.986586 1.375415 1.905610 15 C 3.722047 3.690445 2.416082 2.489814 2.934056 16 C 3.610235 2.338424 3.610620 2.803392 3.144966 17 C 4.718688 1.343088 3.998915 4.128316 4.360661 18 C 5.634681 2.403332 3.561582 5.046339 5.314213 19 C 5.836037 3.590959 2.340163 4.873548 5.120615 20 C 5.123161 4.060934 1.350459 3.804178 4.059312 21 C 2.868387 4.870637 3.230878 2.398970 3.204003 22 C 1.742295 5.011658 4.644794 2.913015 3.868952 23 C 1.714274 6.001448 7.035601 4.523168 5.440922 24 C 2.542553 6.112942 6.605214 4.952457 5.915561 25 C 3.989083 7.098150 7.638266 6.409276 7.373843 26 C 4.705120 8.063952 8.986030 7.374993 8.331393 27 C 6.080358 9.112042 10.017936 8.709444 9.670724 28 C 6.766170 9.307162 9.884441 9.180408 10.144519 29 C 6.299503 8.495185 8.683319 8.434128 9.384234 30 C 4.982966 7.361681 7.477379 7.048905 7.998225 31 C 8.196998 10.550105 11.135419 10.608520 11.572080 32 H 7.362781 6.720750 5.450831 4.593374 3.650778 33 H 7.418087 7.265847 2.765447 4.940098 4.603219 34 H 3.020908 2.591361 4.491317 2.425982 2.778354 35 H 6.274986 2.662880 4.490537 6.025571 6.337848 36 H 3.733377 5.616193 3.004867 3.326093 4.055623 37 H 2.445908 6.601680 8.074308 5.293796 6.157400 38 H 4.432406 8.172595 9.342221 7.230548 8.160374 39 H 6.777060 9.925791 11.039207 9.501155 10.452924 40 H 7.123174 8.899758 8.808569 9.049966 9.979012 41 H 4.920195 6.863358 6.539443 6.602162 7.519547 42 H 5.271067 6.507944 2.255731 3.352237 3.524668 43 H 4.699024 6.964023 3.829176 2.596434 2.699479 6 7 8 9 10 6 N 0.000000 7 N 2.252072 0.000000 8 N 2.186523 1.354627 0.000000 9 N 8.175147 6.619208 6.149935 0.000000 10 N 15.668699 14.236192 13.682743 7.618609 0.000000 11 C 1.354979 1.320950 2.090665 7.806649 15.402973 12 C 1.323061 2.200114 1.340256 7.189612 14.597804 13 C 3.609666 2.432574 1.452941 4.916545 12.379670 14 C 4.478744 2.870032 2.437649 3.778856 11.382435 15 C 4.913462 3.728971 3.282265 3.579493 10.929384 16 C 5.530393 4.205609 4.195361 3.980706 11.040760 17 C 6.108902 5.151410 5.126026 4.764215 11.228887 18 C 6.373913 5.821812 5.496628 5.025610 11.067354 19 C 5.639652 5.341359 4.740274 4.988436 11.295292 20 C 4.749688 4.256225 3.530725 4.471203 11.374377 21 C 5.772047 4.328668 3.757658 2.408994 9.955207 22 C 7.079474 5.392769 5.045893 1.301639 8.877446 23 C 9.190759 7.256622 7.183424 2.307229 7.767353 24 C 9.294695 7.566483 7.257188 1.377042 6.865471 25 C 10.620209 8.979687 8.586994 2.459619 5.389694 26 C 11.800614 10.040459 9.745569 3.737141 4.831700 27 C 13.033119 11.342323 10.983102 4.876838 3.509230 28 C 13.203845 11.689791 11.194439 5.074751 2.595181 29 C 12.168903 10.801839 10.209820 4.229925 3.509903 30 C 10.843297 9.428407 8.869461 2.846428 4.832566 31 C 14.561414 13.095691 12.565228 6.476580 1.159929 32 H 2.151036 2.100246 3.131367 8.556621 16.150017 33 H 2.150959 3.228113 2.128695 7.337065 14.521089 34 H 5.849696 4.197053 4.458642 4.079498 11.144034 35 H 7.404812 6.902321 6.580455 5.470490 10.793734 36 H 6.019966 4.874831 4.031712 2.575232 9.733867 37 H 10.052283 8.035292 8.076482 3.350152 7.730057 38 H 11.846844 9.955564 9.788719 4.091079 5.632999 39 H 13.944160 12.180115 11.881827 5.839014 3.491784 40 H 12.482386 11.275167 10.588645 4.862793 3.493094 41 H 10.065206 8.802964 8.150350 2.480595 5.648543 42 H 3.934050 3.307953 2.069107 4.966104 12.169276 43 H 4.155828 2.792437 2.085173 5.146369 12.506399 11 12 13 14 15 11 C 0.000000 12 C 2.093040 0.000000 13 C 3.481028 2.536847 0.000000 14 C 4.054941 3.612944 1.517825 0.000000 15 C 4.648330 4.115880 2.694934 1.576180 0.000000 16 C 5.027131 5.030195 3.891597 2.589791 1.477062 17 C 5.737540 5.718922 4.986141 3.826822 2.449091 18 C 6.304514 5.854506 5.307242 4.375573 2.812550 19 C 5.799546 4.950690 4.520053 3.903515 2.440595 20 C 4.869340 3.899462 3.187473 2.689094 1.467799 21 C 5.471865 4.787246 2.599101 1.467585 1.586039 22 C 6.607367 6.172970 3.887437 2.619799 2.679876 23 C 8.505725 8.405340 6.089162 4.793025 4.887764 24 C 8.792849 8.376996 6.049979 4.835027 4.714219 25 C 10.190596 9.648033 7.335107 6.190039 5.939809 26 C 11.280832 10.866044 8.499022 7.333458 7.180797 27 C 12.570750 12.058850 9.709664 8.584819 8.346693 28 C 12.874726 12.167467 9.905004 8.852596 8.465595 29 C 11.940603 11.100776 8.933524 7.939719 7.450564 30 C 10.577303 9.797503 7.605051 6.570299 6.121253 31 C 14.269984 13.503959 11.266888 10.247664 9.819817 32 H 1.080236 3.137225 4.463159 4.871256 5.415331 33 H 3.151147 1.079554 2.875935 4.062149 4.426005 34 H 5.111451 5.455373 4.160074 2.758434 2.217990 35 H 7.357996 6.902358 6.352156 5.383924 3.811580 36 H 5.944022 4.883079 2.756825 2.175856 2.211832 37 H 9.280389 9.329727 7.031192 5.733940 5.865839 38 H 11.216989 10.979225 8.583589 7.387419 7.379622 39 H 13.424735 12.994854 10.614500 9.476337 9.296433 40 H 12.362271 11.380619 9.328341 8.420051 7.829680 41 H 9.898648 8.991857 6.910855 5.949497 5.391800 42 H 4.146411 2.666621 1.086123 2.177527 2.913905 43 H 3.904315 3.175803 1.092841 2.119794 3.566065 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412487 1.446709 0.000000 19 C 2.781831 2.387772 1.353005 0.000000 20 C 2.439715 2.728370 2.347077 1.338354 0.000000 21 C 2.639219 3.739874 4.070969 3.655342 2.644573 22 C 3.098685 4.144556 4.660751 4.595721 3.858128 23 C 4.749006 5.604979 6.334499 6.635180 6.124406 24 C 4.811336 5.542585 5.966537 6.145782 5.721598 25 C 6.043865 6.588798 6.820047 7.022992 6.761708 26 C 7.161106 7.706939 8.047580 8.346229 8.090283 27 C 8.347374 8.780848 8.986790 9.287666 9.134547 28 C 8.575466 8.889656 8.868436 9.090754 9.046353 29 C 7.677431 7.949972 7.779959 7.900255 7.887724 30 C 6.370561 6.748727 6.679247 6.776431 6.657866 31 C 9.930717 10.168032 10.061240 10.287464 10.318108 32 H 5.552648 6.185709 6.879065 6.532151 5.709974 33 H 5.514306 6.117231 6.007259 4.923597 3.922174 34 H 1.082048 2.112146 3.396917 3.863788 3.430029 35 H 3.309499 2.182001 1.088730 2.160649 3.326696 36 H 3.478090 4.393591 4.389310 3.711928 2.709443 37 H 5.579441 6.380684 7.197276 7.603397 7.135751 38 H 7.264171 7.900915 8.421334 8.772906 8.435988 39 H 9.232913 9.676645 9.953483 10.304635 10.143003 40 H 8.135109 8.303168 7.946257 7.991371 8.076036 41 H 5.778042 6.115867 5.891558 5.864365 5.766976 42 H 4.308437 5.250506 5.277277 4.279109 2.972921 43 H 4.677032 5.874035 6.294269 5.557454 4.223576 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.889245 2.423843 0.000000 24 C 3.612438 2.217128 1.367465 0.000000 25 C 4.864654 3.588804 2.539607 1.475929 0.000000 26 C 6.093723 4.721144 3.028617 2.508381 1.400587 27 C 7.279495 5.973863 4.409865 3.779599 2.421906 28 C 7.451414 6.309434 5.209328 4.270312 2.794513 29 C 6.492433 5.521802 4.950459 3.765376 2.422025 30 C 5.132791 4.136961 3.768378 2.486256 1.400035 31 C 8.829594 7.727412 6.620464 5.705549 4.229765 32 H 6.297066 7.320492 9.048921 9.455293 10.881063 33 H 5.004226 6.457183 8.793347 8.604238 9.780489 34 H 2.955109 3.066120 4.302745 4.668273 5.993336 35 H 4.916755 5.316814 6.744173 6.290445 6.954423 36 H 1.085129 2.129938 4.480060 3.913382 4.952080 37 H 4.931858 3.482862 1.080094 2.211293 2.943428 38 H 6.288288 4.840428 2.737661 2.738087 2.162678 39 H 8.220280 6.865246 5.071074 4.653252 3.404501 40 H 6.953453 6.157572 5.889781 4.632796 3.404733 41 H 4.484268 3.744127 4.035070 2.678955 2.147579 42 H 2.758797 4.154204 6.486337 6.218808 7.371972 43 H 3.081946 4.118637 6.094764 6.157283 7.448127 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435252 2.454242 3.720515 32 H 11.914072 13.229634 13.601006 12.716225 11.343624 33 H 11.051724 12.176298 12.170697 11.035469 9.787418 34 H 6.966110 8.225386 8.627610 7.874366 6.548808 35 H 8.135582 8.953887 8.742976 7.663888 6.696090 36 H 6.254259 7.324227 7.326319 6.256899 4.969315 37 H 2.922803 4.252812 5.282591 5.303590 4.304164 38 H 1.084274 2.131151 3.384659 3.872444 3.401986 39 H 2.146726 1.083927 2.157418 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147507 41 H 3.392628 3.871396 3.392274 2.144590 1.083313 42 H 8.612753 9.734916 9.782129 8.715291 7.447480 43 H 8.515104 9.743157 10.027402 9.145650 7.828236 31 32 33 34 35 31 C 0.000000 32 H 15.008766 0.000000 33 H 13.459439 4.166776 0.000000 34 H 10.014350 5.505126 6.080282 0.000000 35 H 9.845455 7.895542 7.002108 4.191047 0.000000 36 H 8.644373 6.866980 4.866058 3.964616 5.170744 37 H 6.622275 9.745366 9.771657 5.007312 7.547372 38 H 4.583022 11.782028 11.258086 6.909693 8.579321 39 H 2.675572 14.046868 13.148557 9.030502 9.907927 40 H 2.676266 13.178772 11.221779 8.455886 7.752215 41 H 4.596076 10.709154 8.915651 6.111766 5.938836 42 H 11.090763 5.195539 2.573252 4.784611 6.269194 43 H 11.391984 4.810903 3.530586 4.754612 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552090 0.000000 38 H 6.590996 2.279997 0.000000 39 H 8.313187 4.706335 2.453950 0.000000 40 H 6.588483 6.321182 4.956458 4.302970 0.000000 41 H 4.192391 4.776065 4.296112 4.955310 2.475531 42 H 2.492062 7.491966 8.824242 10.689289 8.995096 43 H 3.226149 6.971161 8.516587 10.593740 9.603880 41 42 43 41 H 0.000000 42 H 6.655309 0.000000 43 H 7.230377 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257202 0.0643496 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7266890698 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6925453743 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000020 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2684. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2351 1837. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2684. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3243 239. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001531 0.000000156 0.000000023 2 9 -0.000000463 -0.000001780 -0.000000126 3 9 -0.000001502 0.000000659 0.000000103 4 8 0.000000723 0.000000410 -0.000000068 5 1 0.000001141 0.000000907 -0.000000091 6 7 0.000000004 0.000000973 0.000000529 7 7 0.000001599 0.000001561 -0.000000440 8 7 0.000000074 0.000001999 0.000000201 9 7 0.000000250 -0.000000039 0.000000081 10 7 -0.000001247 -0.000001888 0.000000017 11 6 0.000000116 0.000001730 -0.000001332 12 6 -0.000000059 0.000002894 0.000000623 13 6 0.000000480 0.000001505 0.000000388 14 6 0.000001873 0.000001967 0.000000112 15 6 -0.000001013 -0.000000641 0.000000400 16 6 0.000000390 -0.000000780 -0.000000208 17 6 -0.000000215 -0.000000530 0.000000140 18 6 -0.000001619 -0.000001169 -0.000000027 19 6 -0.000001716 -0.000000143 0.000000213 20 6 0.000000139 0.000000608 0.000000055 21 6 -0.000000802 0.000000855 -0.000000436 22 6 0.000000669 -0.000000175 -0.000000214 23 6 0.000000734 -0.000000958 0.000000246 24 6 0.000000546 -0.000000760 -0.000000189 25 6 0.000000117 -0.000001070 -0.000000044 26 6 0.000000358 -0.000001326 0.000000335 27 6 0.000000304 -0.000001992 -0.000000361 28 6 -0.000000606 -0.000001110 0.000000170 29 6 -0.000000906 -0.000001141 -0.000000132 30 6 -0.000000552 -0.000000184 0.000000237 31 6 -0.000000599 -0.000001860 -0.000000218 32 1 0.000001168 0.000001360 -0.000000023 33 1 -0.000000634 0.000002385 0.000000073 34 1 0.000000622 -0.000000583 0.000000019 35 1 -0.000001657 -0.000001397 0.000000097 36 1 -0.000000420 0.000000963 -0.000000071 37 1 0.000001703 -0.000001070 -0.000000192 38 1 0.000001156 -0.000001225 -0.000000093 39 1 0.000000624 -0.000001817 -0.000000133 40 1 -0.000001568 -0.000000941 0.000000050 41 1 -0.000001045 -0.000000512 0.000000206 42 1 -0.000000252 0.000001938 0.000000049 43 1 0.000000554 0.000002218 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002894 RMS 0.000000968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000780 RMS 0.000000206 Search for a local minimum. Step number 23 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -1.59D-10 DEPred=-1.17D-10 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.16D-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= 0 1 0 Eigenvalues --- 0.00167 0.00264 0.00573 0.01038 0.01079 Eigenvalues --- 0.01213 0.01464 0.01528 0.01620 0.01787 Eigenvalues --- 0.01851 0.01880 0.01904 0.02041 0.02094 Eigenvalues --- 0.02100 0.02151 0.02156 0.02180 0.02188 Eigenvalues --- 0.02193 0.02213 0.02217 0.02225 0.02358 Eigenvalues --- 0.02397 0.02450 0.02471 0.02524 0.02597 Eigenvalues --- 0.02790 0.03142 0.03793 0.04205 0.05267 Eigenvalues --- 0.05318 0.05755 0.06032 0.06525 0.06747 Eigenvalues --- 0.07809 0.08030 0.09195 0.09896 0.12114 Eigenvalues --- 0.12983 0.15000 0.15785 0.15884 0.15959 Eigenvalues --- 0.15997 0.16000 0.16005 0.16047 0.16126 Eigenvalues --- 0.16484 0.17439 0.17709 0.20001 0.20790 Eigenvalues --- 0.21976 0.22239 0.22872 0.22924 0.23783 Eigenvalues --- 0.23796 0.24030 0.24322 0.24576 0.24929 Eigenvalues --- 0.24991 0.25026 0.25565 0.25914 0.27213 Eigenvalues --- 0.28977 0.29802 0.30574 0.31118 0.32276 Eigenvalues --- 0.33002 0.33382 0.34398 0.34672 0.34970 Eigenvalues --- 0.35064 0.35137 0.35226 0.35355 0.35404 Eigenvalues --- 0.35418 0.35446 0.35636 0.35708 0.35761 Eigenvalues --- 0.35967 0.35988 0.36447 0.40074 0.41716 Eigenvalues --- 0.42364 0.42555 0.44105 0.45797 0.46603 Eigenvalues --- 0.46728 0.47834 0.48118 0.48737 0.49368 Eigenvalues --- 0.50326 0.51192 0.51789 0.52840 0.53389 Eigenvalues --- 0.55350 0.56244 0.56881 0.58506 0.60356 Eigenvalues --- 0.64363 0.67583 1.28419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.26816640D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66503017D-03 Quartic linear search produced a step of 0.05673. Iteration 1 RMS(Cart)= 0.00003287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 -0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 0.00000 -0.00000 0.00000 0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 -0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 -0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 -0.00000 -0.00000 -0.00001 -0.00001 2.97854 R22 2.77333 -0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 -0.00000 -0.00000 0.00000 0.00000 2.79124 R24 2.77374 -0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 0.00000 -0.00000 0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 -0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 0.00000 -0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 -0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 -0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 -0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 -0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64401 0.00000 -0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04717 -0.00000 0.00000 0.00000 0.00000 2.04717 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86616 -0.00000 0.00000 0.00000 0.00000 1.86616 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 0.00000 -0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 -0.00000 -0.00000 2.27729 A8 1.94943 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 -0.00000 0.00000 0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92440 -0.00000 -0.00000 -0.00000 -0.00000 1.92440 A16 1.89002 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 -0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00476 -0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 0.00000 0.00000 2.11434 A25 2.11268 0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 -0.00000 0.00000 0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 0.00000 -0.00000 -0.00000 1.95272 A29 2.07615 0.00000 0.00000 0.00000 0.00000 2.07615 A30 2.09336 -0.00000 -0.00000 -0.00001 -0.00001 2.09336 A31 2.09810 -0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 0.00000 -0.00000 0.00000 -0.00000 2.10185 A34 2.10759 0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 0.00000 -0.00000 0.00000 0.00000 2.11885 A41 2.05895 -0.00000 -0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19299 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12944 -0.00000 0.00000 0.00000 0.00000 2.12945 A47 1.92664 0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94661 -0.00000 0.00000 -0.00000 -0.00000 1.94661 A49 1.99233 -0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24897 0.00000 0.00000 0.00000 0.00000 2.24897 A55 1.99704 0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20791 -0.00000 0.00000 0.00000 0.00000 2.20791 A58 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07706 0.00000 -0.00000 -0.00000 -0.00000 2.07706 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 -0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09703 0.00000 -0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 -0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 -0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00666 0.00000 -0.00000 0.00000 0.00000 0.00666 D2 3.13244 0.00000 -0.00000 0.00001 0.00001 3.13245 D3 -0.00768 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12290 -0.00000 0.00000 0.00000 0.00000 3.12290 D5 -0.84931 -0.00000 -0.00000 -0.00000 -0.00000 -0.84931 D6 1.68035 -0.00000 -0.00000 -0.00000 -0.00000 1.68035 D7 2.90254 -0.00000 -0.00000 -0.00000 -0.00000 2.90254 D8 -0.00795 -0.00000 0.00000 -0.00001 -0.00001 -0.00796 D9 3.13446 0.00000 -0.00000 0.00000 0.00000 3.13446 D10 0.00703 0.00000 -0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 -0.00001 -0.00001 -0.00074 D13 3.11802 -0.00000 0.00000 -0.00001 -0.00001 3.11801 D14 0.00550 0.00000 -0.00000 0.00001 0.00001 0.00551 D15 -3.13690 -0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13526 0.00000 -0.00000 0.00000 0.00000 3.13526 D18 -3.11981 -0.00000 -0.00000 0.00000 0.00000 -3.11981 D19 0.01966 0.00000 -0.00000 0.00000 0.00000 0.01966 D20 -0.84168 -0.00000 0.00000 -0.00001 -0.00001 -0.84169 D21 -2.99534 0.00000 0.00000 -0.00001 -0.00001 -2.99535 D22 1.21490 -0.00000 0.00000 -0.00001 -0.00001 1.21489 D23 2.27159 -0.00000 0.00000 -0.00001 -0.00001 2.27158 D24 0.11794 0.00000 0.00000 -0.00001 -0.00001 0.11793 D25 -1.95500 -0.00000 0.00000 -0.00001 -0.00001 -1.95501 D26 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13041 -0.00000 0.00000 -0.00001 -0.00001 -3.13042 D28 -0.00254 0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 0.00000 -0.00000 0.00000 0.00000 -3.13482 D30 1.17676 0.00000 0.00000 0.00000 0.00000 1.17676 D31 -1.31008 0.00000 0.00000 0.00001 0.00001 -1.31007 D32 -2.61583 0.00000 0.00000 0.00000 0.00000 -2.61583 D33 -2.99543 -0.00000 0.00000 0.00000 0.00000 -2.99543 D34 0.80091 0.00000 0.00000 0.00000 0.00001 0.80092 D35 -0.50484 0.00000 0.00000 -0.00000 -0.00000 -0.50484 D36 -0.89808 -0.00000 0.00000 0.00000 0.00000 -0.89808 D37 2.89827 0.00000 0.00000 0.00001 0.00001 2.89827 D38 1.59251 0.00000 0.00000 -0.00000 0.00000 1.59251 D39 -0.03305 -0.00000 -0.00000 -0.00000 -0.00000 -0.03305 D40 -2.58384 0.00000 -0.00000 -0.00001 -0.00001 -2.58384 D41 2.44364 0.00000 -0.00000 -0.00001 -0.00001 2.44363 D42 -0.10715 0.00000 -0.00000 -0.00001 -0.00001 -0.10716 D43 0.08072 0.00000 0.00000 0.00001 0.00001 0.08072 D44 2.67714 0.00000 0.00000 0.00001 0.00001 2.67714 D45 -2.39862 -0.00000 0.00000 0.00001 0.00001 -2.39861 D46 0.19780 -0.00000 0.00000 0.00001 0.00001 0.19781 D47 -2.87881 0.00000 0.00000 -0.00001 -0.00001 -2.87882 D48 0.27919 0.00000 0.00000 -0.00001 -0.00001 0.27918 D49 -0.25760 -0.00000 0.00000 -0.00001 -0.00001 -0.25761 D50 2.90040 -0.00000 0.00000 -0.00001 -0.00001 2.90039 D51 2.30480 -0.00000 0.00000 -0.00001 -0.00001 2.30479 D52 -0.82038 -0.00000 0.00000 -0.00001 -0.00001 -0.82040 D53 0.02713 0.00000 -0.00000 0.00002 0.00002 0.02714 D54 3.06912 0.00000 -0.00000 0.00001 0.00001 3.06913 D55 -2.54457 0.00000 -0.00000 0.00001 0.00001 -2.54456 D56 0.49742 0.00000 -0.00000 0.00001 0.00001 0.49742 D57 1.18261 0.00000 -0.00000 0.00002 0.00002 1.18263 D58 -2.05858 -0.00000 -0.00000 0.00001 0.00001 -2.05857 D59 -0.23421 -0.00000 -0.00000 0.00000 0.00000 -0.23421 D60 -2.57214 -0.00000 -0.00000 0.00000 0.00000 -2.57214 D61 2.28110 0.00000 -0.00000 -0.00000 -0.00000 2.28110 D62 -0.05683 0.00000 0.00000 -0.00000 -0.00000 -0.05683 D63 3.12940 -0.00000 -0.00000 0.00000 0.00000 3.12940 D64 -0.20668 0.00000 -0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 0.00000 0.00000 2.91833 D67 -2.84725 0.00000 -0.00000 0.00000 0.00000 -2.84724 D68 0.46481 0.00000 -0.00000 0.00001 0.00001 0.46482 D69 0.48524 -0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48588 -0.00000 0.00000 0.00001 0.00001 -2.48588 D71 -0.25182 -0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 0.00000 -0.00000 -0.00001 -0.00001 2.70798 D73 2.79025 -0.00000 0.00000 -0.00001 -0.00001 2.79024 D74 -0.24871 0.00000 0.00000 -0.00000 -0.00000 -0.24871 D75 -0.05468 -0.00000 -0.00000 -0.00004 -0.00004 -0.05471 D76 3.07024 -0.00000 -0.00000 -0.00003 -0.00003 3.07021 D77 1.28112 -0.00000 -0.00000 -0.00004 -0.00004 1.28109 D78 -1.87715 -0.00000 -0.00000 -0.00003 -0.00003 -1.87717 D79 -2.67213 -0.00000 -0.00000 -0.00004 -0.00004 -2.67216 D80 0.45279 -0.00000 -0.00000 -0.00003 -0.00003 0.45276 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 -0.00000 -0.00000 3.13897 D83 -3.12190 -0.00000 -0.00000 -0.00000 -0.00000 -3.12190 D84 0.00957 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95242 -0.00000 -0.00000 -0.00003 -0.00003 -2.95245 D86 0.18974 -0.00000 -0.00000 -0.00003 -0.00003 0.18971 D87 0.19972 -0.00000 -0.00000 -0.00002 -0.00003 0.19969 D88 -2.94131 -0.00000 -0.00000 -0.00002 -0.00002 -2.94133 D89 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13206 D90 0.02180 -0.00000 0.00000 -0.00000 -0.00000 0.02180 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12036 -0.00000 -0.00000 -0.00000 -0.00000 -3.12036 D93 3.13405 -0.00000 -0.00000 -0.00000 -0.00000 3.13405 D94 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12470 0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01067 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00141 0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D102 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D105 0.00335 0.00000 -0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 -0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00150 0.00000 -0.00000 0.00000 0.00000 0.00150 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.490492D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721868 5.243730 7.310637 2 9 0 -1.084176 8.017562 3.886738 3 9 0 3.938027 9.708404 4.055868 4 8 0 3.114074 5.633785 4.849430 5 1 0 3.284114 5.418546 3.910687 6 7 0 5.212989 7.482186 0.928303 7 7 0 4.354747 6.046500 2.436299 8 7 0 4.959632 7.083833 3.063252 9 7 0 2.065456 7.505600 8.473200 10 7 0 -0.534493 9.408752 15.376929 11 6 0 4.530747 6.334492 1.159195 12 6 0 5.460270 7.926955 2.149583 13 6 0 4.959984 7.156804 4.514360 14 6 0 3.561073 6.918521 5.052933 15 6 0 2.448779 8.030814 4.953246 16 6 0 1.090581 7.559679 4.614065 17 6 0 0.150207 8.435776 4.211210 18 6 0 0.392247 9.854579 4.357432 19 6 0 1.681761 10.263522 4.334215 20 6 0 2.691208 9.395249 4.469528 21 6 0 3.116253 7.540145 6.305741 22 6 0 2.335027 6.873567 7.367700 23 6 0 1.062646 5.467353 8.877212 24 6 0 1.343746 6.721186 9.345022 25 6 0 0.941889 7.282057 10.649745 26 6 0 0.408295 6.470580 11.658916 27 6 0 0.024813 7.012425 12.875031 28 6 0 0.177327 8.385456 13.100717 29 6 0 0.715936 9.205978 12.103593 30 6 0 1.093817 8.652900 10.890172 31 6 0 -0.216266 8.951396 14.359583 32 1 0 4.154038 5.693267 0.375722 33 1 0 5.983895 8.833270 2.413866 34 1 0 0.855406 6.507616 4.707248 35 1 0 -0.445290 10.491114 4.637946 36 1 0 3.761109 8.312982 6.711189 37 1 0 0.503704 4.675687 9.354132 38 1 0 0.298559 5.402869 11.505288 39 1 0 -0.386046 6.376930 13.651071 40 1 0 0.834697 10.268864 12.280604 41 1 0 1.511315 9.282105 10.113406 42 1 0 5.357508 8.124304 4.806903 43 1 0 5.603527 6.368657 4.913082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224090 0.000000 3 F 5.952999 5.301894 0.000000 4 O 2.854456 4.922852 4.232158 0.000000 5 H 3.745776 5.083051 4.341839 0.977998 0.000000 6 N 7.611360 6.978055 4.045150 4.816354 4.107771 7 N 5.597827 5.964121 4.025692 2.744596 1.927278 8 N 5.648839 6.170705 2.986192 2.949434 2.509719 9 N 2.566254 5.587300 5.279364 4.211294 5.163085 10 N 9.354337 11.587150 12.176191 11.763955 12.727066 11 C 6.849803 6.465259 4.486125 4.014447 3.156542 12 C 6.914610 6.771683 3.020713 4.248817 3.758891 13 C 4.686620 6.137319 2.786624 2.416453 2.488876 14 C 3.359290 4.913882 2.986583 1.375416 1.905612 15 C 3.722033 3.690445 2.416083 2.489809 2.934052 16 C 3.610215 2.338424 3.610617 2.803389 3.144961 17 C 4.718657 1.343088 3.998912 4.128316 4.360661 18 C 5.634647 2.403332 3.561582 5.046336 5.314213 19 C 5.836010 3.590958 2.340164 4.873544 5.120615 20 C 5.123147 4.060935 1.350458 3.804176 4.059311 21 C 2.868387 4.870637 3.230881 2.398970 3.204004 22 C 1.742294 5.011663 4.644797 2.913015 3.868952 23 C 1.714274 6.001436 7.035601 4.523171 5.440925 24 C 2.542552 6.112958 6.605219 4.952459 5.915564 25 C 3.989083 7.098180 7.638273 6.409278 7.373845 26 C 4.705120 8.063955 8.986036 7.374995 8.331396 27 C 6.080358 9.112056 10.017943 8.709446 9.670727 28 C 6.766171 9.307209 9.884449 9.180409 10.144522 29 C 6.299503 8.495260 8.683328 8.434128 9.384236 30 C 4.982966 7.361752 7.477387 7.048904 7.998228 31 C 8.196998 10.550155 11.135427 10.608521 11.572083 32 H 7.362784 6.720749 5.450823 4.593379 3.650783 33 H 7.418089 7.265835 2.765430 4.940097 4.603220 34 H 3.020894 2.591361 4.491313 2.425979 2.778345 35 H 6.274942 2.662884 4.490536 6.025566 6.337847 36 H 3.733383 5.616189 3.004868 3.326094 4.055625 37 H 2.445908 6.601658 8.074306 5.293800 6.157403 38 H 4.432406 8.172568 9.342228 7.230552 8.160376 39 H 6.777060 9.925787 11.039214 9.501157 10.452926 40 H 7.123174 8.899855 8.808578 9.049965 9.979015 41 H 4.920195 6.863456 6.539452 6.602160 7.519550 42 H 5.271079 6.507949 2.255738 3.352237 3.524669 43 H 4.699043 6.964024 3.829180 2.596433 2.699479 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186523 1.354627 0.000000 9 N 8.175144 6.619214 6.149933 0.000000 10 N 15.668694 14.236196 13.682737 7.618608 0.000000 11 C 1.354978 1.320950 2.090667 7.806652 15.402976 12 C 1.323061 2.200113 1.340256 7.189606 14.597794 13 C 3.609666 2.432575 1.452942 4.916539 12.379658 14 C 4.478740 2.870037 2.437648 3.778856 11.382433 15 C 4.913453 3.728973 3.282261 3.579506 10.929400 16 C 5.530379 4.205610 4.195356 3.980733 11.040796 17 C 6.108893 5.151418 5.126025 4.764239 11.228925 18 C 6.373910 5.821823 5.496631 5.025623 11.067381 19 C 5.639648 5.341367 4.740275 4.988442 11.295306 20 C 4.749681 4.256231 3.530723 4.471211 11.374388 21 C 5.772045 4.328674 3.757659 2.408992 9.955204 22 C 7.079471 5.392775 5.045893 1.301639 8.877446 23 C 9.190758 7.256631 7.183428 2.307229 7.767355 24 C 9.294693 7.566490 7.257188 1.377042 6.865471 25 C 10.620206 8.979693 8.586992 2.459618 5.389694 26 C 11.800613 10.040467 9.745572 3.737142 4.831700 27 C 13.033117 11.342330 10.983103 4.876839 3.509231 28 C 13.203842 11.689797 11.194434 5.074750 2.595181 29 C 12.168897 10.801843 10.209810 4.229923 3.509902 30 C 10.843291 9.428411 8.869451 2.846424 4.832566 31 C 14.561410 13.095696 12.565222 6.476580 1.159929 32 H 2.151036 2.100247 3.131369 8.556628 16.150026 33 H 2.150959 3.228113 2.128696 7.337057 14.521072 34 H 5.849678 4.197049 4.458634 4.079533 11.144079 35 H 7.404810 6.902332 6.580457 5.470496 10.793758 36 H 6.019962 4.874836 4.031713 2.575225 9.733856 37 H 10.052283 8.035301 8.076486 3.350152 7.730061 38 H 11.846847 9.955575 9.788729 4.091083 5.632999 39 H 13.944160 12.180124 11.881831 5.839016 3.491785 40 H 12.482377 11.275169 10.588630 4.862789 3.493093 41 H 10.065198 8.802966 8.150336 2.480589 5.648543 42 H 3.934049 3.307954 2.069107 4.966099 12.169261 43 H 4.155831 2.792434 2.085173 5.146360 12.506380 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536847 0.000000 14 C 4.054942 3.612940 1.517824 0.000000 15 C 4.648325 4.115871 2.694933 1.576176 0.000000 16 C 5.027122 5.030184 3.891597 2.589792 1.477063 17 C 5.737537 5.718914 4.986143 3.826822 2.449091 18 C 6.304515 5.854502 5.307244 4.375570 2.812550 19 C 5.799547 4.950685 4.520054 3.903511 2.440594 20 C 4.869337 3.899453 3.187474 2.689090 1.467800 21 C 5.471867 4.787243 2.599104 1.467586 1.586040 22 C 6.607369 6.172967 3.887437 2.619801 2.679879 23 C 8.505729 8.405340 6.089167 4.793030 4.887761 24 C 8.792853 8.376992 6.049978 4.835029 4.714225 25 C 10.190599 9.648027 7.335102 6.190039 5.939819 26 C 11.280836 10.866043 8.499026 7.333462 7.180801 27 C 12.570753 12.058847 9.709664 8.584822 8.346700 28 C 12.874729 12.167458 9.904994 8.852596 8.465609 29 C 11.940606 11.100762 8.933505 7.939715 7.450585 30 C 10.577306 9.797489 7.605032 6.570295 6.121274 31 C 14.269988 13.503949 11.266878 10.247663 9.819832 32 H 1.080236 3.137226 4.463162 4.871259 5.415327 33 H 3.151148 1.079554 2.875936 4.062143 4.425995 34 H 5.111436 5.455359 4.160073 2.758437 2.217991 35 H 7.358000 6.902354 6.352156 5.383918 3.811577 36 H 5.944022 4.883075 2.756829 2.175856 2.211830 37 H 9.280393 9.329728 7.031199 5.733945 5.865833 38 H 11.216995 10.979230 8.583603 7.387427 7.379620 39 H 13.424739 12.994854 10.614506 9.476342 9.296436 40 H 12.362273 11.380600 9.328314 8.420044 7.829706 41 H 9.898651 8.991839 6.910828 5.949490 5.391829 42 H 4.146412 2.666619 1.086123 2.177527 2.913909 43 H 3.904317 3.175806 1.092841 2.119794 3.566065 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412487 1.446708 0.000000 19 C 2.781829 2.387770 1.353005 0.000000 20 C 2.439716 2.728371 2.347078 1.338353 0.000000 21 C 2.639223 3.739872 4.070961 3.655334 2.644571 22 C 3.098694 4.144559 4.660745 4.595714 3.858127 23 C 4.749003 5.604967 6.334477 6.635161 6.124398 24 C 4.811353 5.542597 5.966537 6.145778 5.721600 25 C 6.043891 6.588821 6.820057 7.022996 6.761714 26 C 7.161116 7.706940 8.047570 8.346219 8.090283 27 C 8.347389 8.780857 8.986787 9.287661 9.134549 28 C 8.575500 8.889690 8.868458 9.090765 9.046364 29 C 7.677480 7.950030 7.780005 7.900282 7.887742 30 C 6.370609 6.748783 6.679291 6.776456 6.657883 31 C 9.930752 10.168069 10.061265 10.287477 10.318119 32 H 5.552640 6.185709 6.879070 6.532155 5.709973 33 H 5.514294 6.117219 6.007250 4.923587 3.922162 34 H 1.082048 2.112146 3.396918 3.863787 3.430030 35 H 3.309498 2.182003 1.088730 2.160648 3.326696 36 H 3.478091 4.393585 4.389297 3.711913 2.709434 37 H 5.579433 6.380664 7.197247 7.603374 7.135741 38 H 7.264165 7.900893 8.421303 8.772884 8.435982 39 H 9.232920 9.676642 9.953468 10.304622 10.143001 40 H 8.135169 8.303244 7.946323 7.991411 8.076060 41 H 5.778107 6.115947 5.891628 5.864409 5.767002 42 H 4.308440 5.250510 5.277282 4.279112 2.972925 43 H 4.677032 5.874037 6.294270 5.557455 4.223577 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889245 2.423843 0.000000 24 C 3.612437 2.217129 1.367465 0.000000 25 C 4.864652 3.588804 2.539608 1.475929 0.000000 26 C 6.093725 4.721147 3.028616 2.508381 1.400587 27 C 7.279496 5.973865 4.409864 3.779599 2.421906 28 C 7.451411 6.309434 5.209329 4.270313 2.794514 29 C 6.492427 5.521800 4.950461 3.765376 2.422025 30 C 5.132784 4.136959 3.768380 2.486256 1.400035 31 C 8.829591 7.727412 6.620466 5.705549 4.229765 32 H 6.297069 7.320497 9.048926 9.455300 10.881071 33 H 5.004222 6.457178 8.793346 8.604232 9.780480 34 H 2.955118 3.066139 4.302754 4.668302 5.993372 35 H 4.916742 5.316801 6.744140 6.290436 6.954427 36 H 1.085129 2.129937 4.480062 3.913379 4.952073 37 H 4.931857 3.482863 1.080094 2.211294 2.943430 38 H 6.288293 4.840432 2.737658 2.738088 2.162678 39 H 8.220282 6.865249 5.071072 4.653252 3.404501 40 H 6.953444 6.157569 5.889783 4.632795 3.404733 41 H 4.484258 3.744123 4.035073 2.678955 2.147579 42 H 2.758801 4.154205 6.486343 6.218806 7.371966 43 H 3.081950 4.118637 6.094774 6.157280 7.448118 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425787 1.399147 0.000000 30 C 2.413178 2.788117 2.407902 1.386031 0.000000 31 C 3.719964 2.453899 1.435252 2.454242 3.720515 32 H 11.914078 13.229641 13.601015 12.716236 11.343634 33 H 11.051722 12.176293 12.170684 11.035448 9.787397 34 H 6.966130 8.225412 8.627653 7.874423 6.548865 35 H 8.135560 8.953874 8.742994 7.663936 6.696134 36 H 6.254263 7.324227 7.326309 6.256879 4.969294 37 H 2.922802 4.252812 5.282594 5.303595 4.304169 38 H 1.084274 2.131151 3.384659 3.872443 3.401986 39 H 2.146726 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156837 1.084049 2.147507 41 H 3.392628 3.871396 3.392274 2.144590 1.083313 42 H 8.612758 9.734917 9.782117 8.715268 7.447458 43 H 8.515109 9.743157 10.027386 9.145621 7.828208 31 32 33 34 35 31 C 0.000000 32 H 15.008775 0.000000 33 H 13.459424 4.166777 0.000000 34 H 10.014395 5.505111 6.080268 0.000000 35 H 9.845477 7.895550 7.002099 4.191047 0.000000 36 H 8.644363 6.866982 4.866052 3.964623 5.170724 37 H 6.622279 9.745371 9.771657 5.007314 7.547331 38 H 4.583022 11.782032 11.258093 6.909696 8.579274 39 H 2.675573 14.046874 13.148557 9.030519 9.907899 40 H 2.676266 13.178783 11.221750 8.455953 7.752289 41 H 4.596076 10.709166 8.915624 6.111838 5.938912 42 H 11.090750 5.195541 2.573251 4.784614 6.269195 43 H 11.391967 4.810905 3.530592 4.754611 7.325199 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591008 2.279989 0.000000 39 H 8.313192 4.706333 2.453949 0.000000 40 H 6.588455 6.321189 4.956458 4.302969 0.000000 41 H 4.192357 4.776072 4.296113 4.955309 2.475530 42 H 2.492067 7.491973 8.824258 10.689296 8.995063 43 H 3.226157 6.971174 8.516608 10.593748 9.603839 41 42 43 41 H 0.000000 42 H 6.655275 0.000000 43 H 7.230335 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257199 0.0643494 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7266000130 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6924563169 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000011 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2473. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2998 2906. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3021. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3295 2691. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001515 -0.000000086 0.000000019 2 9 -0.000000249 -0.000001650 -0.000000121 3 9 -0.000001138 0.000001017 0.000000191 4 8 0.000001201 0.000000503 -0.000000235 5 1 0.000001156 0.000001138 0.000000276 6 7 0.000000048 0.000002079 0.000000364 7 7 0.000000180 0.000001540 0.000000080 8 7 0.000000649 0.000001541 -0.000000381 9 7 0.000000257 0.000000114 -0.000000034 10 7 -0.000001307 -0.000001772 0.000000320 11 6 0.000001327 0.000001492 -0.000000288 12 6 -0.000000320 0.000002692 -0.000000237 13 6 0.000000647 0.000001738 0.000000086 14 6 0.000000976 0.000000516 0.000000212 15 6 -0.000000442 0.000000349 0.000000411 16 6 0.000000119 -0.000000545 -0.000000165 17 6 -0.000000423 -0.000001187 0.000000119 18 6 -0.000001394 -0.000000566 0.000000262 19 6 -0.000001559 -0.000000203 0.000000171 20 6 -0.000000866 0.000000003 -0.000000125 21 6 -0.000000161 0.000001015 -0.000000935 22 6 0.000000222 -0.000000111 -0.000000046 23 6 0.000000916 -0.000001030 0.000000108 24 6 0.000000420 -0.000000749 -0.000000144 25 6 0.000000145 -0.000001037 -0.000000090 26 6 0.000000370 -0.000001517 0.000000192 27 6 0.000000166 -0.000002024 -0.000000031 28 6 -0.000000630 -0.000001143 0.000000193 29 6 -0.000000871 -0.000000807 -0.000000183 30 6 -0.000000517 -0.000000268 0.000000251 31 6 -0.000000508 -0.000002067 -0.000000567 32 1 0.000001115 0.000001392 0.000000150 33 1 -0.000000631 0.000002189 0.000000171 34 1 0.000000673 -0.000000519 0.000000038 35 1 -0.000001730 -0.000001530 -0.000000059 36 1 -0.000000486 0.000000748 0.000000091 37 1 0.000001759 -0.000000983 -0.000000189 38 1 0.000001186 -0.000001103 -0.000000051 39 1 0.000000676 -0.000001775 -0.000000194 40 1 -0.000001577 -0.000001047 0.000000039 41 1 -0.000001086 -0.000000541 0.000000229 42 1 -0.000000289 0.000001899 0.000000079 43 1 0.000000460 0.000002290 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002692 RMS 0.000000931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000453 RMS 0.000000136 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 24 DE= -2.50D-11 DEPred=-4.49D-11 R= 5.57D-01 Trust test= 5.57D-01 RLast= 1.13D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00165 0.00255 0.00508 0.01030 0.01083 Eigenvalues --- 0.01230 0.01462 0.01552 0.01568 0.01789 Eigenvalues --- 0.01853 0.01875 0.01922 0.02032 0.02092 Eigenvalues --- 0.02100 0.02151 0.02157 0.02184 0.02188 Eigenvalues --- 0.02189 0.02213 0.02217 0.02226 0.02372 Eigenvalues --- 0.02396 0.02449 0.02479 0.02525 0.02615 Eigenvalues --- 0.02837 0.03165 0.03889 0.04170 0.05183 Eigenvalues --- 0.05382 0.05766 0.06078 0.06579 0.06634 Eigenvalues --- 0.07834 0.08088 0.09251 0.09919 0.12138 Eigenvalues --- 0.12968 0.15148 0.15812 0.15889 0.15959 Eigenvalues --- 0.15997 0.16001 0.16005 0.16078 0.16131 Eigenvalues --- 0.16455 0.17501 0.17820 0.19867 0.20794 Eigenvalues --- 0.21966 0.22251 0.22874 0.22935 0.23731 Eigenvalues --- 0.23801 0.24020 0.24318 0.24527 0.24929 Eigenvalues --- 0.24995 0.25026 0.25692 0.25921 0.27073 Eigenvalues --- 0.28652 0.29933 0.30455 0.31123 0.32198 Eigenvalues --- 0.32536 0.33230 0.34411 0.34661 0.34972 Eigenvalues --- 0.35064 0.35139 0.35230 0.35353 0.35409 Eigenvalues --- 0.35421 0.35448 0.35570 0.35723 0.35805 Eigenvalues --- 0.35971 0.35985 0.36706 0.40118 0.41683 Eigenvalues --- 0.42341 0.42571 0.44070 0.45812 0.46644 Eigenvalues --- 0.46696 0.47869 0.48218 0.48998 0.49444 Eigenvalues --- 0.50341 0.51175 0.51731 0.52270 0.53584 Eigenvalues --- 0.54397 0.56246 0.56667 0.58226 0.60492 Eigenvalues --- 0.64354 0.68858 1.28609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.64008068D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65334650D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05248 R20 2.06517 -0.00000 0.00000 -0.00000 -0.00000 2.06517 R21 2.97854 -0.00000 0.00000 0.00000 0.00000 2.97854 R22 2.77334 -0.00000 0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99718 -0.00000 0.00000 -0.00000 -0.00000 2.99718 R26 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04717 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86616 -0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 -0.00000 0.00000 -0.00000 -0.00000 1.94943 A9 2.00039 0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12390 -0.00000 0.00000 -0.00000 -0.00000 2.12390 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92440 -0.00000 0.00000 -0.00000 -0.00000 1.92440 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 -0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07615 0.00000 0.00000 0.00000 0.00000 2.07615 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 0.00000 0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 0.00000 0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 0.00000 0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 0.00000 0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19299 0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 -0.00000 0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A47 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A48 1.94661 -0.00000 0.00000 0.00000 0.00000 1.94661 A49 1.99233 -0.00000 0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 -0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 -0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24897 0.00000 0.00000 0.00000 0.00000 2.24897 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20791 -0.00000 0.00000 -0.00000 -0.00000 2.20791 A58 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11824 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09703 A68 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00666 0.00000 0.00000 0.00000 0.00000 0.00666 D2 3.13245 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D3 -0.00769 -0.00000 0.00000 -0.00000 -0.00000 -0.00769 D4 3.12290 0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84931 -0.00000 0.00000 -0.00001 -0.00001 -0.84932 D6 1.68035 -0.00000 0.00000 -0.00001 -0.00001 1.68034 D7 2.90254 -0.00000 0.00000 -0.00001 -0.00001 2.90253 D8 -0.00796 0.00000 0.00000 0.00001 0.00001 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00001 0.00001 -0.00074 D13 3.11801 0.00000 0.00000 0.00001 0.00001 3.11802 D14 0.00551 -0.00000 0.00000 -0.00001 -0.00001 0.00550 D15 -3.13690 -0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D17 3.13526 -0.00000 0.00000 -0.00000 -0.00000 3.13526 D18 -3.11981 -0.00000 0.00000 -0.00000 -0.00000 -3.11981 D19 0.01966 0.00000 0.00000 -0.00000 -0.00000 0.01966 D20 -0.84169 0.00000 0.00000 0.00001 0.00001 -0.84168 D21 -2.99535 0.00000 0.00000 0.00001 0.00001 -2.99534 D22 1.21489 0.00000 0.00000 0.00001 0.00001 1.21490 D23 2.27158 0.00000 0.00000 0.00001 0.00001 2.27159 D24 0.11793 0.00000 0.00000 0.00001 0.00001 0.11794 D25 -1.95501 -0.00000 0.00000 0.00001 0.00001 -1.95500 D26 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 -0.00000 0.00000 -0.00000 -0.00000 -3.13482 D30 1.17676 0.00000 0.00000 0.00001 0.00001 1.17677 D31 -1.31007 0.00000 0.00000 0.00001 0.00001 -1.31006 D32 -2.61583 0.00000 0.00000 0.00001 0.00001 -2.61582 D33 -2.99543 -0.00000 0.00000 0.00001 0.00001 -2.99542 D34 0.80092 0.00000 0.00000 0.00001 0.00001 0.80093 D35 -0.50484 0.00000 0.00000 0.00001 0.00001 -0.50483 D36 -0.89808 -0.00000 0.00000 0.00001 0.00001 -0.89807 D37 2.89827 0.00000 0.00000 0.00001 0.00001 2.89828 D38 1.59251 0.00000 0.00000 0.00001 0.00001 1.59252 D39 -0.03305 -0.00000 0.00000 -0.00000 -0.00000 -0.03306 D40 -2.58384 0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44363 -0.00000 0.00000 -0.00001 -0.00001 2.44363 D42 -0.10716 0.00000 0.00000 -0.00000 -0.00000 -0.10716 D43 0.08072 0.00000 0.00000 0.00000 0.00000 0.08073 D44 2.67714 -0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39861 0.00000 0.00000 0.00000 0.00000 -2.39861 D46 0.19781 -0.00000 0.00000 0.00000 0.00000 0.19781 D47 -2.87882 0.00000 0.00000 0.00001 0.00001 -2.87881 D48 0.27918 0.00000 0.00000 0.00001 0.00001 0.27919 D49 -0.25761 -0.00000 0.00000 0.00001 0.00001 -0.25760 D50 2.90039 -0.00000 0.00000 0.00001 0.00001 2.90040 D51 2.30479 0.00000 0.00000 0.00001 0.00001 2.30480 D52 -0.82040 0.00000 0.00000 0.00001 0.00001 -0.82038 D53 0.02714 -0.00000 0.00000 -0.00002 -0.00002 0.02713 D54 3.06913 0.00000 0.00000 -0.00001 -0.00001 3.06912 D55 -2.54456 0.00000 0.00000 -0.00001 -0.00001 -2.54457 D56 0.49742 0.00000 0.00000 -0.00001 -0.00001 0.49742 D57 1.18263 -0.00000 0.00000 -0.00002 -0.00002 1.18261 D58 -2.05857 -0.00000 0.00000 -0.00001 -0.00001 -2.05859 D59 -0.23421 0.00000 0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57214 0.00000 0.00000 -0.00000 -0.00000 -2.57214 D61 2.28110 0.00000 0.00000 0.00000 0.00000 2.28110 D62 -0.05683 0.00000 0.00000 0.00000 0.00000 -0.05683 D63 3.12940 -0.00000 0.00000 -0.00000 -0.00000 3.12940 D64 -0.20668 -0.00000 0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 0.00000 0.00000 -0.00000 -0.00000 -2.84724 D68 0.46482 -0.00000 0.00000 -0.00001 -0.00001 0.46482 D69 0.48524 -0.00000 0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 0.00000 -0.00001 -0.00001 -2.48588 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00001 0.00001 2.70798 D73 2.79024 -0.00000 0.00000 0.00001 0.00001 2.79025 D74 -0.24871 -0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05471 -0.00000 0.00000 -0.00000 -0.00000 -0.05472 D76 3.07021 -0.00000 0.00000 -0.00001 -0.00001 3.07020 D77 1.28109 0.00000 0.00000 -0.00000 -0.00000 1.28109 D78 -1.87717 -0.00000 0.00000 -0.00001 -0.00001 -1.87718 D79 -2.67216 0.00000 0.00000 -0.00000 -0.00000 -2.67217 D80 0.45276 -0.00000 0.00000 -0.00000 -0.00000 0.45276 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13897 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12190 -0.00000 0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00956 D85 -2.95245 -0.00000 0.00000 -0.00001 -0.00001 -2.95247 D86 0.18971 -0.00000 0.00000 -0.00001 -0.00001 0.18970 D87 0.19969 -0.00000 0.00000 -0.00001 -0.00001 0.19967 D88 -2.94133 -0.00000 0.00000 -0.00002 -0.00002 -2.94135 D89 -3.13206 -0.00000 0.00000 -0.00000 -0.00000 -3.13206 D90 0.02180 -0.00000 0.00000 -0.00000 -0.00000 0.02180 D91 0.00896 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12036 -0.00000 0.00000 -0.00000 -0.00000 -3.12036 D93 3.13405 0.00000 0.00000 0.00000 0.00000 3.13405 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D105 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00150 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 0.000016 0.000004 NO Predicted change in Energy=-2.159095D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721865 5.243734 7.310641 2 9 0 -1.084171 8.017544 3.886700 3 9 0 3.938028 9.708402 4.055879 4 8 0 3.114074 5.633785 4.849439 5 1 0 3.284110 5.418549 3.910695 6 7 0 5.212995 7.482192 0.928311 7 7 0 4.354732 6.046515 2.436302 8 7 0 4.959630 7.083838 3.063258 9 7 0 2.065449 7.505605 8.473202 10 7 0 -0.534476 9.408743 15.376943 11 6 0 4.530743 6.334504 1.159199 12 6 0 5.460278 7.926958 2.149592 13 6 0 4.959982 7.156805 4.514367 14 6 0 3.561071 6.918524 5.052938 15 6 0 2.448773 8.030814 4.953243 16 6 0 1.090579 7.559673 4.614056 17 6 0 0.150208 8.435764 4.211182 18 6 0 0.392243 9.854568 4.357391 19 6 0 1.681757 10.263516 4.334185 20 6 0 2.691203 9.395246 4.469519 21 6 0 3.116244 7.540150 6.305742 22 6 0 2.335019 6.873573 7.367701 23 6 0 1.062644 5.467356 8.877216 24 6 0 1.343742 6.721190 9.345025 25 6 0 0.941888 7.282059 10.649750 26 6 0 0.408285 6.470582 11.658916 27 6 0 0.024808 7.012424 12.875034 28 6 0 0.177336 8.385452 13.100727 29 6 0 0.715954 9.205975 12.103608 30 6 0 1.093831 8.652899 10.890184 31 6 0 -0.216252 8.951390 14.359595 32 1 0 4.154028 5.693285 0.375724 33 1 0 5.983913 8.833266 2.413878 34 1 0 0.855405 6.507611 4.707249 35 1 0 -0.445300 10.491105 4.637884 36 1 0 3.761097 8.312991 6.711188 37 1 0 0.503707 4.675688 9.354138 38 1 0 0.298538 5.402872 11.505282 39 1 0 -0.386058 6.376929 13.651070 40 1 0 0.834727 10.268858 12.280625 41 1 0 1.511335 9.282104 10.113423 42 1 0 5.357509 8.124303 4.806912 43 1 0 5.603522 6.368656 4.913087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224101 0.000000 3 F 5.952992 5.301896 0.000000 4 O 2.854453 4.922848 4.232156 0.000000 5 H 3.745771 5.083033 4.341835 0.977998 0.000000 6 N 7.611361 6.978034 4.045149 4.816360 4.107777 7 N 5.597823 5.964082 4.025679 2.744596 1.927280 8 N 5.648838 6.170688 2.986185 2.949436 2.509722 9 N 2.566254 5.587323 5.279357 4.211292 5.163081 10 N 9.354336 11.587204 12.176190 11.763952 12.727062 11 C 6.849804 6.465225 4.486118 4.014452 3.156548 12 C 6.914611 6.771674 3.020715 4.248822 3.758897 13 C 4.686619 6.137314 2.786619 2.416452 2.488876 14 C 3.359288 4.913881 2.986578 1.375416 1.905611 15 C 3.722033 3.690444 2.416081 2.489809 2.934046 16 C 3.610217 2.338424 3.610619 2.803388 3.144949 17 C 4.718666 1.343088 3.998914 4.128312 4.360645 18 C 5.634658 2.403332 3.561583 5.046334 5.314198 19 C 5.836018 3.590959 2.340164 4.873543 5.120604 20 C 5.123147 4.060934 1.350458 3.804174 4.059303 21 C 2.868387 4.870642 3.230871 2.398969 3.204001 22 C 1.742294 5.011676 4.644789 2.913013 3.868949 23 C 1.714274 6.001459 7.035595 4.523168 5.440921 24 C 2.542552 6.112987 6.605212 4.952456 5.915560 25 C 3.989083 7.098218 7.638268 6.409275 7.373841 26 C 4.705119 8.063985 8.986031 7.374991 8.331391 27 C 6.080356 9.112093 10.017938 8.709442 9.670722 28 C 6.766170 9.307257 9.884446 9.180406 10.144518 29 C 6.299503 8.495316 8.683326 8.434126 9.384234 30 C 4.982967 7.361804 7.477384 7.048903 7.998226 31 C 8.196997 10.550208 11.135425 10.608517 11.572079 32 H 7.362784 6.720703 5.450813 4.593383 3.650788 33 H 7.418091 7.265839 2.765443 4.940102 4.603226 34 H 3.020892 2.591361 4.491316 2.425980 2.778338 35 H 6.274961 2.662881 4.490537 6.025567 6.337833 36 H 3.733383 5.616194 3.004854 3.326092 4.055622 37 H 2.445908 6.601684 8.074301 5.293796 6.157399 38 H 4.432404 8.172587 9.342221 7.230547 8.160371 39 H 6.777058 9.925820 11.039209 9.501153 10.452920 40 H 7.123175 8.899919 8.808578 9.049964 9.979013 41 H 4.920198 6.863515 6.539450 6.602161 7.519550 42 H 5.271076 6.507951 2.255736 3.352237 3.524670 43 H 4.699040 6.964017 3.829175 2.596428 2.699476 6 7 8 9 10 6 N 0.000000 7 N 2.252070 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175143 6.619208 6.149932 0.000000 10 N 15.668695 14.236191 13.682735 7.618608 0.000000 11 C 1.354978 1.320950 2.090667 7.806650 15.402975 12 C 1.323061 2.200114 1.340256 7.189607 14.597794 13 C 3.609666 2.432576 1.452942 4.916539 12.379655 14 C 4.478741 2.870032 2.437647 3.778856 11.382433 15 C 4.913450 3.728957 3.282257 3.579509 10.929409 16 C 5.530373 4.205586 4.195348 3.980741 11.040816 17 C 6.108875 5.151382 5.126010 4.764259 11.228968 18 C 6.373885 5.821785 5.496613 5.025649 11.067434 19 C 5.639626 5.341334 4.740259 4.988461 11.295346 20 C 4.749669 4.256207 3.530713 4.471217 11.374405 21 C 5.772043 4.328668 3.757658 2.408993 9.955204 22 C 7.079471 5.392770 5.045892 1.301639 8.877446 23 C 9.190760 7.256627 7.183427 2.307229 7.767354 24 C 9.294693 7.566485 7.257187 1.377042 6.865470 25 C 10.620206 8.979688 8.586990 2.459619 5.389693 26 C 11.800613 10.040462 9.745571 3.737144 4.831699 27 C 13.033117 11.342325 10.983101 4.876840 3.509230 28 C 13.203842 11.689791 11.194432 5.074750 2.595181 29 C 12.168897 10.801838 10.209808 4.229922 3.509902 30 C 10.843292 9.428406 8.869449 2.846424 4.832566 31 C 14.561410 13.095691 12.565219 6.476580 1.159929 32 H 2.151036 2.100247 3.131369 8.556624 16.150024 33 H 2.150959 3.228113 2.128696 7.337060 14.521075 34 H 5.849682 4.197035 4.458634 4.079534 11.144089 35 H 7.404781 6.902293 6.580439 5.470533 10.793834 36 H 6.019958 4.874830 4.031711 2.575225 9.733855 37 H 10.052284 8.035298 8.076485 3.350152 7.730060 38 H 11.846847 9.955571 9.788728 4.091085 5.632998 39 H 13.944160 12.180119 11.881829 5.839017 3.491785 40 H 12.482378 11.275163 10.588627 4.862789 3.493094 41 H 10.065200 8.802961 8.150333 2.480588 5.648542 42 H 3.934049 3.307954 2.069107 4.966098 12.169258 43 H 4.155829 2.792439 2.085174 5.146361 12.506376 11 12 13 14 15 11 C 0.000000 12 C 2.093042 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054941 3.612942 1.517824 0.000000 15 C 4.648316 4.115874 2.694935 1.576177 0.000000 16 C 5.027106 5.030184 3.891596 2.589791 1.477062 17 C 5.737506 5.718906 4.986140 3.826821 2.449090 18 C 6.304480 5.854489 5.307241 4.375570 2.812550 19 C 5.799516 4.950674 4.520053 3.903511 2.440595 20 C 4.869318 3.899450 3.187473 2.689089 1.467800 21 C 5.471863 4.787243 2.599105 1.467585 1.586039 22 C 6.607367 6.172968 3.887438 2.619800 2.679879 23 C 8.505730 8.405341 6.089166 4.793029 4.887763 24 C 8.792852 8.376993 6.049976 4.835028 4.714229 25 C 10.190598 9.648027 7.335100 6.190038 5.939825 26 C 11.280835 10.866044 8.499025 7.333461 7.180805 27 C 12.570752 12.058848 9.709662 8.584821 8.346705 28 C 12.874728 12.167459 9.904991 8.852595 8.465617 29 C 11.940605 11.100763 8.933502 7.939715 7.450596 30 C 10.577305 9.797490 7.605029 6.570295 6.121284 31 C 14.269986 13.503949 11.266874 10.247662 9.819841 32 H 1.080236 3.137227 4.463162 4.871257 5.415313 33 H 3.151148 1.079554 2.875936 4.062148 4.426006 34 H 5.111432 5.455366 4.160074 2.758438 2.217991 35 H 7.357960 6.902340 6.352156 5.383922 3.811580 36 H 5.944018 4.883073 2.756830 2.175854 2.211829 37 H 9.280394 9.329729 7.031196 5.733943 5.865835 38 H 11.216993 10.979231 8.583603 7.387426 7.379621 39 H 13.424738 12.994855 10.614505 9.476340 9.296440 40 H 12.362273 11.380600 9.328310 8.420044 7.829719 41 H 9.898651 8.991840 6.910824 5.949490 5.391843 42 H 4.146413 2.666620 1.086123 2.177527 2.913915 43 H 3.904318 3.175804 1.092841 2.119793 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412487 1.446708 0.000000 19 C 2.781831 2.387771 1.353005 0.000000 20 C 2.439716 2.728370 2.347077 1.338354 0.000000 21 C 2.639224 3.739877 4.070968 3.655340 2.644570 22 C 3.098698 4.144570 4.660760 4.595725 3.858129 23 C 4.749011 5.604985 6.334499 6.635177 6.124403 24 C 4.811363 5.542620 5.966566 6.145799 5.721607 25 C 6.043905 6.588851 6.820095 7.023023 6.761724 26 C 7.161124 7.706964 8.047602 8.346242 8.090291 27 C 8.347401 8.780886 8.986825 9.287689 9.134560 28 C 8.575518 8.889729 8.868507 9.090801 9.046378 29 C 7.677503 7.950075 7.780061 7.900323 7.887759 30 C 6.370631 6.748826 6.679343 6.776494 6.657899 31 C 9.930772 10.168110 10.061316 10.287515 10.318135 32 H 5.552619 6.185669 6.879024 6.532117 5.709950 33 H 5.514303 6.117224 6.007252 4.923590 3.922170 34 H 1.082048 2.112146 3.396917 3.863788 3.430031 35 H 3.309499 2.182002 1.088730 2.160648 3.326696 36 H 3.478091 4.393590 4.389306 3.711920 2.709433 37 H 5.579442 6.380685 7.197271 7.603391 7.135746 38 H 7.264167 7.900907 8.421326 8.772901 8.435986 39 H 9.232929 9.676667 9.953502 10.304648 10.143010 40 H 8.135197 8.303295 7.946387 7.991457 8.076081 41 H 5.778135 6.115996 5.891688 5.864452 5.767022 42 H 4.308445 5.250514 5.277287 4.279119 2.972930 43 H 4.677029 5.874032 6.294269 5.557455 4.223577 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889245 2.423844 0.000000 24 C 3.612437 2.217129 1.367465 0.000000 25 C 4.864652 3.588804 2.539607 1.475929 0.000000 26 C 6.093726 4.721147 3.028614 2.508381 1.400587 27 C 7.279497 5.973865 4.409863 3.779599 2.421906 28 C 7.451412 6.309434 5.209328 4.270312 2.794513 29 C 6.492428 5.521801 4.950462 3.765376 2.422025 30 C 5.132785 4.136960 3.768382 2.486257 1.400035 31 C 8.829591 7.727411 6.620465 5.705549 4.229764 32 H 6.297064 7.320493 9.048926 9.455298 10.881069 33 H 5.004226 6.457181 8.793349 8.604235 9.780483 34 H 2.955116 3.066137 4.302755 4.668303 5.993377 35 H 4.916755 5.316824 6.744174 6.290478 6.954481 36 H 1.085129 2.129937 4.480063 3.913379 4.952073 37 H 4.931857 3.482863 1.080094 2.211294 2.943430 38 H 6.288295 4.840433 2.737654 2.738088 2.162678 39 H 8.220283 6.865249 5.071070 4.653251 3.404501 40 H 6.953445 6.157569 5.889785 4.632796 3.404733 41 H 4.484258 3.744124 4.035076 2.678956 2.147580 42 H 2.758803 4.154204 6.486340 6.218804 7.371963 43 H 3.081954 4.118639 6.094771 6.157279 7.448116 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435252 2.454241 3.720514 32 H 11.914076 13.229638 13.601012 12.716234 11.343632 33 H 11.051725 12.176296 12.170687 11.035451 9.787400 34 H 6.966129 8.225414 8.627661 7.874436 6.548877 35 H 8.135607 8.953930 8.743064 7.664014 6.696207 36 H 6.254265 7.324229 7.326309 6.256877 4.969291 37 H 2.922798 4.252809 5.282594 5.303597 4.304172 38 H 1.084274 2.131151 3.384659 3.872443 3.401986 39 H 2.146726 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612756 9.734915 9.782114 8.715263 7.447453 43 H 8.515109 9.743156 10.027383 9.145616 7.828204 31 32 33 34 35 31 C 0.000000 32 H 15.008772 0.000000 33 H 13.459427 4.166778 0.000000 34 H 10.014404 5.505102 6.080282 0.000000 35 H 9.845550 7.895499 7.002101 4.191047 0.000000 36 H 8.644362 6.866976 4.866053 3.964621 5.170740 37 H 6.622279 9.745371 9.771659 5.007316 7.547367 38 H 4.583022 11.782029 11.258096 6.909689 8.579310 39 H 2.675573 14.046870 13.148560 9.030517 9.907950 40 H 2.676266 13.178782 11.221753 8.455970 7.752377 41 H 4.596075 10.709166 8.915627 6.111855 5.938992 42 H 11.090746 5.195542 2.573252 4.784619 6.269204 43 H 11.391962 4.810907 3.530587 4.754608 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591012 2.279981 0.000000 39 H 8.313194 4.706329 2.453949 0.000000 40 H 6.588451 6.321191 4.956458 4.302970 0.000000 41 H 4.192351 4.776076 4.296113 4.955310 2.475530 42 H 2.492068 7.491970 8.824259 10.689294 8.995057 43 H 3.226164 6.971168 8.516609 10.593748 9.603833 41 42 43 41 H 0.000000 42 H 6.655269 0.000000 43 H 7.230330 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257197 0.0643493 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7264374792 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6922937834 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000010 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2300. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3243 239. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2300. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2500 1723. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001292 -0.000000265 -0.000000053 2 9 -0.000000146 -0.000001667 0.000000055 3 9 -0.000001138 0.000001049 0.000000004 4 8 0.000001318 0.000000665 -0.000000342 5 1 0.000001112 0.000000903 0.000000086 6 7 0.000000474 0.000002060 -0.000000078 7 7 0.000001233 0.000001155 0.000000199 8 7 0.000000229 0.000001635 -0.000000181 9 7 0.000000136 0.000000052 0.000000094 10 7 -0.000001237 -0.000001743 0.000000306 11 6 0.000000507 0.000002036 0.000000143 12 6 -0.000000415 0.000002239 -0.000000252 13 6 0.000000327 0.000001848 -0.000000094 14 6 0.000000640 0.000000333 0.000000198 15 6 -0.000000137 0.000000326 0.000000422 16 6 -0.000000034 -0.000000510 -0.000000204 17 6 -0.000000532 -0.000001271 -0.000000066 18 6 -0.000001307 -0.000000401 0.000000011 19 6 -0.000001718 -0.000000200 0.000000226 20 6 -0.000000850 0.000000169 0.000000163 21 6 -0.000000075 0.000001151 -0.000000803 22 6 0.000000409 -0.000000154 0.000000096 23 6 0.000001146 -0.000000871 -0.000000065 24 6 0.000000467 -0.000000668 -0.000000069 25 6 0.000000185 -0.000000932 -0.000000102 26 6 0.000000494 -0.000001386 0.000000060 27 6 0.000000249 -0.000001593 0.000000073 28 6 -0.000000599 -0.000001179 0.000000236 29 6 -0.000001018 -0.000000985 0.000000073 30 6 -0.000000587 -0.000000581 0.000000140 31 6 -0.000000647 -0.000002154 -0.000000626 32 1 0.000001189 0.000001412 0.000000073 33 1 -0.000000653 0.000002331 0.000000167 34 1 0.000000686 -0.000000648 -0.000000065 35 1 -0.000001638 -0.000001585 0.000000168 36 1 -0.000000491 0.000000835 0.000000216 37 1 0.000001682 -0.000000999 -0.000000207 38 1 0.000001188 -0.000001175 -0.000000071 39 1 0.000000666 -0.000001762 -0.000000170 40 1 -0.000001610 -0.000001057 0.000000048 41 1 -0.000001069 -0.000000527 0.000000111 42 1 -0.000000333 0.000001919 0.000000073 43 1 0.000000607 0.000002196 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002331 RMS 0.000000921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000490 RMS 0.000000101 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 25 DE= -4.32D-11 DEPred=-2.16D-11 R= 2.00D+00 Trust test= 2.00D+00 RLast= 6.81D-05 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 0 1 0 Eigenvalues --- 0.00164 0.00242 0.00572 0.01026 0.01084 Eigenvalues --- 0.01256 0.01462 0.01507 0.01587 0.01788 Eigenvalues --- 0.01854 0.01881 0.01907 0.02028 0.02096 Eigenvalues --- 0.02100 0.02151 0.02157 0.02178 0.02186 Eigenvalues --- 0.02192 0.02212 0.02217 0.02231 0.02347 Eigenvalues --- 0.02408 0.02450 0.02472 0.02524 0.02614 Eigenvalues --- 0.02783 0.03143 0.04006 0.04172 0.05120 Eigenvalues --- 0.05428 0.05765 0.06113 0.06535 0.06690 Eigenvalues --- 0.07876 0.08132 0.09261 0.09975 0.12124 Eigenvalues --- 0.12911 0.15131 0.15817 0.15881 0.15958 Eigenvalues --- 0.15996 0.16000 0.16004 0.16074 0.16090 Eigenvalues --- 0.16441 0.17517 0.17853 0.19780 0.20785 Eigenvalues --- 0.21978 0.22264 0.22808 0.22932 0.23728 Eigenvalues --- 0.23822 0.24012 0.24322 0.24539 0.24941 Eigenvalues --- 0.24978 0.25012 0.25635 0.25927 0.27200 Eigenvalues --- 0.28746 0.29864 0.30450 0.31171 0.32271 Eigenvalues --- 0.32891 0.33211 0.34406 0.34698 0.34982 Eigenvalues --- 0.35070 0.35142 0.35235 0.35351 0.35401 Eigenvalues --- 0.35431 0.35452 0.35567 0.35728 0.35808 Eigenvalues --- 0.35976 0.35988 0.36840 0.40127 0.41444 Eigenvalues --- 0.42224 0.42555 0.44062 0.45814 0.46425 Eigenvalues --- 0.46656 0.47869 0.48173 0.48967 0.49285 Eigenvalues --- 0.50345 0.50679 0.51282 0.52209 0.53321 Eigenvalues --- 0.54428 0.56307 0.56667 0.58156 0.60603 Eigenvalues --- 0.64331 0.69835 1.28556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.02734592D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63741316D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05248 -0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 -0.00000 0.00000 -0.00000 -0.00000 2.06517 R21 2.97854 -0.00000 0.00000 -0.00000 -0.00000 2.97854 R22 2.77333 0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 -0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 0.00000 -0.00000 -0.00000 2.99718 R26 2.54527 0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 0.00000 0.00000 0.00000 1.86616 A3 1.79420 -0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 0.00000 0.00000 -0.00000 -0.00000 2.27729 A8 1.94943 -0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12390 -0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92440 -0.00000 0.00000 0.00000 0.00000 1.92440 A16 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 -0.00000 -0.00000 2.00804 A24 2.11435 -0.00000 0.00000 -0.00000 -0.00000 2.11435 A25 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 -0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 0.00000 0.00000 -0.00000 -0.00000 1.95271 A29 2.07615 0.00000 0.00000 -0.00000 -0.00000 2.07615 A30 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09335 A31 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00001 0.00001 2.11886 A41 2.05895 -0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 0.00000 0.00000 -0.00001 -0.00001 2.10809 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A47 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94661 -0.00000 0.00000 -0.00000 -0.00000 1.94661 A49 1.99233 -0.00000 0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24897 0.00000 0.00000 0.00000 0.00000 2.24897 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 -0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20791 0.00000 0.00000 0.00000 0.00000 2.20791 A58 2.11824 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07706 -0.00000 0.00000 -0.00000 -0.00000 2.07706 A61 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 A68 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00666 0.00000 0.00000 0.00000 0.00000 0.00666 D2 3.13244 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 -0.00000 -0.00000 3.12291 D5 -0.84932 -0.00000 0.00000 0.00000 0.00000 -0.84932 D6 1.68034 -0.00000 0.00000 0.00000 0.00000 1.68034 D7 2.90253 -0.00000 0.00000 0.00000 0.00000 2.90253 D8 -0.00796 -0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11802 -0.00000 0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13526 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01966 0.00000 0.00000 0.00000 0.00000 0.01967 D20 -0.84168 -0.00000 0.00000 -0.00001 -0.00001 -0.84169 D21 -2.99534 -0.00000 0.00000 -0.00000 -0.00000 -2.99535 D22 1.21490 -0.00000 0.00000 -0.00000 -0.00000 1.21490 D23 2.27159 -0.00000 0.00000 -0.00001 -0.00001 2.27159 D24 0.11794 -0.00000 0.00000 -0.00001 -0.00001 0.11793 D25 -1.95500 -0.00000 0.00000 -0.00001 -0.00001 -1.95501 D26 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17677 -0.00000 0.00000 -0.00001 -0.00001 1.17677 D31 -1.31006 -0.00000 0.00000 -0.00001 -0.00001 -1.31007 D32 -2.61582 0.00000 0.00000 -0.00001 -0.00001 -2.61583 D33 -2.99542 -0.00000 0.00000 -0.00001 -0.00001 -2.99543 D34 0.80093 -0.00000 0.00000 -0.00001 -0.00001 0.80092 D35 -0.50483 0.00000 0.00000 -0.00001 -0.00001 -0.50484 D36 -0.89807 -0.00000 0.00000 -0.00001 -0.00001 -0.89808 D37 2.89828 -0.00000 0.00000 -0.00001 -0.00001 2.89828 D38 1.59252 0.00000 0.00000 -0.00001 -0.00001 1.59252 D39 -0.03306 -0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 -0.00000 0.00000 -0.00000 -0.00000 -2.58384 D41 2.44363 -0.00000 0.00000 0.00000 0.00000 2.44363 D42 -0.10716 0.00000 0.00000 0.00000 0.00000 -0.10716 D43 0.08073 0.00000 0.00000 0.00000 0.00000 0.08073 D44 2.67714 -0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39861 -0.00000 0.00000 0.00000 0.00000 -2.39861 D46 0.19781 -0.00000 0.00000 -0.00000 -0.00000 0.19781 D47 -2.87881 0.00000 0.00000 -0.00002 -0.00002 -2.87882 D48 0.27919 0.00000 0.00000 -0.00001 -0.00001 0.27918 D49 -0.25760 -0.00000 0.00000 -0.00001 -0.00001 -0.25761 D50 2.90040 -0.00000 0.00000 -0.00001 -0.00001 2.90039 D51 2.30480 -0.00000 0.00000 -0.00002 -0.00002 2.30478 D52 -0.82038 -0.00000 0.00000 -0.00002 -0.00002 -0.82040 D53 0.02713 0.00000 0.00000 0.00002 0.00002 0.02715 D54 3.06912 0.00000 0.00000 0.00002 0.00002 3.06914 D55 -2.54457 0.00000 0.00000 0.00002 0.00002 -2.54455 D56 0.49742 0.00000 0.00000 0.00002 0.00002 0.49743 D57 1.18261 0.00000 0.00000 0.00003 0.00003 1.18264 D58 -2.05859 0.00000 0.00000 0.00002 0.00002 -2.05856 D59 -0.23421 -0.00000 0.00000 0.00001 0.00001 -0.23420 D60 -2.57214 0.00000 0.00000 0.00001 0.00001 -2.57214 D61 2.28110 -0.00000 0.00000 -0.00000 -0.00000 2.28110 D62 -0.05683 0.00000 0.00000 -0.00000 -0.00000 -0.05683 D63 3.12940 0.00000 0.00000 0.00000 0.00000 3.12940 D64 -0.20668 -0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46482 0.00000 0.00000 0.00001 0.00001 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48525 D70 -2.48588 0.00000 0.00000 0.00001 0.00001 -2.48587 D71 -0.25182 -0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 0.00000 -0.00001 -0.00001 2.70798 D73 2.79025 -0.00000 0.00000 -0.00001 -0.00001 2.79024 D74 -0.24871 -0.00000 0.00000 -0.00001 -0.00001 -0.24872 D75 -0.05472 -0.00000 0.00000 -0.00001 -0.00001 -0.05473 D76 3.07020 -0.00000 0.00000 -0.00001 -0.00001 3.07020 D77 1.28109 0.00000 0.00000 -0.00001 -0.00001 1.28107 D78 -1.87718 0.00000 0.00000 -0.00001 -0.00001 -1.87719 D79 -2.67217 -0.00000 0.00000 -0.00001 -0.00001 -2.67218 D80 0.45276 0.00000 0.00000 -0.00001 -0.00001 0.45275 D81 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D83 -3.12191 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 -0.00000 0.00000 -0.00000 -0.00000 0.00956 D85 -2.95247 -0.00000 0.00000 -0.00000 -0.00000 -2.95247 D86 0.18970 0.00000 0.00000 -0.00000 -0.00000 0.18970 D87 0.19967 0.00000 0.00000 -0.00000 -0.00000 0.19967 D88 -2.94135 0.00000 0.00000 0.00000 0.00000 -2.94134 D89 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13206 D90 0.02180 0.00000 0.00000 0.00000 0.00000 0.02180 D91 0.00896 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12036 -0.00000 0.00000 -0.00000 -0.00000 -3.12036 D93 3.13405 -0.00000 0.00000 -0.00000 -0.00000 3.13405 D94 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D102 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00438 -0.00000 0.00000 0.00000 0.00000 -0.00438 D105 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.643135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721857 5.243737 7.310634 2 9 0 -1.084180 8.017549 3.886724 3 9 0 3.938016 9.708402 4.055851 4 8 0 3.114079 5.633785 4.849435 5 1 0 3.284117 5.418548 3.910691 6 7 0 5.212999 7.482185 0.928308 7 7 0 4.354753 6.046503 2.436305 8 7 0 4.959637 7.083837 3.063257 9 7 0 2.065454 7.505603 8.473200 10 7 0 -0.534479 9.408748 15.376936 11 6 0 4.530758 6.334490 1.159201 12 6 0 5.460275 7.926958 2.149587 13 6 0 4.959984 7.156812 4.514365 14 6 0 3.561073 6.918525 5.052934 15 6 0 2.448773 8.030811 4.953239 16 6 0 1.090578 7.559672 4.614053 17 6 0 0.150201 8.435766 4.211200 18 6 0 0.392236 9.854570 4.357426 19 6 0 1.681750 10.263514 4.334208 20 6 0 2.691200 9.395246 4.469517 21 6 0 3.116244 7.540151 6.305738 22 6 0 2.335020 6.873572 7.367698 23 6 0 1.062637 5.467358 8.877210 24 6 0 1.343743 6.721189 9.345022 25 6 0 0.941890 7.282058 10.649747 26 6 0 0.408279 6.470583 11.658911 27 6 0 0.024802 7.012426 12.875028 28 6 0 0.177336 8.385454 13.100722 29 6 0 0.715961 9.205975 12.103606 30 6 0 1.093839 8.652898 10.890183 31 6 0 -0.216253 8.951393 14.359589 32 1 0 4.154052 5.693262 0.375729 33 1 0 5.983900 8.833273 2.413870 34 1 0 0.855407 6.507607 4.707234 35 1 0 -0.445302 10.491102 4.637944 36 1 0 3.761094 8.312992 6.711186 37 1 0 0.503696 4.675691 9.354129 38 1 0 0.298525 5.402875 11.505276 39 1 0 -0.386071 6.376933 13.651062 40 1 0 0.834738 10.268857 12.280623 41 1 0 1.511349 9.282101 10.113423 42 1 0 5.357503 8.124314 4.806906 43 1 0 5.603529 6.368669 4.913092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224082 0.000000 3 F 5.953000 5.301890 0.000000 4 O 2.854456 4.922857 4.232157 0.000000 5 H 3.745774 5.083050 4.341832 0.977998 0.000000 6 N 7.611360 6.978059 4.045139 4.816356 4.107772 7 N 5.597826 5.964120 4.025681 2.744595 1.927279 8 N 5.648840 6.170708 2.986184 2.949435 2.509721 9 N 2.566254 5.587311 5.279374 4.211293 5.163083 10 N 9.354336 11.587173 12.176205 11.763953 12.727063 11 C 6.849803 6.465261 4.486113 4.014448 3.156543 12 C 6.914612 6.771687 3.020705 4.248819 3.758893 13 C 4.686624 6.137322 2.786623 2.416453 2.488878 14 C 3.359291 4.913885 2.986583 1.375417 1.905611 15 C 3.722029 3.690445 2.416084 2.489808 2.934046 16 C 3.610210 2.338424 3.610614 2.803391 3.144955 17 C 4.718649 1.343088 3.998909 4.128319 4.360658 18 C 5.634635 2.403333 3.561582 5.046338 5.314211 19 C 5.835999 3.590956 2.340164 4.873543 5.120610 20 C 5.123143 4.060934 1.350458 3.804175 4.059306 21 C 2.868388 4.870636 3.230884 2.398969 3.204002 22 C 1.742294 5.011665 4.644802 2.913015 3.868950 23 C 1.714274 6.001437 7.035606 4.523171 5.440924 24 C 2.542552 6.112968 6.605227 4.952458 5.915562 25 C 3.989083 7.098196 7.638284 6.409277 7.373844 26 C 4.705120 8.063958 8.986047 7.374995 8.331394 27 C 6.080357 9.112064 10.017955 8.709445 9.670725 28 C 6.766170 9.307230 9.884463 9.180407 10.144520 29 C 6.299503 8.495293 8.683342 8.434127 9.384235 30 C 4.982967 7.361784 7.477401 7.048904 7.998227 31 C 8.196997 10.550178 11.135441 10.608519 11.572081 32 H 7.362782 6.720749 5.450809 4.593379 3.650783 33 H 7.418092 7.265842 2.765429 4.940099 4.603222 34 H 3.020893 2.591362 4.491310 2.425982 2.778338 35 H 6.274925 2.662885 4.490537 6.025566 6.337844 36 H 3.733384 5.616186 3.004875 3.326093 4.055624 37 H 2.445908 6.601658 8.074310 5.293800 6.157401 38 H 4.432406 8.172559 9.342237 7.230552 8.160375 39 H 6.777059 9.925788 11.039225 9.501156 10.452923 40 H 7.123174 8.899897 8.808594 9.049964 9.979014 41 H 4.920196 6.863501 6.539467 6.602161 7.519550 42 H 5.271082 6.507950 2.255740 3.352238 3.524671 43 H 4.699049 6.964028 3.829179 2.596433 2.699483 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175145 6.619212 6.149933 0.000000 10 N 15.668695 14.236194 13.682734 7.618607 0.000000 11 C 1.354978 1.320950 2.090666 7.806652 15.402976 12 C 1.323061 2.200114 1.340256 7.189606 14.597792 13 C 3.609666 2.432576 1.452942 4.916537 12.379652 14 C 4.478740 2.870035 2.437648 3.778857 11.382432 15 C 4.913452 3.728967 3.282260 3.579512 10.929408 16 C 5.530378 4.205604 4.195355 3.980744 11.040812 17 C 6.108897 5.151416 5.126027 4.764247 11.228942 18 C 6.373917 5.821823 5.496634 5.025625 11.067392 19 C 5.639652 5.341364 4.740275 4.988443 11.295315 20 C 4.749678 4.256224 3.530720 4.471218 11.374400 21 C 5.772044 4.328672 3.757660 2.408993 9.955203 22 C 7.079472 5.392773 5.045893 1.301639 8.877445 23 C 9.190760 7.256630 7.183429 2.307229 7.767354 24 C 9.294694 7.566489 7.257188 1.377042 6.865470 25 C 10.620207 8.979692 8.586991 2.459619 5.389693 26 C 11.800615 10.040466 9.745574 3.737144 4.831699 27 C 13.033119 11.342329 10.983103 4.876840 3.509230 28 C 13.203843 11.689795 11.194433 5.074750 2.595180 29 C 12.168898 10.801841 10.209807 4.229922 3.509901 30 C 10.843293 9.428410 8.869449 2.846423 4.832565 31 C 14.561410 13.095694 12.565219 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556627 16.150027 33 H 2.150959 3.228113 2.128696 7.337058 14.521071 34 H 5.849675 4.197042 4.458633 4.079548 11.144099 35 H 7.404820 6.902333 6.580460 5.470493 10.793767 36 H 6.019962 4.874835 4.031714 2.575222 9.733851 37 H 10.052284 8.035301 8.076488 3.350153 7.730060 38 H 11.846849 9.955575 9.788732 4.091086 5.632998 39 H 13.944162 12.180122 11.881832 5.839017 3.491786 40 H 12.482379 11.275167 10.588625 4.862788 3.493092 41 H 10.065201 8.802965 8.150332 2.480587 5.648541 42 H 3.934048 3.307954 2.069107 4.966096 12.169254 43 H 4.155831 2.792437 2.085174 5.146355 12.506369 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054941 3.612940 1.517824 0.000000 15 C 4.648322 4.115871 2.694933 1.576176 0.000000 16 C 5.027118 5.030184 3.891599 2.589794 1.477063 17 C 5.737538 5.718918 4.986145 3.826824 2.449091 18 C 6.304520 5.854508 5.307245 4.375571 2.812550 19 C 5.799547 4.950689 4.520053 3.903508 2.440592 20 C 4.869332 3.899452 3.187472 2.689089 1.467801 21 C 5.471866 4.787243 2.599105 1.467586 1.586038 22 C 6.607368 6.172968 3.887438 2.619801 2.679879 23 C 8.505730 8.405341 6.089169 4.793031 4.887761 24 C 8.792854 8.376993 6.049976 4.835030 4.714229 25 C 10.190600 9.648027 7.335099 6.190040 5.939826 26 C 11.280836 10.866045 8.499027 7.333464 7.180805 27 C 12.570754 12.058849 9.709663 8.584823 8.346705 28 C 12.874730 12.167458 9.904989 8.852596 8.465617 29 C 11.940607 11.100761 8.933497 7.939714 7.450596 30 C 10.577308 9.797488 7.605025 6.570294 6.121286 31 C 14.269988 13.503948 11.266872 10.247662 9.819840 32 H 1.080236 3.137227 4.463162 4.871257 5.415322 33 H 3.151148 1.079554 2.875936 4.062144 4.425999 34 H 5.111430 5.455358 4.160075 2.758440 2.217992 35 H 7.358006 6.902362 6.352155 5.383917 3.811576 36 H 5.944022 4.883075 2.756830 2.175856 2.211829 37 H 9.280393 9.329729 7.031201 5.733946 5.865832 38 H 11.216995 10.979234 8.583608 7.387430 7.379621 39 H 13.424739 12.994856 10.614507 9.476343 9.296439 40 H 12.362275 11.380597 9.328304 8.420043 7.829720 41 H 9.898654 8.991837 6.910818 5.949489 5.391845 42 H 4.146412 2.666619 1.086123 2.177527 2.913909 43 H 3.904318 3.175806 1.092841 2.119794 3.566064 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781827 2.387768 1.353004 0.000000 20 C 2.439716 2.728370 2.347079 1.338353 0.000000 21 C 2.639223 3.739870 4.070955 3.655326 2.644569 22 C 3.098698 4.144559 4.660740 4.595708 3.858128 23 C 4.749006 5.604965 6.334470 6.635155 6.124399 24 C 4.811363 5.542604 5.966537 6.145777 5.721605 25 C 6.043904 6.588832 6.820062 7.022999 6.761722 26 C 7.161122 7.706942 8.047565 8.346216 8.090288 27 C 8.347398 8.780862 8.986787 9.287661 9.134556 28 C 8.575516 8.889707 8.868468 9.090773 9.046374 29 C 7.677503 7.950056 7.780024 7.900296 7.887756 30 C 6.370633 6.748809 6.679310 6.776469 6.657897 31 C 9.930769 10.168086 10.061275 10.287485 10.318130 32 H 5.552635 6.185708 6.879074 6.532154 5.709967 33 H 5.514297 6.117226 6.007260 4.923595 3.922165 34 H 1.082048 2.112146 3.396918 3.863784 3.430029 35 H 3.309498 2.182003 1.088730 2.160648 3.326697 36 H 3.478091 4.393581 4.389289 3.711904 2.709433 37 H 5.579435 6.380662 7.197239 7.603367 7.135741 38 H 7.264163 7.900885 8.421290 8.772875 8.435983 39 H 9.232924 9.676641 9.953462 10.304619 10.143006 40 H 8.135197 8.303277 7.946351 7.991431 8.076077 41 H 5.778138 6.115983 5.891659 5.864430 5.767021 42 H 4.308442 5.250511 5.277281 4.279110 2.972923 43 H 4.677033 5.874038 6.294271 5.557452 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588804 2.539608 1.475929 0.000000 26 C 6.093727 4.721148 3.028615 2.508381 1.400587 27 C 7.279497 5.973866 4.409863 3.779599 2.421906 28 C 7.451411 6.309434 5.209328 4.270312 2.794513 29 C 6.492426 5.521800 4.950462 3.765376 2.422025 30 C 5.132783 4.136959 3.768382 2.486257 1.400035 31 C 8.829590 7.727411 6.620464 5.705548 4.229764 32 H 6.297067 7.320495 9.048926 9.455300 10.881071 33 H 5.004224 6.457180 8.793348 8.604233 9.780481 34 H 2.955122 3.066147 4.302762 4.668315 5.993389 35 H 4.916732 5.316792 6.744128 6.290431 6.954427 36 H 1.085129 2.129936 4.480063 3.913377 4.952070 37 H 4.931858 3.482863 1.080094 2.211294 2.943431 38 H 6.288297 4.840435 2.737656 2.738088 2.162678 39 H 8.220284 6.865250 5.071070 4.653252 3.404501 40 H 6.953442 6.157568 5.889785 4.632795 3.404733 41 H 4.484256 3.744123 4.035076 2.678956 2.147580 42 H 2.758802 4.154205 6.486344 6.218805 7.371962 43 H 3.081951 4.118637 6.094776 6.157276 7.448112 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914078 13.229641 13.601016 12.716239 11.343637 33 H 11.051726 12.176295 12.170684 11.035446 9.787396 34 H 6.966140 8.225424 8.627672 7.874449 6.548891 35 H 8.135549 8.953867 8.743001 7.663955 6.696152 36 H 6.254264 7.324227 7.326305 6.256872 4.969286 37 H 2.922800 4.252810 5.282595 5.303597 4.304172 38 H 1.084274 2.131150 3.384658 3.872444 3.401986 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612759 9.734916 9.782112 8.715258 7.447449 43 H 8.515109 9.743154 10.027377 9.145606 7.828194 31 32 33 34 35 31 C 0.000000 32 H 15.008776 0.000000 33 H 13.459423 4.166778 0.000000 34 H 10.014415 5.505103 6.080271 0.000000 35 H 9.845484 7.895556 7.002110 4.191047 0.000000 36 H 8.644358 6.866981 4.866054 3.964626 5.170712 37 H 6.622279 9.745370 9.771659 5.007320 7.547318 38 H 4.583021 11.782030 11.258099 6.909698 8.579253 39 H 2.675573 14.046872 13.148560 9.030526 9.907886 40 H 2.676265 13.178787 11.221746 8.455983 7.752319 41 H 4.596075 10.709171 8.915620 6.111870 5.938943 42 H 11.090743 5.195541 2.573250 4.784616 6.269193 43 H 11.391955 4.810906 3.530590 4.754613 7.325197 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591014 2.279983 0.000000 39 H 8.313194 4.706330 2.453948 0.000000 40 H 6.588444 6.321191 4.956458 4.302970 0.000000 41 H 4.192344 4.776076 4.296114 4.955310 2.475529 42 H 2.492068 7.491975 8.824265 10.689298 8.995050 43 H 3.226159 6.971175 8.516614 10.593749 9.603820 41 42 43 41 H 0.000000 42 H 6.655261 0.000000 43 H 7.230316 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257197 0.0643493 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7265103586 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6923666600 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1750. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 3448 2680. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1750. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2248 2157. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001436 -0.000000266 -0.000000124 2 9 -0.000000172 -0.000001696 -0.000000078 3 9 -0.000001133 0.000001159 0.000000116 4 8 0.000001269 0.000000651 -0.000000154 5 1 0.000001257 0.000000903 0.000000096 6 7 0.000000117 0.000002147 0.000000193 7 7 0.000000518 0.000001506 -0.000000014 8 7 0.000000530 0.000001697 0.000000042 9 7 0.000000097 -0.000000038 -0.000000091 10 7 -0.000001168 -0.000001910 0.000000114 11 6 0.000001062 0.000001590 -0.000000063 12 6 -0.000000165 0.000002174 -0.000000315 13 6 0.000000376 0.000001821 -0.000000064 14 6 0.000000376 0.000000495 0.000000181 15 6 -0.000000272 0.000000484 -0.000000039 16 6 0.000000112 -0.000000474 0.000000035 17 6 -0.000000606 -0.000001255 0.000000143 18 6 -0.000001282 -0.000000909 0.000000051 19 6 -0.000001369 0.000000057 -0.000000016 20 6 -0.000001121 0.000000094 0.000000354 21 6 0.000000055 0.000000763 -0.000000392 22 6 0.000000204 0.000000007 0.000000080 23 6 0.000001181 -0.000000777 -0.000000124 24 6 0.000000457 -0.000000602 -0.000000042 25 6 0.000000092 -0.000000903 -0.000000057 26 6 0.000000580 -0.000001296 -0.000000049 27 6 0.000000196 -0.000001652 -0.000000058 28 6 -0.000000539 -0.000001351 0.000000064 29 6 -0.000000896 -0.000000988 -0.000000035 30 6 -0.000000642 -0.000000688 0.000000070 31 6 -0.000000822 -0.000001754 -0.000000005 32 1 0.000001120 0.000001439 -0.000000002 33 1 -0.000000659 0.000002312 0.000000143 34 1 0.000000655 -0.000000584 -0.000000019 35 1 -0.000001743 -0.000001424 0.000000008 36 1 -0.000000425 0.000000832 0.000000121 37 1 0.000001700 -0.000001040 -0.000000142 38 1 0.000001198 -0.000001235 -0.000000114 39 1 0.000000628 -0.000001765 -0.000000096 40 1 -0.000001577 -0.000001029 0.000000113 41 1 -0.000000996 -0.000000544 0.000000108 42 1 -0.000000277 0.000001952 0.000000081 43 1 0.000000645 0.000002097 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002312 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 0.000000218 RMS 0.000000074 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 26 DE= 1.18D-11 DEPred=-1.64D-11 R=-7.20D-01 Trust test=-7.20D-01 RLast= 8.10D-05 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00166 0.00243 0.00390 0.01036 0.01083 Eigenvalues --- 0.01251 0.01454 0.01545 0.01579 0.01795 Eigenvalues --- 0.01859 0.01879 0.01954 0.02021 0.02092 Eigenvalues --- 0.02100 0.02148 0.02155 0.02158 0.02186 Eigenvalues --- 0.02192 0.02212 0.02218 0.02231 0.02390 Eigenvalues --- 0.02411 0.02456 0.02473 0.02531 0.02617 Eigenvalues --- 0.02887 0.03151 0.04054 0.04244 0.05114 Eigenvalues --- 0.05475 0.05763 0.06143 0.06526 0.06684 Eigenvalues --- 0.07788 0.08121 0.09269 0.09995 0.12149 Eigenvalues --- 0.12959 0.15373 0.15853 0.15902 0.15958 Eigenvalues --- 0.15998 0.16001 0.16006 0.16080 0.16123 Eigenvalues --- 0.16464 0.17541 0.17830 0.19900 0.20817 Eigenvalues --- 0.21983 0.22261 0.22809 0.22940 0.23788 Eigenvalues --- 0.23827 0.24030 0.24342 0.24489 0.24942 Eigenvalues --- 0.24998 0.25040 0.25851 0.25937 0.27335 Eigenvalues --- 0.28740 0.30019 0.30444 0.31313 0.32255 Eigenvalues --- 0.32933 0.33242 0.34438 0.34697 0.34978 Eigenvalues --- 0.35078 0.35131 0.35233 0.35346 0.35400 Eigenvalues --- 0.35429 0.35460 0.35563 0.35729 0.35810 Eigenvalues --- 0.35977 0.35999 0.36891 0.40107 0.41276 Eigenvalues --- 0.42106 0.42549 0.44309 0.45822 0.46508 Eigenvalues --- 0.46660 0.47857 0.48155 0.49017 0.49391 Eigenvalues --- 0.50308 0.50856 0.51548 0.52236 0.53375 Eigenvalues --- 0.54429 0.56364 0.56689 0.58141 0.60541 Eigenvalues --- 0.64333 0.69996 1.28583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-9.89608488D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65896473D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05248 0.00000 0.00000 -0.00000 -0.00000 2.05248 R20 2.06517 -0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97854 0.00000 0.00000 0.00000 0.00000 2.97854 R22 2.77334 -0.00000 0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99718 -0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 -0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 -0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86616 -0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 0.00000 0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 -0.00000 0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92621 0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92440 -0.00000 0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 0.00000 -0.00000 -0.00000 1.97541 A22 2.00475 0.00000 0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 0.00000 -0.00000 -0.00000 2.00804 A24 2.11435 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 0.00000 0.00001 0.00001 2.11270 A26 2.02454 -0.00000 0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 0.00000 0.00000 -0.00000 -0.00000 2.16552 A28 1.95271 0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07615 -0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09335 0.00000 0.00000 -0.00000 -0.00000 2.09335 A31 2.09809 0.00000 0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00001 0.00001 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 0.00000 0.00000 -0.00000 -0.00000 2.16625 A40 2.11886 -0.00000 0.00000 -0.00001 -0.00001 2.11885 A41 2.05895 -0.00000 0.00000 -0.00000 -0.00000 2.05894 A42 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A43 2.10809 0.00000 0.00000 0.00001 0.00001 2.10810 A44 2.19298 -0.00000 0.00000 0.00000 0.00000 2.19299 A45 2.02696 0.00000 0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12945 A47 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A48 1.94661 -0.00000 0.00000 0.00000 0.00000 1.94661 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24897 -0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20791 -0.00000 0.00000 0.00000 0.00000 2.20791 A58 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07706 0.00000 0.00000 -0.00000 -0.00000 2.07706 A61 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09703 0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 -0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 0.00000 0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00666 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 -0.00000 0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 -0.00000 0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84932 0.00000 0.00000 -0.00001 -0.00001 -0.84933 D6 1.68034 -0.00000 0.00000 -0.00001 -0.00001 1.68033 D7 2.90253 -0.00000 0.00000 -0.00001 -0.00001 2.90252 D8 -0.00796 0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11801 0.00000 0.00000 0.00000 0.00000 3.11802 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13526 D18 -3.11981 -0.00000 0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 0.00000 -0.00000 -0.00000 0.01966 D20 -0.84169 0.00000 0.00000 0.00001 0.00001 -0.84168 D21 -2.99535 0.00000 0.00000 0.00001 0.00001 -2.99534 D22 1.21490 0.00000 0.00000 0.00001 0.00001 1.21491 D23 2.27159 0.00000 0.00000 0.00001 0.00001 2.27160 D24 0.11793 0.00000 0.00000 0.00001 0.00001 0.11794 D25 -1.95501 0.00000 0.00000 0.00001 0.00001 -1.95500 D26 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 0.00000 -0.00000 -0.00000 -3.13482 D30 1.17677 0.00000 0.00000 0.00001 0.00001 1.17678 D31 -1.31007 0.00000 0.00000 0.00002 0.00002 -1.31005 D32 -2.61583 -0.00000 0.00000 0.00001 0.00001 -2.61581 D33 -2.99543 0.00000 0.00000 0.00001 0.00001 -2.99542 D34 0.80092 0.00000 0.00000 0.00002 0.00002 0.80094 D35 -0.50484 0.00000 0.00000 0.00001 0.00001 -0.50482 D36 -0.89808 0.00000 0.00000 0.00001 0.00001 -0.89806 D37 2.89828 0.00000 0.00000 0.00002 0.00002 2.89830 D38 1.59252 0.00000 0.00000 0.00002 0.00002 1.59253 D39 -0.03306 -0.00000 0.00000 -0.00001 -0.00001 -0.03306 D40 -2.58384 0.00000 0.00000 -0.00000 -0.00000 -2.58385 D41 2.44363 -0.00000 0.00000 -0.00001 -0.00001 2.44362 D42 -0.10716 -0.00000 0.00000 -0.00001 -0.00001 -0.10716 D43 0.08073 0.00000 0.00000 0.00000 0.00000 0.08073 D44 2.67714 -0.00000 0.00000 0.00001 0.00001 2.67715 D45 -2.39861 0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19781 -0.00000 0.00000 0.00000 0.00000 0.19781 D47 -2.87882 0.00000 0.00000 0.00002 0.00002 -2.87880 D48 0.27918 0.00000 0.00000 0.00002 0.00002 0.27920 D49 -0.25761 0.00000 0.00000 0.00002 0.00002 -0.25760 D50 2.90039 0.00000 0.00000 0.00002 0.00002 2.90040 D51 2.30478 0.00000 0.00000 0.00003 0.00003 2.30481 D52 -0.82040 0.00000 0.00000 0.00002 0.00002 -0.82038 D53 0.02715 -0.00000 0.00000 -0.00003 -0.00003 0.02712 D54 3.06914 -0.00000 0.00000 -0.00003 -0.00003 3.06911 D55 -2.54455 -0.00000 0.00000 -0.00003 -0.00003 -2.54458 D56 0.49743 -0.00000 0.00000 -0.00002 -0.00002 0.49741 D57 1.18264 -0.00000 0.00000 -0.00004 -0.00004 1.18260 D58 -2.05856 -0.00000 0.00000 -0.00003 -0.00003 -2.05860 D59 -0.23420 0.00000 0.00000 -0.00001 -0.00001 -0.23421 D60 -2.57214 -0.00000 0.00000 -0.00001 -0.00001 -2.57214 D61 2.28110 0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 0.00000 0.00000 0.00000 0.00000 -0.05683 D63 3.12940 -0.00000 0.00000 -0.00001 -0.00001 3.12939 D64 -0.20668 0.00000 0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 0.00000 0.00000 -0.00001 -0.00001 -2.84725 D68 0.46482 -0.00000 0.00000 -0.00001 -0.00001 0.46481 D69 0.48525 -0.00000 0.00000 -0.00001 -0.00001 0.48524 D70 -2.48587 -0.00000 0.00000 -0.00001 -0.00001 -2.48589 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00001 0.00001 2.70798 D73 2.79024 -0.00000 0.00000 0.00002 0.00002 2.79025 D74 -0.24872 0.00000 0.00000 0.00001 0.00001 -0.24871 D75 -0.05473 -0.00000 0.00000 -0.00001 -0.00001 -0.05474 D76 3.07020 -0.00000 0.00000 -0.00001 -0.00001 3.07018 D77 1.28107 -0.00000 0.00000 -0.00001 -0.00001 1.28107 D78 -1.87719 -0.00000 0.00000 -0.00001 -0.00001 -1.87719 D79 -2.67218 0.00000 0.00000 -0.00001 -0.00001 -2.67218 D80 0.45275 -0.00000 0.00000 -0.00001 -0.00001 0.45274 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13897 0.00000 0.00000 0.00001 0.00001 3.13898 D83 -3.12191 -0.00000 0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00956 D85 -2.95247 -0.00000 0.00000 -0.00002 -0.00002 -2.95249 D86 0.18970 -0.00000 0.00000 -0.00002 -0.00002 0.18967 D87 0.19967 -0.00000 0.00000 -0.00003 -0.00003 0.19965 D88 -2.94134 -0.00000 0.00000 -0.00003 -0.00003 -2.94137 D89 -3.13206 -0.00000 0.00000 -0.00000 -0.00000 -3.13206 D90 0.02180 -0.00000 0.00000 -0.00000 -0.00000 0.02180 D91 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12036 0.00000 0.00000 -0.00000 -0.00000 -3.12036 D93 3.13405 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D105 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 0.00000 0.00000 0.00000 0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.267346D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721848 5.243743 7.310638 2 9 0 -1.084164 8.017506 3.886653 3 9 0 3.938021 9.708404 4.055890 4 8 0 3.114084 5.633786 4.849450 5 1 0 3.284117 5.418549 3.910705 6 7 0 5.212997 7.482205 0.928321 7 7 0 4.354734 6.046526 2.436310 8 7 0 4.959632 7.083848 3.063267 9 7 0 2.065445 7.505609 8.473205 10 7 0 -0.534444 9.408738 15.376962 11 6 0 4.530743 6.334518 1.159207 12 6 0 5.460280 7.926969 2.149602 13 6 0 4.959983 7.156814 4.514376 14 6 0 3.561072 6.918528 5.052945 15 6 0 2.448765 8.030809 4.953238 16 6 0 1.090579 7.559657 4.614039 17 6 0 0.150207 8.435738 4.211147 18 6 0 0.392230 9.854545 4.357347 19 6 0 1.681742 10.263504 4.334157 20 6 0 2.691192 9.395241 4.469511 21 6 0 3.116233 7.540157 6.305742 22 6 0 2.335010 6.873579 7.367702 23 6 0 1.062629 5.467364 8.877214 24 6 0 1.343736 6.721194 9.345028 25 6 0 0.941889 7.282061 10.649756 26 6 0 0.408256 6.470588 11.658910 27 6 0 0.024786 7.012429 12.875031 28 6 0 0.177353 8.385450 13.100740 29 6 0 0.716000 9.205968 12.103633 30 6 0 1.093869 8.652894 10.890206 31 6 0 -0.216228 8.951386 14.359611 32 1 0 4.154027 5.693300 0.375731 33 1 0 5.983916 8.833277 2.413889 34 1 0 0.855410 6.507594 4.707238 35 1 0 -0.445322 10.491078 4.637821 36 1 0 3.761077 8.313005 6.711188 37 1 0 0.503692 4.675695 9.354135 38 1 0 0.298477 5.402884 11.505264 39 1 0 -0.386104 6.376937 13.651057 40 1 0 0.834803 10.268846 12.280662 41 1 0 1.511396 9.282096 10.113454 42 1 0 5.357508 8.124313 4.806923 43 1 0 5.603525 6.368666 4.913096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224093 0.000000 3 F 5.952983 5.301898 0.000000 4 O 2.854453 4.922843 4.232154 0.000000 5 H 3.745769 5.083014 4.341834 0.977998 0.000000 6 N 7.611361 6.978003 4.045147 4.816362 4.107782 7 N 5.597823 5.964048 4.025673 2.744597 1.927282 8 N 5.648840 6.170669 2.986182 2.949437 2.509726 9 N 2.566254 5.587355 5.279349 4.211291 5.163079 10 N 9.354337 11.587274 12.176183 11.763951 12.727060 11 C 6.849802 6.465184 4.486112 4.014454 3.156551 12 C 6.914613 6.771654 3.020715 4.248824 3.758901 13 C 4.686624 6.137308 2.786616 2.416451 2.488878 14 C 3.359290 4.913880 2.986573 1.375417 1.905611 15 C 3.722026 3.690443 2.416080 2.489807 2.934039 16 C 3.610208 2.338424 3.610619 2.803385 3.144936 17 C 4.718659 1.343088 3.998915 4.128309 4.360629 18 C 5.634652 2.403331 3.561582 5.046331 5.314184 19 C 5.836013 3.590961 2.340164 4.873543 5.120596 20 C 5.123140 4.060935 1.350458 3.804173 4.059298 21 C 2.868387 4.870646 3.230862 2.398968 3.203999 22 C 1.742294 5.011689 4.644780 2.913012 3.868946 23 C 1.714274 6.001471 7.035586 4.523168 5.440919 24 C 2.542552 6.113017 6.605204 4.952455 5.915558 25 C 3.989083 7.098262 7.638260 6.409274 7.373840 26 C 4.705119 8.064009 8.986023 7.374991 8.331389 27 C 6.080356 9.112128 10.017931 8.709441 9.670720 28 C 6.766171 9.307319 9.884439 9.180405 10.144517 29 C 6.299505 8.495398 8.683319 8.434125 9.384233 30 C 4.982969 7.361881 7.477377 7.048902 7.998225 31 C 8.196998 10.550275 11.135418 10.608516 11.572078 32 H 7.362780 6.720652 5.450807 4.593385 3.650791 33 H 7.418094 7.265829 2.765447 4.940105 4.603231 34 H 3.020881 2.591360 4.491318 2.425978 2.778327 35 H 6.274958 2.662880 4.490536 6.025565 6.337819 36 H 3.733386 5.616198 3.004838 3.326092 4.055622 37 H 2.445907 6.601693 8.074291 5.293796 6.157396 38 H 4.432403 8.172587 9.342214 7.230548 8.160369 39 H 6.777057 9.925842 11.039201 9.501152 10.452918 40 H 7.123177 8.900019 8.808571 9.049962 9.979013 41 H 4.920200 6.863612 6.539444 6.602160 7.519550 42 H 5.271081 6.507953 2.255735 3.352236 3.524672 43 H 4.699050 6.964011 3.829172 2.596424 2.699475 6 7 8 9 10 6 N 0.000000 7 N 2.252070 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175140 6.619205 6.149929 0.000000 10 N 15.668690 14.236187 13.682729 7.618608 0.000000 11 C 1.354978 1.320950 2.090667 7.806646 15.402971 12 C 1.323061 2.200113 1.340256 7.189604 14.597788 13 C 3.609666 2.432576 1.452942 4.916538 12.379648 14 C 4.478740 2.870029 2.437646 3.778855 11.382431 15 C 4.913441 3.728943 3.282252 3.579517 10.929422 16 C 5.530357 4.205564 4.195337 3.980760 11.040848 17 C 6.108847 5.151352 5.125993 4.764286 11.229021 18 C 6.373853 5.821754 5.496595 5.025678 11.067493 19 C 5.639601 5.341311 4.740246 4.988481 11.295382 20 C 4.749656 4.256192 3.530705 4.471223 11.374418 21 C 5.772040 4.328663 3.757657 2.408992 9.955203 22 C 7.079469 5.392767 5.045891 1.301639 8.877446 23 C 9.190759 7.256627 7.183428 2.307229 7.767355 24 C 9.294691 7.566483 7.257185 1.377042 6.865471 25 C 10.620204 8.979686 8.586988 2.459619 5.389693 26 C 11.800612 10.040462 9.745573 3.737146 4.831699 27 C 13.033116 11.342324 10.983101 4.876842 3.509230 28 C 13.203838 11.689788 11.194428 5.074750 2.595180 29 C 12.168892 10.801833 10.209800 4.229921 3.509902 30 C 10.843287 9.428401 8.869442 2.846422 4.832565 31 C 14.561406 13.095687 12.565214 6.476579 1.159929 32 H 2.151036 2.100247 3.131369 8.556619 16.150021 33 H 2.150959 3.228113 2.128696 7.337058 14.521069 34 H 5.849671 4.197019 4.458626 4.079550 11.144117 35 H 7.404747 6.902262 6.580422 5.470571 10.793913 36 H 6.019954 4.874827 4.031710 2.575221 9.733847 37 H 10.052284 8.035298 8.076486 3.350153 7.730062 38 H 11.846848 9.955573 9.788734 4.091089 5.632998 39 H 13.944159 12.180118 11.881832 5.839019 3.491785 40 H 12.482371 11.275157 10.588616 4.862786 3.493094 41 H 10.065194 8.802955 8.150323 2.480583 5.648542 42 H 3.934049 3.307954 2.069108 4.966095 12.169248 43 H 4.155829 2.792441 2.085174 5.146360 12.506366 11 12 13 14 15 11 C 0.000000 12 C 2.093042 0.000000 13 C 3.481031 2.536846 0.000000 14 C 4.054938 3.612941 1.517824 0.000000 15 C 4.648301 4.115869 2.694936 1.576178 0.000000 16 C 5.027082 5.030174 3.891594 2.589791 1.477061 17 C 5.737470 5.718889 4.986135 3.826820 2.449089 18 C 6.304441 5.854470 5.307238 4.375570 2.812550 19 C 5.799487 4.950659 4.520052 3.903512 2.440597 20 C 4.869301 3.899442 3.187472 2.689088 1.467800 21 C 5.471858 4.787242 2.599108 1.467585 1.586039 22 C 6.607363 6.172967 3.887439 2.619800 2.679881 23 C 8.505728 8.405341 6.089169 4.793029 4.887762 24 C 8.792849 8.376991 6.049976 4.835028 4.714234 25 C 10.190595 9.648025 7.335098 6.190038 5.939833 26 C 11.280833 10.866045 8.499029 7.333463 7.180808 27 C 12.570749 12.058848 9.709664 8.584822 8.346710 28 C 12.874725 12.167454 9.904986 8.852594 8.465629 29 C 11.940601 11.100755 8.933490 7.939712 7.450612 30 C 10.577302 9.797483 7.605018 6.570292 6.121301 31 C 14.269983 13.503944 11.266868 10.247660 9.819853 32 H 1.080236 3.137227 4.463163 4.871253 5.415296 33 H 3.151148 1.079554 2.875936 4.062148 4.426007 34 H 5.111414 5.455361 4.160073 2.758439 2.217990 35 H 7.357919 6.902320 6.352155 5.383924 3.811581 36 H 5.944013 4.883071 2.756834 2.175853 2.211828 37 H 9.280393 9.329729 7.031199 5.733944 5.865833 38 H 11.216992 10.979236 8.583614 7.387430 7.379619 39 H 13.424735 12.994856 10.614509 9.476342 9.296442 40 H 12.362268 11.380589 9.328293 8.420040 7.829740 41 H 9.898647 8.991829 6.910807 5.949486 5.391865 42 H 4.146413 2.666620 1.086123 2.177528 2.913921 43 H 3.904320 3.175803 1.092841 2.119792 3.566068 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412487 1.446707 0.000000 19 C 2.781833 2.387772 1.353006 0.000000 20 C 2.439717 2.728370 2.347076 1.338354 0.000000 21 C 2.639226 3.739881 4.070974 3.655343 2.644568 22 C 3.098705 4.144581 4.660772 4.595732 3.858129 23 C 4.749014 5.604993 6.334508 6.635182 6.124400 24 C 4.811378 5.542645 5.966591 6.145815 5.721610 25 C 6.043926 6.588886 6.820133 7.023046 6.761731 26 C 7.161134 7.706983 8.047623 8.346256 8.090293 27 C 8.347416 8.780913 8.986856 9.287708 9.134564 28 C 8.575547 8.889777 8.868558 9.090833 9.046390 29 C 7.677543 7.950140 7.780131 7.900367 7.887777 30 C 6.370671 6.748888 6.679409 6.776536 6.657915 31 C 9.930802 10.168161 10.061372 10.287550 10.318148 32 H 5.552590 6.185625 6.878978 6.532082 5.709929 33 H 5.514300 6.117216 6.007243 4.923584 3.922170 34 H 1.082048 2.112146 3.396916 3.863790 3.430031 35 H 3.309500 2.182000 1.088730 2.160648 3.326696 36 H 3.478092 4.393592 4.389310 3.711921 2.709428 37 H 5.579443 6.380690 7.197277 7.603394 7.135742 38 H 7.264164 7.900907 8.421329 8.772903 8.435983 39 H 9.232937 9.676683 9.953522 10.304660 10.143012 40 H 8.135246 8.303375 7.946473 7.991513 8.076103 41 H 5.778187 6.116076 5.891774 5.864508 5.767045 42 H 4.308448 5.250516 5.277292 4.279124 2.972935 43 H 4.677026 5.874027 6.294267 5.557456 4.223577 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.889245 2.423844 0.000000 24 C 3.612437 2.217129 1.367465 0.000000 25 C 4.864652 3.588804 2.539608 1.475930 0.000000 26 C 6.093728 4.721149 3.028613 2.508381 1.400587 27 C 7.279498 5.973866 4.409862 3.779599 2.421906 28 C 7.451411 6.309434 5.209329 4.270313 2.794514 29 C 6.492425 5.521800 4.950464 3.765376 2.422025 30 C 5.132781 4.136958 3.768384 2.486257 1.400035 31 C 8.829590 7.727411 6.620465 5.705549 4.229764 32 H 6.297057 7.320488 9.048923 9.455294 10.881065 33 H 5.004226 6.457182 8.793350 8.604234 9.780481 34 H 2.955118 3.066142 4.302757 4.668316 5.993396 35 H 4.916764 5.316840 6.744188 6.290512 6.954531 36 H 1.085129 2.129937 4.480064 3.913377 4.952069 37 H 4.931857 3.482863 1.080094 2.211294 2.943432 38 H 6.288300 4.840436 2.737651 2.738088 2.162678 39 H 8.220286 6.865250 5.071068 4.653252 3.404501 40 H 6.953440 6.157567 5.889787 4.632796 3.404733 41 H 4.484253 3.744122 4.035079 2.678957 2.147580 42 H 2.758806 4.154206 6.486342 6.218803 7.371959 43 H 3.081960 4.118643 6.094777 6.157280 7.448114 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914072 13.229634 13.601009 12.716232 11.343630 33 H 11.051728 12.176296 12.170682 11.035441 9.787392 34 H 6.966136 8.225426 8.627686 7.874472 6.548913 35 H 8.135638 8.953972 8.743133 7.664106 6.696292 36 H 6.254268 7.324229 7.326302 6.256864 4.969277 37 H 2.922796 4.252809 5.282596 5.303601 4.304177 38 H 1.084274 2.131150 3.384658 3.872443 3.401986 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612760 9.734915 9.782106 8.715248 7.447439 43 H 8.515117 9.743160 10.027376 9.145600 7.828189 31 32 33 34 35 31 C 0.000000 32 H 15.008769 0.000000 33 H 13.459420 4.166778 0.000000 34 H 10.014431 5.505080 6.080281 0.000000 35 H 9.845625 7.895448 7.002091 4.191046 0.000000 36 H 8.644355 6.866970 4.866052 3.964622 5.170749 37 H 6.622281 9.745369 9.771661 5.007316 7.547378 38 H 4.583021 11.782025 11.258104 6.909682 8.579319 39 H 2.675573 14.046866 13.148563 9.030522 9.907980 40 H 2.676266 13.178780 11.221739 8.456015 7.752491 41 H 4.596075 10.709165 8.915613 6.111902 5.939102 42 H 11.090736 5.195542 2.573252 4.784622 6.269211 43 H 11.391954 4.810909 3.530586 4.754605 7.325203 36 37 38 39 40 36 H 0.000000 37 H 5.552095 0.000000 38 H 6.591022 2.279972 0.000000 39 H 8.313198 4.706326 2.453948 0.000000 40 H 6.588432 6.321197 4.956458 4.302970 0.000000 41 H 4.192329 4.776083 4.296114 4.955310 2.475529 42 H 2.492071 7.491972 8.824270 10.689299 8.995035 43 H 3.226174 6.971175 8.516628 10.593757 9.603808 41 42 43 41 H 0.000000 42 H 6.655247 0.000000 43 H 7.230305 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257195 0.0643492 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7264320334 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6922883325 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000022 -0.000013 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2893. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1700 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 49. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2494 1744. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001217 -0.000000298 -0.000000076 2 9 -0.000000063 -0.000001593 0.000000078 3 9 -0.000000952 0.000001210 0.000000048 4 8 0.000001469 0.000000865 -0.000000190 5 1 0.000001185 0.000000897 0.000000014 6 7 0.000000388 0.000002246 0.000000132 7 7 0.000000909 0.000001149 0.000000060 8 7 0.000000406 0.000001709 -0.000000018 9 7 0.000000174 -0.000000024 -0.000000059 10 7 -0.000001212 -0.000001800 0.000000186 11 6 0.000000727 0.000001902 0.000000281 12 6 -0.000000327 0.000002144 -0.000000638 13 6 0.000000306 0.000001942 -0.000000103 14 6 0.000000020 -0.000000323 0.000000079 15 6 0.000000064 0.000000909 0.000000558 16 6 -0.000000171 -0.000000475 -0.000000120 17 6 -0.000000449 -0.000001699 -0.000000169 18 6 -0.000001068 0.000000013 0.000000071 19 6 -0.000001731 -0.000000607 0.000000282 20 6 -0.000001371 0.000000083 -0.000000108 21 6 0.000000138 0.000001248 -0.000000780 22 6 0.000000448 -0.000000052 0.000000155 23 6 0.000001331 -0.000000921 -0.000000080 24 6 0.000000291 -0.000000658 -0.000000004 25 6 0.000000188 -0.000000917 -0.000000089 26 6 0.000000474 -0.000001338 -0.000000018 27 6 0.000000250 -0.000001686 0.000000046 28 6 -0.000000553 -0.000001252 0.000000065 29 6 -0.000000935 -0.000000954 -0.000000085 30 6 -0.000000565 -0.000000636 0.000000179 31 6 -0.000000743 -0.000001986 -0.000000188 32 1 0.000001191 0.000001422 0.000000075 33 1 -0.000000619 0.000002317 0.000000198 34 1 0.000000700 -0.000000614 -0.000000085 35 1 -0.000001686 -0.000001561 0.000000136 36 1 -0.000000530 0.000000772 0.000000285 37 1 0.000001650 -0.000000983 -0.000000169 38 1 0.000001179 -0.000001178 -0.000000077 39 1 0.000000636 -0.000001749 -0.000000131 40 1 -0.000001613 -0.000001037 0.000000096 41 1 -0.000001071 -0.000000536 0.000000090 42 1 -0.000000356 0.000001908 0.000000054 43 1 0.000000674 0.000002144 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002317 RMS 0.000000931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000106 Search for a local minimum. Step number 27 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 27 DE= -5.64D-11 DEPred=-3.27D-11 R= 1.73D+00 Trust test= 1.73D+00 RLast= 1.29D-04 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00165 0.00238 0.00395 0.01029 0.01081 Eigenvalues --- 0.01234 0.01453 0.01499 0.01583 0.01794 Eigenvalues --- 0.01865 0.01876 0.01932 0.02015 0.02094 Eigenvalues --- 0.02100 0.02151 0.02157 0.02179 0.02186 Eigenvalues --- 0.02196 0.02212 0.02219 0.02239 0.02359 Eigenvalues --- 0.02411 0.02460 0.02480 0.02529 0.02619 Eigenvalues --- 0.02823 0.03140 0.04118 0.04244 0.05044 Eigenvalues --- 0.05501 0.05762 0.06167 0.06490 0.06680 Eigenvalues --- 0.07807 0.08176 0.09254 0.09943 0.12117 Eigenvalues --- 0.12921 0.15424 0.15853 0.15915 0.15959 Eigenvalues --- 0.15996 0.16001 0.16005 0.16081 0.16150 Eigenvalues --- 0.16449 0.17569 0.17813 0.20086 0.20805 Eigenvalues --- 0.21986 0.22290 0.22855 0.22946 0.23776 Eigenvalues --- 0.23825 0.24026 0.24354 0.24547 0.24956 Eigenvalues --- 0.24989 0.25034 0.25748 0.25938 0.27488 Eigenvalues --- 0.28841 0.30001 0.30429 0.31368 0.32327 Eigenvalues --- 0.33234 0.33373 0.34450 0.34746 0.34985 Eigenvalues --- 0.35091 0.35122 0.35255 0.35349 0.35400 Eigenvalues --- 0.35430 0.35480 0.35572 0.35732 0.35839 Eigenvalues --- 0.35980 0.36012 0.37273 0.40203 0.41092 Eigenvalues --- 0.42063 0.42553 0.44289 0.45831 0.46475 Eigenvalues --- 0.46670 0.47873 0.48281 0.49006 0.49516 Eigenvalues --- 0.50378 0.50946 0.51362 0.52284 0.53284 Eigenvalues --- 0.54663 0.56377 0.56730 0.58100 0.60502 Eigenvalues --- 0.64351 0.70244 1.28602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-9.42022561D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65182273D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 -0.00000 0.00000 -0.00000 -0.00000 2.06517 R21 2.97854 0.00000 0.00000 -0.00000 -0.00000 2.97854 R22 2.77333 -0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 -0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 0.00000 -0.00000 -0.00000 2.99718 R26 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 0.00000 0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12390 -0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92439 A16 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97541 0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 0.00000 -0.00000 -0.00000 2.11435 A25 2.11270 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A31 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A32 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 0.00000 -0.00001 -0.00001 2.04220 A38 2.06090 -0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16625 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00001 0.00001 2.11886 A41 2.05894 -0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 0.00000 0.00000 -0.00001 -0.00001 2.10810 A44 2.19299 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94661 -0.00000 0.00000 -0.00000 -0.00000 1.94661 A49 1.99233 -0.00000 0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 -0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 -0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20791 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07706 -0.00000 0.00000 -0.00000 -0.00000 2.07706 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09703 A68 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 -0.00000 -0.00000 3.12291 D5 -0.84933 -0.00000 0.00000 -0.00000 -0.00000 -0.84933 D6 1.68033 -0.00000 0.00000 0.00000 0.00000 1.68033 D7 2.90252 -0.00000 0.00000 0.00000 0.00000 2.90252 D8 -0.00796 -0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11802 -0.00000 0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13526 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01966 0.00000 0.00000 0.00000 0.00000 0.01966 D20 -0.84168 -0.00000 0.00000 0.00000 0.00000 -0.84168 D21 -2.99534 0.00000 0.00000 0.00000 0.00000 -2.99533 D22 1.21491 -0.00000 0.00000 0.00000 0.00000 1.21491 D23 2.27160 0.00000 0.00000 0.00000 0.00000 2.27160 D24 0.11794 0.00000 0.00000 0.00000 0.00000 0.11794 D25 -1.95500 -0.00000 0.00000 0.00000 0.00000 -1.95500 D26 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17678 -0.00000 0.00000 -0.00000 -0.00000 1.17677 D31 -1.31005 -0.00000 0.00000 -0.00001 -0.00001 -1.31006 D32 -2.61581 0.00000 0.00000 -0.00001 -0.00001 -2.61582 D33 -2.99542 -0.00000 0.00000 -0.00000 -0.00000 -2.99542 D34 0.80094 -0.00000 0.00000 -0.00001 -0.00001 0.80093 D35 -0.50482 0.00000 0.00000 -0.00001 -0.00001 -0.50483 D36 -0.89806 -0.00000 0.00000 -0.00001 -0.00001 -0.89807 D37 2.89830 -0.00000 0.00000 -0.00001 -0.00001 2.89829 D38 1.59253 0.00000 0.00000 -0.00001 -0.00001 1.59252 D39 -0.03306 -0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58385 0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 -0.00000 0.00000 0.00000 0.00000 2.44362 D42 -0.10716 0.00000 0.00000 0.00001 0.00001 -0.10716 D43 0.08073 0.00000 0.00000 0.00000 0.00000 0.08073 D44 2.67715 -0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19781 -0.00000 0.00000 -0.00000 -0.00000 0.19781 D47 -2.87880 -0.00000 0.00000 -0.00001 -0.00001 -2.87881 D48 0.27920 -0.00000 0.00000 -0.00001 -0.00001 0.27919 D49 -0.25760 -0.00000 0.00000 -0.00001 -0.00001 -0.25761 D50 2.90040 -0.00000 0.00000 -0.00001 -0.00001 2.90039 D51 2.30481 0.00000 0.00000 -0.00001 -0.00001 2.30479 D52 -0.82038 0.00000 0.00000 -0.00001 -0.00001 -0.82039 D53 0.02712 -0.00000 0.00000 0.00002 0.00002 0.02714 D54 3.06911 0.00000 0.00000 0.00002 0.00002 3.06913 D55 -2.54458 0.00000 0.00000 0.00002 0.00002 -2.54456 D56 0.49741 0.00000 0.00000 0.00002 0.00002 0.49743 D57 1.18260 -0.00000 0.00000 0.00002 0.00002 1.18262 D58 -2.05860 0.00000 0.00000 0.00002 0.00002 -2.05858 D59 -0.23421 -0.00000 0.00000 0.00000 0.00000 -0.23421 D60 -2.57214 0.00000 0.00000 0.00000 0.00000 -2.57214 D61 2.28111 -0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 0.00000 0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12940 D64 -0.20668 -0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84725 -0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46481 0.00000 0.00000 0.00001 0.00001 0.46482 D69 0.48524 0.00000 0.00000 0.00001 0.00001 0.48524 D70 -2.48589 0.00000 0.00000 0.00001 0.00001 -2.48588 D71 -0.25182 0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 0.00000 -0.00001 -0.00001 2.70798 D73 2.79025 -0.00000 0.00000 -0.00001 -0.00001 2.79024 D74 -0.24871 -0.00000 0.00000 -0.00001 -0.00001 -0.24872 D75 -0.05474 -0.00000 0.00000 -0.00001 -0.00001 -0.05475 D76 3.07018 -0.00000 0.00000 -0.00001 -0.00001 3.07017 D77 1.28107 -0.00000 0.00000 -0.00001 -0.00001 1.28106 D78 -1.87719 0.00000 0.00000 -0.00001 -0.00001 -1.87721 D79 -2.67218 -0.00000 0.00000 -0.00001 -0.00001 -2.67219 D80 0.45274 -0.00000 0.00000 -0.00001 -0.00001 0.45273 D81 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 0.00000 -0.00000 -0.00000 3.13898 D83 -3.12191 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95249 -0.00000 0.00000 -0.00001 -0.00001 -2.95250 D86 0.18967 -0.00000 0.00000 -0.00001 -0.00001 0.18967 D87 0.19965 -0.00000 0.00000 -0.00001 -0.00001 0.19964 D88 -2.94137 -0.00000 0.00000 -0.00001 -0.00001 -2.94138 D89 -3.13206 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02180 -0.00000 0.00000 -0.00000 -0.00000 0.02180 D91 0.00896 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12036 -0.00000 0.00000 -0.00000 -0.00000 -3.12036 D93 3.13406 0.00000 0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D102 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D105 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.255654D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721831 5.243750 7.310630 2 9 0 -1.084175 8.017504 3.886655 3 9 0 3.938004 9.708405 4.055858 4 8 0 3.114085 5.633788 4.849448 5 1 0 3.284121 5.418550 3.910704 6 7 0 5.213020 7.482194 0.928325 7 7 0 4.354751 6.046521 2.436316 8 7 0 4.959640 7.083849 3.063271 9 7 0 2.065440 7.505610 8.473203 10 7 0 -0.534424 9.408734 15.376970 11 6 0 4.530768 6.334506 1.159212 12 6 0 5.460293 7.926966 2.149605 13 6 0 4.959981 7.156824 4.514380 14 6 0 3.561067 6.918532 5.052941 15 6 0 2.448759 8.030809 4.953230 16 6 0 1.090573 7.559654 4.614029 17 6 0 0.150196 8.435736 4.211147 18 6 0 0.392216 9.854543 4.357359 19 6 0 1.681727 10.263499 4.334161 20 6 0 2.691182 9.395240 4.469500 21 6 0 3.116223 7.540163 6.305737 22 6 0 2.335000 6.873583 7.367697 23 6 0 1.062617 5.467368 8.877208 24 6 0 1.343729 6.721196 9.345024 25 6 0 0.941888 7.282061 10.649755 26 6 0 0.408247 6.470590 11.658906 27 6 0 0.024783 7.012429 12.875029 28 6 0 0.177363 8.385448 13.100743 29 6 0 0.716018 9.205965 12.103640 30 6 0 1.093880 8.652893 10.890210 31 6 0 -0.216212 8.951382 14.359617 32 1 0 4.154061 5.693281 0.375738 33 1 0 5.983924 8.833276 2.413891 34 1 0 0.855408 6.507589 4.707220 35 1 0 -0.445333 10.491071 4.637851 36 1 0 3.761064 8.313012 6.711185 37 1 0 0.503677 4.675701 9.354128 38 1 0 0.298457 5.402888 11.505256 39 1 0 -0.386113 6.376938 13.651053 40 1 0 0.834830 10.268841 12.280672 41 1 0 1.511413 9.282094 10.113461 42 1 0 5.357496 8.124327 4.806923 43 1 0 5.603525 6.368683 4.913110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224077 0.000000 3 F 5.952991 5.301892 0.000000 4 O 2.854456 4.922851 4.232154 0.000000 5 H 3.745771 5.083026 4.341829 0.977998 0.000000 6 N 7.611363 6.978033 4.045139 4.816362 4.107781 7 N 5.597825 5.964074 4.025667 2.744596 1.927282 8 N 5.648843 6.170687 2.986179 2.949437 2.509726 9 N 2.566253 5.587355 5.279368 4.211292 5.163080 10 N 9.354337 11.587281 12.176206 11.763952 12.727062 11 C 6.849804 6.465216 4.486103 4.014453 3.156550 12 C 6.914616 6.771676 3.020710 4.248824 3.758901 13 C 4.686628 6.137314 2.786619 2.416452 2.488880 14 C 3.359292 4.913883 2.986577 1.375417 1.905610 15 C 3.722022 3.690445 2.416083 2.489807 2.934039 16 C 3.610201 2.338424 3.610616 2.803388 3.144940 17 C 4.718644 1.343088 3.998911 4.128314 4.360638 18 C 5.634634 2.403332 3.561582 5.046335 5.314193 19 C 5.835997 3.590957 2.340164 4.873541 5.120597 20 C 5.123137 4.060934 1.350458 3.804173 4.059297 21 C 2.868388 4.870642 3.230875 2.398969 3.204000 22 C 1.742294 5.011683 4.644794 2.913013 3.868947 23 C 1.714274 6.001460 7.035599 4.523170 5.440922 24 C 2.542552 6.113013 6.605222 4.952457 5.915560 25 C 3.989083 7.098262 7.638280 6.409275 7.373842 26 C 4.705119 8.064003 8.986043 7.374993 8.331391 27 C 6.080357 9.112125 10.017952 8.709443 9.670722 28 C 6.766171 9.307324 9.884462 9.180406 10.144519 29 C 6.299504 8.495409 8.683342 8.434126 9.384235 30 C 4.982968 7.361890 7.477400 7.048903 7.998227 31 C 8.196998 10.550281 11.135441 10.608517 11.572080 32 H 7.362781 6.720690 5.450796 4.593383 3.650788 33 H 7.418098 7.265848 2.765447 4.940105 4.603231 34 H 3.020881 2.591361 4.491312 2.425980 2.778325 35 H 6.274929 2.662884 4.490537 6.025565 6.337827 36 H 3.733386 5.616194 3.004861 3.326092 4.055623 37 H 2.445908 6.601680 8.074303 5.293799 6.157399 38 H 4.432404 8.172574 9.342232 7.230550 8.160371 39 H 6.777058 9.925836 11.039222 9.501154 10.452920 40 H 7.123176 8.900035 8.808595 9.049963 9.979014 41 H 4.920199 6.863626 6.539467 6.602161 7.519552 42 H 5.271085 6.507952 2.255739 3.352237 3.524673 43 H 4.699056 6.964019 3.829175 2.596428 2.699482 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175145 6.619206 6.149930 0.000000 10 N 15.668696 14.236188 13.682727 7.618607 0.000000 11 C 1.354978 1.320950 2.090666 7.806650 15.402976 12 C 1.323061 2.200114 1.340256 7.189607 14.597789 13 C 3.609666 2.432576 1.452942 4.916533 12.379639 14 C 4.478742 2.870029 2.437647 3.778856 11.382430 15 C 4.913449 3.728949 3.282256 3.579521 10.929428 16 C 5.530370 4.205576 4.195346 3.980767 11.040860 17 C 6.108875 5.151374 5.126009 4.764285 11.229026 18 C 6.373890 5.821780 5.496615 5.025667 11.067485 19 C 5.639629 5.341328 4.740259 4.988472 11.295378 20 C 4.749667 4.256198 3.530710 4.471229 11.374428 21 C 5.772044 4.328665 3.757658 2.408992 9.955202 22 C 7.079472 5.392768 5.045893 1.301639 8.877445 23 C 9.190763 7.256629 7.183430 2.307229 7.767355 24 C 9.294696 7.566485 7.257186 1.377042 6.865471 25 C 10.620209 8.979687 8.586988 2.459619 5.389693 26 C 11.800617 10.040463 9.745574 3.737146 4.831699 27 C 13.033121 11.342325 10.983101 4.876842 3.509230 28 C 13.203844 11.689789 11.194427 5.074750 2.595180 29 C 12.168899 10.801835 10.209798 4.229920 3.509902 30 C 10.843293 9.428403 8.869440 2.846421 4.832565 31 C 14.561411 13.095688 12.565212 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556624 16.150029 33 H 2.150959 3.228113 2.128696 7.337061 14.521068 34 H 5.849674 4.197022 4.458628 4.079565 11.144139 35 H 7.404789 6.902289 6.580441 5.470547 10.793890 36 H 6.019959 4.874829 4.031712 2.575217 9.733841 37 H 10.052287 8.035300 8.076488 3.350153 7.730064 38 H 11.846853 9.955574 9.788737 4.091090 5.632998 39 H 13.944164 12.180119 11.881832 5.839020 3.491786 40 H 12.482378 11.275159 10.588613 4.862785 3.493093 41 H 10.065200 8.802958 8.150321 2.480582 5.648541 42 H 3.934048 3.307954 2.069107 4.966090 12.169237 43 H 4.155829 2.792443 2.085174 5.146349 12.506346 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054939 3.612943 1.517824 0.000000 15 C 4.648309 4.115876 2.694935 1.576176 0.000000 16 C 5.027096 5.030185 3.891596 2.589793 1.477063 17 C 5.737498 5.718909 4.986140 3.826822 2.449090 18 C 6.304476 5.854497 5.307242 4.375570 2.812550 19 C 5.799511 4.950680 4.520051 3.903508 2.440593 20 C 4.869309 3.899451 3.187471 2.689087 1.467801 21 C 5.471861 4.787245 2.599106 1.467586 1.586038 22 C 6.607366 6.172970 3.887438 2.619801 2.679881 23 C 8.505731 8.405345 6.089169 4.793031 4.887762 24 C 8.792853 8.376994 6.049973 4.835029 4.714237 25 C 10.190600 9.648028 7.335093 6.190039 5.939838 26 C 11.280836 10.866048 8.499027 7.333464 7.180812 27 C 12.570753 12.058850 9.709659 8.584823 8.346715 28 C 12.874730 12.167456 9.904978 8.852594 8.465635 29 C 11.940607 11.100757 8.933481 7.939711 7.450620 30 C 10.577307 9.797485 7.605009 6.570291 6.121308 31 C 14.269988 13.503945 11.266859 10.247660 9.819860 32 H 1.080236 3.137227 4.463162 4.871254 5.415305 33 H 3.151148 1.079554 2.875935 4.062150 4.426013 34 H 5.111417 5.455363 4.160073 2.758440 2.217991 35 H 7.357958 6.902349 6.352155 5.383919 3.811578 36 H 5.944016 4.883075 2.756832 2.175855 2.211829 37 H 9.280395 9.329733 7.031200 5.733946 5.865833 38 H 11.216995 10.979240 8.583615 7.387433 7.379621 39 H 13.424739 12.994859 10.614506 9.476343 9.296446 40 H 12.362274 11.380590 9.328281 8.420038 7.829749 41 H 9.898653 8.991831 6.910796 5.949484 5.391874 42 H 4.146412 2.666619 1.086123 2.177527 2.913916 43 H 3.904321 3.175802 1.092841 2.119793 3.566065 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781828 2.387768 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338353 0.000000 21 C 2.639226 3.739876 4.070963 3.655332 2.644568 22 C 3.098706 4.144574 4.660758 4.595720 3.858131 23 C 4.749014 5.604984 6.334491 6.635167 6.124402 24 C 4.811384 5.542640 5.966577 6.145804 5.721615 25 C 6.043935 6.588885 6.820121 7.023038 6.761739 26 C 7.161139 7.706977 8.047607 8.346245 8.090299 27 C 8.347424 8.780910 8.986842 9.287699 9.134572 28 C 8.575559 8.889780 8.868549 9.090828 9.046399 29 C 7.677558 7.950148 7.780126 7.900365 7.887788 30 C 6.370685 6.748895 6.679404 6.776533 6.657926 31 C 9.930815 10.168166 10.061364 10.287546 10.318157 32 H 5.552605 6.185657 6.879018 6.532109 5.709939 33 H 5.514309 6.117234 6.007267 4.923604 3.922178 34 H 1.082048 2.112146 3.396918 3.863785 3.430030 35 H 3.309499 2.182003 1.088730 2.160648 3.326697 36 H 3.478093 4.393588 4.389299 3.711911 2.709431 37 H 5.579442 6.380679 7.197258 7.603378 7.135743 38 H 7.264165 7.900897 8.421309 8.772889 8.435987 39 H 9.232942 9.676678 9.953506 10.304649 10.143018 40 H 8.135264 8.303387 7.946474 7.991515 8.076116 41 H 5.778205 6.116088 5.891774 5.864509 5.767058 42 H 4.308445 5.250514 5.277287 4.279117 2.972929 43 H 4.677029 5.874032 6.294269 5.557453 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539608 1.475930 0.000000 26 C 6.093729 4.721150 3.028613 2.508382 1.400587 27 C 7.279499 5.973867 4.409862 3.779599 2.421906 28 C 7.451410 6.309434 5.209330 4.270313 2.794514 29 C 6.492423 5.521799 4.950465 3.765376 2.422025 30 C 5.132780 4.136958 3.768384 2.486257 1.400036 31 C 8.829589 7.727411 6.620466 5.705549 4.229764 32 H 6.297060 7.320491 9.048926 9.455299 10.881071 33 H 5.004230 6.457185 8.793354 8.604237 9.780483 34 H 2.955122 3.066151 4.302766 4.668331 5.993414 35 H 4.916745 5.316816 6.744157 6.290484 6.954503 36 H 1.085129 2.129935 4.480063 3.913374 4.952065 37 H 4.931858 3.482863 1.080094 2.211294 2.943432 38 H 6.288302 4.840438 2.737651 2.738089 2.162678 39 H 8.220287 6.865251 5.071068 4.653252 3.404501 40 H 6.953437 6.157566 5.889788 4.632796 3.404733 41 H 4.484250 3.744120 4.035080 2.678957 2.147580 42 H 2.758804 4.154204 6.486343 6.218800 7.371953 43 H 3.081956 4.118638 6.094776 6.157272 7.448102 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914076 13.229640 13.601017 12.716240 11.343638 33 H 11.051731 12.176299 12.170683 11.035441 9.787392 34 H 6.966151 8.225443 8.627708 7.874496 6.548936 35 H 8.135606 8.953941 8.743108 7.664087 6.696273 36 H 6.254266 7.324226 7.326297 6.256856 4.969270 37 H 2.922796 4.252809 5.282597 5.303602 4.304178 38 H 1.084274 2.131150 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612757 9.734911 9.782097 8.715236 7.447428 43 H 8.515108 9.743148 10.027359 9.145580 7.828170 31 32 33 34 35 31 C 0.000000 32 H 15.008777 0.000000 33 H 13.459421 4.166778 0.000000 34 H 10.014453 5.505083 6.080284 0.000000 35 H 9.845602 7.895494 7.002116 4.191046 0.000000 36 H 8.644348 6.866973 4.866057 3.964627 5.170728 37 H 6.622282 9.745371 9.771665 5.007323 7.547345 38 H 4.583021 11.782028 11.258109 6.909693 8.579282 39 H 2.675573 14.046870 13.148566 9.030537 9.907947 40 H 2.676266 13.178790 11.221738 8.456041 7.752478 41 H 4.596075 10.709174 8.915613 6.111927 5.939089 42 H 11.090726 5.195540 2.573251 4.784619 6.269202 43 H 11.391935 4.810910 3.530583 4.754609 7.325199 36 37 38 39 40 36 H 0.000000 37 H 5.552095 0.000000 38 H 6.591023 2.279971 0.000000 39 H 8.313196 4.706326 2.453947 0.000000 40 H 6.588422 6.321198 4.956458 4.302970 0.000000 41 H 4.192318 4.776084 4.296114 4.955310 2.475529 42 H 2.492070 7.491973 8.824272 10.689296 8.995020 43 H 3.226167 6.971175 8.516625 10.593748 9.603784 41 42 43 41 H 0.000000 42 H 6.655233 0.000000 43 H 7.230283 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257189 0.0643491 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7259123729 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6917686854 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000008 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 405. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1797 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 405. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2785 145. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001295 -0.000000454 -0.000000113 2 9 -0.000000022 -0.000001671 0.000000002 3 9 -0.000001049 0.000001186 0.000000097 4 8 0.000001346 0.000000773 -0.000000199 5 1 0.000001256 0.000000875 0.000000075 6 7 0.000000200 0.000002299 -0.000000063 7 7 0.000000855 0.000001553 -0.000000001 8 7 0.000000434 0.000001666 0.000000033 9 7 -0.000000029 -0.000000019 0.000000075 10 7 -0.000001170 -0.000001894 0.000000081 11 6 0.000000783 0.000001518 0.000000191 12 6 -0.000000227 0.000002021 -0.000000159 13 6 0.000000419 0.000001910 -0.000000206 14 6 0.000000198 -0.000000049 0.000000119 15 6 0.000000017 0.000000788 -0.000000124 16 6 0.000000016 -0.000000488 0.000000067 17 6 -0.000000845 -0.000001134 0.000000071 18 6 -0.000001241 -0.000001020 0.000000057 19 6 -0.000001450 0.000000273 -0.000000077 20 6 -0.000001239 -0.000000049 0.000000479 21 6 0.000000188 0.000000807 -0.000000455 22 6 0.000000289 -0.000000014 0.000000182 23 6 0.000001336 -0.000000717 -0.000000188 24 6 0.000000459 -0.000000574 -0.000000063 25 6 0.000000145 -0.000000874 -0.000000069 26 6 0.000000646 -0.000001269 -0.000000147 27 6 0.000000215 -0.000001681 0.000000022 28 6 -0.000000525 -0.000001410 -0.000000059 29 6 -0.000000924 -0.000000895 -0.000000075 30 6 -0.000000638 -0.000000827 0.000000042 31 6 -0.000000885 -0.000001723 0.000000158 32 1 0.000001116 0.000001459 -0.000000038 33 1 -0.000000652 0.000002344 0.000000157 34 1 0.000000655 -0.000000657 -0.000000011 35 1 -0.000001701 -0.000001462 -0.000000024 36 1 -0.000000465 0.000000893 0.000000181 37 1 0.000001692 -0.000001011 -0.000000187 38 1 0.000001204 -0.000001217 -0.000000078 39 1 0.000000639 -0.000001756 -0.000000083 40 1 -0.000001625 -0.000001019 0.000000115 41 1 -0.000001042 -0.000000530 0.000000099 42 1 -0.000000322 0.000001938 0.000000100 43 1 0.000000651 0.000002110 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002344 RMS 0.000000914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000092 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 28 DE= 8.64D-12 DEPred=-1.26D-11 R=-6.88D-01 Trust test=-6.88D-01 RLast= 7.14D-05 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00166 0.00270 0.00358 0.01023 0.01080 Eigenvalues --- 0.01260 0.01455 0.01519 0.01585 0.01793 Eigenvalues --- 0.01865 0.01880 0.01934 0.02011 0.02092 Eigenvalues --- 0.02100 0.02141 0.02152 0.02157 0.02186 Eigenvalues --- 0.02193 0.02212 0.02219 0.02234 0.02388 Eigenvalues --- 0.02411 0.02464 0.02476 0.02534 0.02617 Eigenvalues --- 0.02858 0.03141 0.04091 0.04175 0.05069 Eigenvalues --- 0.05532 0.05767 0.06169 0.06461 0.06683 Eigenvalues --- 0.07753 0.08174 0.09250 0.09997 0.12187 Eigenvalues --- 0.12963 0.15398 0.15853 0.15924 0.15959 Eigenvalues --- 0.15992 0.16001 0.16005 0.16050 0.16136 Eigenvalues --- 0.16506 0.17549 0.17793 0.20272 0.20864 Eigenvalues --- 0.21979 0.22251 0.22830 0.22943 0.23810 Eigenvalues --- 0.23833 0.24068 0.24362 0.24456 0.24950 Eigenvalues --- 0.24998 0.25063 0.25765 0.25942 0.27429 Eigenvalues --- 0.28894 0.29983 0.30414 0.31423 0.32296 Eigenvalues --- 0.33246 0.33487 0.34444 0.34737 0.34989 Eigenvalues --- 0.35079 0.35127 0.35249 0.35349 0.35403 Eigenvalues --- 0.35431 0.35487 0.35576 0.35734 0.35826 Eigenvalues --- 0.35982 0.36027 0.37235 0.40212 0.40657 Eigenvalues --- 0.42007 0.42552 0.44043 0.45832 0.46436 Eigenvalues --- 0.46666 0.47860 0.48276 0.48892 0.49485 Eigenvalues --- 0.50277 0.50897 0.51381 0.52337 0.53342 Eigenvalues --- 0.54730 0.56430 0.56746 0.58138 0.60410 Eigenvalues --- 0.64360 0.69337 1.28528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.11858411D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66294209D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97854 0.00000 0.00000 0.00001 0.00001 2.97855 R22 2.77334 0.00000 0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 0.00000 0.00000 -0.00001 -0.00001 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99718 -0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00001 -0.00001 2.73388 R29 2.55681 0.00000 0.00000 0.00001 0.00001 2.55681 R30 2.05740 -0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 -0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 -0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 -0.00000 0.00000 -0.00000 -0.00000 1.94943 A9 2.00039 0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 -0.00000 0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 0.00000 0.00000 1.96233 A19 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 0.00000 -0.00000 -0.00000 1.97541 A22 2.00475 0.00000 0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 0.00000 -0.00000 -0.00000 2.11435 A25 2.11269 0.00000 0.00000 0.00001 0.00001 2.11270 A26 2.02454 -0.00000 0.00000 -0.00001 -0.00001 2.02453 A27 2.16552 0.00000 0.00000 -0.00000 -0.00000 2.16551 A28 1.95272 -0.00000 0.00000 0.00001 0.00001 1.95272 A29 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 0.00000 0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08389 A37 2.04220 0.00000 0.00000 0.00001 0.00001 2.04221 A38 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 0.00000 0.00000 -0.00001 -0.00001 2.16625 A40 2.11886 -0.00000 0.00000 -0.00001 -0.00001 2.11884 A41 2.05895 -0.00000 0.00000 -0.00001 -0.00001 2.05894 A42 2.11175 -0.00000 0.00000 -0.00001 -0.00001 2.11174 A43 2.10810 0.00000 0.00000 0.00001 0.00001 2.10811 A44 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 0.00000 0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A48 1.94661 0.00000 0.00000 0.00000 0.00000 1.94661 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 -0.00000 0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 0.00000 0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A61 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09703 0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 -0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00666 D2 3.13245 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 0.00000 -0.00000 -0.00000 3.12291 D5 -0.84933 0.00000 0.00000 -0.00000 -0.00000 -0.84933 D6 1.68033 -0.00000 0.00000 -0.00001 -0.00001 1.68032 D7 2.90252 -0.00000 0.00000 -0.00001 -0.00001 2.90251 D8 -0.00796 0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13526 D18 -3.11981 0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01966 0.00000 0.00000 0.00000 0.00000 0.01967 D20 -0.84168 0.00000 0.00000 0.00000 0.00000 -0.84168 D21 -2.99533 0.00000 0.00000 0.00000 0.00000 -2.99533 D22 1.21491 0.00000 0.00000 0.00000 0.00000 1.21491 D23 2.27160 0.00000 0.00000 -0.00000 -0.00000 2.27160 D24 0.11794 0.00000 0.00000 -0.00000 -0.00000 0.11794 D25 -1.95500 -0.00000 0.00000 -0.00000 -0.00000 -1.95500 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17677 0.00000 0.00000 0.00001 0.00001 1.17678 D31 -1.31006 0.00000 0.00000 0.00002 0.00002 -1.31004 D32 -2.61582 0.00000 0.00000 0.00002 0.00002 -2.61580 D33 -2.99542 -0.00000 0.00000 0.00001 0.00001 -2.99541 D34 0.80093 -0.00000 0.00000 0.00002 0.00002 0.80095 D35 -0.50483 0.00000 0.00000 0.00002 0.00002 -0.50481 D36 -0.89807 0.00000 0.00000 0.00001 0.00001 -0.89806 D37 2.89829 0.00000 0.00000 0.00002 0.00002 2.89831 D38 1.59252 0.00000 0.00000 0.00002 0.00002 1.59254 D39 -0.03306 -0.00000 0.00000 -0.00000 -0.00000 -0.03307 D40 -2.58384 -0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 -0.00000 0.00000 -0.00001 -0.00001 2.44361 D42 -0.10716 -0.00000 0.00000 -0.00000 -0.00000 -0.10716 D43 0.08073 0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 0.00001 0.00001 2.67715 D45 -2.39860 -0.00000 0.00000 -0.00000 -0.00000 -2.39860 D46 0.19781 -0.00000 0.00000 -0.00000 -0.00000 0.19781 D47 -2.87881 0.00000 0.00000 0.00004 0.00004 -2.87877 D48 0.27919 0.00000 0.00000 0.00004 0.00004 0.27923 D49 -0.25761 0.00000 0.00000 0.00003 0.00003 -0.25758 D50 2.90039 0.00000 0.00000 0.00003 0.00003 2.90042 D51 2.30479 0.00000 0.00000 0.00005 0.00005 2.30484 D52 -0.82039 0.00000 0.00000 0.00004 0.00004 -0.82035 D53 0.02714 -0.00000 0.00000 -0.00006 -0.00006 0.02708 D54 3.06913 -0.00000 0.00000 -0.00005 -0.00005 3.06908 D55 -2.54456 -0.00000 0.00000 -0.00004 -0.00004 -2.54460 D56 0.49743 -0.00000 0.00000 -0.00003 -0.00003 0.49739 D57 1.18262 -0.00000 0.00000 -0.00006 -0.00006 1.18256 D58 -2.05858 -0.00000 0.00000 -0.00005 -0.00005 -2.05863 D59 -0.23421 0.00000 0.00000 -0.00001 -0.00001 -0.23422 D60 -2.57214 0.00000 0.00000 -0.00001 -0.00001 -2.57215 D61 2.28111 0.00000 0.00000 0.00001 0.00001 2.28111 D62 -0.05683 0.00000 0.00000 0.00001 0.00001 -0.05682 D63 3.12940 -0.00000 0.00000 -0.00001 -0.00001 3.12939 D64 -0.20668 0.00000 0.00000 -0.00001 -0.00001 -0.20669 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 0.00000 -0.00000 -0.00000 2.91832 D67 -2.84724 0.00000 0.00000 -0.00001 -0.00001 -2.84725 D68 0.46482 -0.00000 0.00000 -0.00002 -0.00002 0.46480 D69 0.48524 -0.00000 0.00000 -0.00001 -0.00001 0.48523 D70 -2.48588 -0.00000 0.00000 -0.00002 -0.00002 -2.48590 D71 -0.25182 0.00000 0.00000 0.00001 0.00001 -0.25182 D72 2.70798 0.00000 0.00000 0.00002 0.00002 2.70799 D73 2.79024 -0.00000 0.00000 0.00003 0.00003 2.79027 D74 -0.24872 0.00000 0.00000 0.00002 0.00002 -0.24870 D75 -0.05475 0.00000 0.00000 0.00002 0.00002 -0.05473 D76 3.07017 0.00000 0.00000 0.00002 0.00002 3.07020 D77 1.28106 0.00000 0.00000 0.00003 0.00003 1.28109 D78 -1.87721 0.00000 0.00000 0.00003 0.00003 -1.87718 D79 -2.67219 0.00000 0.00000 0.00002 0.00002 -2.67217 D80 0.45273 0.00000 0.00000 0.00002 0.00002 0.45275 D81 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 0.00000 -0.00000 -0.00000 3.13898 D83 -3.12191 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95250 0.00000 0.00000 0.00001 0.00001 -2.95249 D86 0.18967 0.00000 0.00000 0.00001 0.00001 0.18967 D87 0.19964 0.00000 0.00000 0.00001 0.00001 0.19965 D88 -2.94138 0.00000 0.00000 0.00001 0.00001 -2.94137 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13206 D90 0.02180 0.00000 0.00000 0.00000 0.00000 0.02180 D91 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12036 -0.00000 0.00000 0.00000 0.00000 -3.12036 D93 3.13406 -0.00000 0.00000 -0.00000 -0.00000 3.13405 D94 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D102 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D105 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.320482D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721876 5.243730 7.310655 2 9 0 -1.084144 8.017506 3.886631 3 9 0 3.938050 9.708401 4.055937 4 8 0 3.114082 5.633782 4.849454 5 1 0 3.284102 5.418552 3.910705 6 7 0 5.212960 7.482228 0.928318 7 7 0 4.354700 6.046542 2.436302 8 7 0 4.959619 7.083850 3.063263 9 7 0 2.065453 7.505603 8.473212 10 7 0 -0.534478 9.408748 15.376950 11 6 0 4.530695 6.334547 1.159200 12 6 0 5.460266 7.926975 2.149601 13 6 0 4.959986 7.156801 4.514373 14 6 0 3.561078 6.918520 5.052952 15 6 0 2.448773 8.030810 4.953253 16 6 0 1.090589 7.559660 4.614051 17 6 0 0.150225 8.435739 4.211131 18 6 0 0.392251 9.854545 4.357310 19 6 0 1.681764 10.263506 4.334137 20 6 0 2.691208 9.395238 4.469523 21 6 0 3.116245 7.540149 6.305750 22 6 0 2.335024 6.873570 7.367713 23 6 0 1.062655 5.467351 8.877230 24 6 0 1.343749 6.721187 9.345037 25 6 0 0.941894 7.282057 10.649761 26 6 0 0.408266 6.470585 11.658919 27 6 0 0.024787 7.012429 12.875035 28 6 0 0.177339 8.385454 13.100736 29 6 0 0.715981 9.205971 12.103626 30 6 0 1.093860 8.652894 10.890203 31 6 0 -0.216252 8.951393 14.359603 32 1 0 4.153961 5.693342 0.375722 33 1 0 5.983915 8.833273 2.413892 34 1 0 0.855412 6.507600 4.707267 35 1 0 -0.445306 10.491086 4.637753 36 1 0 3.761094 8.312994 6.711195 37 1 0 0.503724 4.675680 9.354154 38 1 0 0.298497 5.402879 11.505279 39 1 0 -0.386099 6.376938 13.651064 40 1 0 0.834771 10.268852 12.280648 41 1 0 1.511382 9.282095 10.113449 42 1 0 5.357522 8.124293 4.806926 43 1 0 5.603524 6.368642 4.913079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224129 0.000000 3 F 5.952974 5.301907 0.000000 4 O 2.854451 4.922831 4.232152 0.000000 5 H 3.745767 5.082983 4.341837 0.977998 0.000000 6 N 7.611358 6.977941 4.045151 4.816363 4.107784 7 N 5.597820 5.963990 4.025671 2.744596 1.927282 8 N 5.648836 6.170633 2.986180 2.949437 2.509727 9 N 2.566254 5.587373 5.279323 4.211290 5.163077 10 N 9.354337 11.587282 12.176149 11.763951 12.727057 11 C 6.849799 6.465110 4.486113 4.014453 3.156552 12 C 6.914610 6.771615 3.020718 4.248825 3.758904 13 C 4.686619 6.137294 2.786607 2.416450 2.488878 14 C 3.359287 4.913874 2.986567 1.375416 1.905609 15 C 3.722035 3.690442 2.416078 2.489810 2.934037 16 C 3.610226 2.338424 3.610625 2.803381 3.144923 17 C 4.718693 1.343088 3.998921 4.128301 4.360603 18 C 5.634694 2.403330 3.561583 5.046327 5.314160 19 C 5.836045 3.590964 2.340163 4.873544 5.120582 20 C 5.123149 4.060935 1.350459 3.804172 4.059290 21 C 2.868387 4.870655 3.230841 2.398967 3.203997 22 C 1.742294 5.011709 4.644762 2.913011 3.868944 23 C 1.714274 6.001509 7.035571 4.523166 5.440917 24 C 2.542552 6.113044 6.605181 4.952454 5.915555 25 C 3.989083 7.098285 7.638233 6.409273 7.373837 26 C 4.705119 8.064038 8.985997 7.374991 8.331388 27 C 6.080357 9.112152 10.017903 8.709441 9.670718 28 C 6.766171 9.307334 9.884408 9.180404 10.144514 29 C 6.299504 8.495405 8.683286 8.434124 9.384229 30 C 4.982968 7.361891 7.477346 7.048900 7.998220 31 C 8.196998 10.550286 11.135385 10.608516 11.572075 32 H 7.362776 6.720562 5.450807 4.593383 3.650790 33 H 7.418091 7.265803 2.765452 4.940106 4.603234 34 H 3.020887 2.591358 4.491327 2.425977 2.778322 35 H 6.275016 2.662873 4.490536 6.025567 6.337798 36 H 3.733383 5.616209 3.004807 3.326092 4.055621 37 H 2.445907 6.601737 8.074278 5.293793 6.157394 38 H 4.432404 8.172623 9.342192 7.230549 8.160370 39 H 6.777058 9.925870 11.039174 9.501153 10.452917 40 H 7.123176 8.900018 8.808536 9.049960 9.979007 41 H 4.920199 6.863614 6.539411 6.602158 7.519544 42 H 5.271074 6.507949 2.255722 3.352235 3.524672 43 H 4.699041 6.963997 3.829162 2.596419 2.699471 6 7 8 9 10 6 N 0.000000 7 N 2.252070 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175131 6.619199 6.149928 0.000000 10 N 15.668678 14.236181 13.682731 7.618608 0.000000 11 C 1.354978 1.320950 2.090667 7.806636 15.402957 12 C 1.323061 2.200113 1.340256 7.189601 14.597786 13 C 3.609666 2.432576 1.452942 4.916543 12.379660 14 C 4.478737 2.870024 2.437645 3.778854 11.382431 15 C 4.913428 3.728930 3.282246 3.579510 10.929408 16 C 5.530332 4.205536 4.195322 3.980755 11.040832 17 C 6.108791 5.151299 5.125960 4.764303 11.229028 18 C 6.373783 5.821697 5.496559 5.025713 11.067521 19 C 5.639544 5.341268 4.740218 4.988505 11.295399 20 C 4.749629 4.256167 3.530690 4.471221 11.374409 21 C 5.772031 4.328656 3.757653 2.408993 9.955204 22 C 7.079462 5.392761 5.045889 1.301639 8.877446 23 C 9.190754 7.256622 7.183425 2.307229 7.767355 24 C 9.294683 7.566478 7.257184 1.377042 6.865471 25 C 10.620195 8.979680 8.586987 2.459619 5.389694 26 C 11.800606 10.040459 9.745573 3.737146 4.831699 27 C 13.033108 11.342320 10.983102 4.876842 3.509230 28 C 13.203827 11.689782 11.194429 5.074750 2.595181 29 C 12.168879 10.801825 10.209800 4.229921 3.509902 30 C 10.843275 9.428393 8.869441 2.846422 4.832566 31 C 14.561394 13.095681 12.565216 6.476580 1.159929 32 H 2.151036 2.100247 3.131369 8.556606 16.150001 33 H 2.150959 3.228113 2.128696 7.337057 14.521070 34 H 5.849666 4.197008 4.458624 4.079528 11.144083 35 H 7.404668 6.902203 6.580386 5.470627 10.793968 36 H 6.019946 4.874821 4.031707 2.575225 9.733854 37 H 10.052280 8.035294 8.076483 3.350152 7.730062 38 H 11.846845 9.955572 9.788735 4.091089 5.632998 39 H 13.944153 12.180116 11.881833 5.839019 3.491786 40 H 12.482356 11.275147 10.588616 4.862786 3.493094 41 H 10.065179 8.802945 8.150321 2.480583 5.648542 42 H 3.934049 3.307954 2.069108 4.966100 12.169260 43 H 4.155831 2.792443 2.085175 5.146375 12.506394 11 12 13 14 15 11 C 0.000000 12 C 2.093042 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054933 3.612941 1.517824 0.000000 15 C 4.648284 4.115863 2.694940 1.576183 0.000000 16 C 5.027049 5.030160 3.891589 2.589790 1.477059 17 C 5.737404 5.718852 4.986125 3.826818 2.449088 18 C 6.304365 5.854424 5.307231 4.375572 2.812551 19 C 5.799427 4.950621 4.520049 3.903517 2.440602 20 C 4.869269 3.899425 3.187470 2.689089 1.467799 21 C 5.471849 4.787237 2.599110 1.467584 1.586038 22 C 6.607355 6.172964 3.887441 2.619799 2.679881 23 C 8.505722 8.405338 6.089167 4.793027 4.887764 24 C 8.792840 8.376988 6.049979 4.835027 4.714230 25 C 10.190585 9.648022 7.335104 6.190037 5.939825 26 C 11.280825 10.866043 8.499035 7.333462 7.180803 27 C 12.570741 12.058845 9.709671 8.584821 8.346703 28 C 12.874712 12.167451 9.904996 8.852594 8.465617 29 C 11.940585 11.100751 8.933501 7.939711 7.450598 30 C 10.577287 9.797479 7.605028 6.570291 6.121288 31 C 14.269969 13.503941 11.266879 10.247661 9.819840 32 H 1.080236 3.137227 4.463162 4.871247 5.415275 33 H 3.151148 1.079554 2.875936 4.062149 4.426006 34 H 5.111402 5.455360 4.160072 2.758438 2.217990 35 H 7.357835 6.902271 6.352154 5.383932 3.811586 36 H 5.944004 4.883066 2.756838 2.175853 2.211827 37 H 9.280388 9.329726 7.031196 5.733941 5.865837 38 H 11.216989 10.979235 8.583618 7.387430 7.379617 39 H 13.424728 12.994855 10.614516 9.476342 9.296436 40 H 12.362250 11.380584 9.328306 8.420039 7.829723 41 H 9.898629 8.991824 6.910818 5.949485 5.391850 42 H 4.146413 2.666621 1.086123 2.177528 2.913927 43 H 3.904322 3.175804 1.092841 2.119792 3.566072 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412487 1.446705 0.000000 19 C 2.781838 2.387776 1.353008 0.000000 20 C 2.439717 2.728369 2.347074 1.338355 0.000000 21 C 2.639226 3.739891 4.070994 3.655361 2.644568 22 C 3.098708 4.144602 4.660805 4.595758 3.858132 23 C 4.749024 5.605028 6.334556 6.635216 6.124407 24 C 4.811378 5.542670 5.966633 6.145844 5.721611 25 C 6.043921 6.588906 6.820173 7.023073 6.761729 26 C 7.161132 7.707007 8.047667 8.346285 8.090292 27 C 8.347410 8.780933 8.986896 9.287734 9.134562 28 C 8.575534 8.889789 8.868592 9.090854 9.046383 29 C 7.677526 7.950146 7.780159 7.900384 7.887767 30 C 6.370657 6.748897 6.679440 6.776556 6.657908 31 C 9.930788 10.168171 10.061403 10.287569 10.318140 32 H 5.552550 6.185547 6.878889 6.532013 5.709893 33 H 5.514293 6.117192 6.007210 4.923556 3.922160 34 H 1.082048 2.112146 3.396915 3.863795 3.430033 35 H 3.309500 2.181998 1.088730 2.160648 3.326695 36 H 3.478092 4.393605 4.389335 3.711942 2.709428 37 H 5.579455 6.380728 7.197327 7.603429 7.135750 38 H 7.264168 7.900938 8.421377 8.772935 8.435986 39 H 9.232933 9.676707 9.953565 10.304688 10.143010 40 H 8.135225 8.303374 7.946494 7.991524 8.076090 41 H 5.778169 6.116079 5.891799 5.864524 5.767035 42 H 4.308448 5.250515 5.277295 4.279130 2.972940 43 H 4.677021 5.874018 6.294265 5.557458 4.223578 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889245 2.423843 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588804 2.539608 1.475930 0.000000 26 C 6.093729 4.721149 3.028613 2.508381 1.400587 27 C 7.279499 5.973866 4.409862 3.779599 2.421906 28 C 7.451412 6.309434 5.209329 4.270313 2.794514 29 C 6.492426 5.521799 4.950464 3.765376 2.422025 30 C 5.132782 4.136958 3.768384 2.486257 1.400035 31 C 8.829592 7.727411 6.620466 5.705549 4.229765 32 H 6.297046 7.320478 9.048916 9.455282 10.881051 33 H 5.004224 6.457180 8.793347 8.604232 9.780480 34 H 2.955110 3.066131 4.302750 4.668298 5.993371 35 H 4.916796 5.316891 6.744258 6.290578 6.954598 36 H 1.085129 2.129937 4.480063 3.913379 4.952073 37 H 4.931857 3.482862 1.080094 2.211294 2.943432 38 H 6.288301 4.840437 2.737652 2.738089 2.162678 39 H 8.220287 6.865250 5.071068 4.653252 3.404501 40 H 6.953441 6.157567 5.889787 4.632796 3.404733 41 H 4.484253 3.744121 4.035079 2.678957 2.147580 42 H 2.758807 4.154206 6.486339 6.218804 7.371964 43 H 3.081967 4.118649 6.094777 6.157290 7.448130 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914061 13.229622 13.600991 12.716210 11.343610 33 H 11.051727 12.176296 12.170682 11.035441 9.787391 34 H 6.966116 8.225401 8.627655 7.874438 6.548881 35 H 8.135710 8.954041 8.743195 7.664161 6.696351 36 H 6.254270 7.324233 7.326308 6.256871 4.969284 37 H 2.922796 4.252809 5.282596 5.303601 4.304176 38 H 1.084274 2.131150 3.384658 3.872443 3.401986 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612763 9.734921 9.782116 8.715260 7.447449 43 H 8.515131 9.743178 10.027400 9.145626 7.828211 31 32 33 34 35 31 C 0.000000 32 H 15.008750 0.000000 33 H 13.459421 4.166778 0.000000 34 H 10.014398 5.505063 6.080285 0.000000 35 H 9.845683 7.895347 7.002055 4.191045 0.000000 36 H 8.644361 6.866960 4.866049 3.964614 5.170787 37 H 6.622281 9.745363 9.771658 5.007311 7.547452 38 H 4.583021 11.782020 11.258103 6.909669 8.579394 39 H 2.675573 14.046856 13.148562 9.030500 9.908052 40 H 2.676266 13.178754 11.221739 8.455977 7.752537 41 H 4.596075 10.709140 8.915613 6.111867 5.939152 42 H 11.090748 5.195541 2.573253 4.784624 6.269221 43 H 11.391980 4.810912 3.530586 4.754602 7.325209 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591023 2.279973 0.000000 39 H 8.313201 4.706326 2.453947 0.000000 40 H 6.588441 6.321197 4.956458 4.302970 0.000000 41 H 4.192337 4.776082 4.296114 4.955310 2.475529 42 H 2.492073 7.491967 8.824271 10.689304 8.995050 43 H 3.226186 6.971171 8.516637 10.593774 9.603838 41 42 43 41 H 0.000000 42 H 6.655260 0.000000 43 H 7.230330 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257202 0.0643492 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7269953624 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6928516426 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000029 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1527. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1217 239. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1527. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3228 3102. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001261 -0.000000315 -0.000000053 2 9 -0.000000139 -0.000001636 0.000000049 3 9 -0.000000985 0.000001170 -0.000000109 4 8 0.000001333 0.000000859 -0.000000154 5 1 0.000001224 0.000000859 0.000000020 6 7 0.000000355 0.000002205 0.000000111 7 7 0.000000724 0.000001224 -0.000000042 8 7 0.000000602 0.000001699 -0.000000036 9 7 0.000000197 -0.000000039 -0.000000012 10 7 -0.000001175 -0.000001832 0.000000185 11 6 0.000000866 0.000001713 0.000000234 12 6 -0.000000398 0.000002296 -0.000000505 13 6 0.000000194 0.000001900 0.000000010 14 6 0.000000063 0.000000254 0.000000074 15 6 0.000000006 0.000000341 0.000000434 16 6 -0.000000159 -0.000000436 -0.000000164 17 6 -0.000000421 -0.000001649 -0.000000132 18 6 -0.000001131 0.000000064 0.000000051 19 6 -0.000001881 -0.000000703 0.000000266 20 6 -0.000001127 0.000000378 0.000000114 21 6 0.000000161 0.000001067 -0.000000510 22 6 0.000000337 0.000000089 -0.000000008 23 6 0.000001151 -0.000000836 -0.000000155 24 6 0.000000431 -0.000000666 0.000000040 25 6 0.000000090 -0.000000929 -0.000000076 26 6 0.000000565 -0.000001335 -0.000000027 27 6 0.000000165 -0.000001599 0.000000030 28 6 -0.000000520 -0.000001299 0.000000041 29 6 -0.000000897 -0.000000964 0.000000013 30 6 -0.000000671 -0.000000657 0.000000114 31 6 -0.000000772 -0.000001938 -0.000000203 32 1 0.000001227 0.000001412 0.000000057 33 1 -0.000000621 0.000002294 0.000000177 34 1 0.000000728 -0.000000647 -0.000000125 35 1 -0.000001637 -0.000001576 0.000000220 36 1 -0.000000413 0.000000744 0.000000221 37 1 0.000001643 -0.000001004 -0.000000142 38 1 0.000001180 -0.000001209 -0.000000109 39 1 0.000000627 -0.000001748 -0.000000133 40 1 -0.000001566 -0.000001053 0.000000110 41 1 -0.000000992 -0.000000537 0.000000101 42 1 -0.000000301 0.000001898 0.000000050 43 1 0.000000676 0.000002142 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002296 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 0.000000511 RMS 0.000000119 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 29 DE= 2.05D-11 DEPred=-4.32D-11 R=-4.74D-01 Trust test=-4.74D-01 RLast= 1.89D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00170 0.00209 0.00347 0.01021 0.01081 Eigenvalues --- 0.01222 0.01442 0.01485 0.01586 0.01796 Eigenvalues --- 0.01865 0.01878 0.01935 0.02023 0.02093 Eigenvalues --- 0.02100 0.02151 0.02157 0.02186 0.02191 Eigenvalues --- 0.02200 0.02212 0.02219 0.02248 0.02361 Eigenvalues --- 0.02402 0.02470 0.02485 0.02531 0.02628 Eigenvalues --- 0.02798 0.03146 0.04224 0.04590 0.05028 Eigenvalues --- 0.05536 0.05762 0.06214 0.06443 0.06643 Eigenvalues --- 0.07798 0.08203 0.09213 0.09919 0.12080 Eigenvalues --- 0.12929 0.15479 0.15854 0.15930 0.15960 Eigenvalues --- 0.15998 0.16001 0.16006 0.16074 0.16163 Eigenvalues --- 0.16497 0.17608 0.17820 0.20233 0.20822 Eigenvalues --- 0.21982 0.22283 0.22826 0.22949 0.23806 Eigenvalues --- 0.23810 0.24045 0.24378 0.24645 0.24962 Eigenvalues --- 0.24992 0.25071 0.25662 0.25943 0.27775 Eigenvalues --- 0.28827 0.30083 0.30529 0.31443 0.32344 Eigenvalues --- 0.33234 0.33545 0.34467 0.34775 0.34997 Eigenvalues --- 0.35081 0.35121 0.35267 0.35357 0.35402 Eigenvalues --- 0.35433 0.35514 0.35588 0.35738 0.35823 Eigenvalues --- 0.35984 0.36041 0.37135 0.40365 0.40486 Eigenvalues --- 0.42002 0.42551 0.43996 0.45823 0.46446 Eigenvalues --- 0.46677 0.47875 0.48153 0.48940 0.49672 Eigenvalues --- 0.50522 0.50992 0.51520 0.52416 0.53279 Eigenvalues --- 0.54938 0.56431 0.56835 0.58159 0.60357 Eigenvalues --- 0.64380 0.68811 1.28535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.22180414D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42066 0.57934 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 0.00000 0.00000 -0.00000 0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 -0.00000 0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 0.00000 2.59916 R7 2.56054 0.00000 -0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 -0.00000 0.00000 0.00000 2.86827 R19 2.05247 -0.00000 0.00000 -0.00000 0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 0.00000 -0.00001 0.00000 -0.00001 2.97855 R22 2.77333 -0.00000 0.00000 -0.00000 0.00000 2.77333 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99718 R26 2.54527 -0.00000 -0.00000 0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 0.00000 -0.00000 0.00000 -0.00000 2.52912 R32 2.79168 0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 -0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 -0.00000 0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 0.00000 -0.00000 0.00000 -0.00000 2.27729 A8 1.94943 0.00000 0.00000 -0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 0.00000 0.00000 -0.00000 0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 0.00000 -0.00000 1.90531 A18 1.96233 -0.00000 -0.00000 0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 -0.00000 0.00000 1.87555 A20 1.90564 0.00000 -0.00000 -0.00000 -0.00000 1.90564 A21 1.97541 0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 -0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 -0.00000 0.00000 -0.00000 2.00804 A24 2.11435 0.00000 0.00000 -0.00000 0.00000 2.11435 A25 2.11270 -0.00000 -0.00000 0.00000 -0.00000 2.11270 A26 2.02453 -0.00000 0.00000 -0.00000 0.00000 2.02454 A27 2.16551 0.00000 0.00000 -0.00000 0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 0.00000 -0.00000 1.95272 A29 2.07616 0.00000 -0.00000 0.00000 -0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 0.00000 -0.00000 2.09335 A31 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A32 2.08312 -0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 -0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08389 -0.00000 -0.00000 0.00000 -0.00000 2.08388 A37 2.04221 -0.00000 -0.00001 0.00000 -0.00001 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 0.00000 2.06090 A39 2.16625 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11884 0.00000 0.00001 -0.00000 0.00001 2.11885 A41 2.05894 0.00000 0.00000 -0.00000 0.00000 2.05894 A42 2.11174 0.00000 0.00000 -0.00000 0.00000 2.11175 A43 2.10811 -0.00000 -0.00001 0.00000 -0.00001 2.10810 A44 2.19298 0.00000 0.00000 -0.00000 0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12945 -0.00000 0.00000 -0.00000 0.00000 2.12945 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94661 -0.00000 -0.00000 -0.00000 -0.00000 1.94661 A49 1.99233 -0.00000 -0.00000 0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 -0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 0.00000 -0.00000 1.93177 A53 2.10238 0.00000 0.00000 -0.00000 0.00000 2.10238 A54 2.24898 -0.00000 0.00000 -0.00000 0.00000 2.24898 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 -0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 -0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 0.00000 -0.00000 2.08788 A60 2.07706 0.00000 -0.00000 0.00000 0.00000 2.07706 A61 2.10750 -0.00000 -0.00000 0.00000 -0.00000 2.10750 A62 2.10250 0.00000 -0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 -0.00000 0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09703 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 0.00000 -0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 -0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00666 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13244 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 -0.00000 0.00000 3.12291 D5 -0.84933 -0.00000 0.00000 -0.00000 0.00000 -0.84933 D6 1.68032 0.00000 0.00001 -0.00000 0.00000 1.68033 D7 2.90251 -0.00000 0.00001 -0.00000 0.00001 2.90251 D8 -0.00796 -0.00000 -0.00000 0.00000 0.00000 -0.00796 D9 3.13446 0.00000 0.00000 -0.00000 0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11801 0.00000 0.00000 -0.00000 0.00000 3.11801 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13526 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 -0.00000 0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 -0.00000 0.00000 0.00000 0.01967 D20 -0.84168 -0.00000 -0.00000 0.00000 0.00000 -0.84167 D21 -2.99533 -0.00000 -0.00000 0.00000 0.00000 -2.99533 D22 1.21491 -0.00000 -0.00000 0.00000 0.00000 1.21491 D23 2.27160 -0.00000 0.00000 -0.00000 -0.00000 2.27160 D24 0.11794 -0.00000 0.00000 -0.00000 0.00000 0.11794 D25 -1.95500 0.00000 0.00000 -0.00000 0.00000 -1.95500 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 -0.00001 -0.00000 -0.00001 1.17678 D31 -1.31004 -0.00000 -0.00001 0.00000 -0.00001 -1.31005 D32 -2.61580 -0.00000 -0.00001 0.00000 -0.00001 -2.61581 D33 -2.99541 0.00000 -0.00001 0.00000 -0.00001 -2.99542 D34 0.80095 -0.00000 -0.00001 0.00000 -0.00001 0.80094 D35 -0.50481 0.00000 -0.00001 0.00000 -0.00001 -0.50482 D36 -0.89806 -0.00000 -0.00001 -0.00000 -0.00001 -0.89806 D37 2.89831 -0.00000 -0.00001 0.00000 -0.00001 2.89829 D38 1.59254 -0.00000 -0.00001 0.00000 -0.00001 1.59253 D39 -0.03307 0.00000 0.00000 -0.00000 0.00000 -0.03307 D40 -2.58384 0.00000 -0.00000 0.00000 -0.00000 -2.58384 D41 2.44361 0.00000 0.00001 -0.00000 0.00001 2.44362 D42 -0.10716 0.00000 0.00000 0.00000 0.00000 -0.10716 D43 0.08074 -0.00000 -0.00000 0.00000 -0.00000 0.08074 D44 2.67715 -0.00000 -0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 -0.00000 0.00000 -2.39860 D46 0.19781 -0.00000 0.00000 -0.00000 -0.00000 0.19780 D47 -2.87877 -0.00000 -0.00002 0.00000 -0.00002 -2.87879 D48 0.27923 -0.00000 -0.00002 0.00000 -0.00002 0.27921 D49 -0.25758 -0.00000 -0.00002 0.00000 -0.00002 -0.25759 D50 2.90042 -0.00000 -0.00002 0.00000 -0.00001 2.90041 D51 2.30484 -0.00000 -0.00003 0.00000 -0.00002 2.30482 D52 -0.82035 -0.00000 -0.00003 0.00000 -0.00002 -0.82037 D53 0.02708 0.00000 0.00003 -0.00000 0.00003 0.02711 D54 3.06908 0.00000 0.00003 -0.00000 0.00002 3.06910 D55 -2.54460 0.00000 0.00003 -0.00000 0.00003 -2.54458 D56 0.49739 0.00000 0.00002 -0.00000 0.00002 0.49741 D57 1.18256 0.00000 0.00004 -0.00000 0.00003 1.18259 D58 -2.05863 0.00000 0.00003 -0.00000 0.00003 -2.05860 D59 -0.23422 -0.00000 0.00001 -0.00000 0.00001 -0.23421 D60 -2.57215 -0.00000 0.00001 -0.00000 0.00000 -2.57215 D61 2.28111 -0.00000 -0.00000 0.00000 -0.00000 2.28111 D62 -0.05682 -0.00000 -0.00001 0.00000 -0.00001 -0.05682 D63 3.12939 0.00000 0.00000 -0.00000 0.00000 3.12939 D64 -0.20669 -0.00000 0.00000 -0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91832 -0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84725 -0.00000 0.00001 -0.00000 0.00001 -2.84725 D68 0.46480 0.00000 0.00001 -0.00000 0.00001 0.46481 D69 0.48523 0.00000 0.00001 -0.00000 0.00000 0.48524 D70 -2.48590 0.00000 0.00001 -0.00000 0.00001 -2.48589 D71 -0.25182 -0.00000 -0.00000 0.00000 -0.00000 -0.25182 D72 2.70799 -0.00000 -0.00001 0.00000 -0.00001 2.70799 D73 2.79027 -0.00000 -0.00002 -0.00000 -0.00002 2.79025 D74 -0.24870 -0.00000 -0.00001 0.00000 -0.00001 -0.24871 D75 -0.05473 -0.00000 -0.00001 -0.00000 -0.00002 -0.05474 D76 3.07020 -0.00000 -0.00001 -0.00000 -0.00002 3.07018 D77 1.28109 -0.00000 -0.00002 -0.00000 -0.00002 1.28107 D78 -1.87718 -0.00000 -0.00002 -0.00000 -0.00002 -1.87720 D79 -2.67217 -0.00000 -0.00001 -0.00000 -0.00002 -2.67218 D80 0.45275 -0.00000 -0.00001 -0.00000 -0.00001 0.45274 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12191 0.00000 -0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95249 -0.00000 -0.00000 -0.00000 -0.00001 -2.95250 D86 0.18967 -0.00000 -0.00000 -0.00000 -0.00001 0.18967 D87 0.19965 -0.00000 -0.00000 -0.00000 -0.00001 0.19964 D88 -2.94137 -0.00000 -0.00000 -0.00000 -0.00001 -2.94138 D89 -3.13206 -0.00000 -0.00000 -0.00000 -0.00000 -3.13206 D90 0.02180 -0.00000 -0.00000 -0.00000 -0.00000 0.02180 D91 0.00896 0.00000 -0.00000 0.00000 0.00000 0.00896 D92 -3.12036 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13405 0.00000 0.00000 0.00000 0.00000 3.13405 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 -0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 -0.00000 0.00000 -0.00000 3.12471 D100 -0.01066 0.00000 -0.00000 0.00000 0.00000 -0.01066 D101 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D105 0.00335 0.00000 -0.00000 0.00000 0.00000 0.00335 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D108 -0.00167 0.00000 -0.00000 0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 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 0.000024 0.000004 NO Predicted change in Energy=-5.352164D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721847 5.243744 7.310639 2 9 0 -1.084160 8.017497 3.886636 3 9 0 3.938022 9.708404 4.055892 4 8 0 3.114086 5.633786 4.849452 5 1 0 3.284116 5.418551 3.910707 6 7 0 5.212994 7.482210 0.928323 7 7 0 4.354729 6.046531 2.436312 8 7 0 4.959632 7.083851 3.063270 9 7 0 2.065445 7.505609 8.473208 10 7 0 -0.534440 9.408737 15.376966 11 6 0 4.530737 6.334525 1.159210 12 6 0 5.460281 7.926972 2.149604 13 6 0 4.959983 7.156817 4.514378 14 6 0 3.561072 6.918528 5.052947 15 6 0 2.448764 8.030809 4.953240 16 6 0 1.090580 7.559654 4.614037 17 6 0 0.150209 8.435732 4.211134 18 6 0 0.392228 9.854540 4.357327 19 6 0 1.681740 10.263500 4.334144 20 6 0 2.691191 9.395239 4.469508 21 6 0 3.116231 7.540159 6.305743 22 6 0 2.335009 6.873579 7.367704 23 6 0 1.062629 5.467363 8.877216 24 6 0 1.343736 6.721194 9.345030 25 6 0 0.941890 7.282060 10.649759 26 6 0 0.408249 6.470589 11.658910 27 6 0 0.024780 7.012429 12.875031 28 6 0 0.177356 8.385449 13.100743 29 6 0 0.716011 9.205966 12.103640 30 6 0 1.093879 8.652892 10.890212 31 6 0 -0.216224 8.951385 14.359615 32 1 0 4.154017 5.693308 0.375734 33 1 0 5.983920 8.833277 2.413893 34 1 0 0.855411 6.507591 4.707240 35 1 0 -0.445326 10.491072 4.637794 36 1 0 3.761075 8.313006 6.711190 37 1 0 0.503692 4.675695 9.354137 38 1 0 0.298462 5.402886 11.505261 39 1 0 -0.386116 6.376939 13.651055 40 1 0 0.834820 10.268843 12.280671 41 1 0 1.511412 9.282093 10.113462 42 1 0 5.357506 8.124316 4.806926 43 1 0 5.603526 6.368669 4.913099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224096 0.000000 3 F 5.952982 5.301898 0.000000 4 O 2.854453 4.922841 4.232153 0.000000 5 H 3.745769 5.083004 4.341832 0.977998 0.000000 6 N 7.611360 6.977987 4.045142 4.816362 4.107782 7 N 5.597821 5.964031 4.025667 2.744595 1.927281 8 N 5.648841 6.170661 2.986179 2.949437 2.509726 9 N 2.566254 5.587368 5.279349 4.211291 5.163079 10 N 9.354337 11.587296 12.176183 11.763951 12.727060 11 C 6.849800 6.465162 4.486105 4.014452 3.156550 12 C 6.914614 6.771645 3.020713 4.248825 3.758902 13 C 4.686625 6.137304 2.786613 2.416452 2.488879 14 C 3.359290 4.913879 2.986573 1.375416 1.905610 15 C 3.722026 3.690444 2.416080 2.489809 2.934038 16 C 3.610208 2.338424 3.610620 2.803384 3.144931 17 C 4.718662 1.343088 3.998915 4.128307 4.360620 18 C 5.634659 2.403331 3.561582 5.046331 5.314177 19 C 5.836016 3.590960 2.340163 4.873542 5.120589 20 C 5.123141 4.060934 1.350458 3.804173 4.059293 21 C 2.868388 4.870648 3.230860 2.398968 3.203998 22 C 1.742294 5.011696 4.644780 2.913012 3.868946 23 C 1.714274 6.001481 7.035586 4.523168 5.440919 24 C 2.542552 6.113031 6.605204 4.952455 5.915558 25 C 3.989083 7.098280 7.638260 6.409274 7.373839 26 C 4.705119 8.064022 8.986023 7.374992 8.331389 27 C 6.080356 9.112143 10.017931 8.709442 9.670720 28 C 6.766171 9.307340 9.884440 9.180405 10.144516 29 C 6.299505 8.495423 8.683319 8.434125 9.384232 30 C 4.982969 7.361906 7.477378 7.048902 7.998224 31 C 8.196998 10.550296 11.135418 10.608516 11.572078 32 H 7.362776 6.720624 5.450799 4.593381 3.650787 33 H 7.418096 7.265826 2.765449 4.940106 4.603232 34 H 3.020878 2.591360 4.491319 2.425978 2.778323 35 H 6.274966 2.662879 4.490537 6.025566 6.337812 36 H 3.733385 5.616203 3.004838 3.326092 4.055622 37 H 2.445907 6.601703 8.074291 5.293796 6.157396 38 H 4.432404 8.172593 9.342215 7.230549 8.160370 39 H 6.777058 9.925854 11.039202 9.501153 10.452918 40 H 7.123177 8.900048 8.808572 9.049962 9.979012 41 H 4.920200 6.863640 6.539445 6.602160 7.519549 42 H 5.271082 6.507950 2.255731 3.352236 3.524673 43 H 4.699052 6.964008 3.829169 2.596424 2.699477 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175139 6.619202 6.149929 0.000000 10 N 15.668688 14.236184 13.682728 7.618608 0.000000 11 C 1.354978 1.320950 2.090666 7.806642 15.402967 12 C 1.323061 2.200114 1.340256 7.189604 14.597788 13 C 3.609666 2.432576 1.452942 4.916537 12.379647 14 C 4.478739 2.870026 2.437646 3.778855 11.382431 15 C 4.913439 3.728939 3.282252 3.579517 10.929422 16 C 5.530351 4.205555 4.195334 3.980764 11.040854 17 C 6.108833 5.151336 5.125985 4.764298 11.229038 18 C 6.373837 5.821739 5.496588 5.025694 11.067515 19 C 5.639587 5.341298 4.740239 4.988491 11.295397 20 C 4.749648 4.256182 3.530701 4.471227 11.374424 21 C 5.772037 4.328660 3.757656 2.408993 9.955203 22 C 7.079467 5.392764 5.045891 1.301639 8.877445 23 C 9.190758 7.256625 7.183428 2.307229 7.767355 24 C 9.294690 7.566481 7.257185 1.377042 6.865471 25 C 10.620202 8.979683 8.586987 2.459619 5.389694 26 C 11.800612 10.040460 9.745574 3.737146 4.831699 27 C 13.033115 11.342322 10.983102 4.876842 3.509230 28 C 13.203836 11.689785 11.194427 5.074750 2.595181 29 C 12.168890 10.801829 10.209798 4.229920 3.509902 30 C 10.843285 9.428398 8.869440 2.846421 4.832565 31 C 14.561404 13.095684 12.565213 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556614 16.150015 33 H 2.150959 3.228113 2.128696 7.337060 14.521069 34 H 5.849669 4.197013 4.458626 4.079550 11.144119 35 H 7.404729 6.902246 6.580415 5.470591 10.793944 36 H 6.019953 4.874824 4.031710 2.575220 9.733846 37 H 10.052283 8.035296 8.076486 3.350153 7.730063 38 H 11.846849 9.955572 9.788737 4.091090 5.632998 39 H 13.944159 12.180117 11.881833 5.839020 3.491786 40 H 12.482368 11.275152 10.588613 4.862785 3.493093 41 H 10.065191 8.802951 8.150320 2.480582 5.648541 42 H 3.934049 3.307954 2.069108 4.966094 12.169245 43 H 4.155831 2.792443 2.085175 5.146360 12.506364 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054936 3.612942 1.517824 0.000000 15 C 4.648296 4.115870 2.694937 1.576180 0.000000 16 C 5.027072 5.030172 3.891593 2.589791 1.477061 17 C 5.737450 5.718881 4.986132 3.826820 2.449090 18 C 6.304420 5.854461 5.307237 4.375572 2.812551 19 C 5.799469 4.950651 4.520049 3.903513 2.440597 20 C 4.869289 3.899438 3.187470 2.689088 1.467800 21 C 5.471854 4.787241 2.599108 1.467585 1.586038 22 C 6.607360 6.172967 3.887439 2.619800 2.679881 23 C 8.505725 8.405342 6.089169 4.793029 4.887762 24 C 8.792846 8.376992 6.049976 4.835028 4.714234 25 C 10.190592 9.648025 7.335097 6.190038 5.939834 26 C 11.280830 10.866046 8.499031 7.333463 7.180808 27 C 12.570746 12.058848 9.709665 8.584822 8.346710 28 C 12.874721 12.167454 9.904985 8.852594 8.465629 29 C 11.940597 11.100754 8.933487 7.939711 7.450614 30 C 10.577298 9.797481 7.605015 6.570291 6.121302 31 C 14.269979 13.503943 11.266867 10.247660 9.819853 32 H 1.080236 3.137227 4.463162 4.871249 5.415289 33 H 3.151148 1.079553 2.875936 4.062150 4.426010 34 H 5.111408 5.455361 4.160072 2.758439 2.217990 35 H 7.357896 6.902311 6.352154 5.383926 3.811582 36 H 5.944010 4.883071 2.756835 2.175854 2.211828 37 H 9.280390 9.329730 7.031200 5.733944 5.865833 38 H 11.216991 10.979239 8.583618 7.387432 7.379618 39 H 13.424733 12.994858 10.614511 9.476343 9.296442 40 H 12.362263 11.380586 9.328289 8.420038 7.829742 41 H 9.898643 8.991827 6.910802 5.949484 5.391868 42 H 4.146412 2.666620 1.086123 2.177528 2.913921 43 H 3.904322 3.175804 1.092841 2.119792 3.566068 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412487 1.446707 0.000000 19 C 2.781833 2.387772 1.353006 0.000000 20 C 2.439716 2.728370 2.347077 1.338354 0.000000 21 C 2.639226 3.739883 4.070979 3.655346 2.644568 22 C 3.098707 4.144588 4.660782 4.595738 3.858131 23 C 4.749017 5.605002 6.334520 6.635189 6.124403 24 C 4.811383 5.542657 5.966607 6.145825 5.721614 25 C 6.043931 6.588901 6.820152 7.023059 6.761736 26 C 7.161136 7.706993 8.047638 8.346266 8.090297 27 C 8.347419 8.780925 8.986873 9.287719 9.134569 28 C 8.575553 8.889793 8.868580 9.090848 9.046395 29 C 7.677551 7.950160 7.780156 7.900384 7.887783 30 C 6.370679 6.748908 6.679435 6.776553 6.657922 31 C 9.930808 10.168178 10.061395 10.287565 10.318153 32 H 5.552576 6.185601 6.878953 6.532061 5.709916 33 H 5.514302 6.117214 6.007240 4.923582 3.922171 34 H 1.082048 2.112146 3.396917 3.863790 3.430031 35 H 3.309500 2.182000 1.088730 2.160649 3.326697 36 H 3.478094 4.393597 4.389319 3.711928 2.709431 37 H 5.579445 6.380698 7.197289 7.603400 7.135745 38 H 7.264164 7.900913 8.421340 8.772910 8.435986 39 H 9.232938 9.676693 9.953537 10.304670 10.143015 40 H 8.135256 8.303398 7.946502 7.991532 8.076110 41 H 5.778199 6.116101 5.891804 5.864529 5.767053 42 H 4.308446 5.250514 5.277291 4.279123 2.972934 43 H 4.677025 5.874025 6.294267 5.557455 4.223576 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588804 2.539608 1.475930 0.000000 26 C 6.093730 4.721149 3.028612 2.508382 1.400587 27 C 7.279499 5.973867 4.409862 3.779599 2.421906 28 C 7.451411 6.309434 5.209329 4.270313 2.794513 29 C 6.492424 5.521799 4.950465 3.765376 2.422025 30 C 5.132781 4.136958 3.768385 2.486257 1.400036 31 C 8.829590 7.727411 6.620466 5.705549 4.229765 32 H 6.297052 7.320483 9.048919 9.455289 10.881060 33 H 5.004228 6.457183 8.793351 8.604236 9.780482 34 H 2.955116 3.066141 4.302756 4.668317 5.993397 35 H 4.916771 5.316853 6.744204 6.290533 6.954557 36 H 1.085129 2.129936 4.480063 3.913376 4.952068 37 H 4.931858 3.482863 1.080094 2.211294 2.943432 38 H 6.288302 4.840438 2.737650 2.738089 2.162679 39 H 8.220287 6.865251 5.071068 4.653252 3.404501 40 H 6.953439 6.157566 5.889788 4.632796 3.404733 41 H 4.484251 3.744121 4.035080 2.678957 2.147580 42 H 2.758806 4.154205 6.486342 6.218802 7.371957 43 H 3.081961 4.118644 6.094778 6.157280 7.448113 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914067 13.229629 13.601004 12.716226 11.343625 33 H 11.051730 12.176299 12.170683 11.035441 9.787391 34 H 6.966134 8.225425 8.627688 7.874476 6.548917 35 H 8.135659 8.953996 8.743163 7.664141 6.696327 36 H 6.254269 7.324229 7.326301 6.256860 4.969274 37 H 2.922795 4.252808 5.282597 5.303602 4.304178 38 H 1.084274 2.131150 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407723 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612761 9.734915 9.782104 8.715244 7.447435 43 H 8.515119 9.743161 10.027374 9.145596 7.828184 31 32 33 34 35 31 C 0.000000 32 H 15.008764 0.000000 33 H 13.459421 4.166778 0.000000 34 H 10.014433 5.505071 6.080284 0.000000 35 H 9.845656 7.895420 7.002088 4.191046 0.000000 36 H 8.644353 6.866966 4.866055 3.964621 5.170760 37 H 6.622282 9.745365 9.771662 5.007314 7.547393 38 H 4.583021 11.782021 11.258108 6.909678 8.579334 39 H 2.675573 14.046861 13.148566 9.030519 9.908001 40 H 2.676266 13.178774 11.221737 8.456021 7.752531 41 H 4.596075 10.709159 8.915612 6.111909 5.939142 42 H 11.090734 5.195541 2.573252 4.784621 6.269211 43 H 11.391952 4.810911 3.530584 4.754605 7.325204 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591025 2.279970 0.000000 39 H 8.313199 4.706325 2.453947 0.000000 40 H 6.588428 6.321198 4.956458 4.302971 0.000000 41 H 4.192323 4.776084 4.296114 4.955310 2.475529 42 H 2.492071 7.491971 8.824274 10.689301 8.995029 43 H 3.226175 6.971176 8.516633 10.593760 9.603802 41 42 43 41 H 0.000000 42 H 6.655240 0.000000 43 H 7.230298 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257195 0.0643491 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7263926411 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6922489392 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000014 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1797 1306. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2010 731. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001309 -0.000000333 -0.000000077 2 9 -0.000000086 -0.000001673 0.000000030 3 9 -0.000001136 0.000001205 0.000000177 4 8 0.000001295 0.000000705 -0.000000128 5 1 0.000001242 0.000000842 -0.000000019 6 7 0.000000165 0.000002194 0.000000063 7 7 0.000000974 0.000001448 -0.000000047 8 7 0.000000408 0.000001781 0.000000040 9 7 0.000000020 -0.000000069 -0.000000109 10 7 -0.000001238 -0.000001811 0.000000208 11 6 0.000000662 0.000001639 0.000000088 12 6 -0.000000143 0.000002000 -0.000000143 13 6 0.000000385 0.000001847 -0.000000163 14 6 0.000000207 0.000000207 0.000000082 15 6 -0.000000209 0.000000801 -0.000000014 16 6 0.000000063 -0.000000508 0.000000061 17 6 -0.000000648 -0.000001272 -0.000000021 18 6 -0.000001271 -0.000000904 0.000000090 19 6 -0.000001203 -0.000000005 0.000000065 20 6 -0.000001325 0.000000102 0.000000077 21 6 0.000000114 0.000000777 -0.000000184 22 6 0.000000393 0.000000026 0.000000082 23 6 0.000001357 -0.000000795 -0.000000155 24 6 0.000000390 -0.000000598 -0.000000041 25 6 0.000000168 -0.000000849 -0.000000060 26 6 0.000000585 -0.000001269 -0.000000022 27 6 0.000000290 -0.000001287 0.000000094 28 6 -0.000000598 -0.000001325 0.000000178 29 6 -0.000001116 -0.000001130 0.000000196 30 6 -0.000000644 -0.000000746 0.000000091 31 6 -0.000000665 -0.000002030 -0.000000483 32 1 0.000001128 0.000001453 -0.000000046 33 1 -0.000000631 0.000002354 0.000000140 34 1 0.000000655 -0.000000635 -0.000000025 35 1 -0.000001735 -0.000001394 0.000000017 36 1 -0.000000455 0.000000889 0.000000140 37 1 0.000001679 -0.000001047 -0.000000145 38 1 0.000001240 -0.000001281 -0.000000101 39 1 0.000000672 -0.000001762 -0.000000128 40 1 -0.000001644 -0.000001043 0.000000062 41 1 -0.000001040 -0.000000519 0.000000039 42 1 -0.000000318 0.000001939 0.000000082 43 1 0.000000705 0.000002076 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002354 RMS 0.000000910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000428 RMS 0.000000097 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 30 DE= -1.64D-11 DEPred=-5.35D-11 R= 3.06D-01 Trust test= 3.06D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00152 0.00268 0.00426 0.00995 0.01082 Eigenvalues --- 0.01256 0.01441 0.01499 0.01598 0.01795 Eigenvalues --- 0.01867 0.01880 0.01927 0.02006 0.02093 Eigenvalues --- 0.02100 0.02127 0.02152 0.02158 0.02186 Eigenvalues --- 0.02197 0.02212 0.02222 0.02235 0.02369 Eigenvalues --- 0.02439 0.02473 0.02478 0.02540 0.02624 Eigenvalues --- 0.02871 0.03151 0.04013 0.04272 0.05084 Eigenvalues --- 0.05521 0.05765 0.06192 0.06449 0.06656 Eigenvalues --- 0.07716 0.08193 0.09215 0.10113 0.12290 Eigenvalues --- 0.12975 0.15368 0.15851 0.15928 0.15958 Eigenvalues --- 0.15987 0.15999 0.16002 0.16020 0.16137 Eigenvalues --- 0.16534 0.17549 0.17814 0.20425 0.20905 Eigenvalues --- 0.21958 0.22211 0.22799 0.22946 0.23801 Eigenvalues --- 0.23854 0.24118 0.24376 0.24397 0.24956 Eigenvalues --- 0.25001 0.25076 0.25718 0.25947 0.27353 Eigenvalues --- 0.28893 0.29934 0.30374 0.31515 0.32290 Eigenvalues --- 0.33207 0.33481 0.34424 0.34741 0.34995 Eigenvalues --- 0.35068 0.35131 0.35269 0.35371 0.35401 Eigenvalues --- 0.35434 0.35516 0.35580 0.35737 0.35817 Eigenvalues --- 0.35984 0.36058 0.37011 0.40299 0.40655 Eigenvalues --- 0.42067 0.42556 0.43857 0.45817 0.46195 Eigenvalues --- 0.46663 0.47856 0.48216 0.48799 0.49538 Eigenvalues --- 0.50173 0.50979 0.51495 0.52395 0.53273 Eigenvalues --- 0.54831 0.56410 0.56788 0.58110 0.60252 Eigenvalues --- 0.64374 0.68131 1.28585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.69815647D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60791 0.39209 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 -0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 0.00000 -0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 -0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 -0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 -0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86827 0.00000 -0.00000 0.00000 0.00000 2.86827 R19 2.05247 -0.00000 -0.00000 0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 0.00000 -0.00000 0.00000 2.06517 R21 2.97855 0.00000 0.00000 0.00000 0.00000 2.97855 R22 2.77333 0.00000 -0.00000 0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 -0.00000 0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 0.00000 -0.00000 2.77374 R25 2.99718 0.00000 0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 0.00000 0.00000 -0.00000 0.00000 2.54527 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 -0.00000 0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 -0.00000 0.00000 2.05740 R31 2.52912 -0.00000 0.00000 -0.00000 0.00000 2.52912 R32 2.79168 0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 0.00000 2.05060 R34 2.58413 0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 -0.00000 0.00000 2.04108 R36 2.78910 0.00000 -0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 -0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 -0.00000 0.00000 0.00000 2.64568 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 0.00000 -0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 0.00000 -0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 -0.00000 0.00000 1.79365 A5 1.91029 0.00000 -0.00000 0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 0.00000 0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94943 A9 2.00039 0.00000 -0.00000 0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 -0.00000 0.00000 -0.00000 1.92621 A13 2.21286 0.00000 -0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 -0.00000 -0.00000 0.00000 0.00000 1.92439 A16 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 -0.00000 0.00000 1.96232 A19 1.87555 -0.00000 -0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 0.00000 1.90564 A21 1.97542 -0.00000 -0.00000 0.00000 -0.00000 1.97542 A22 2.00475 0.00000 -0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 -0.00000 -0.00000 2.11435 A25 2.11270 0.00000 0.00000 -0.00000 -0.00000 2.11270 A26 2.02454 -0.00000 -0.00000 -0.00000 -0.00000 2.02453 A27 2.16552 0.00000 -0.00000 -0.00000 -0.00000 2.16551 A28 1.95272 0.00000 0.00000 -0.00000 0.00000 1.95272 A29 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 -0.00000 -0.00000 0.00000 0.00000 2.09809 A32 2.08312 0.00000 0.00000 -0.00000 0.00000 2.08312 A33 2.10185 0.00000 -0.00000 0.00000 -0.00000 2.10185 A34 2.10759 0.00000 -0.00000 0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 -0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 0.00000 -0.00000 2.06090 A39 2.16626 0.00000 -0.00000 0.00000 0.00000 2.16626 A40 2.11885 -0.00000 -0.00000 0.00000 -0.00000 2.11885 A41 2.05894 -0.00000 -0.00000 0.00000 -0.00000 2.05894 A42 2.11175 -0.00000 -0.00000 0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 -0.00000 0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 -0.00000 0.00000 0.00000 2.02696 A46 2.12945 0.00000 -0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 -0.00000 0.00000 0.00000 1.92664 A48 1.94661 0.00000 0.00000 -0.00000 0.00000 1.94661 A49 1.99233 0.00000 0.00000 -0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 -0.00000 -0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 -0.00000 -0.00000 2.20791 A58 2.11825 -0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07706 -0.00000 -0.00000 0.00000 0.00000 2.07706 A61 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 0.00000 -0.00000 0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 -0.00000 0.00000 0.00000 2.09549 A67 2.09703 0.00000 -0.00000 0.00000 0.00000 2.09703 A68 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 0.00000 -0.00000 0.00000 2.08846 A71 2.09532 0.00000 -0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 -0.00000 -0.00000 3.13244 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84933 0.00000 -0.00000 -0.00000 -0.00000 -0.84934 D6 1.68033 -0.00000 -0.00000 -0.00000 -0.00001 1.68032 D7 2.90251 -0.00000 -0.00000 -0.00000 -0.00001 2.90251 D8 -0.00796 -0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 -0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 -0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 -0.00000 0.00000 0.00000 3.11801 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 -0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 -0.00000 0.00000 0.00000 3.13527 D18 -3.11981 0.00000 0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 -0.00000 -0.00000 -0.00000 0.01967 D20 -0.84167 0.00000 -0.00000 0.00001 0.00001 -0.84167 D21 -2.99533 0.00000 -0.00000 0.00001 0.00001 -2.99532 D22 1.21491 0.00000 -0.00000 0.00001 0.00001 1.21492 D23 2.27160 0.00000 0.00000 0.00001 0.00001 2.27161 D24 0.11794 0.00000 -0.00000 0.00001 0.00001 0.11795 D25 -1.95500 -0.00000 -0.00000 0.00001 0.00001 -1.95499 D26 -0.00365 0.00000 0.00000 -0.00000 0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17678 0.00000 0.00000 -0.00000 0.00000 1.17678 D31 -1.31005 0.00000 0.00000 -0.00000 0.00000 -1.31005 D32 -2.61581 0.00000 0.00000 -0.00000 0.00000 -2.61581 D33 -2.99542 -0.00000 0.00000 -0.00000 0.00000 -2.99542 D34 0.80094 0.00000 0.00000 -0.00000 0.00000 0.80094 D35 -0.50482 0.00000 0.00000 -0.00000 0.00000 -0.50482 D36 -0.89806 0.00000 0.00000 -0.00000 0.00000 -0.89806 D37 2.89829 0.00000 0.00000 -0.00000 0.00000 2.89830 D38 1.59253 0.00000 0.00000 -0.00000 0.00000 1.59254 D39 -0.03307 -0.00000 -0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 0.00000 0.00000 0.00000 0.00001 -2.58384 D41 2.44362 -0.00000 -0.00000 0.00000 0.00000 2.44362 D42 -0.10716 -0.00000 -0.00000 0.00001 0.00001 -0.10715 D43 0.08074 0.00000 0.00000 -0.00000 0.00000 0.08074 D44 2.67714 0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 -0.00000 -0.00000 0.19780 D47 -2.87879 0.00000 0.00001 -0.00000 0.00001 -2.87878 D48 0.27921 0.00000 0.00001 0.00000 0.00001 0.27922 D49 -0.25759 0.00000 0.00001 -0.00000 0.00000 -0.25759 D50 2.90041 0.00000 0.00001 -0.00000 0.00000 2.90041 D51 2.30482 0.00000 0.00001 -0.00000 0.00001 2.30483 D52 -0.82037 0.00000 0.00001 -0.00000 0.00001 -0.82036 D53 0.02711 -0.00000 -0.00001 0.00000 -0.00001 0.02710 D54 3.06910 -0.00000 -0.00001 0.00000 -0.00001 3.06910 D55 -2.54458 -0.00000 -0.00001 0.00001 -0.00000 -2.54458 D56 0.49741 -0.00000 -0.00001 0.00000 -0.00000 0.49741 D57 1.18259 -0.00000 -0.00001 0.00000 -0.00001 1.18258 D58 -2.05860 -0.00000 -0.00001 0.00000 -0.00001 -2.05861 D59 -0.23421 0.00000 -0.00000 0.00000 -0.00000 -0.23422 D60 -2.57215 0.00000 -0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05682 0.00000 0.00000 0.00000 0.00000 -0.05682 D63 3.12939 -0.00000 -0.00000 0.00000 -0.00000 3.12939 D64 -0.20668 0.00000 -0.00000 0.00000 -0.00000 -0.20669 D65 -0.02878 0.00000 -0.00000 0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 -0.00000 -0.00000 2.91832 D67 -2.84725 -0.00000 -0.00000 0.00000 -0.00000 -2.84725 D68 0.46481 -0.00000 -0.00000 0.00000 -0.00000 0.46481 D69 0.48524 -0.00000 -0.00000 0.00000 -0.00000 0.48524 D70 -2.48589 -0.00000 -0.00000 0.00000 -0.00000 -2.48589 D71 -0.25182 0.00000 0.00000 -0.00000 0.00000 -0.25182 D72 2.70799 0.00000 0.00000 -0.00000 0.00000 2.70799 D73 2.79025 0.00000 0.00001 -0.00000 0.00000 2.79025 D74 -0.24871 0.00000 0.00000 -0.00000 0.00000 -0.24871 D75 -0.05474 0.00000 0.00001 0.00001 0.00002 -0.05473 D76 3.07018 0.00000 0.00001 0.00001 0.00001 3.07019 D77 1.28107 0.00000 0.00001 0.00001 0.00002 1.28108 D78 -1.87720 0.00000 0.00001 0.00001 0.00001 -1.87718 D79 -2.67218 0.00000 0.00001 0.00001 0.00002 -2.67217 D80 0.45274 0.00000 0.00001 0.00001 0.00002 0.45275 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D83 -3.12191 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95250 0.00000 0.00000 0.00001 0.00001 -2.95249 D86 0.18967 0.00000 0.00000 0.00001 0.00001 0.18968 D87 0.19964 0.00000 0.00000 0.00001 0.00001 0.19965 D88 -2.94138 0.00000 0.00000 0.00001 0.00001 -2.94137 D89 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13206 D90 0.02180 0.00000 0.00000 0.00000 0.00000 0.02180 D91 0.00896 -0.00000 -0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12036 D93 3.13405 -0.00000 -0.00000 -0.00000 -0.00000 3.13405 D94 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D102 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00438 -0.00000 -0.00000 -0.00000 -0.00000 -0.00438 D105 0.00335 -0.00000 -0.00000 0.00000 -0.00000 0.00335 D106 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 -0.00000 0.00000 0.00000 0.00149 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=-3.094604D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721870 5.243733 7.310650 2 9 0 -1.084156 8.017513 3.886652 3 9 0 3.938035 9.708398 4.055899 4 8 0 3.114080 5.633783 4.849450 5 1 0 3.284101 5.418554 3.910701 6 7 0 5.212985 7.482214 0.928318 7 7 0 4.354705 6.046540 2.436303 8 7 0 4.959625 7.083848 3.063263 9 7 0 2.065450 7.505606 8.473208 10 7 0 -0.534473 9.408745 15.376950 11 6 0 4.530711 6.334537 1.159201 12 6 0 5.460283 7.926965 2.149600 13 6 0 4.959984 7.156806 4.514372 14 6 0 3.561074 6.918522 5.052947 15 6 0 2.448770 8.030811 4.953248 16 6 0 1.090583 7.559662 4.614050 17 6 0 0.150216 8.435743 4.211145 18 6 0 0.392242 9.854550 4.357334 19 6 0 1.681756 10.263504 4.334148 20 6 0 2.691202 9.395239 4.469514 21 6 0 3.116241 7.540153 6.305746 22 6 0 2.335020 6.873574 7.367708 23 6 0 1.062651 5.467354 8.877225 24 6 0 1.343746 6.721189 9.345034 25 6 0 0.941893 7.282058 10.649759 26 6 0 0.408267 6.470585 11.658917 27 6 0 0.024791 7.012428 12.875034 28 6 0 0.177341 8.385452 13.100735 29 6 0 0.715980 9.205971 12.103625 30 6 0 1.093856 8.652895 10.890201 31 6 0 -0.216248 8.951390 14.359603 32 1 0 4.153980 5.693330 0.375724 33 1 0 5.983937 8.833261 2.413891 34 1 0 0.855409 6.507600 4.707259 35 1 0 -0.445309 10.491087 4.637799 36 1 0 3.761091 8.312996 6.711193 37 1 0 0.503718 4.675683 9.354149 38 1 0 0.298501 5.402879 11.505277 39 1 0 -0.386093 6.376936 13.651064 40 1 0 0.834769 10.268852 12.280647 41 1 0 1.511376 9.282097 10.113446 42 1 0 5.357513 8.124302 4.806923 43 1 0 5.603524 6.368653 4.913087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224117 0.000000 3 F 5.952984 5.301900 0.000000 4 O 2.854451 4.922838 4.232152 0.000000 5 H 3.745768 5.082995 4.341828 0.977998 0.000000 6 N 7.611362 6.977985 4.045140 4.816365 4.107785 7 N 5.597819 5.964014 4.025656 2.744594 1.927280 8 N 5.648838 6.170656 2.986174 2.949438 2.509728 9 N 2.566254 5.587357 5.279346 4.211291 5.163078 10 N 9.354336 11.587261 12.176178 11.763951 12.727058 11 C 6.849800 6.465148 4.486096 4.014453 3.156551 12 C 6.914615 6.771649 3.020714 4.248828 3.758906 13 C 4.686619 6.137302 2.786610 2.416451 2.488880 14 C 3.359287 4.913877 2.986572 1.375416 1.905609 15 C 3.722033 3.690443 2.416080 2.489810 2.934036 16 C 3.610221 2.338424 3.610621 2.803384 3.144927 17 C 4.718681 1.343088 3.998916 4.128305 4.360612 18 C 5.634680 2.403331 3.561582 5.046330 5.314169 19 C 5.836032 3.590961 2.340163 4.873541 5.120582 20 C 5.123149 4.060934 1.350458 3.804172 4.059289 21 C 2.868387 4.870649 3.230858 2.398968 3.203997 22 C 1.742294 5.011697 4.644779 2.913012 3.868945 23 C 1.714274 6.001492 7.035587 4.523167 5.440918 24 C 2.542552 6.113026 6.605203 4.952455 5.915556 25 C 3.989083 7.098266 7.638258 6.409274 7.373838 26 C 4.705119 8.064019 8.986021 7.374992 8.331388 27 C 6.080356 9.112133 10.017928 8.709442 9.670719 28 C 6.766170 9.307313 9.884436 9.180405 10.144514 29 C 6.299504 8.495384 8.683315 8.434125 9.384230 30 C 4.982968 7.361871 7.477374 7.048902 7.998222 31 C 8.196997 10.550265 11.135414 10.608516 11.572075 32 H 7.362777 6.720604 5.450788 4.593382 3.650788 33 H 7.418097 7.265839 2.765460 4.940110 4.603236 34 H 3.020887 2.591360 4.491320 2.425978 2.778322 35 H 6.274992 2.662878 4.490537 6.025567 6.337805 36 H 3.733382 5.616205 3.004836 3.326092 4.055621 37 H 2.445908 6.601719 8.074293 5.293795 6.157395 38 H 4.432404 8.172606 9.342213 7.230549 8.160370 39 H 6.777058 9.925851 11.039199 9.501153 10.452918 40 H 7.123176 8.899997 8.808567 9.049962 9.979008 41 H 4.920199 6.863594 6.539441 6.602159 7.519545 42 H 5.271075 6.507950 2.255729 3.352236 3.524674 43 H 4.699041 6.964005 3.829166 2.596423 2.699479 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175139 6.619199 6.149930 0.000000 10 N 15.668687 14.236180 13.682732 7.618608 0.000000 11 C 1.354978 1.320950 2.090666 7.806639 15.402962 12 C 1.323061 2.200114 1.340256 7.189608 14.597793 13 C 3.609666 2.432576 1.452942 4.916541 12.379656 14 C 4.478741 2.870023 2.437646 3.778855 11.382432 15 C 4.913441 3.728932 3.282251 3.579510 10.929410 16 C 5.530354 4.205545 4.195334 3.980752 11.040830 17 C 6.108830 5.151319 5.125980 4.764290 11.229013 18 C 6.373829 5.821719 5.496580 5.025692 11.067496 19 C 5.639578 5.341279 4.740231 4.988491 11.295386 20 C 4.749644 4.256169 3.530696 4.471224 11.374415 21 C 5.772038 4.328656 3.757655 2.408994 9.955204 22 C 7.079468 5.392761 5.045891 1.301639 8.877445 23 C 9.190760 7.256622 7.183427 2.307229 7.767354 24 C 9.294690 7.566477 7.257185 1.377042 6.865470 25 C 10.620203 8.979680 8.586989 2.459619 5.389693 26 C 11.800612 10.040457 9.745574 3.737146 4.831699 27 C 13.033115 11.342319 10.983103 4.876842 3.509230 28 C 13.203836 11.689782 11.194430 5.074750 2.595180 29 C 12.168890 10.801825 10.209802 4.229921 3.509901 30 C 10.843285 9.428394 8.869444 2.846422 4.832565 31 C 14.561403 13.095680 12.565217 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556609 16.150005 33 H 2.150959 3.228113 2.128696 7.337066 14.521079 34 H 5.849678 4.197010 4.458629 4.079533 11.144089 35 H 7.404719 6.902226 6.580407 5.470592 10.793924 36 H 6.019953 4.874821 4.031709 2.575224 9.733853 37 H 10.052285 8.035293 8.076485 3.350153 7.730061 38 H 11.846850 9.955570 9.788735 4.091089 5.632998 39 H 13.944159 12.180115 11.881833 5.839019 3.491786 40 H 12.482368 11.275149 10.588619 4.862786 3.493093 41 H 10.065191 8.802947 8.150325 2.480584 5.648541 42 H 3.934049 3.307953 2.069108 4.966097 12.169256 43 H 4.155829 2.792447 2.085175 5.146367 12.506382 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054935 3.612946 1.517824 0.000000 15 C 4.648292 4.115876 2.694938 1.576181 0.000000 16 C 5.027066 5.030179 3.891592 2.589791 1.477061 17 C 5.737436 5.718884 4.986130 3.826819 2.449090 18 C 6.304401 5.854461 5.307235 4.375572 2.812551 19 C 5.799450 4.950650 4.520048 3.903513 2.440597 20 C 4.869277 3.899440 3.187469 2.689088 1.467799 21 C 5.471852 4.787244 2.599108 1.467585 1.586037 22 C 6.607358 6.172970 3.887439 2.619799 2.679879 23 C 8.505725 8.405343 6.089166 4.793027 4.887764 24 C 8.792844 8.376994 6.049977 4.835027 4.714230 25 C 10.190589 9.648028 7.335101 6.190038 5.939827 26 C 11.280828 10.866048 8.499032 7.333462 7.180804 27 C 12.570744 12.058851 9.709668 8.584822 8.346704 28 C 12.874717 12.167459 9.904992 8.852594 8.465619 29 C 11.940591 11.100760 8.933499 7.939713 7.450600 30 C 10.577292 9.797487 7.605026 6.570292 6.121290 31 C 14.269974 13.503948 11.266875 10.247661 9.819842 32 H 1.080236 3.137227 4.463162 4.871247 5.415282 33 H 3.151148 1.079554 2.875935 4.062156 4.426021 34 H 5.111410 5.455371 4.160073 2.758438 2.217990 35 H 7.357876 6.902310 6.352154 5.383928 3.811583 36 H 5.944007 4.883072 2.756834 2.175854 2.211828 37 H 9.280390 9.329732 7.031196 5.733942 5.865836 38 H 11.216991 10.979239 8.583614 7.387430 7.379618 39 H 13.424731 12.994859 10.614512 9.476342 9.296438 40 H 12.362256 11.380594 9.328304 8.420041 7.829725 41 H 9.898636 8.991834 6.910816 5.949487 5.391852 42 H 4.146412 2.666620 1.086123 2.177528 2.913922 43 H 3.904324 3.175801 1.092841 2.119792 3.566069 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412487 1.446707 0.000000 19 C 2.781833 2.387772 1.353006 0.000000 20 C 2.439716 2.728370 2.347077 1.338354 0.000000 21 C 2.639224 3.739885 4.070984 3.655351 2.644570 22 C 3.098705 4.144590 4.660789 4.595745 3.858133 23 C 4.749021 5.605013 6.334537 6.635202 6.124409 24 C 4.811375 5.542655 5.966612 6.145830 5.721615 25 C 6.043919 6.588891 6.820149 7.023059 6.761734 26 C 7.161130 7.706993 8.047645 8.346271 8.090297 27 C 8.347409 8.780919 8.986873 9.287721 9.134567 28 C 8.575533 8.889774 8.868568 9.090841 9.046389 29 C 7.677525 7.950130 7.780133 7.900371 7.887774 30 C 6.370655 6.748881 6.679415 6.776542 6.657913 31 C 9.930786 10.168155 10.061378 10.287556 10.318146 32 H 5.552567 6.185581 6.878927 6.532037 5.709900 33 H 5.514315 6.117226 6.007250 4.923591 3.922181 34 H 1.082048 2.112146 3.396917 3.863790 3.430031 35 H 3.309500 2.182000 1.088730 2.160649 3.326697 36 H 3.478093 4.393601 4.389326 3.711935 2.709435 37 H 5.579452 6.380713 7.197308 7.603415 7.135752 38 H 7.264166 7.900925 8.421357 8.772922 8.435990 39 H 9.232932 9.676693 9.953543 10.304675 10.143015 40 H 8.135223 8.303358 7.946469 7.991512 8.076097 41 H 5.778166 6.116063 5.891773 5.864509 5.767041 42 H 4.308447 5.250514 5.277291 4.279124 2.972934 43 H 4.677024 5.874023 6.294266 5.557454 4.223576 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093729 4.721149 3.028613 2.508382 1.400587 27 C 7.279499 5.973866 4.409862 3.779599 2.421906 28 C 7.451412 6.309434 5.209329 4.270313 2.794513 29 C 6.492426 5.521800 4.950464 3.765376 2.422025 30 C 5.132783 4.136959 3.768384 2.486257 1.400036 31 C 8.829592 7.727411 6.620465 5.705549 4.229764 32 H 6.297048 7.320480 9.048917 9.455285 10.881054 33 H 5.004232 6.457188 8.793355 8.604241 9.780489 34 H 2.955112 3.066133 4.302753 4.668302 5.993377 35 H 4.916778 5.316864 6.744226 6.290542 6.954557 36 H 1.085129 2.129936 4.480062 3.913378 4.952072 37 H 4.931858 3.482863 1.080094 2.211294 2.943431 38 H 6.288301 4.840437 2.737652 2.738089 2.162678 39 H 8.220287 6.865250 5.071068 4.653252 3.404501 40 H 6.953442 6.157567 5.889787 4.632796 3.404733 41 H 4.484254 3.744122 4.035079 2.678957 2.147580 42 H 2.758805 4.154204 6.486338 6.218803 7.371962 43 H 3.081961 4.118644 6.094774 6.157284 7.448122 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914064 13.229625 13.600996 12.716216 11.343615 33 H 11.051734 12.176304 12.170692 11.035453 9.787403 34 H 6.966122 8.225408 8.627662 7.874444 6.548887 35 H 8.135671 8.954000 8.743151 7.664116 6.696306 36 H 6.254269 7.324231 7.326307 6.256871 4.969284 37 H 2.922796 4.252808 5.282596 5.303600 4.304176 38 H 1.084274 2.131150 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612760 9.734918 9.782112 8.715257 7.447446 43 H 8.515122 9.743168 10.027389 9.145616 7.828203 31 32 33 34 35 31 C 0.000000 32 H 15.008754 0.000000 33 H 13.459431 4.166778 0.000000 34 H 10.014405 5.505070 6.080299 0.000000 35 H 9.845639 7.895392 7.002097 4.191045 0.000000 36 H 8.644360 6.866962 4.866058 3.964617 5.170769 37 H 6.622280 9.745364 9.771665 5.007314 7.547420 38 H 4.583020 11.782021 11.258108 6.909675 8.579358 39 H 2.675573 14.046858 13.148569 9.030507 9.908012 40 H 2.676266 13.178761 11.221752 8.455983 7.752491 41 H 4.596075 10.709147 8.915627 6.111872 5.939107 42 H 11.090744 5.195540 2.573253 4.784621 6.269213 43 H 11.391968 4.810914 3.530578 4.754604 7.325205 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591021 2.279973 0.000000 39 H 8.313199 4.706326 2.453947 0.000000 40 H 6.588441 6.321196 4.956458 4.302970 0.000000 41 H 4.192338 4.776081 4.296114 4.955310 2.475529 42 H 2.492070 7.491967 8.824268 10.689300 8.995047 43 H 3.226176 6.971169 8.516629 10.593764 9.603828 41 42 43 41 H 0.000000 42 H 6.655257 0.000000 43 H 7.230322 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257200 0.0643492 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7267101797 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6925664689 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000007 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2998 2906. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2010 731. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001255 -0.000000319 -0.000000131 2 9 -0.000000181 -0.000001728 -0.000000020 3 9 -0.000001053 0.000001194 0.000000026 4 8 0.000001239 0.000000691 -0.000000080 5 1 0.000001275 0.000000787 -0.000000063 6 7 0.000000187 0.000002097 0.000000001 7 7 0.000000907 0.000001397 -0.000000099 8 7 0.000000410 0.000001785 0.000000109 9 7 0.000000084 -0.000000101 0.000000042 10 7 -0.000001122 -0.000001915 0.000000095 11 6 0.000000840 0.000001601 0.000000085 12 6 -0.000000257 0.000002123 -0.000000158 13 6 0.000000197 0.000001753 0.000000009 14 6 0.000000312 0.000000771 0.000000014 15 6 -0.000000143 0.000000157 -0.000000033 16 6 0.000000015 -0.000000438 -0.000000015 17 6 -0.000000509 -0.000001094 0.000000036 18 6 -0.000001286 -0.000000820 0.000000119 19 6 -0.000001671 -0.000000033 0.000000069 20 6 -0.000001066 0.000000243 0.000000276 21 6 0.000000073 0.000000637 -0.000000122 22 6 0.000000422 0.000000062 0.000000003 23 6 0.000001229 -0.000000730 -0.000000198 24 6 0.000000474 -0.000000557 -0.000000001 25 6 0.000000120 -0.000000862 -0.000000043 26 6 0.000000579 -0.000001252 -0.000000113 27 6 0.000000220 -0.000001502 -0.000000018 28 6 -0.000000515 -0.000001403 0.000000027 29 6 -0.000000938 -0.000001026 0.000000069 30 6 -0.000000640 -0.000000814 0.000000036 31 6 -0.000000883 -0.000001741 0.000000004 32 1 0.000001188 0.000001439 -0.000000037 33 1 -0.000000673 0.000002391 0.000000136 34 1 0.000000667 -0.000000651 -0.000000083 35 1 -0.000001613 -0.000001466 0.000000104 36 1 -0.000000449 0.000000922 0.000000088 37 1 0.000001649 -0.000001052 -0.000000154 38 1 0.000001175 -0.000001255 -0.000000123 39 1 0.000000606 -0.000001766 -0.000000100 40 1 -0.000001564 -0.000001026 0.000000116 41 1 -0.000000986 -0.000000526 0.000000076 42 1 -0.000000296 0.000001944 0.000000064 43 1 0.000000720 0.000002084 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002391 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 0.000000238 RMS 0.000000067 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 31 DE= 2.27D-12 DEPred=-3.09D-11 R=-7.35D-02 Trust test=-7.35D-02 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00164 0.00179 0.00315 0.01021 0.01083 Eigenvalues --- 0.01211 0.01424 0.01475 0.01593 0.01797 Eigenvalues --- 0.01864 0.01879 0.01935 0.02027 0.02093 Eigenvalues --- 0.02100 0.02151 0.02157 0.02175 0.02187 Eigenvalues --- 0.02198 0.02212 0.02220 0.02249 0.02364 Eigenvalues --- 0.02410 0.02474 0.02492 0.02533 0.02625 Eigenvalues --- 0.02799 0.03151 0.04328 0.04892 0.05042 Eigenvalues --- 0.05549 0.05774 0.06247 0.06427 0.06637 Eigenvalues --- 0.07772 0.08227 0.09221 0.10001 0.12099 Eigenvalues --- 0.12947 0.15459 0.15854 0.15958 0.15960 Eigenvalues --- 0.15999 0.16001 0.16007 0.16094 0.16199 Eigenvalues --- 0.16528 0.17602 0.17814 0.20265 0.20841 Eigenvalues --- 0.21983 0.22325 0.22796 0.22944 0.23783 Eigenvalues --- 0.23851 0.24092 0.24386 0.24675 0.24964 Eigenvalues --- 0.24993 0.25094 0.25613 0.25952 0.27834 Eigenvalues --- 0.28852 0.30156 0.30593 0.31504 0.32377 Eigenvalues --- 0.33259 0.33479 0.34458 0.34813 0.35005 Eigenvalues --- 0.35073 0.35135 0.35273 0.35359 0.35405 Eigenvalues --- 0.35435 0.35553 0.35600 0.35742 0.35808 Eigenvalues --- 0.35985 0.36072 0.36857 0.40342 0.40606 Eigenvalues --- 0.42025 0.42553 0.43952 0.45819 0.46500 Eigenvalues --- 0.46694 0.47869 0.48134 0.48976 0.49712 Eigenvalues --- 0.50698 0.51032 0.51815 0.52536 0.53278 Eigenvalues --- 0.55117 0.56509 0.56881 0.58274 0.60295 Eigenvalues --- 0.64404 0.67919 1.28598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.08955095D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54097 0.45903 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 -0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 -0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 0.00000 -0.00000 0.00000 2.50022 R9 2.55987 0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53272 0.00000 -0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 0.00000 -0.00000 0.00000 0.00000 2.97855 R22 2.77333 -0.00000 0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 -0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 -0.00000 -0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 -0.00000 0.00000 0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 -0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 -0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 -0.00000 0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 -0.00000 0.00000 -0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 -0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94943 0.00000 0.00000 -0.00000 0.00000 1.94943 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 -0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 0.00000 -0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 0.00000 0.00000 1.90531 A18 1.96232 -0.00000 -0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 -0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 0.00000 -0.00000 0.00000 -0.00000 2.00804 A24 2.11435 -0.00000 0.00000 -0.00000 -0.00000 2.11435 A25 2.11270 -0.00000 0.00000 0.00000 0.00000 2.11270 A26 2.02453 0.00000 0.00000 -0.00000 -0.00000 2.02453 A27 2.16551 -0.00000 0.00000 -0.00000 -0.00000 2.16551 A28 1.95272 -0.00000 -0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09809 0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 -0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 0.00000 0.00000 -0.00000 0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 0.00000 0.00000 2.08389 A37 2.04220 -0.00000 -0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 0.00000 -0.00000 -0.00000 -0.00000 2.16625 A40 2.11885 -0.00000 0.00000 -0.00000 -0.00000 2.11885 A41 2.05894 0.00000 0.00000 -0.00000 -0.00000 2.05894 A42 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11174 A43 2.10810 -0.00000 -0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 -0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 -0.00000 0.00000 2.12945 A47 1.92664 0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94661 -0.00000 -0.00000 0.00000 -0.00000 1.94661 A49 1.99233 0.00000 -0.00000 0.00000 0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 -0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 0.00000 -0.00000 2.07819 A57 2.20791 0.00000 0.00000 0.00000 0.00000 2.20791 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 0.00000 -0.00000 2.08788 A60 2.07706 -0.00000 -0.00000 -0.00000 -0.00000 2.07706 A61 2.10750 -0.00000 0.00000 -0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 0.00000 -0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 -0.00000 0.00000 0.00000 2.09549 A67 2.09703 -0.00000 -0.00000 0.00000 -0.00000 2.09703 A68 2.09245 -0.00000 0.00000 -0.00000 0.00000 2.09245 A69 2.09371 0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 -0.00000 0.00000 0.00000 2.09532 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13244 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84934 -0.00000 0.00000 0.00000 0.00000 -0.84933 D6 1.68032 0.00000 0.00000 -0.00000 0.00000 1.68032 D7 2.90251 0.00000 0.00000 -0.00000 0.00000 2.90251 D8 -0.00796 0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11801 0.00000 -0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 0.00000 -0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11980 D19 0.01967 -0.00000 0.00000 0.00000 0.00000 0.01967 D20 -0.84167 -0.00000 -0.00000 -0.00000 -0.00001 -0.84167 D21 -2.99532 -0.00000 -0.00000 -0.00000 -0.00001 -2.99533 D22 1.21492 -0.00000 -0.00000 -0.00000 -0.00001 1.21491 D23 2.27161 -0.00000 -0.00000 -0.00000 -0.00001 2.27160 D24 0.11795 -0.00000 -0.00000 -0.00000 -0.00001 0.11794 D25 -1.95499 -0.00000 -0.00000 -0.00001 -0.00001 -1.95500 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 -0.00000 0.00000 0.00000 1.17678 D31 -1.31005 -0.00000 -0.00000 0.00000 0.00000 -1.31004 D32 -2.61581 -0.00000 -0.00000 0.00000 0.00000 -2.61580 D33 -2.99542 -0.00000 -0.00000 0.00000 0.00000 -2.99542 D34 0.80094 -0.00000 -0.00000 0.00000 0.00000 0.80094 D35 -0.50482 -0.00000 -0.00000 0.00000 0.00000 -0.50482 D36 -0.89806 -0.00000 -0.00000 0.00000 0.00000 -0.89806 D37 2.89830 -0.00000 -0.00000 0.00000 0.00000 2.89830 D38 1.59254 -0.00000 -0.00000 0.00000 0.00000 1.59254 D39 -0.03306 0.00000 -0.00000 -0.00000 -0.00000 -0.03307 D40 -2.58384 -0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44362 0.00000 -0.00000 -0.00000 -0.00000 2.44361 D42 -0.10715 0.00000 -0.00000 -0.00000 -0.00001 -0.10716 D43 0.08074 -0.00000 -0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 0.00000 0.00000 2.67715 D45 -2.39860 -0.00000 0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 -0.00000 0.00000 0.19780 D47 -2.87878 -0.00000 -0.00000 0.00001 0.00000 -2.87878 D48 0.27922 -0.00000 -0.00000 0.00001 0.00000 0.27922 D49 -0.25759 -0.00000 -0.00000 0.00001 0.00000 -0.25759 D50 2.90041 -0.00000 -0.00000 0.00001 0.00000 2.90041 D51 2.30483 -0.00000 -0.00000 0.00001 0.00000 2.30483 D52 -0.82036 -0.00000 -0.00000 0.00001 0.00000 -0.82036 D53 0.02710 0.00000 0.00000 -0.00001 -0.00001 0.02710 D54 3.06910 0.00000 0.00000 -0.00001 -0.00000 3.06909 D55 -2.54458 0.00000 0.00000 -0.00001 -0.00001 -2.54459 D56 0.49741 -0.00000 0.00000 -0.00001 -0.00001 0.49740 D57 1.18258 0.00000 0.00000 -0.00001 -0.00001 1.18257 D58 -2.05861 -0.00000 0.00000 -0.00001 -0.00001 -2.05862 D59 -0.23422 -0.00000 0.00000 -0.00000 -0.00000 -0.23422 D60 -2.57215 -0.00000 0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 -0.00000 0.00000 -0.00000 2.28111 D62 -0.05682 -0.00000 -0.00000 0.00000 0.00000 -0.05682 D63 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D64 -0.20669 -0.00000 0.00000 -0.00000 -0.00000 -0.20669 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91832 -0.00000 0.00000 -0.00000 0.00000 2.91832 D67 -2.84725 0.00000 0.00000 -0.00000 -0.00000 -2.84725 D68 0.46481 0.00000 0.00000 -0.00001 -0.00000 0.46481 D69 0.48524 0.00000 0.00000 -0.00000 -0.00000 0.48524 D70 -2.48589 0.00000 0.00000 -0.00001 -0.00000 -2.48589 D71 -0.25182 -0.00000 -0.00000 0.00000 0.00000 -0.25182 D72 2.70799 -0.00000 -0.00000 0.00000 0.00000 2.70799 D73 2.79025 -0.00000 -0.00000 0.00001 0.00001 2.79026 D74 -0.24871 0.00000 -0.00000 0.00000 0.00000 -0.24871 D75 -0.05473 -0.00000 -0.00001 -0.00000 -0.00001 -0.05474 D76 3.07019 -0.00000 -0.00001 -0.00000 -0.00001 3.07019 D77 1.28108 -0.00000 -0.00001 -0.00000 -0.00001 1.28107 D78 -1.87718 -0.00000 -0.00001 -0.00000 -0.00001 -1.87719 D79 -2.67217 -0.00000 -0.00001 -0.00000 -0.00001 -2.67218 D80 0.45275 -0.00000 -0.00001 -0.00000 -0.00001 0.45275 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 -0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95249 -0.00000 -0.00000 -0.00001 -0.00001 -2.95250 D86 0.18968 -0.00000 -0.00000 -0.00001 -0.00001 0.18967 D87 0.19965 -0.00000 -0.00000 -0.00001 -0.00001 0.19964 D88 -2.94137 -0.00000 -0.00001 -0.00001 -0.00001 -2.94138 D89 -3.13206 -0.00000 -0.00000 0.00000 -0.00000 -3.13206 D90 0.02180 -0.00000 -0.00000 -0.00000 -0.00000 0.02180 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12036 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13405 0.00000 0.00000 -0.00000 0.00000 3.13405 D94 -0.00636 0.00000 0.00000 -0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D102 -3.13976 0.00000 0.00000 -0.00000 0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D105 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 -0.00000 0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 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 0.000014 0.000004 NO Predicted change in Energy=-1.458803D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721859 5.243738 7.310647 2 9 0 -1.084152 8.017497 3.886630 3 9 0 3.938034 9.708402 4.055912 4 8 0 3.114085 5.633784 4.849454 5 1 0 3.284110 5.418552 3.910707 6 7 0 5.212978 7.482220 0.928322 7 7 0 4.354715 6.046538 2.436309 8 7 0 4.959627 7.083852 3.063268 9 7 0 2.065449 7.505607 8.473210 10 7 0 -0.534456 9.408742 15.376959 11 6 0 4.530715 6.334537 1.159207 12 6 0 5.460274 7.926974 2.149604 13 6 0 4.959985 7.156811 4.514377 14 6 0 3.561075 6.918524 5.052950 15 6 0 2.448767 8.030809 4.953246 16 6 0 1.090584 7.559655 4.614043 17 6 0 0.150216 8.435732 4.211129 18 6 0 0.392238 9.854540 4.357313 19 6 0 1.681749 10.263501 4.334136 20 6 0 2.691197 9.395238 4.469513 21 6 0 3.116237 7.540155 6.305746 22 6 0 2.335015 6.873576 7.367708 23 6 0 1.062641 5.467358 8.877223 24 6 0 1.343742 6.721191 9.345034 25 6 0 0.941893 7.282059 10.649761 26 6 0 0.408253 6.470588 11.658913 27 6 0 0.024780 7.012430 12.875032 28 6 0 0.177349 8.385451 13.100741 29 6 0 0.716003 9.205967 12.103637 30 6 0 1.093875 8.652892 10.890211 31 6 0 -0.216235 8.951388 14.359611 32 1 0 4.153988 5.693327 0.375730 33 1 0 5.983920 8.833275 2.413893 34 1 0 0.855412 6.507594 4.707254 35 1 0 -0.445320 10.491076 4.637765 36 1 0 3.761083 8.313002 6.711193 37 1 0 0.503706 4.675689 9.354145 38 1 0 0.298470 5.402884 11.505267 39 1 0 -0.386115 6.376940 13.651057 40 1 0 0.834807 10.268845 12.280665 41 1 0 1.511406 9.282093 10.113461 42 1 0 5.357512 8.124308 4.806927 43 1 0 5.603526 6.368660 4.913091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224110 0.000000 3 F 5.952978 5.301902 0.000000 4 O 2.854452 4.922836 4.232152 0.000000 5 H 3.745768 5.082992 4.341833 0.977998 0.000000 6 N 7.611359 6.977962 4.045144 4.816362 4.107783 7 N 5.597820 5.964007 4.025665 2.744594 1.927281 8 N 5.648839 6.170647 2.986178 2.949438 2.509727 9 N 2.566254 5.587373 5.279337 4.211291 5.163077 10 N 9.354337 11.587294 12.176168 11.763950 12.727058 11 C 6.849798 6.465132 4.486105 4.014452 3.156550 12 C 6.914613 6.771630 3.020714 4.248825 3.758904 13 C 4.686623 6.137299 2.786609 2.416451 2.488879 14 C 3.359288 4.913877 2.986570 1.375416 1.905609 15 C 3.722029 3.690443 2.416079 2.489810 2.934037 16 C 3.610215 2.338424 3.610622 2.803383 3.144926 17 C 4.718675 1.343088 3.998918 4.128304 4.360610 18 C 5.634675 2.403330 3.561582 5.046330 5.314167 19 C 5.836030 3.590962 2.340163 4.873543 5.120584 20 C 5.123144 4.060934 1.350459 3.804172 4.059290 21 C 2.868387 4.870652 3.230851 2.398968 3.203997 22 C 1.742294 5.011703 4.644771 2.913012 3.868945 23 C 1.714274 6.001495 7.035579 4.523167 5.440918 24 C 2.542552 6.113040 6.605194 4.952455 5.915556 25 C 3.989083 7.098286 7.638249 6.409274 7.373838 26 C 4.705119 8.064030 8.986012 7.374992 8.331388 27 C 6.080356 9.112149 10.017919 8.709442 9.670719 28 C 6.766171 9.307342 9.884426 9.180405 10.144515 29 C 6.299505 8.495423 8.683305 8.434125 9.384231 30 C 4.982969 7.361907 7.477364 7.048901 7.998222 31 C 8.196997 10.550296 11.135404 10.608516 11.572076 32 H 7.362774 6.720588 5.450798 4.593381 3.650787 33 H 7.418095 7.265817 2.765452 4.940107 4.603233 34 H 3.020879 2.591359 4.491322 2.425978 2.778322 35 H 6.274991 2.662875 4.490537 6.025567 6.337804 36 H 3.733384 5.616207 3.004824 3.326092 4.055621 37 H 2.445907 6.601719 8.074285 5.293795 6.157395 38 H 4.432404 8.172605 9.342205 7.230550 8.160370 39 H 6.777057 9.925861 11.039190 9.501153 10.452917 40 H 7.123177 8.900045 8.808557 9.049961 9.979009 41 H 4.920200 6.863639 6.539431 6.602159 7.519546 42 H 5.271078 6.507949 2.255725 3.352236 3.524673 43 H 4.699049 6.964002 3.829164 2.596422 2.699476 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175135 6.619199 6.149928 0.000000 10 N 15.668682 14.236180 13.682729 7.618608 0.000000 11 C 1.354978 1.320950 2.090666 7.806638 15.402960 12 C 1.323061 2.200114 1.340256 7.189603 14.597786 13 C 3.609666 2.432575 1.452942 4.916539 12.379652 14 C 4.478738 2.870024 2.437646 3.778854 11.382430 15 C 4.913433 3.728933 3.282249 3.579514 10.929416 16 C 5.530341 4.205543 4.195329 3.980761 11.040844 17 C 6.108810 5.151314 5.125973 4.764303 11.229038 18 C 6.373807 5.821714 5.496573 5.025707 11.067524 19 C 5.639563 5.341280 4.740228 4.988501 11.295403 20 C 4.749636 4.256171 3.530694 4.471226 11.374419 21 C 5.772034 4.328656 3.757655 2.408993 9.955203 22 C 7.079464 5.392761 5.045890 1.301639 8.877445 23 C 9.190756 7.256623 7.183427 2.307229 7.767355 24 C 9.294686 7.566478 7.257185 1.377042 6.865470 25 C 10.620198 8.979680 8.586987 2.459619 5.389693 26 C 11.800609 10.040458 9.745574 3.737147 4.831699 27 C 13.033111 11.342320 10.983102 4.876842 3.509230 28 C 13.203832 11.689782 11.194428 5.074750 2.595180 29 C 12.168884 10.801826 10.209798 4.229920 3.509901 30 C 10.843280 9.428394 8.869440 2.846421 4.832565 31 C 14.561398 13.095681 12.565214 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556608 16.150006 33 H 2.150959 3.228113 2.128696 7.337059 14.521070 34 H 5.849667 4.197009 4.458625 4.079539 11.144101 35 H 7.404695 6.902221 6.580400 5.470615 10.793965 36 H 6.019950 4.874822 4.031709 2.575222 9.733849 37 H 10.052281 8.035294 8.076485 3.350153 7.730062 38 H 11.846847 9.955572 9.788737 4.091091 5.632997 39 H 13.944156 12.180115 11.881833 5.839020 3.491786 40 H 12.482362 11.275148 10.588613 4.862785 3.493093 41 H 10.065185 8.802947 8.150319 2.480582 5.648541 42 H 3.934049 3.307954 2.069108 4.966096 12.169250 43 H 4.155831 2.792444 2.085175 5.146366 12.506377 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054933 3.612942 1.517824 0.000000 15 C 4.648288 4.115867 2.694938 1.576182 0.000000 16 C 5.027058 5.030167 3.891591 2.589791 1.477060 17 C 5.737423 5.718867 4.986128 3.826819 2.449089 18 C 6.304388 5.854442 5.307233 4.375572 2.812551 19 C 5.799444 4.950635 4.520048 3.903515 2.440599 20 C 4.869275 3.899431 3.187470 2.689089 1.467799 21 C 5.471850 4.787240 2.599109 1.467585 1.586038 22 C 6.607356 6.172966 3.887440 2.619799 2.679880 23 C 8.505722 8.405341 6.089168 4.793028 4.887763 24 C 8.792842 8.376990 6.049977 4.835027 4.714232 25 C 10.190587 9.648024 7.335100 6.190037 5.939830 26 C 11.280826 10.866046 8.499033 7.333463 7.180805 27 C 12.570742 12.058848 9.709668 8.584822 8.346707 28 C 12.874715 12.167453 9.904989 8.852593 8.465624 29 C 11.940590 11.100752 8.933493 7.939711 7.450608 30 C 10.577291 9.797480 7.605020 6.570291 6.121297 31 C 14.269972 13.503942 11.266871 10.247660 9.819847 32 H 1.080236 3.137227 4.463162 4.871246 5.415279 33 H 3.151148 1.079553 2.875935 4.062151 4.426010 34 H 5.111403 5.455362 4.160072 2.758438 2.217990 35 H 7.357860 6.902290 6.352154 5.383930 3.811585 36 H 5.944006 4.883069 2.756836 2.175854 2.211828 37 H 9.280388 9.329729 7.031198 5.733942 5.865834 38 H 11.216989 10.979239 8.583620 7.387431 7.379617 39 H 13.424729 12.994857 10.614514 9.476342 9.296438 40 H 12.362255 11.380585 9.328295 8.420038 7.829735 41 H 9.898635 8.991825 6.910807 5.949484 5.391862 42 H 4.146412 2.666621 1.086123 2.177528 2.913923 43 H 3.904323 3.175804 1.092841 2.119792 3.566070 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412487 1.446707 0.000000 19 C 2.781835 2.387774 1.353007 0.000000 20 C 2.439716 2.728369 2.347076 1.338355 0.000000 21 C 2.639225 3.739887 4.070988 3.655354 2.644568 22 C 3.098707 4.144595 4.660795 4.595749 3.858132 23 C 4.749020 5.605015 6.334539 6.635203 6.124405 24 C 4.811381 5.542665 5.966624 6.145837 5.721614 25 C 6.043928 6.588907 6.820167 7.023069 6.761735 26 C 7.161134 7.707001 8.047655 8.346277 8.090296 27 C 8.347415 8.780931 8.986888 9.287729 9.134567 28 C 8.575546 8.889796 8.868592 9.090855 9.046392 29 C 7.677543 7.950161 7.780167 7.900391 7.887779 30 C 6.370672 6.748910 6.679447 6.776561 6.657919 31 C 9.930800 10.168179 10.061405 10.287571 10.318149 32 H 5.552560 6.185569 6.878914 6.532032 5.709900 33 H 5.514300 6.117205 6.007227 4.923571 3.922167 34 H 1.082048 2.112146 3.396916 3.863792 3.430032 35 H 3.309500 2.181999 1.088730 2.160649 3.326696 36 H 3.478093 4.393602 4.389329 3.711937 2.709432 37 H 5.579449 6.380713 7.197309 7.603415 7.135747 38 H 7.264164 7.900924 8.421358 8.772923 8.435986 39 H 9.232935 9.676700 9.953553 10.304680 10.143014 40 H 8.135246 8.303396 7.946510 7.991537 8.076105 41 H 5.778190 6.116100 5.891814 5.864535 5.767049 42 H 4.308447 5.250513 5.277292 4.279125 2.972936 43 H 4.677023 5.874021 6.294266 5.557455 4.223576 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093730 4.721149 3.028613 2.508382 1.400587 27 C 7.279500 5.973867 4.409862 3.779599 2.421906 28 C 7.451412 6.309434 5.209329 4.270313 2.794513 29 C 6.492425 5.521799 4.950465 3.765376 2.422025 30 C 5.132781 4.136958 3.768385 2.486257 1.400036 31 C 8.829591 7.727411 6.620465 5.705549 4.229764 32 H 6.297046 7.320478 9.048915 9.455284 10.881054 33 H 5.004227 6.457183 8.793351 8.604235 9.780482 34 H 2.955112 3.066135 4.302751 4.668307 5.993384 35 H 4.916785 5.316875 6.744233 6.290561 6.954584 36 H 1.085129 2.129936 4.480063 3.913377 4.952070 37 H 4.931858 3.482863 1.080094 2.211294 2.943432 38 H 6.288303 4.840438 2.737650 2.738089 2.162679 39 H 8.220288 6.865251 5.071068 4.653252 3.404501 40 H 6.953439 6.157566 5.889788 4.632796 3.404733 41 H 4.484252 3.744121 4.035080 2.678957 2.147580 42 H 2.758806 4.154205 6.486340 6.218802 7.371960 43 H 3.081963 4.118646 6.094778 6.157284 7.448121 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914062 13.229623 13.600996 12.716217 11.343616 33 H 11.051730 12.176299 12.170683 11.035442 9.787392 34 H 6.966124 8.225412 8.627673 7.874460 6.548902 35 H 8.135688 8.954024 8.743188 7.664164 6.696351 36 H 6.254270 7.324231 7.326303 6.256864 4.969277 37 H 2.922795 4.252808 5.282597 5.303602 4.304178 38 H 1.084274 2.131150 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612762 9.734918 9.782108 8.715249 7.447439 43 H 8.515125 9.743169 10.027385 9.145607 7.828194 31 32 33 34 35 31 C 0.000000 32 H 15.008755 0.000000 33 H 13.459422 4.166778 0.000000 34 H 10.014416 5.505064 6.080287 0.000000 35 H 9.845679 7.895376 7.002073 4.191046 0.000000 36 H 8.644356 6.866961 4.866053 3.964617 5.170777 37 H 6.622281 9.745362 9.771661 5.007311 7.547424 38 H 4.583020 11.782018 11.258108 6.909670 8.579365 39 H 2.675573 14.046856 13.148566 9.030508 9.908030 40 H 2.676266 13.178763 11.221738 8.456003 7.752550 41 H 4.596074 10.709149 8.915613 6.111893 5.939163 42 H 11.090739 5.195540 2.573253 4.784621 6.269216 43 H 11.391963 4.810913 3.530584 4.754604 7.325207 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591025 2.279970 0.000000 39 H 8.313201 4.706325 2.453947 0.000000 40 H 6.588432 6.321198 4.956458 4.302970 0.000000 41 H 4.192327 4.776084 4.296114 4.955310 2.475529 42 H 2.492072 7.491969 8.824274 10.689303 8.995036 43 H 3.226179 6.971174 8.516638 10.593768 9.603815 41 42 43 41 H 0.000000 42 H 6.655246 0.000000 43 H 7.230309 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257198 0.0643491 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7267262570 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6925825453 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000003 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2456 1715. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3131 1139. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001288 -0.000000358 -0.000000107 2 9 -0.000000091 -0.000001667 0.000000046 3 9 -0.000001173 0.000001139 -0.000000027 4 8 0.000001238 0.000000686 -0.000000093 5 1 0.000001265 0.000000824 -0.000000038 6 7 0.000000228 0.000002071 0.000000097 7 7 0.000000839 0.000001476 -0.000000111 8 7 0.000000366 0.000001817 0.000000081 9 7 0.000000011 -0.000000107 0.000000021 10 7 -0.000001130 -0.000001949 -0.000000010 11 6 0.000000795 0.000001580 0.000000043 12 6 -0.000000152 0.000002092 -0.000000144 13 6 0.000000278 0.000001790 -0.000000030 14 6 0.000000193 0.000000525 -0.000000072 15 6 -0.000000006 0.000000374 0.000000218 16 6 -0.000000057 -0.000000465 -0.000000097 17 6 -0.000000642 -0.000001367 -0.000000085 18 6 -0.000001140 -0.000000489 0.000000084 19 6 -0.000001573 -0.000000501 0.000000148 20 6 -0.000001103 0.000000604 0.000000103 21 6 0.000000073 0.000000792 -0.000000150 22 6 0.000000391 0.000000067 0.000000037 23 6 0.000001295 -0.000000692 -0.000000125 24 6 0.000000411 -0.000000608 -0.000000018 25 6 0.000000143 -0.000000871 -0.000000054 26 6 0.000000631 -0.000001218 -0.000000132 27 6 0.000000272 -0.000001653 -0.000000049 28 6 -0.000000506 -0.000001458 -0.000000078 29 6 -0.000000941 -0.000000967 -0.000000099 30 6 -0.000000660 -0.000000843 0.000000024 31 6 -0.000000948 -0.000001602 0.000000342 32 1 0.000001171 0.000001430 -0.000000052 33 1 -0.000000641 0.000002370 0.000000130 34 1 0.000000657 -0.000000704 -0.000000093 35 1 -0.000001665 -0.000001454 0.000000211 36 1 -0.000000413 0.000000898 0.000000136 37 1 0.000001670 -0.000001042 -0.000000153 38 1 0.000001231 -0.000001259 -0.000000091 39 1 0.000000645 -0.000001770 -0.000000050 40 1 -0.000001636 -0.000000985 0.000000118 41 1 -0.000001046 -0.000000523 0.000000069 42 1 -0.000000295 0.000001944 0.000000066 43 1 0.000000727 0.000002076 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002370 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 0.000000338 RMS 0.000000070 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 32 DE= 9.55D-12 DEPred=-1.46D-11 R=-6.55D-01 Trust test=-6.55D-01 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00163 0.00271 0.00421 0.00968 0.01082 Eigenvalues --- 0.01229 0.01415 0.01498 0.01581 0.01796 Eigenvalues --- 0.01871 0.01878 0.01930 0.02005 0.02090 Eigenvalues --- 0.02100 0.02122 0.02152 0.02158 0.02186 Eigenvalues --- 0.02197 0.02212 0.02222 0.02239 0.02356 Eigenvalues --- 0.02454 0.02479 0.02481 0.02537 0.02629 Eigenvalues --- 0.02835 0.03147 0.04126 0.04377 0.05083 Eigenvalues --- 0.05507 0.05754 0.06253 0.06444 0.06608 Eigenvalues --- 0.07684 0.08224 0.09170 0.09982 0.12216 Eigenvalues --- 0.12950 0.15297 0.15845 0.15901 0.15959 Eigenvalues --- 0.15981 0.16000 0.16001 0.16009 0.16145 Eigenvalues --- 0.16495 0.17569 0.17887 0.20316 0.20857 Eigenvalues --- 0.21951 0.22173 0.22788 0.22958 0.23793 Eigenvalues --- 0.23849 0.24068 0.24384 0.24423 0.24959 Eigenvalues --- 0.24997 0.25080 0.25614 0.25948 0.27487 Eigenvalues --- 0.28910 0.29930 0.30388 0.31504 0.32335 Eigenvalues --- 0.33188 0.33472 0.34410 0.34749 0.35007 Eigenvalues --- 0.35066 0.35126 0.35277 0.35378 0.35406 Eigenvalues --- 0.35435 0.35534 0.35601 0.35742 0.35775 Eigenvalues --- 0.35986 0.36091 0.36800 0.40158 0.40485 Eigenvalues --- 0.41995 0.42556 0.43692 0.45819 0.46259 Eigenvalues --- 0.46669 0.47846 0.48217 0.48698 0.49606 Eigenvalues --- 0.50198 0.51069 0.51573 0.52489 0.53245 Eigenvalues --- 0.55019 0.56412 0.56786 0.58121 0.60217 Eigenvalues --- 0.64398 0.67409 1.28472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-9.59189376D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62758226D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 0.00000 -0.00001 -0.00001 2.97854 R22 2.77333 0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00001 0.00001 2.79125 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00001 0.00001 2.73388 R29 2.55681 -0.00000 0.00000 -0.00001 -0.00001 2.55681 R30 2.05740 0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 -0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 0.00000 0.00000 -0.00000 -0.00000 2.27728 A8 1.94943 -0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92440 A16 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11270 -0.00000 0.00000 -0.00001 -0.00001 2.11269 A26 2.02453 -0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16551 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 0.00000 -0.00001 -0.00001 2.07615 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 0.00000 0.00000 0.00000 0.00000 2.09810 A32 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08389 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 0.00000 -0.00001 -0.00001 2.04220 A38 2.06090 -0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16625 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00001 0.00001 2.11886 A41 2.05894 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11174 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 0.00000 -0.00001 -0.00001 2.10809 A44 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94661 -0.00000 0.00000 -0.00000 -0.00000 1.94661 A49 1.99233 0.00000 0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 -0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 0.00000 -0.00000 -0.00000 2.24897 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20791 -0.00000 0.00000 -0.00000 -0.00000 2.20791 A58 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A61 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09703 -0.00000 0.00000 -0.00000 -0.00000 2.09703 A68 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00666 D2 3.13245 -0.00000 0.00000 -0.00001 -0.00001 3.13244 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 0.00000 -0.00000 -0.00000 3.12291 D5 -0.84933 -0.00000 0.00000 -0.00001 -0.00001 -0.84935 D6 1.68032 0.00000 0.00000 -0.00001 -0.00001 1.68032 D7 2.90251 -0.00000 0.00000 -0.00000 -0.00000 2.90250 D8 -0.00796 -0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 0.00000 0.00000 0.00001 0.00001 3.11802 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11980 -0.00000 0.00000 -0.00001 -0.00001 -3.11982 D19 0.01967 -0.00000 0.00000 -0.00001 -0.00001 0.01966 D20 -0.84167 0.00000 0.00000 0.00002 0.00002 -0.84165 D21 -2.99533 -0.00000 0.00000 0.00002 0.00002 -2.99530 D22 1.21491 0.00000 0.00000 0.00003 0.00003 1.21494 D23 2.27160 0.00000 0.00000 0.00004 0.00004 2.27164 D24 0.11794 0.00000 0.00000 0.00004 0.00004 0.11798 D25 -1.95500 0.00000 0.00000 0.00004 0.00004 -1.95496 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17678 -0.00000 0.00000 -0.00001 -0.00001 1.17677 D31 -1.31004 -0.00000 0.00000 -0.00002 -0.00002 -1.31006 D32 -2.61580 -0.00000 0.00000 -0.00001 -0.00001 -2.61582 D33 -2.99542 0.00000 0.00000 -0.00001 -0.00001 -2.99542 D34 0.80094 -0.00000 0.00000 -0.00002 -0.00002 0.80093 D35 -0.50482 0.00000 0.00000 -0.00001 -0.00001 -0.50483 D36 -0.89806 0.00000 0.00000 -0.00001 -0.00001 -0.89807 D37 2.89830 -0.00000 0.00000 -0.00002 -0.00002 2.89828 D38 1.59254 -0.00000 0.00000 -0.00001 -0.00001 1.59253 D39 -0.03307 -0.00000 0.00000 0.00001 0.00001 -0.03306 D40 -2.58384 0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44361 0.00000 0.00000 0.00002 0.00002 2.44363 D42 -0.10716 0.00000 0.00000 0.00001 0.00001 -0.10715 D43 0.08074 0.00000 0.00000 -0.00001 -0.00001 0.08073 D44 2.67715 -0.00000 0.00000 -0.00001 -0.00001 2.67714 D45 -2.39860 0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 0.00000 0.00000 0.00000 0.00000 0.19780 D47 -2.87878 -0.00000 0.00000 -0.00003 -0.00003 -2.87881 D48 0.27922 -0.00000 0.00000 -0.00002 -0.00002 0.27919 D49 -0.25759 -0.00000 0.00000 -0.00002 -0.00002 -0.25761 D50 2.90041 -0.00000 0.00000 -0.00002 -0.00002 2.90039 D51 2.30483 -0.00000 0.00000 -0.00003 -0.00003 2.30480 D52 -0.82036 -0.00000 0.00000 -0.00003 -0.00003 -0.82039 D53 0.02710 0.00000 0.00000 0.00004 0.00004 0.02714 D54 3.06909 0.00000 0.00000 0.00003 0.00003 3.06912 D55 -2.54459 0.00000 0.00000 0.00004 0.00004 -2.54455 D56 0.49740 0.00000 0.00000 0.00002 0.00002 0.49743 D57 1.18257 0.00000 0.00000 0.00005 0.00005 1.18262 D58 -2.05862 0.00000 0.00000 0.00004 0.00004 -2.05858 D59 -0.23422 0.00000 0.00000 0.00001 0.00001 -0.23420 D60 -2.57215 0.00000 0.00000 0.00001 0.00001 -2.57214 D61 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05682 0.00000 0.00000 -0.00000 -0.00000 -0.05682 D63 3.12939 0.00000 0.00000 0.00001 0.00001 3.12940 D64 -0.20669 0.00000 0.00000 0.00001 0.00001 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91832 -0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84725 -0.00000 0.00000 0.00001 0.00001 -2.84724 D68 0.46481 0.00000 0.00000 0.00002 0.00002 0.46482 D69 0.48524 0.00000 0.00000 0.00001 0.00001 0.48524 D70 -2.48589 0.00000 0.00000 0.00002 0.00002 -2.48588 D71 -0.25182 -0.00000 0.00000 -0.00001 -0.00001 -0.25182 D72 2.70799 -0.00000 0.00000 -0.00002 -0.00002 2.70798 D73 2.79026 -0.00000 0.00000 -0.00002 -0.00002 2.79023 D74 -0.24871 -0.00000 0.00000 -0.00001 -0.00001 -0.24872 D75 -0.05474 0.00000 0.00000 0.00002 0.00002 -0.05472 D76 3.07019 0.00000 0.00000 0.00001 0.00001 3.07020 D77 1.28107 0.00000 0.00000 0.00001 0.00001 1.28109 D78 -1.87719 0.00000 0.00000 0.00001 0.00001 -1.87718 D79 -2.67218 0.00000 0.00000 0.00002 0.00002 -2.67216 D80 0.45275 0.00000 0.00000 0.00001 0.00001 0.45276 D81 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 0.00000 -0.00000 -0.00000 3.13898 D83 -3.12191 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95250 0.00000 0.00000 0.00002 0.00002 -2.95248 D86 0.18967 0.00000 0.00000 0.00002 0.00002 0.18969 D87 0.19964 0.00000 0.00000 0.00002 0.00002 0.19966 D88 -2.94138 0.00000 0.00000 0.00002 0.00002 -2.94136 D89 -3.13206 -0.00000 0.00000 -0.00000 -0.00000 -3.13206 D90 0.02180 0.00000 0.00000 0.00000 0.00000 0.02180 D91 0.00896 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12036 D93 3.13405 -0.00000 0.00000 -0.00000 -0.00000 3.13405 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 -0.00000 0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D102 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D105 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.391013D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721875 5.243733 7.310645 2 9 0 -1.084179 8.017535 3.886707 3 9 0 3.938015 9.708392 4.055842 4 8 0 3.114076 5.633785 4.849442 5 1 0 3.284092 5.418558 3.910692 6 7 0 5.213030 7.482186 0.928314 7 7 0 4.354701 6.046541 2.436298 8 7 0 4.959631 7.083843 3.063259 9 7 0 2.065446 7.505608 8.473201 10 7 0 -0.534480 9.408745 15.376942 11 6 0 4.530732 6.334524 1.159196 12 6 0 5.460319 7.926943 2.149596 13 6 0 4.959980 7.156810 4.514368 14 6 0 3.561068 6.918525 5.052938 15 6 0 2.448768 8.030812 4.953242 16 6 0 1.090574 7.559668 4.614056 17 6 0 0.150200 8.435757 4.211183 18 6 0 0.392233 9.854563 4.357390 19 6 0 1.681747 10.263507 4.334175 20 6 0 2.691197 9.395241 4.469505 21 6 0 3.116239 7.540156 6.305739 22 6 0 2.335018 6.873576 7.367701 23 6 0 1.062656 5.467352 8.877221 24 6 0 1.343746 6.721189 9.345028 25 6 0 0.941891 7.282058 10.649752 26 6 0 0.408280 6.470583 11.658915 27 6 0 0.024802 7.012425 12.875033 28 6 0 0.177336 8.385453 13.100728 29 6 0 0.715960 9.205974 12.103612 30 6 0 1.093839 8.652898 10.890189 31 6 0 -0.216254 8.951391 14.359596 32 1 0 4.154000 5.693318 0.375719 33 1 0 5.983987 8.833231 2.413888 34 1 0 0.855401 6.507606 4.707252 35 1 0 -0.445307 10.491098 4.637891 36 1 0 3.761091 8.312997 6.711187 37 1 0 0.503727 4.675681 9.354147 38 1 0 0.298526 5.402875 11.505280 39 1 0 -0.386070 6.376931 13.651067 40 1 0 0.834737 10.268857 12.280630 41 1 0 1.511348 9.282102 10.113429 42 1 0 5.357503 8.124310 4.806914 43 1 0 5.603521 6.368663 4.913091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224105 0.000000 3 F 5.953000 5.301890 0.000000 4 O 2.854450 4.922852 4.232151 0.000000 5 H 3.745767 5.083016 4.341815 0.977998 0.000000 6 N 7.611373 6.978075 4.045131 4.816373 4.107791 7 N 5.597815 5.964052 4.025630 2.744592 1.927279 8 N 5.648837 6.170696 2.986165 2.949439 2.509731 9 N 2.566254 5.587319 5.279378 4.211292 5.163077 10 N 9.354337 11.587198 12.176220 11.763951 12.727057 11 C 6.849805 6.465220 4.486073 4.014457 3.156554 12 C 6.914623 6.771722 3.020719 4.248835 3.758912 13 C 4.686615 6.137317 2.786616 2.416452 2.488884 14 C 3.359286 4.913883 2.986578 1.375416 1.905608 15 C 3.722034 3.690446 2.416083 2.489809 2.934033 16 C 3.610221 2.338424 3.610615 2.803390 3.144932 17 C 4.718670 1.343088 3.998910 4.128315 4.360627 18 C 5.634662 2.403333 3.561582 5.046337 5.314182 19 C 5.836019 3.590956 2.340164 4.873540 5.120583 20 C 5.123152 4.060935 1.350458 3.804173 4.059286 21 C 2.868388 4.870639 3.230882 2.398970 3.203998 22 C 1.742294 5.011674 4.644803 2.913013 3.868945 23 C 1.714274 6.001464 7.035610 4.523166 5.440916 24 C 2.542552 6.112986 6.605233 4.952455 5.915555 25 C 3.989083 7.098216 7.638292 6.409274 7.373837 26 C 4.705119 8.063977 8.986054 7.374991 8.331387 27 C 6.080357 9.112085 10.017964 8.709441 9.670718 28 C 6.766170 9.307254 9.884475 9.180405 10.144514 29 C 6.299504 8.495317 8.683355 8.434126 9.384229 30 C 4.982968 7.361807 7.477413 7.048902 7.998221 31 C 8.196998 10.550203 11.135454 10.608517 11.572075 32 H 7.362782 6.720680 5.450759 4.593385 3.650790 33 H 7.418108 7.265915 2.765488 4.940118 4.603243 34 H 3.020895 2.591361 4.491311 2.425983 2.778322 35 H 6.274961 2.662884 4.490537 6.025567 6.337815 36 H 3.733381 5.616193 3.004877 3.326094 4.055622 37 H 2.445908 6.601692 8.074314 5.293793 6.157393 38 H 4.432404 8.172575 9.342242 7.230548 8.160369 39 H 6.777058 9.925808 11.039234 9.501152 10.452917 40 H 7.123176 8.899923 8.808609 9.049963 9.979008 41 H 4.920198 6.863524 6.539480 6.602160 7.519544 42 H 5.271071 6.507953 2.255742 3.352237 3.524676 43 H 4.699033 6.964020 3.829175 2.596427 2.699492 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175155 6.619197 6.149932 0.000000 10 N 15.668707 14.236179 13.682735 7.618608 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402971 12 C 1.323061 2.200113 1.340256 7.189622 14.597809 13 C 3.609666 2.432577 1.452942 4.916538 12.379654 14 C 4.478751 2.870019 2.437648 3.778856 11.382433 15 C 4.913469 3.728930 3.282258 3.579509 10.929410 16 C 5.530402 4.205558 4.195353 3.980741 11.040815 17 C 6.108910 5.151350 5.126015 4.764257 11.228966 18 C 6.373917 5.821750 5.496616 5.025647 11.067434 19 C 5.639645 5.341294 4.740255 4.988463 11.295352 20 C 4.749680 4.256168 3.530706 4.471225 11.374417 21 C 5.772053 4.328654 3.757658 2.408994 9.955205 22 C 7.079483 5.392759 5.045893 1.301639 8.877446 23 C 9.190772 7.256619 7.183427 2.307229 7.767354 24 C 9.294705 7.566475 7.257187 1.377042 6.865471 25 C 10.620219 8.979677 8.586991 2.459619 5.389694 26 C 11.800626 10.040454 9.745573 3.737145 4.831699 27 C 13.033130 11.342316 10.983103 4.876841 3.509230 28 C 13.203854 11.689780 11.194433 5.074750 2.595181 29 C 12.168910 10.801824 10.209807 4.229922 3.509902 30 C 10.843304 9.428392 8.869448 2.846423 4.832565 31 C 14.561422 13.095679 12.565220 6.476580 1.159929 32 H 2.151036 2.100246 3.131369 8.556615 16.150014 33 H 2.150959 3.228113 2.128696 7.337085 14.521103 34 H 5.849711 4.197013 4.458640 4.079533 11.144087 35 H 7.404816 6.902259 6.580442 5.470524 10.793825 36 H 6.019966 4.874820 4.031711 2.575225 9.733854 37 H 10.052297 8.035290 8.076484 3.350153 7.730061 38 H 11.846861 9.955566 9.788732 4.091088 5.632998 39 H 13.944173 12.180111 11.881832 5.839019 3.491786 40 H 12.482390 11.275148 10.588626 4.862787 3.493093 41 H 10.065212 8.802946 8.150332 2.480585 5.648542 42 H 3.934048 3.307953 2.069107 4.966095 12.169255 43 H 4.155823 2.792457 2.085175 5.146359 12.506373 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481032 2.536846 0.000000 14 C 4.054939 3.612956 1.517824 0.000000 15 C 4.648306 4.115903 2.694935 1.576177 0.000000 16 C 5.027099 5.030222 3.891598 2.589793 1.477063 17 C 5.737497 5.718951 4.986142 3.826822 2.449091 18 C 6.304466 5.854534 5.307242 4.375571 2.812551 19 C 5.799492 4.950709 4.520049 3.903508 2.440592 20 C 4.869294 3.899476 3.187469 2.689088 1.467801 21 C 5.471859 4.787258 2.599105 1.467586 1.586036 22 C 6.607365 6.172982 3.887436 2.619800 2.679879 23 C 8.505730 8.405353 6.089162 4.793027 4.887765 24 C 8.792851 8.377007 6.049974 4.835028 4.714230 25 C 10.190596 9.648042 7.335098 6.190039 5.939826 26 C 11.280834 10.866059 8.499026 7.333462 7.180805 27 C 12.570751 12.058863 9.709663 8.584822 8.346705 28 C 12.874725 12.167474 9.904990 8.852596 8.465619 29 C 11.940600 11.100778 8.933499 7.939715 7.450598 30 C 10.577301 9.797506 7.605026 6.570294 6.121287 31 C 14.269983 13.503965 11.266873 10.247663 9.819842 32 H 1.080236 3.137227 4.463163 4.871250 5.415294 33 H 3.151148 1.079554 2.875934 4.062169 4.426056 34 H 5.111430 5.455400 4.160077 2.758440 2.217992 35 H 7.357948 6.902386 6.352154 5.383920 3.811578 36 H 5.944014 4.883085 2.756831 2.175856 2.211829 37 H 9.280395 9.329740 7.031191 5.733941 5.865838 38 H 11.216995 10.979246 8.583606 7.387429 7.379621 39 H 13.424737 12.994869 10.614506 9.476342 9.296439 40 H 12.362267 11.380615 9.328306 8.420044 7.829722 41 H 9.898646 8.991856 6.910819 5.949490 5.391847 42 H 4.146411 2.666620 1.086123 2.177527 2.913914 43 H 3.904326 3.175790 1.092841 2.119792 3.566065 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781827 2.387768 1.353004 0.000000 20 C 2.439716 2.728371 2.347079 1.338353 0.000000 21 C 2.639222 3.739874 4.070965 3.655334 2.644571 22 C 3.098698 4.144569 4.660759 4.595723 3.858134 23 C 4.749015 5.604990 6.334505 6.635182 6.124411 24 C 4.811365 5.542621 5.966568 6.145803 5.721617 25 C 6.043906 6.588851 6.820097 7.023028 6.761735 26 C 7.161122 7.706960 8.047599 8.346245 8.090300 27 C 8.347399 8.780882 8.986823 9.287693 9.134570 28 C 8.575519 8.889728 8.868508 9.090808 9.046390 29 C 7.677506 7.950078 7.780066 7.900333 7.887773 30 C 6.370636 6.748831 6.679349 6.776504 6.657913 31 C 9.930772 10.168109 10.061317 10.287522 10.318147 32 H 5.552598 6.185643 6.878994 6.532078 5.709913 33 H 5.514363 6.117298 6.007331 4.923663 3.922230 34 H 1.082048 2.112146 3.396918 3.863784 3.430030 35 H 3.309498 2.182003 1.088730 2.160649 3.326698 36 H 3.478092 4.393589 4.389304 3.711919 2.709439 37 H 5.579447 6.380692 7.197279 7.603397 7.135755 38 H 7.264163 7.900900 8.421321 8.772901 8.435994 39 H 9.232925 9.676660 9.953497 10.304649 10.143019 40 H 8.135202 8.303301 7.946394 7.991470 8.076095 41 H 5.778143 6.116006 5.891699 5.864466 5.767038 42 H 4.308446 5.250515 5.277287 4.279116 2.972928 43 H 4.677030 5.874033 6.294269 5.557451 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.889247 2.423844 0.000000 24 C 3.612439 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475929 0.000000 26 C 6.093728 4.721148 3.028614 2.508381 1.400587 27 C 7.279499 5.973866 4.409862 3.779599 2.421906 28 C 7.451413 6.309434 5.209329 4.270313 2.794514 29 C 6.492427 5.521800 4.950463 3.765376 2.422025 30 C 5.132784 4.136959 3.768383 2.486257 1.400036 31 C 8.829592 7.727411 6.620465 5.705549 4.229765 32 H 6.297055 7.320486 9.048923 9.455292 10.881061 33 H 5.004251 6.457205 8.793368 8.604258 9.780508 34 H 2.955116 3.066136 4.302758 4.668303 5.993376 35 H 4.916746 5.316817 6.744175 6.290474 6.954475 36 H 1.085129 2.129936 4.480061 3.913378 4.952072 37 H 4.931858 3.482863 1.080094 2.211294 2.943431 38 H 6.288299 4.840436 2.737653 2.738089 2.162678 39 H 8.220286 6.865250 5.071069 4.653252 3.404501 40 H 6.953444 6.157568 5.889786 4.632796 3.404733 41 H 4.484257 3.744123 4.035077 2.678956 2.147580 42 H 2.758800 4.154201 6.486335 6.218800 7.371959 43 H 3.081954 4.118636 6.094764 6.157274 7.448112 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914071 13.229632 13.601004 12.716223 11.343622 33 H 11.051749 12.176320 12.170713 11.035479 9.787428 34 H 6.966126 8.225410 8.627660 7.874438 6.548880 35 H 8.135597 8.953919 8.743056 7.664011 6.696206 36 H 6.254267 7.324230 7.326308 6.256874 4.969288 37 H 2.922797 4.252809 5.282595 5.303599 4.304174 38 H 1.084274 2.131150 3.384658 3.872443 3.401986 39 H 2.146725 1.083927 2.157419 3.407723 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612755 9.734913 9.782111 8.715258 7.447448 43 H 8.515108 9.743154 10.027379 9.145610 7.828197 31 32 33 34 35 31 C 0.000000 32 H 15.008763 0.000000 33 H 13.459454 4.166778 0.000000 34 H 10.014402 5.505089 6.080333 0.000000 35 H 9.845542 7.895470 7.002181 4.191046 0.000000 36 H 8.644361 6.866968 4.866075 3.964621 5.170732 37 H 6.622280 9.745370 9.771677 5.007320 7.547371 38 H 4.583021 11.782027 11.258118 6.909683 8.579297 39 H 2.675573 14.046865 13.148583 9.030512 9.907937 40 H 2.676266 13.178769 11.221782 8.455973 7.752377 41 H 4.596075 10.709154 8.915656 6.111861 5.938997 42 H 11.090743 5.195539 2.573252 4.784620 6.269200 43 H 11.391959 4.810919 3.530562 4.754610 7.325199 36 37 38 39 40 36 H 0.000000 37 H 5.552092 0.000000 38 H 6.591016 2.279977 0.000000 39 H 8.313196 4.706327 2.453948 0.000000 40 H 6.588447 6.321194 4.956458 4.302970 0.000000 41 H 4.192346 4.776079 4.296114 4.955310 2.475529 42 H 2.492066 7.491963 8.824261 10.689294 8.995050 43 H 3.226164 6.971160 8.516612 10.593748 9.603825 41 42 43 41 H 0.000000 42 H 6.655261 0.000000 43 H 7.230320 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257198 0.0643492 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7262693422 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6921256487 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000012 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1772. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1865 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1772. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1750 1299. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001360 -0.000000248 -0.000000091 2 9 -0.000000250 -0.000001754 -0.000000055 3 9 -0.000001095 0.000001161 0.000000171 4 8 0.000001056 0.000000715 -0.000000149 5 1 0.000001338 0.000000732 -0.000000055 6 7 0.000000162 0.000002038 -0.000000046 7 7 0.000001051 0.000001355 0.000000027 8 7 0.000000383 0.000001757 0.000000047 9 7 0.000000094 -0.000000105 0.000000021 10 7 -0.000001132 -0.000001917 0.000000083 11 6 0.000000766 0.000001737 0.000000010 12 6 -0.000000317 0.000002142 -0.000000035 13 6 0.000000279 0.000001713 -0.000000091 14 6 0.000000600 0.000000955 0.000000097 15 6 -0.000000414 0.000000187 -0.000000322 16 6 0.000000176 -0.000000516 0.000000087 17 6 -0.000000457 -0.000000837 0.000000147 18 6 -0.000001531 -0.000001325 0.000000090 19 6 -0.000001359 0.000000389 0.000000075 20 6 -0.000001013 -0.000000022 0.000000231 21 6 0.000000006 0.000000507 0.000000036 22 6 0.000000389 0.000000066 -0.000000008 23 6 0.000001077 -0.000000765 -0.000000164 24 6 0.000000587 -0.000000562 -0.000000037 25 6 0.000000095 -0.000000882 -0.000000018 26 6 0.000000594 -0.000001274 -0.000000037 27 6 0.000000195 -0.000001520 -0.000000042 28 6 -0.000000506 -0.000001403 -0.000000004 29 6 -0.000000928 -0.000001038 0.000000092 30 6 -0.000000677 -0.000000741 0.000000038 31 6 -0.000000851 -0.000001750 -0.000000045 32 1 0.000001168 0.000001450 -0.000000034 33 1 -0.000000704 0.000002414 0.000000106 34 1 0.000000665 -0.000000606 -0.000000031 35 1 -0.000001642 -0.000001400 -0.000000009 36 1 -0.000000430 0.000000926 0.000000012 37 1 0.000001639 -0.000001054 -0.000000153 38 1 0.000001175 -0.000001258 -0.000000133 39 1 0.000000600 -0.000001761 -0.000000111 40 1 -0.000001557 -0.000001025 0.000000114 41 1 -0.000000968 -0.000000522 0.000000103 42 1 -0.000000287 0.000001947 0.000000058 43 1 0.000000663 0.000002091 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002414 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 0.000000341 RMS 0.000000088 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 33 DE= 3.41D-11 DEPred=-4.39D-11 R=-7.77D-01 Trust test=-7.77D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00162 0.00175 0.00321 0.01029 0.01086 Eigenvalues --- 0.01239 0.01454 0.01481 0.01589 0.01796 Eigenvalues --- 0.01868 0.01881 0.01939 0.02026 0.02094 Eigenvalues --- 0.02100 0.02151 0.02156 0.02163 0.02187 Eigenvalues --- 0.02197 0.02212 0.02221 0.02250 0.02370 Eigenvalues --- 0.02438 0.02475 0.02489 0.02538 0.02624 Eigenvalues --- 0.02836 0.03157 0.04417 0.04816 0.05116 Eigenvalues --- 0.05504 0.05804 0.06290 0.06454 0.06742 Eigenvalues --- 0.07790 0.08232 0.09218 0.10122 0.12230 Eigenvalues --- 0.12940 0.15393 0.15849 0.15959 0.15963 Eigenvalues --- 0.15999 0.16002 0.16007 0.16068 0.16163 Eigenvalues --- 0.16554 0.17618 0.17902 0.20165 0.20854 Eigenvalues --- 0.21980 0.22386 0.22784 0.22948 0.23783 Eigenvalues --- 0.23867 0.24217 0.24407 0.24565 0.24971 Eigenvalues --- 0.24996 0.25090 0.25578 0.25960 0.27714 Eigenvalues --- 0.29051 0.30084 0.30512 0.31554 0.32375 Eigenvalues --- 0.33209 0.33282 0.34420 0.34816 0.35010 Eigenvalues --- 0.35087 0.35132 0.35273 0.35355 0.35400 Eigenvalues --- 0.35433 0.35550 0.35611 0.35722 0.35746 Eigenvalues --- 0.35984 0.36094 0.36502 0.40295 0.40987 Eigenvalues --- 0.42034 0.42553 0.43926 0.45816 0.46461 Eigenvalues --- 0.46681 0.47888 0.48229 0.48959 0.49663 Eigenvalues --- 0.50641 0.51046 0.51749 0.52557 0.53340 Eigenvalues --- 0.55048 0.56553 0.56768 0.58169 0.60254 Eigenvalues --- 0.64414 0.67188 1.28516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.76060058D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45811 0.54189 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 0.00000 -0.00000 3.29246 R2 3.23951 0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 0.00000 -0.00000 0.00000 2.53807 R4 2.55200 0.00000 0.00000 -0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 0.00000 -0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 0.00000 -0.00000 0.00000 -0.00000 2.05248 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97854 -0.00000 0.00001 -0.00000 0.00000 2.97854 R22 2.77334 -0.00000 -0.00000 0.00000 -0.00000 2.77334 R23 2.79125 -0.00000 -0.00000 0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 0.00000 -0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 -0.00000 0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 -0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 -0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 -0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 -0.00000 0.00000 -0.00000 0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27728 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 -0.00000 0.00000 0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 0.00000 -0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92440 -0.00000 -0.00000 0.00000 -0.00000 1.92440 A16 1.89002 0.00000 0.00000 -0.00000 0.00000 1.89002 A17 1.90531 0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 0.00000 1.96232 A19 1.87555 0.00000 -0.00000 0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 0.00000 1.90564 A21 1.97542 0.00000 -0.00000 0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 0.00000 -0.00000 2.11435 A25 2.11269 -0.00000 0.00000 -0.00000 0.00000 2.11269 A26 2.02454 0.00000 -0.00000 0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 0.00000 -0.00000 2.16552 A28 1.95272 0.00000 0.00000 -0.00000 0.00000 1.95272 A29 2.07615 -0.00000 0.00000 -0.00000 0.00000 2.07615 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09810 0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 -0.00000 0.00000 2.08312 A33 2.10185 0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 -0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 -0.00001 0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 -0.00000 0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 0.00000 -0.00000 2.11175 A43 2.10809 0.00000 0.00001 -0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12945 A47 1.92664 0.00000 -0.00000 0.00000 -0.00000 1.92664 A48 1.94661 -0.00000 0.00000 -0.00000 -0.00000 1.94661 A49 1.99233 0.00000 0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24897 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20791 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07706 0.00000 -0.00000 -0.00000 -0.00000 2.07706 A61 2.10750 -0.00000 -0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 -0.00000 0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 -0.00000 0.00000 2.09549 A67 2.09703 0.00000 0.00000 -0.00000 -0.00000 2.09703 A68 2.09245 -0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 -0.00000 0.00000 2.09532 A72 2.09940 0.00000 -0.00000 0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00666 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13244 0.00000 0.00000 0.00000 0.00001 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84935 0.00000 0.00001 0.00000 0.00001 -0.84934 D6 1.68032 -0.00000 0.00000 0.00000 0.00001 1.68032 D7 2.90250 0.00000 0.00000 0.00000 0.00001 2.90251 D8 -0.00796 -0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 0.00000 -0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11802 -0.00000 -0.00001 0.00000 -0.00001 3.11802 D14 0.00550 0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 0.00000 -0.00000 3.13527 D18 -3.11982 0.00000 0.00001 -0.00000 0.00001 -3.11981 D19 0.01966 0.00000 0.00001 0.00000 0.00001 0.01966 D20 -0.84165 -0.00000 -0.00001 -0.00000 -0.00001 -0.84166 D21 -2.99530 -0.00000 -0.00001 -0.00000 -0.00001 -2.99532 D22 1.21494 -0.00000 -0.00001 -0.00000 -0.00002 1.21492 D23 2.27164 -0.00000 -0.00002 -0.00000 -0.00002 2.27162 D24 0.11798 -0.00000 -0.00002 -0.00000 -0.00002 0.11796 D25 -1.95496 -0.00000 -0.00002 -0.00000 -0.00002 -1.95498 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13482 D30 1.17677 -0.00000 0.00000 -0.00000 0.00000 1.17678 D31 -1.31006 0.00000 0.00001 -0.00000 0.00000 -1.31006 D32 -2.61582 0.00000 0.00001 -0.00000 0.00000 -2.61582 D33 -2.99542 -0.00000 0.00000 -0.00000 0.00000 -2.99542 D34 0.80093 -0.00000 0.00001 -0.00000 0.00000 0.80093 D35 -0.50483 -0.00000 0.00001 -0.00000 0.00000 -0.50483 D36 -0.89807 -0.00000 0.00000 -0.00000 0.00000 -0.89807 D37 2.89828 0.00000 0.00001 -0.00000 0.00000 2.89829 D38 1.59253 -0.00000 0.00001 -0.00001 0.00000 1.59253 D39 -0.03306 0.00000 -0.00000 0.00000 -0.00000 -0.03306 D40 -2.58384 0.00000 -0.00000 -0.00000 -0.00001 -2.58384 D41 2.44363 0.00000 -0.00001 0.00000 -0.00001 2.44363 D42 -0.10715 -0.00000 -0.00001 -0.00000 -0.00001 -0.10715 D43 0.08073 -0.00000 0.00000 -0.00000 0.00000 0.08073 D44 2.67714 -0.00000 0.00000 -0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 -0.00000 0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 -0.00000 0.00000 0.00000 0.19780 D47 -2.87881 0.00000 0.00002 -0.00001 0.00000 -2.87880 D48 0.27919 0.00000 0.00001 -0.00001 0.00000 0.27920 D49 -0.25761 0.00000 0.00001 -0.00001 0.00001 -0.25760 D50 2.90039 0.00000 0.00001 -0.00001 0.00000 2.90040 D51 2.30480 0.00000 0.00002 -0.00001 0.00001 2.30480 D52 -0.82039 0.00000 0.00002 -0.00001 0.00000 -0.82038 D53 0.02714 0.00000 -0.00002 0.00002 -0.00001 0.02713 D54 3.06912 0.00000 -0.00002 0.00001 -0.00000 3.06912 D55 -2.54455 -0.00000 -0.00002 0.00001 -0.00001 -2.54456 D56 0.49743 -0.00000 -0.00001 0.00001 -0.00001 0.49742 D57 1.18262 -0.00000 -0.00003 0.00002 -0.00001 1.18261 D58 -2.05858 -0.00000 -0.00002 0.00001 -0.00001 -2.05859 D59 -0.23420 -0.00000 -0.00001 0.00000 -0.00000 -0.23421 D60 -2.57214 -0.00000 -0.00001 0.00000 -0.00000 -2.57214 D61 2.28111 -0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05682 -0.00000 0.00000 -0.00000 -0.00000 -0.05683 D63 3.12940 -0.00000 -0.00000 0.00000 -0.00000 3.12940 D64 -0.20668 0.00000 -0.00000 0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 -0.00001 0.00000 -0.00000 -2.84725 D68 0.46482 -0.00000 -0.00001 0.00000 -0.00001 0.46482 D69 0.48524 -0.00000 -0.00001 0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00001 0.00000 -0.00001 -2.48588 D71 -0.25182 0.00000 0.00000 -0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00001 -0.00000 0.00001 2.70798 D73 2.79023 0.00000 0.00001 -0.00001 0.00001 2.79024 D74 -0.24872 0.00000 0.00001 -0.00000 0.00000 -0.24871 D75 -0.05472 -0.00000 -0.00001 -0.00001 -0.00002 -0.05474 D76 3.07020 -0.00000 -0.00001 -0.00001 -0.00002 3.07018 D77 1.28109 -0.00000 -0.00001 -0.00001 -0.00002 1.28107 D78 -1.87718 -0.00000 -0.00000 -0.00001 -0.00002 -1.87720 D79 -2.67216 -0.00000 -0.00001 -0.00001 -0.00002 -2.67218 D80 0.45276 -0.00000 -0.00001 -0.00001 -0.00002 0.45274 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12191 0.00000 -0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95248 -0.00000 -0.00001 -0.00001 -0.00002 -2.95250 D86 0.18969 -0.00000 -0.00001 -0.00001 -0.00002 0.18967 D87 0.19966 -0.00000 -0.00001 -0.00001 -0.00002 0.19964 D88 -2.94136 -0.00000 -0.00001 -0.00001 -0.00002 -2.94138 D89 -3.13206 -0.00000 0.00000 -0.00000 -0.00000 -3.13206 D90 0.02180 -0.00000 -0.00000 -0.00000 -0.00000 0.02180 D91 0.00896 0.00000 0.00000 -0.00000 0.00000 0.00896 D92 -3.12036 -0.00000 -0.00000 -0.00000 -0.00000 -3.12036 D93 3.13405 0.00000 0.00000 0.00000 0.00000 3.13405 D94 -0.00636 -0.00000 -0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 -0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D105 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 -0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 0.00000 0.00149 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 0.000025 0.000004 NO Predicted change in Energy=-5.071153D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721850 5.243743 7.310637 2 9 0 -1.084173 8.017508 3.886668 3 9 0 3.938011 9.708400 4.055861 4 8 0 3.114084 5.633786 4.849448 5 1 0 3.284110 5.418554 3.910702 6 7 0 5.213017 7.482196 0.928321 7 7 0 4.354726 6.046533 2.436310 8 7 0 4.959635 7.083849 3.063267 9 7 0 2.065444 7.505610 8.473204 10 7 0 -0.534447 9.408738 15.376960 11 6 0 4.530745 6.334519 1.159207 12 6 0 5.460300 7.926959 2.149602 13 6 0 4.959982 7.156819 4.514375 14 6 0 3.561070 6.918529 5.052943 15 6 0 2.448763 8.030809 4.953236 16 6 0 1.090575 7.559657 4.614041 17 6 0 0.150200 8.435739 4.211155 18 6 0 0.392224 9.854546 4.357357 19 6 0 1.681735 10.263501 4.334158 20 6 0 2.691188 9.395239 4.469502 21 6 0 3.116230 7.540160 6.305739 22 6 0 2.335009 6.873580 7.367701 23 6 0 1.062634 5.467362 8.877215 24 6 0 1.343738 6.721193 9.345027 25 6 0 0.941890 7.282060 10.649755 26 6 0 0.408254 6.470588 11.658909 27 6 0 0.024785 7.012428 12.875029 28 6 0 0.177352 8.385450 13.100739 29 6 0 0.716002 9.205967 12.103633 30 6 0 1.093871 8.652894 10.890206 31 6 0 -0.216229 8.951385 14.359610 32 1 0 4.154024 5.693304 0.375732 33 1 0 5.983949 8.833259 2.413890 34 1 0 0.855407 6.507594 4.707240 35 1 0 -0.445325 10.491078 4.637842 36 1 0 3.761075 8.313007 6.711187 37 1 0 0.503698 4.675693 9.354136 38 1 0 0.298474 5.402884 11.505262 39 1 0 -0.386107 6.376937 13.651055 40 1 0 0.834804 10.268846 12.280662 41 1 0 1.511399 9.282095 10.113454 42 1 0 5.357501 8.124321 4.806921 43 1 0 5.603525 6.368675 4.913101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224089 0.000000 3 F 5.952991 5.301893 0.000000 4 O 2.854453 4.922849 4.232153 0.000000 5 H 3.745768 5.083015 4.341824 0.977998 0.000000 6 N 7.611366 6.978036 4.045137 4.816366 4.107785 7 N 5.597819 5.964051 4.025651 2.744593 1.927280 8 N 5.648840 6.170683 2.986173 2.949438 2.509728 9 N 2.566254 5.587346 5.279366 4.211291 5.163078 10 N 9.354337 11.587257 12.176205 11.763951 12.727059 11 C 6.849802 6.465200 4.486091 4.014454 3.156551 12 C 6.914619 6.771686 3.020715 4.248829 3.758906 13 C 4.686623 6.137313 2.786615 2.416452 2.488882 14 C 3.359289 4.913882 2.986576 1.375416 1.905609 15 C 3.722026 3.690445 2.416082 2.489809 2.934035 16 C 3.610207 2.338424 3.610617 2.803389 3.144934 17 C 4.718656 1.343088 3.998912 4.128313 4.360627 18 C 5.634650 2.403332 3.561582 5.046335 5.314183 19 C 5.836010 3.590958 2.340164 4.873542 5.120589 20 C 5.123142 4.060934 1.350458 3.804173 4.059291 21 C 2.868388 4.870642 3.230872 2.398969 3.203998 22 C 1.742294 5.011683 4.644793 2.913013 3.868945 23 C 1.714274 6.001465 7.035598 4.523168 5.440918 24 C 2.542552 6.113008 6.605220 4.952455 5.915557 25 C 3.989083 7.098251 7.638279 6.409274 7.373839 26 C 4.705119 8.063995 8.986041 7.374992 8.331388 27 C 6.080357 9.112113 10.017950 8.709442 9.670719 28 C 6.766171 9.307304 9.884460 9.180405 10.144516 29 C 6.299505 8.495385 8.683341 8.434125 9.384232 30 C 4.982968 7.361870 7.477399 7.048902 7.998224 31 C 8.196998 10.550259 11.135440 10.608517 11.572077 32 H 7.362778 6.720663 5.450781 4.593382 3.650788 33 H 7.418103 7.265871 2.765466 4.940111 4.603237 34 H 3.020881 2.591361 4.491314 2.425982 2.778323 35 H 6.274951 2.662881 4.490537 6.025568 6.337817 36 H 3.733385 5.616196 3.004860 3.326093 4.055622 37 H 2.445907 6.601687 8.074303 5.293795 6.157395 38 H 4.432404 8.172573 9.342231 7.230549 8.160369 39 H 6.777058 9.925826 11.039221 9.501152 10.452918 40 H 7.123177 8.900006 8.808594 9.049963 9.979011 41 H 4.920199 6.863602 6.539466 6.602160 7.519548 42 H 5.271080 6.507952 2.255737 3.352236 3.524675 43 H 4.699048 6.964017 3.829172 2.596427 2.699486 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175147 6.619200 6.149930 0.000000 10 N 15.668698 14.236182 13.682730 7.618608 0.000000 11 C 1.354978 1.320950 2.090666 7.806645 15.402971 12 C 1.323061 2.200113 1.340256 7.189613 14.597797 13 C 3.609666 2.432576 1.452942 4.916536 12.379646 14 C 4.478745 2.870023 2.437647 3.778855 11.382431 15 C 4.913454 3.728936 3.282255 3.579517 10.929421 16 C 5.530377 4.205561 4.195346 3.980757 11.040843 17 C 6.108876 5.151351 5.126005 4.764280 11.229010 18 C 6.373883 5.821753 5.496607 5.025671 11.067480 19 C 5.639622 5.341303 4.740251 4.988477 11.295378 20 C 4.749666 4.256179 3.530705 4.471228 11.374425 21 C 5.772045 4.328658 3.757658 2.408993 9.955204 22 C 7.079475 5.392762 5.045892 1.301639 8.877446 23 C 9.190765 7.256622 7.183428 2.307229 7.767355 24 C 9.294698 7.566479 7.257186 1.377042 6.865471 25 C 10.620211 8.979681 8.586989 2.459619 5.389694 26 C 11.800619 10.040458 9.745574 3.737146 4.831700 27 C 13.033123 11.342320 10.983102 4.876842 3.509230 28 C 13.203846 11.689783 11.194429 5.074750 2.595181 29 C 12.168900 10.801827 10.209801 4.229920 3.509902 30 C 10.843295 9.428396 8.869442 2.846421 4.832565 31 C 14.561414 13.095682 12.565215 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556616 16.150018 33 H 2.150959 3.228113 2.128696 7.337071 14.521083 34 H 5.849688 4.197015 4.458633 4.079548 11.144113 35 H 7.404779 6.902261 6.580433 5.470557 10.793891 36 H 6.019960 4.874823 4.031711 2.575220 9.733846 37 H 10.052289 8.035294 8.076486 3.350153 7.730063 38 H 11.846855 9.955570 9.788736 4.091090 5.632998 39 H 13.944166 12.180114 11.881833 5.839020 3.491786 40 H 12.482380 11.275151 10.588617 4.862785 3.493093 41 H 10.065202 8.802949 8.150323 2.480582 5.648541 42 H 3.934048 3.307953 2.069108 4.966092 12.169245 43 H 4.155828 2.792449 2.085175 5.146355 12.506360 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536846 0.000000 14 C 4.054937 3.612949 1.517824 0.000000 15 C 4.648302 4.115885 2.694936 1.576178 0.000000 16 C 5.027088 5.030197 3.891596 2.589793 1.477062 17 C 5.737481 5.718918 4.986139 3.826822 2.449090 18 C 6.304452 5.854501 5.307240 4.375571 2.812551 19 C 5.799488 4.950683 4.520050 3.903510 2.440594 20 C 4.869295 3.899458 3.187470 2.689088 1.467800 21 C 5.471857 4.787249 2.599106 1.467586 1.586037 22 C 6.607363 6.172974 3.887438 2.619800 2.679880 23 C 8.505728 8.405348 6.089167 4.793029 4.887762 24 C 8.792849 8.376999 6.049974 4.835028 4.714234 25 C 10.190595 9.648033 7.335096 6.190038 5.939833 26 C 11.280832 10.866053 8.499029 7.333463 7.180808 27 C 12.570749 12.058856 9.709663 8.584822 8.346710 28 C 12.874724 12.167463 9.904984 8.852594 8.465629 29 C 11.940600 11.100764 8.933488 7.939712 7.450612 30 C 10.577301 9.797492 7.605016 6.570292 6.121301 31 C 14.269982 13.503953 11.266866 10.247661 9.819853 32 H 1.080236 3.137226 4.463162 4.871249 5.415293 33 H 3.151148 1.079554 2.875935 4.062159 4.426031 34 H 5.111419 5.455379 4.160075 2.758440 2.217991 35 H 7.357932 6.902352 6.352155 5.383923 3.811580 36 H 5.944013 4.883079 2.756833 2.175855 2.211829 37 H 9.280392 9.329735 7.031197 5.733943 5.865834 38 H 11.216993 10.979244 8.583615 7.387431 7.379619 39 H 13.424735 12.994864 10.614509 9.476343 9.296442 40 H 12.362267 11.380598 9.328290 8.420040 7.829740 41 H 9.898646 8.991839 6.910803 5.949486 5.391866 42 H 4.146411 2.666620 1.086123 2.177527 2.913916 43 H 3.904324 3.175798 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639224 3.739877 4.070969 3.655338 2.644569 22 C 3.098703 4.144576 4.660766 4.595728 3.858132 23 C 4.749013 5.604989 6.334504 6.635179 6.124405 24 C 4.811376 5.542638 5.966585 6.145812 5.721616 25 C 6.043923 6.588878 6.820124 7.023043 6.761738 26 C 7.161130 7.706973 8.047614 8.346252 8.090299 27 C 8.347412 8.780903 8.986845 9.287704 9.134570 28 C 8.575543 8.889767 8.868548 9.090830 9.046396 29 C 7.677540 7.950131 7.780120 7.900365 7.887784 30 C 6.370668 6.748880 6.679400 6.776534 6.657922 31 C 9.930798 10.168151 10.061361 10.287547 10.318154 32 H 5.552591 6.185631 6.878984 6.532078 5.709919 33 H 5.514331 6.117255 6.007286 4.923623 3.922199 34 H 1.082048 2.112146 3.396918 3.863787 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478092 4.393591 4.389307 3.711920 2.709435 37 H 5.579442 6.380686 7.197274 7.603391 7.135746 38 H 7.264160 7.900898 8.421320 8.772899 8.435988 39 H 9.232932 9.676673 9.953511 10.304656 10.143018 40 H 8.135243 8.303366 7.946463 7.991511 8.076110 41 H 5.778186 6.116070 5.891766 5.864507 5.767053 42 H 4.308446 5.250514 5.277287 4.279118 2.972930 43 H 4.677029 5.874031 6.294268 5.557453 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093730 4.721149 3.028613 2.508382 1.400587 27 C 7.279499 5.973867 4.409862 3.779599 2.421906 28 C 7.451412 6.309434 5.209330 4.270313 2.794514 29 C 6.492425 5.521799 4.950464 3.765376 2.422025 30 C 5.132781 4.136958 3.768384 2.486257 1.400036 31 C 8.829591 7.727411 6.620466 5.705549 4.229765 32 H 6.297054 7.320485 9.048920 9.455291 10.881062 33 H 5.004239 6.457193 8.793359 8.604246 9.780493 34 H 2.955117 3.066141 4.302756 4.668315 5.993394 35 H 4.916755 5.316830 6.744179 6.290499 6.954515 36 H 1.085129 2.129936 4.480062 3.913375 4.952068 37 H 4.931858 3.482863 1.080094 2.211294 2.943432 38 H 6.288302 4.840438 2.737651 2.738089 2.162679 39 H 8.220287 6.865251 5.071068 4.653252 3.404501 40 H 6.953440 6.157566 5.889788 4.632796 3.404733 41 H 4.484252 3.744121 4.035080 2.678957 2.147580 42 H 2.758803 4.154203 6.486340 6.218800 7.371956 43 H 3.081956 4.118639 6.094773 6.157275 7.448108 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914069 13.229632 13.601006 12.716228 11.343627 33 H 11.051740 12.176309 12.170696 11.035456 9.787406 34 H 6.966133 8.225422 8.627683 7.874470 6.548912 35 H 8.135621 8.953953 8.743113 7.664087 6.696275 36 H 6.254268 7.324229 7.326301 6.256862 4.969276 37 H 2.922795 4.252808 5.282597 5.303602 4.304177 38 H 1.084274 2.131150 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407723 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612758 9.734914 9.782103 8.715244 7.447435 43 H 8.515113 9.743155 10.027370 9.145592 7.828181 31 32 33 34 35 31 C 0.000000 32 H 15.008766 0.000000 33 H 13.459435 4.166778 0.000000 34 H 10.014428 5.505080 6.080306 0.000000 35 H 9.845604 7.895457 7.002135 4.191046 0.000000 36 H 8.644354 6.866968 4.866065 3.964622 5.170741 37 H 6.622281 9.745366 9.771670 5.007315 7.547369 38 H 4.583021 11.782023 11.258115 6.909679 8.579302 39 H 2.675573 14.046863 13.148575 9.030518 9.907961 40 H 2.676266 13.178777 11.221755 8.456013 7.752472 41 H 4.596075 10.709161 8.915629 6.111901 5.939086 42 H 11.090734 5.195540 2.573252 4.784620 6.269204 43 H 11.391947 4.810915 3.530574 4.754609 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591023 2.279971 0.000000 39 H 8.313198 4.706325 2.453947 0.000000 40 H 6.588430 6.321197 4.956458 4.302970 0.000000 41 H 4.192326 4.776083 4.296114 4.955310 2.475529 42 H 2.492069 7.491969 8.824271 10.689298 8.995030 43 H 3.226168 6.971171 8.516626 10.593753 9.603800 41 42 43 41 H 0.000000 42 H 6.655242 0.000000 43 H 7.230296 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257194 0.0643491 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7262280340 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6920843401 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3268 1782. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2852. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2494 1744. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001383 -0.000000304 -0.000000064 2 9 -0.000000123 -0.000001699 0.000000017 3 9 -0.000001163 0.000001100 0.000000061 4 8 0.000001173 0.000000707 -0.000000155 5 1 0.000001281 0.000000800 -0.000000004 6 7 0.000000239 0.000001981 0.000000095 7 7 0.000000785 0.000001483 -0.000000102 8 7 0.000000336 0.000001830 0.000000039 9 7 0.000000005 -0.000000029 0.000000009 10 7 -0.000001226 -0.000001839 0.000000217 11 6 0.000000741 0.000001629 -0.000000036 12 6 -0.000000074 0.000002122 -0.000000069 13 6 0.000000243 0.000001771 0.000000077 14 6 0.000000315 0.000000638 -0.000000022 15 6 0.000000077 0.000000397 0.000000182 16 6 -0.000000002 -0.000000540 -0.000000041 17 6 -0.000000682 -0.000001117 -0.000000076 18 6 -0.000001043 -0.000000645 0.000000089 19 6 -0.000001575 -0.000000522 0.000000149 20 6 -0.000001222 0.000000637 0.000000020 21 6 0.000000080 0.000000668 -0.000000159 22 6 0.000000381 0.000000031 -0.000000063 23 6 0.000001253 -0.000000733 -0.000000093 24 6 0.000000400 -0.000000682 -0.000000038 25 6 0.000000162 -0.000000868 -0.000000060 26 6 0.000000598 -0.000001263 0.000000000 27 6 0.000000313 -0.000001290 0.000000058 28 6 -0.000000602 -0.000001328 0.000000202 29 6 -0.000001124 -0.000001152 0.000000202 30 6 -0.000000676 -0.000000721 0.000000083 31 6 -0.000000650 -0.000001994 -0.000000537 32 1 0.000001141 0.000001450 -0.000000046 33 1 -0.000000644 0.000002363 0.000000119 34 1 0.000000635 -0.000000713 -0.000000065 35 1 -0.000001669 -0.000001442 0.000000165 36 1 -0.000000429 0.000000901 0.000000086 37 1 0.000001679 -0.000001047 -0.000000151 38 1 0.000001259 -0.000001289 -0.000000104 39 1 0.000000686 -0.000001773 -0.000000119 40 1 -0.000001649 -0.000001034 0.000000052 41 1 -0.000001049 -0.000000509 0.000000045 42 1 -0.000000285 0.000001946 0.000000052 43 1 0.000000724 0.000002079 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002363 RMS 0.000000906 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 0.000000096 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 34 DE= -2.23D-11 DEPred=-5.07D-11 R= 4.39D-01 Trust test= 4.39D-01 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00162 0.00248 0.00547 0.00963 0.01078 Eigenvalues --- 0.01198 0.01388 0.01505 0.01596 0.01798 Eigenvalues --- 0.01872 0.01880 0.01930 0.02003 0.02088 Eigenvalues --- 0.02100 0.02115 0.02152 0.02159 0.02187 Eigenvalues --- 0.02199 0.02212 0.02224 0.02246 0.02348 Eigenvalues --- 0.02463 0.02483 0.02501 0.02547 0.02623 Eigenvalues --- 0.02818 0.03167 0.04112 0.04475 0.05099 Eigenvalues --- 0.05470 0.05757 0.06285 0.06442 0.06565 Eigenvalues --- 0.07646 0.08258 0.09139 0.09993 0.12112 Eigenvalues --- 0.12986 0.15226 0.15851 0.15931 0.15959 Eigenvalues --- 0.15978 0.15998 0.16002 0.16011 0.16143 Eigenvalues --- 0.16467 0.17569 0.17926 0.20279 0.20867 Eigenvalues --- 0.21974 0.22173 0.22833 0.22968 0.23805 Eigenvalues --- 0.23823 0.24108 0.24391 0.24440 0.24968 Eigenvalues --- 0.24998 0.25086 0.25602 0.25954 0.27588 Eigenvalues --- 0.28807 0.29938 0.30390 0.31439 0.32411 Eigenvalues --- 0.33096 0.33331 0.34349 0.34781 0.35009 Eigenvalues --- 0.35057 0.35119 0.35277 0.35377 0.35399 Eigenvalues --- 0.35436 0.35530 0.35653 0.35737 0.35768 Eigenvalues --- 0.35986 0.36121 0.36561 0.40281 0.40577 Eigenvalues --- 0.42046 0.42558 0.43949 0.45801 0.46168 Eigenvalues --- 0.46670 0.47840 0.48178 0.48639 0.49712 Eigenvalues --- 0.50327 0.51104 0.51608 0.52470 0.53369 Eigenvalues --- 0.55026 0.56506 0.56801 0.58037 0.60263 Eigenvalues --- 0.64423 0.67112 1.28569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.02249347D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50616 0.49384 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 -0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 -0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 -0.00000 0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 -0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 0.00000 0.00000 2.86827 R19 2.05248 0.00000 0.00000 -0.00000 0.00000 2.05248 R20 2.06517 -0.00000 0.00000 -0.00000 0.00000 2.06517 R21 2.97854 0.00000 -0.00000 0.00000 0.00000 2.97855 R22 2.77334 -0.00000 0.00000 -0.00000 -0.00000 2.77334 R23 2.79124 0.00000 0.00000 -0.00000 0.00000 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 0.00000 -0.00000 2.99717 R26 2.54527 0.00000 -0.00000 0.00000 0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 0.00000 -0.00000 2.55681 R30 2.05740 0.00000 -0.00000 0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 -0.00000 0.00000 -0.00000 2.78910 R37 2.64673 0.00000 -0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 -0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 -0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 0.00000 -0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 0.00000 0.00000 -0.00000 0.00000 2.09533 A7 2.27729 0.00000 -0.00000 0.00000 -0.00000 2.27728 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94943 A9 2.00039 0.00000 -0.00000 0.00000 -0.00000 2.00039 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92440 0.00000 0.00000 -0.00000 0.00000 1.92440 A16 1.89002 -0.00000 -0.00000 0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 0.00000 0.00000 1.96232 A19 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 -0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 -0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 0.00000 0.00000 -0.00000 -0.00000 2.11435 A25 2.11269 0.00000 -0.00000 0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 0.00000 0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 0.00000 0.00000 1.95272 A29 2.07615 -0.00000 -0.00000 -0.00000 -0.00000 2.07615 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 -0.00000 0.00000 -0.00000 0.00000 2.09809 A32 2.08312 0.00000 -0.00000 0.00000 -0.00000 2.08312 A33 2.10185 0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 0.00000 0.00000 -0.00000 0.00000 2.10759 A35 2.07551 0.00000 0.00000 -0.00000 0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 0.00000 0.00000 -0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 0.00000 0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 0.00000 0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12945 0.00000 -0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 0.00000 -0.00000 0.00000 1.92664 A48 1.94661 0.00000 0.00000 0.00000 0.00000 1.94661 A49 1.99233 -0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24897 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 -0.00000 -0.00000 2.20791 A58 2.11825 -0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07706 -0.00000 0.00000 0.00000 0.00000 2.07706 A61 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 -0.00000 0.00000 0.00000 2.09549 A67 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 -0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 0.00000 -0.00000 0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 -0.00000 0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 0.00000 -0.00000 0.00666 D2 3.13245 -0.00000 -0.00000 -0.00000 -0.00000 3.13244 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84934 -0.00000 -0.00000 0.00000 -0.00000 -0.84934 D6 1.68032 0.00000 -0.00000 0.00000 -0.00000 1.68032 D7 2.90251 -0.00000 -0.00000 0.00000 -0.00000 2.90251 D8 -0.00796 -0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 -0.00000 0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11802 0.00000 0.00000 -0.00000 0.00000 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 -0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 -0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 -0.00000 0.00000 -0.00000 -3.11981 D19 0.01966 0.00000 -0.00000 0.00000 -0.00000 0.01966 D20 -0.84166 0.00000 0.00001 0.00000 0.00001 -0.84166 D21 -2.99532 0.00000 0.00001 0.00000 0.00001 -2.99531 D22 1.21492 0.00000 0.00001 -0.00000 0.00001 1.21493 D23 2.27162 0.00000 0.00001 -0.00000 0.00001 2.27163 D24 0.11796 0.00000 0.00001 -0.00000 0.00001 0.11797 D25 -1.95498 0.00000 0.00001 -0.00000 0.00001 -1.95497 D26 -0.00365 0.00000 0.00000 -0.00000 0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17678 0.00000 -0.00000 0.00000 -0.00000 1.17678 D31 -1.31006 -0.00000 -0.00000 0.00000 -0.00000 -1.31006 D32 -2.61582 -0.00000 -0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 0.00000 -0.00000 0.00000 -0.00000 -2.99542 D34 0.80093 0.00000 -0.00000 0.00000 -0.00000 0.80093 D35 -0.50483 0.00000 -0.00000 0.00000 0.00000 -0.50483 D36 -0.89807 0.00000 -0.00000 0.00000 -0.00000 -0.89807 D37 2.89829 0.00000 -0.00000 0.00000 -0.00000 2.89829 D38 1.59253 0.00000 -0.00000 0.00000 0.00000 1.59253 D39 -0.03306 -0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 -0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44363 -0.00000 0.00000 -0.00000 0.00000 2.44363 D42 -0.10715 -0.00000 0.00000 -0.00000 0.00000 -0.10715 D43 0.08073 0.00000 -0.00000 -0.00000 -0.00000 0.08073 D44 2.67714 0.00000 -0.00000 0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 -0.00000 -0.00000 -2.39861 D46 0.19780 0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 -0.00000 -0.00000 0.00000 0.00000 -2.87880 D48 0.27920 -0.00000 -0.00000 0.00000 0.00000 0.27920 D49 -0.25760 -0.00000 -0.00000 0.00000 0.00000 -0.25760 D50 2.90040 0.00000 -0.00000 0.00000 0.00000 2.90040 D51 2.30480 -0.00000 -0.00000 0.00001 0.00000 2.30480 D52 -0.82038 -0.00000 -0.00000 0.00001 0.00000 -0.82038 D53 0.02713 -0.00000 0.00000 -0.00001 -0.00000 0.02713 D54 3.06912 0.00000 0.00000 -0.00000 -0.00000 3.06911 D55 -2.54456 0.00000 0.00001 -0.00001 -0.00000 -2.54457 D56 0.49742 0.00000 0.00000 -0.00000 -0.00000 0.49742 D57 1.18261 0.00000 0.00001 -0.00001 -0.00000 1.18261 D58 -2.05859 0.00000 0.00000 -0.00001 -0.00000 -2.05859 D59 -0.23421 0.00000 0.00000 -0.00000 0.00000 -0.23421 D60 -2.57214 0.00000 0.00000 -0.00000 0.00000 -2.57214 D61 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 0.00000 0.00000 0.00000 0.00000 -0.05682 D63 3.12940 0.00000 0.00000 -0.00000 -0.00000 3.12940 D64 -0.20668 0.00000 0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 -0.00000 -0.00000 -0.00000 2.91833 D67 -2.84725 0.00000 0.00000 -0.00000 -0.00000 -2.84725 D68 0.46482 0.00000 0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 0.00000 0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 0.00000 0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 0.00000 0.00000 2.70798 D73 2.79024 -0.00000 -0.00000 0.00000 0.00000 2.79024 D74 -0.24871 -0.00000 -0.00000 0.00000 0.00000 -0.24871 D75 -0.05474 0.00000 0.00001 0.00001 0.00002 -0.05472 D76 3.07018 0.00000 0.00001 0.00001 0.00001 3.07020 D77 1.28107 0.00000 0.00001 0.00001 0.00002 1.28108 D78 -1.87720 0.00000 0.00001 0.00001 0.00001 -1.87718 D79 -2.67218 0.00000 0.00001 0.00001 0.00002 -2.67216 D80 0.45274 0.00000 0.00001 0.00001 0.00001 0.45276 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D83 -3.12191 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95250 0.00000 0.00001 0.00000 0.00001 -2.95248 D86 0.18967 0.00000 0.00001 0.00000 0.00001 0.18968 D87 0.19964 0.00000 0.00001 0.00000 0.00001 0.19966 D88 -2.94138 0.00000 0.00001 0.00000 0.00001 -2.94136 D89 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13206 D90 0.02180 0.00000 0.00000 0.00000 0.00000 0.02180 D91 0.00896 -0.00000 -0.00000 0.00000 0.00000 0.00896 D92 -3.12036 0.00000 0.00000 0.00000 0.00000 -3.12036 D93 3.13405 -0.00000 -0.00000 -0.00000 -0.00000 3.13405 D94 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14019 D99 3.12471 0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 D102 -3.13976 -0.00000 -0.00000 0.00000 -0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00438 -0.00000 -0.00000 -0.00000 -0.00000 -0.00438 D105 0.00335 -0.00000 -0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 -0.00000 0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 -0.00000 0.00000 0.00000 0.00149 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=-3.320045D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721872 5.243733 7.310646 2 9 0 -1.084172 8.017527 3.886694 3 9 0 3.938021 9.708394 4.055863 4 8 0 3.114080 5.633784 4.849444 5 1 0 3.284099 5.418555 3.910696 6 7 0 5.213013 7.482195 0.928314 7 7 0 4.354706 6.046539 2.436300 8 7 0 4.959630 7.083845 3.063260 9 7 0 2.065449 7.505607 8.473204 10 7 0 -0.534478 9.408746 15.376944 11 6 0 4.530726 6.334527 1.159198 12 6 0 5.460304 7.926952 2.149596 13 6 0 4.959982 7.156810 4.514369 14 6 0 3.561072 6.918524 5.052941 15 6 0 2.448769 8.030811 4.953244 16 6 0 1.090577 7.559665 4.614056 17 6 0 0.150204 8.435751 4.211174 18 6 0 0.392236 9.854557 4.357375 19 6 0 1.681749 10.263506 4.334169 20 6 0 2.691198 9.395240 4.469509 21 6 0 3.116241 7.540154 6.305741 22 6 0 2.335020 6.873575 7.367704 23 6 0 1.062652 5.467354 8.877221 24 6 0 1.343746 6.721189 9.345029 25 6 0 0.941891 7.282058 10.649754 26 6 0 0.408273 6.470584 11.658914 27 6 0 0.024795 7.012427 12.875031 28 6 0 0.177337 8.385453 13.100729 29 6 0 0.715970 9.205973 12.103616 30 6 0 1.093847 8.652897 10.890193 31 6 0 -0.216252 8.951391 14.359597 32 1 0 4.153995 5.693318 0.375722 33 1 0 5.983965 8.833244 2.413886 34 1 0 0.855405 6.507603 4.707257 35 1 0 -0.445309 10.491093 4.637863 36 1 0 3.761091 8.312996 6.711188 37 1 0 0.503720 4.675683 9.354145 38 1 0 0.298512 5.402877 11.505276 39 1 0 -0.386084 6.376934 13.651063 40 1 0 0.834753 10.268854 12.280637 41 1 0 1.511363 9.282100 10.113436 42 1 0 5.357506 8.124309 4.806915 43 1 0 5.603524 6.368662 4.913089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224104 0.000000 3 F 5.952993 5.301894 0.000000 4 O 2.854451 4.922849 4.232151 0.000000 5 H 3.745768 5.083013 4.341821 0.977998 0.000000 6 N 7.611369 6.978046 4.045136 4.816369 4.107787 7 N 5.597817 5.964045 4.025642 2.744592 1.927279 8 N 5.648838 6.170685 2.986169 2.949439 2.509729 9 N 2.566254 5.587329 5.279365 4.211292 5.163078 10 N 9.354336 11.587213 12.176203 11.763951 12.727058 11 C 6.849803 6.465200 4.486084 4.014454 3.156552 12 C 6.914620 6.771697 3.020718 4.248832 3.758908 13 C 4.686618 6.137313 2.786613 2.416452 2.488882 14 C 3.359287 4.913882 2.986576 1.375416 1.905608 15 C 3.722032 3.690445 2.416082 2.489809 2.934035 16 C 3.610218 2.338424 3.610617 2.803389 3.144933 17 C 4.718669 1.343088 3.998912 4.128313 4.360626 18 C 5.634664 2.403332 3.561582 5.046335 5.314180 19 C 5.836021 3.590958 2.340164 4.873542 5.120586 20 C 5.123149 4.060934 1.350458 3.804173 4.059288 21 C 2.868388 4.870641 3.230873 2.398969 3.203998 22 C 1.742294 5.011679 4.644794 2.913013 3.868945 23 C 1.714274 6.001467 7.035600 4.523167 5.440918 24 C 2.542552 6.112994 6.605221 4.952455 5.915556 25 C 3.989083 7.098227 7.638278 6.409274 7.373838 26 C 4.705119 8.063983 8.986041 7.374992 8.331388 27 C 6.080357 9.112093 10.017950 8.709442 9.670719 28 C 6.766170 9.307268 9.884459 9.180405 10.144514 29 C 6.299504 8.495336 8.683339 8.434126 9.384230 30 C 4.982968 7.361825 7.477397 7.048903 7.998222 31 C 8.196997 10.550217 11.135438 10.608517 11.572075 32 H 7.362779 6.720660 5.450772 4.593382 3.650788 33 H 7.418105 7.265887 2.765476 4.940114 4.603239 34 H 3.020889 2.591361 4.491315 2.425982 2.778325 35 H 6.274969 2.662881 4.490537 6.025568 6.337815 36 H 3.733382 5.616196 3.004862 3.326093 4.055622 37 H 2.445908 6.601692 8.074305 5.293794 6.157395 38 H 4.432404 8.172577 9.342230 7.230549 8.160370 39 H 6.777058 9.925813 11.039220 9.501153 10.452918 40 H 7.123176 8.899945 8.808592 9.049963 9.979009 41 H 4.920199 6.863546 6.539464 6.602160 7.519545 42 H 5.271074 6.507952 2.255736 3.352236 3.524675 43 H 4.699039 6.964016 3.829171 2.596426 2.699487 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175149 6.619197 6.149932 0.000000 10 N 15.668700 14.236179 13.682734 7.618608 0.000000 11 C 1.354978 1.320950 2.090666 7.806644 15.402967 12 C 1.323061 2.200113 1.340256 7.189617 14.597803 13 C 3.609666 2.432577 1.452942 4.916539 12.379654 14 C 4.478748 2.870021 2.437648 3.778856 11.382432 15 C 4.913459 3.728931 3.282256 3.579510 10.929410 16 C 5.530386 4.205556 4.195348 3.980744 11.040818 17 C 6.108884 5.151344 5.126005 4.764265 11.228977 18 C 6.373888 5.821743 5.496605 5.025660 11.067450 19 C 5.639624 5.341293 4.740248 4.988471 11.295360 20 C 4.749668 4.256171 3.530703 4.471224 11.374414 21 C 5.772048 4.328655 3.757657 2.408994 9.955205 22 C 7.079477 5.392760 5.045892 1.301639 8.877445 23 C 9.190767 7.256620 7.183427 2.307229 7.767354 24 C 9.294700 7.566476 7.257187 1.377042 6.865470 25 C 10.620213 8.979678 8.586990 2.459619 5.389693 26 C 11.800621 10.040456 9.745574 3.737146 4.831699 27 C 13.033125 11.342318 10.983103 4.876841 3.509230 28 C 13.203848 11.689781 11.194432 5.074750 2.595180 29 C 12.168903 10.801825 10.209805 4.229922 3.509901 30 C 10.843297 9.428393 8.869447 2.846423 4.832565 31 C 14.561415 13.095679 12.565218 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556613 16.150010 33 H 2.150959 3.228113 2.128696 7.337078 14.521094 34 H 5.849700 4.197014 4.458637 4.079532 11.144085 35 H 7.404784 6.902252 6.580432 5.470546 10.793854 36 H 6.019962 4.874820 4.031711 2.575224 9.733853 37 H 10.052292 8.035291 8.076485 3.350153 7.730061 38 H 11.846857 9.955568 9.788734 4.091088 5.632998 39 H 13.944168 12.180112 11.881833 5.839019 3.491785 40 H 12.482382 11.275148 10.588623 4.862787 3.493093 41 H 10.065204 8.802946 8.150329 2.480585 5.648541 42 H 3.934048 3.307953 2.069108 4.966095 12.169255 43 H 4.155826 2.792453 2.085175 5.146361 12.506375 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536846 0.000000 14 C 4.054937 3.612952 1.517824 0.000000 15 C 4.648301 4.115892 2.694935 1.576178 0.000000 16 C 5.027090 5.030206 3.891597 2.589793 1.477062 17 C 5.737480 5.718928 4.986139 3.826822 2.449091 18 C 6.304447 5.854508 5.307240 4.375572 2.812551 19 C 5.799482 4.950689 4.520049 3.903510 2.440595 20 C 4.869290 3.899463 3.187469 2.689088 1.467800 21 C 5.471856 4.787253 2.599106 1.467586 1.586036 22 C 6.607362 6.172978 3.887437 2.619800 2.679879 23 C 8.505727 8.405350 6.089165 4.793028 4.887763 24 C 8.792848 8.377002 6.049976 4.835028 4.714230 25 C 10.190593 9.648037 7.335100 6.190038 5.939826 26 C 11.280832 10.866055 8.499029 7.333463 7.180804 27 C 12.570748 12.058859 9.709665 8.584822 8.346705 28 C 12.874722 12.167468 9.904991 8.852595 8.465619 29 C 11.940597 11.100771 8.933498 7.939714 7.450600 30 C 10.577298 9.797499 7.605025 6.570294 6.121289 31 C 14.269979 13.503958 11.266874 10.247662 9.819842 32 H 1.080236 3.137226 4.463162 4.871248 5.415290 33 H 3.151148 1.079554 2.875934 4.062164 4.426041 34 H 5.111425 5.455390 4.160076 2.758440 2.217991 35 H 7.357926 6.902359 6.352154 5.383923 3.811580 36 H 5.944012 4.883081 2.756832 2.175855 2.211829 37 H 9.280393 9.329737 7.031194 5.733942 5.865836 38 H 11.216993 10.979244 8.583611 7.387429 7.379619 39 H 13.424734 12.994866 10.614509 9.476342 9.296438 40 H 12.362263 11.380607 9.328304 8.420043 7.829724 41 H 9.898642 8.991847 6.910817 5.949488 5.391850 42 H 4.146411 2.666620 1.086123 2.177527 2.913916 43 H 3.904325 3.175795 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639222 3.739877 4.070970 3.655340 2.644570 22 C 3.098699 4.144574 4.660767 4.595730 3.858133 23 C 4.749013 5.604992 6.334511 6.635185 6.124408 24 C 4.811366 5.542628 5.966579 6.145809 5.721614 25 C 6.043908 6.588860 6.820110 7.023036 6.761733 26 C 7.161122 7.706965 8.047609 8.346250 8.090297 27 C 8.347399 8.780888 8.986834 9.287699 9.134566 28 C 8.575521 8.889739 8.868523 9.090815 9.046388 29 C 7.677511 7.950093 7.780085 7.900343 7.887772 30 C 6.370641 6.748845 6.679369 6.776514 6.657911 31 C 9.930774 10.168120 10.061333 10.287529 10.318144 32 H 5.552590 6.185626 6.878975 6.532068 5.709911 33 H 5.514344 6.117271 6.007301 4.923636 3.922211 34 H 1.082048 2.112146 3.396917 3.863787 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478091 4.393591 4.389310 3.711923 2.709437 37 H 5.579444 6.380692 7.197283 7.603399 7.135751 38 H 7.264160 7.900901 8.421327 8.772904 8.435990 39 H 9.232923 9.676664 9.953506 10.304654 10.143015 40 H 8.135208 8.303319 7.946417 7.991482 8.076095 41 H 5.778151 6.116024 5.891723 5.864480 5.767038 42 H 4.308445 5.250514 5.277287 4.279117 2.972929 43 H 4.677029 5.874031 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093729 4.721148 3.028613 2.508381 1.400587 27 C 7.279499 5.973866 4.409862 3.779599 2.421906 28 C 7.451413 6.309434 5.209329 4.270313 2.794513 29 C 6.492427 5.521800 4.950463 3.765376 2.422025 30 C 5.132784 4.136959 3.768383 2.486257 1.400036 31 C 8.829592 7.727411 6.620465 5.705549 4.229764 32 H 6.297052 7.320484 9.048920 9.455289 10.881058 33 H 5.004244 6.457198 8.793363 8.604252 9.780501 34 H 2.955114 3.066134 4.302752 4.668301 5.993374 35 H 4.916757 5.316832 6.744187 6.290493 6.954499 36 H 1.085129 2.129936 4.480062 3.913378 4.952072 37 H 4.931858 3.482863 1.080094 2.211294 2.943431 38 H 6.288300 4.840436 2.737653 2.738089 2.162678 39 H 8.220286 6.865250 5.071069 4.653252 3.404501 40 H 6.953443 6.157568 5.889786 4.632796 3.404733 41 H 4.484256 3.744122 4.035078 2.678957 2.147580 42 H 2.758802 4.154203 6.486337 6.218801 7.371960 43 H 3.081956 4.118639 6.094769 6.157278 7.448116 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914067 13.229629 13.601000 12.716221 11.343620 33 H 11.051744 12.176315 12.170705 11.035469 9.787418 34 H 6.966121 8.225406 8.627658 7.874439 6.548881 35 H 8.135616 8.953941 8.743084 7.664045 6.696238 36 H 6.254268 7.324230 7.326307 6.256872 4.969286 37 H 2.922797 4.252808 5.282595 5.303599 4.304175 38 H 1.084274 2.131150 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612758 9.734916 9.782111 8.715257 7.447447 43 H 8.515115 9.743160 10.027382 9.145611 7.828198 31 32 33 34 35 31 C 0.000000 32 H 15.008759 0.000000 33 H 13.459445 4.166778 0.000000 34 H 10.014401 5.505084 6.080319 0.000000 35 H 9.845571 7.895447 7.002149 4.191046 0.000000 36 H 8.644360 6.866966 4.866069 3.964619 5.170744 37 H 6.622279 9.745366 9.771672 5.007313 7.547381 38 H 4.583020 11.782024 11.258115 6.909676 8.579311 39 H 2.675573 14.046861 13.148578 9.030506 9.907956 40 H 2.676266 13.178767 11.221770 8.455976 7.752415 41 H 4.596075 10.709152 8.915644 6.111865 5.939035 42 H 11.090743 5.195539 2.573252 4.784620 6.269203 43 H 11.391962 4.810917 3.530569 4.754609 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591019 2.279975 0.000000 39 H 8.313198 4.706326 2.453947 0.000000 40 H 6.588444 6.321195 4.956458 4.302970 0.000000 41 H 4.192342 4.776080 4.296114 4.955310 2.475529 42 H 2.492067 7.491966 8.824265 10.689298 8.995048 43 H 3.226167 6.971166 8.516620 10.593755 9.603824 41 42 43 41 H 0.000000 42 H 6.655258 0.000000 43 H 7.230319 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257199 0.0643492 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7265593151 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6924156145 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000004 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2517. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2661 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2517. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2999 2907. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001342 -0.000000227 -0.000000135 2 9 -0.000000300 -0.000001763 -0.000000038 3 9 -0.000001184 0.000001177 0.000000110 4 8 0.000001115 0.000000654 -0.000000032 5 1 0.000001292 0.000000764 -0.000000117 6 7 0.000000072 0.000002040 0.000000028 7 7 0.000000981 0.000001444 -0.000000034 8 7 0.000000354 0.000001784 -0.000000006 9 7 0.000000112 -0.000000182 -0.000000054 10 7 -0.000001115 -0.000001948 0.000000041 11 6 0.000000824 0.000001592 -0.000000042 12 6 -0.000000189 0.000002152 0.000000091 13 6 0.000000254 0.000001703 0.000000015 14 6 0.000000442 0.000001029 -0.000000033 15 6 -0.000000399 0.000000087 0.000000057 16 6 0.000000030 -0.000000470 -0.000000044 17 6 -0.000000208 -0.000001063 0.000000045 18 6 -0.000001397 -0.000000946 0.000000048 19 6 -0.000001623 -0.000000043 0.000000094 20 6 -0.000000859 0.000000306 0.000000162 21 6 0.000000003 0.000000573 0.000000006 22 6 0.000000411 0.000000128 0.000000006 23 6 0.000001142 -0.000000758 -0.000000103 24 6 0.000000500 -0.000000528 -0.000000063 25 6 0.000000123 -0.000000887 -0.000000016 26 6 0.000000549 -0.000001237 -0.000000061 27 6 0.000000245 -0.000001536 -0.000000084 28 6 -0.000000517 -0.000001406 0.000000024 29 6 -0.000000941 -0.000001065 0.000000050 30 6 -0.000000625 -0.000000767 0.000000037 31 6 -0.000000893 -0.000001675 0.000000082 32 1 0.000001185 0.000001422 -0.000000062 33 1 -0.000000679 0.000002419 0.000000092 34 1 0.000000663 -0.000000594 -0.000000079 35 1 -0.000001614 -0.000001409 0.000000113 36 1 -0.000000414 0.000000915 0.000000044 37 1 0.000001642 -0.000001079 -0.000000137 38 1 0.000001180 -0.000001273 -0.000000134 39 1 0.000000595 -0.000001772 -0.000000089 40 1 -0.000001559 -0.000001009 0.000000117 41 1 -0.000000981 -0.000000528 0.000000079 42 1 -0.000000289 0.000001904 0.000000049 43 1 0.000000732 0.000002077 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002419 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 0.000000228 RMS 0.000000064 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 35 DE= -1.27D-11 DEPred=-3.32D-11 R= 3.84D-01 Trust test= 3.84D-01 RLast= 5.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00141 0.00177 0.00330 0.01031 0.01088 Eigenvalues --- 0.01243 0.01459 0.01488 0.01591 0.01797 Eigenvalues --- 0.01869 0.01881 0.01941 0.02027 0.02094 Eigenvalues --- 0.02100 0.02151 0.02157 0.02176 0.02187 Eigenvalues --- 0.02199 0.02212 0.02222 0.02255 0.02363 Eigenvalues --- 0.02453 0.02474 0.02502 0.02538 0.02630 Eigenvalues --- 0.02826 0.03166 0.04517 0.05022 0.05121 Eigenvalues --- 0.05464 0.05822 0.06324 0.06473 0.06767 Eigenvalues --- 0.07816 0.08245 0.09203 0.10028 0.12172 Eigenvalues --- 0.12910 0.15359 0.15848 0.15961 0.15969 Eigenvalues --- 0.15998 0.16001 0.16007 0.16095 0.16199 Eigenvalues --- 0.16570 0.17677 0.17960 0.20159 0.20871 Eigenvalues --- 0.21985 0.22389 0.22784 0.22954 0.23795 Eigenvalues --- 0.23872 0.24167 0.24392 0.24641 0.24971 Eigenvalues --- 0.24996 0.25096 0.25535 0.25968 0.27785 Eigenvalues --- 0.29047 0.30200 0.30584 0.31512 0.32303 Eigenvalues --- 0.32892 0.33272 0.34436 0.34816 0.35014 Eigenvalues --- 0.35103 0.35148 0.35280 0.35364 0.35403 Eigenvalues --- 0.35435 0.35561 0.35571 0.35728 0.35753 Eigenvalues --- 0.35982 0.36127 0.36393 0.40279 0.40871 Eigenvalues --- 0.42032 0.42556 0.43696 0.45816 0.46541 Eigenvalues --- 0.46712 0.47899 0.48259 0.49040 0.49630 Eigenvalues --- 0.50818 0.51068 0.51827 0.52518 0.53282 Eigenvalues --- 0.55103 0.56541 0.56726 0.58180 0.60287 Eigenvalues --- 0.64415 0.66796 1.28568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.11443475D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57064 0.42936 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 -0.00000 0.00000 2.53807 R4 2.55200 0.00000 -0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 -0.00000 -0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 0.00000 0.00000 2.05248 R20 2.06517 -0.00000 -0.00000 0.00000 0.00000 2.06517 R21 2.97855 -0.00000 -0.00000 -0.00000 -0.00000 2.97854 R22 2.77334 -0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 -0.00000 -0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99717 0.00000 0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 -0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 -0.00000 0.00000 0.00000 2.64568 R39 2.61820 0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 0.00000 0.00000 -0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 0.00000 0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 0.00000 0.00000 2.09533 A7 2.27728 0.00000 0.00000 -0.00000 -0.00000 2.27728 A8 1.94943 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 -0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 0.00000 -0.00000 0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92440 0.00000 -0.00000 0.00000 0.00000 1.92440 A16 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 -0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 -0.00000 0.00000 0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 0.00000 0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11435 -0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 -0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 -0.00000 -0.00000 1.95272 A29 2.07615 0.00000 0.00000 -0.00000 0.00000 2.07615 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09809 0.00000 -0.00000 0.00000 0.00000 2.09809 A32 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 -0.00000 0.00000 0.00000 2.16626 A40 2.11885 -0.00000 0.00000 0.00000 0.00000 2.11886 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 -0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12945 A47 1.92664 0.00000 -0.00000 0.00000 0.00000 1.92664 A48 1.94661 -0.00000 -0.00000 -0.00000 -0.00000 1.94661 A49 1.99233 0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24897 0.00000 0.00000 0.00000 0.00000 2.24897 A55 1.99704 -0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20791 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07706 0.00000 -0.00000 -0.00000 -0.00000 2.07706 A61 2.10750 -0.00000 0.00000 -0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 -0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 0.00000 -0.00000 2.07312 A64 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 0.00000 0.00000 2.09549 A67 2.09703 -0.00000 -0.00000 -0.00000 -0.00000 2.09703 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 -0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 -0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 -0.00000 0.00000 0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00666 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13244 0.00000 0.00000 -0.00000 0.00000 3.13244 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84934 -0.00000 0.00000 -0.00000 -0.00000 -0.84934 D6 1.68032 -0.00000 0.00000 -0.00000 -0.00000 1.68032 D7 2.90251 0.00000 0.00000 -0.00000 -0.00000 2.90251 D8 -0.00796 0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 -0.00000 0.00000 -0.00074 D13 3.11802 0.00000 -0.00000 0.00000 0.00000 3.11802 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 0.00000 0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 -0.00000 -0.00000 -3.11981 D19 0.01966 -0.00000 0.00000 -0.00000 -0.00000 0.01966 D20 -0.84166 -0.00000 -0.00000 0.00001 0.00000 -0.84165 D21 -2.99531 -0.00000 -0.00000 0.00001 0.00000 -2.99531 D22 1.21493 -0.00000 -0.00000 0.00001 0.00000 1.21494 D23 2.27163 -0.00000 -0.00000 0.00001 0.00000 2.27163 D24 0.11797 -0.00000 -0.00000 0.00001 0.00000 0.11797 D25 -1.95497 -0.00000 -0.00000 0.00001 0.00000 -1.95497 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 0.00000 -0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 0.00000 -0.00000 -0.00000 1.17677 D31 -1.31006 -0.00000 0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61581 -0.00000 -0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 -0.00000 0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 -0.00000 -0.00000 0.80093 D35 -0.50483 -0.00000 -0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89807 -0.00000 0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 -0.00000 -0.00000 2.89828 D38 1.59253 -0.00000 -0.00000 -0.00000 -0.00000 1.59253 D39 -0.03306 -0.00000 -0.00000 0.00000 -0.00000 -0.03306 D40 -2.58384 -0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44363 0.00000 -0.00000 0.00000 0.00000 2.44363 D42 -0.10715 0.00000 -0.00000 0.00000 -0.00000 -0.10715 D43 0.08073 -0.00000 0.00000 -0.00000 0.00000 0.08073 D44 2.67714 -0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39861 -0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 0.00000 0.00000 0.19780 D47 -2.87880 0.00000 -0.00000 -0.00001 -0.00001 -2.87881 D48 0.27920 0.00000 -0.00000 -0.00001 -0.00001 0.27919 D49 -0.25760 -0.00000 -0.00000 -0.00001 -0.00001 -0.25761 D50 2.90040 -0.00000 -0.00000 -0.00000 -0.00001 2.90039 D51 2.30480 0.00000 -0.00000 -0.00001 -0.00001 2.30480 D52 -0.82038 -0.00000 -0.00000 -0.00001 -0.00001 -0.82039 D53 0.02713 0.00000 0.00000 0.00001 0.00001 0.02714 D54 3.06911 -0.00000 0.00000 0.00001 0.00001 3.06912 D55 -2.54457 0.00000 0.00000 0.00001 0.00001 -2.54456 D56 0.49742 -0.00000 0.00000 0.00001 0.00001 0.49743 D57 1.18261 -0.00000 0.00000 0.00001 0.00001 1.18262 D58 -2.05859 -0.00000 0.00000 0.00001 0.00001 -2.05858 D59 -0.23421 -0.00000 -0.00000 0.00000 0.00000 -0.23420 D60 -2.57214 -0.00000 -0.00000 0.00000 0.00000 -2.57214 D61 2.28111 -0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05682 -0.00000 -0.00000 -0.00000 -0.00000 -0.05683 D63 3.12940 -0.00000 0.00000 0.00000 0.00000 3.12940 D64 -0.20668 -0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84725 -0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46482 0.00000 0.00000 0.00000 0.00001 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 0.00000 -0.00000 -0.00000 -0.00000 2.70798 D73 2.79024 -0.00000 -0.00000 -0.00001 -0.00001 2.79024 D74 -0.24871 -0.00000 -0.00000 -0.00000 -0.00000 -0.24872 D75 -0.05472 -0.00000 -0.00001 -0.00000 -0.00001 -0.05473 D76 3.07020 -0.00000 -0.00001 -0.00000 -0.00001 3.07019 D77 1.28108 -0.00000 -0.00001 -0.00000 -0.00001 1.28107 D78 -1.87718 -0.00000 -0.00001 -0.00000 -0.00001 -1.87719 D79 -2.67216 -0.00000 -0.00001 -0.00000 -0.00001 -2.67217 D80 0.45276 -0.00000 -0.00001 -0.00000 -0.00001 0.45275 D81 0.00751 0.00000 0.00000 -0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95248 -0.00000 -0.00001 -0.00000 -0.00001 -2.95249 D86 0.18968 -0.00000 -0.00001 -0.00000 -0.00001 0.18967 D87 0.19966 -0.00000 -0.00001 -0.00000 -0.00001 0.19965 D88 -2.94136 -0.00000 -0.00001 -0.00000 -0.00001 -2.94137 D89 -3.13206 -0.00000 -0.00000 -0.00000 -0.00000 -3.13206 D90 0.02180 -0.00000 -0.00000 -0.00000 -0.00000 0.02180 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12036 -0.00000 -0.00000 -0.00000 -0.00000 -3.12036 D93 3.13405 0.00000 0.00000 0.00000 0.00000 3.13405 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D105 0.00335 0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 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 0.000013 0.000004 NO Predicted change in Energy=-1.178124D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721857 5.243740 7.310639 2 9 0 -1.084179 8.017517 3.886686 3 9 0 3.938008 9.708397 4.055846 4 8 0 3.114081 5.633786 4.849445 5 1 0 3.284103 5.418556 3.910697 6 7 0 5.213032 7.482189 0.928319 7 7 0 4.354716 6.046538 2.436305 8 7 0 4.959635 7.083847 3.063264 9 7 0 2.065444 7.505610 8.473202 10 7 0 -0.534456 9.408741 15.376954 11 6 0 4.530744 6.334521 1.159203 12 6 0 5.460315 7.926951 2.149600 13 6 0 4.959980 7.156818 4.514373 14 6 0 3.561068 6.918528 5.052940 15 6 0 2.448763 8.030810 4.953237 16 6 0 1.090573 7.559660 4.614045 17 6 0 0.150197 8.435744 4.211168 18 6 0 0.392224 9.854552 4.357374 19 6 0 1.681736 10.263502 4.334167 20 6 0 2.691188 9.395240 4.469501 21 6 0 3.116231 7.540160 6.305738 22 6 0 2.335010 6.873579 7.367700 23 6 0 1.062641 5.467359 8.877216 24 6 0 1.343740 6.721192 9.345027 25 6 0 0.941890 7.282060 10.649754 26 6 0 0.408262 6.470587 11.658910 27 6 0 0.024790 7.012428 12.875030 28 6 0 0.177348 8.385451 13.100735 29 6 0 0.715989 9.205970 12.103626 30 6 0 1.093861 8.652895 10.890200 31 6 0 -0.216236 8.951387 14.359605 32 1 0 4.154019 5.693309 0.375727 33 1 0 5.983974 8.833244 2.413890 34 1 0 0.855404 6.507597 4.707241 35 1 0 -0.445322 10.491083 4.637870 36 1 0 3.761078 8.313004 6.711186 37 1 0 0.503707 4.675689 9.354139 38 1 0 0.298490 5.402882 11.505267 39 1 0 -0.386096 6.376936 13.651058 40 1 0 0.834784 10.268849 12.280651 41 1 0 1.511383 9.282098 10.113446 42 1 0 5.357499 8.124320 4.806918 43 1 0 5.603523 6.368674 4.913100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224092 0.000000 3 F 5.952996 5.301891 0.000000 4 O 2.854452 4.922852 4.232152 0.000000 5 H 3.745768 5.083017 4.341819 0.977998 0.000000 6 N 7.611371 6.978063 4.045135 4.816370 4.107789 7 N 5.597817 5.964053 4.025638 2.744592 1.927279 8 N 5.648840 6.170693 2.986168 2.949439 2.509730 9 N 2.566254 5.587334 5.279375 4.211292 5.163078 10 N 9.354337 11.587233 12.176215 11.763951 12.727058 11 C 6.849804 6.465214 4.486080 4.014455 3.156553 12 C 6.914623 6.771711 3.020719 4.248833 3.758910 13 C 4.686620 6.137316 2.786616 2.416452 2.488884 14 C 3.359288 4.913883 2.986577 1.375416 1.905609 15 C 3.722029 3.690445 2.416083 2.489808 2.934033 16 C 3.610211 2.338424 3.610615 2.803390 3.144933 17 C 4.718658 1.343088 3.998910 4.128315 4.360628 18 C 5.634650 2.403332 3.561582 5.046336 5.314184 19 C 5.836010 3.590957 2.340164 4.873541 5.120587 20 C 5.123145 4.060934 1.350458 3.804173 4.059288 21 C 2.868388 4.870640 3.230879 2.398969 3.203998 22 C 1.742294 5.011677 4.644800 2.913013 3.868945 23 C 1.714274 6.001461 7.035605 4.523168 5.440918 24 C 2.542552 6.112997 6.605229 4.952455 5.915557 25 C 3.989083 7.098235 7.638288 6.409274 7.373838 26 C 4.705119 8.063985 8.986050 7.374992 8.331389 27 C 6.080357 9.112099 10.017960 8.709442 9.670719 28 C 6.766171 9.307284 9.884471 9.180405 10.144515 29 C 6.299504 8.495359 8.683351 8.434126 9.384231 30 C 4.982968 7.361846 7.477409 7.048903 7.998223 31 C 8.196998 10.550236 11.135450 10.608517 11.572076 32 H 7.362780 6.720676 5.450767 4.593383 3.650789 33 H 7.418108 7.265901 2.765482 4.940116 4.603241 34 H 3.020887 2.591361 4.491312 2.425982 2.778322 35 H 6.274948 2.662883 4.490537 6.025567 6.337817 36 H 3.733383 5.616193 3.004871 3.326093 4.055622 37 H 2.445908 6.601685 8.074309 5.293795 6.157395 38 H 4.432404 8.172569 9.342239 7.230549 8.160370 39 H 6.777058 9.925815 11.039230 9.501153 10.452918 40 H 7.123176 8.899976 8.808605 9.049963 9.979010 41 H 4.920199 6.863574 6.539476 6.602161 7.519547 42 H 5.271077 6.507952 2.255740 3.352237 3.524676 43 H 4.699043 6.964020 3.829174 2.596427 2.699490 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175153 6.619198 6.149931 0.000000 10 N 15.668704 14.236179 13.682731 7.618607 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402971 12 C 1.323061 2.200113 1.340256 7.189619 14.597804 13 C 3.609666 2.432577 1.452942 4.916536 12.379647 14 C 4.478749 2.870020 2.437648 3.778856 11.382432 15 C 4.913464 3.728931 3.282257 3.579515 10.929418 16 C 5.530393 4.205558 4.195351 3.980752 11.040834 17 C 6.108900 5.151351 5.126013 4.764269 11.228992 18 C 6.373909 5.821753 5.496615 5.025657 11.067458 19 C 5.639641 5.341299 4.740255 4.988468 11.295365 20 C 4.749677 4.256173 3.530707 4.471228 11.374423 21 C 5.772051 4.328655 3.757658 2.408993 9.955203 22 C 7.079480 5.392760 5.045893 1.301639 8.877445 23 C 9.190770 7.256620 7.183428 2.307229 7.767355 24 C 9.294703 7.566476 7.257187 1.377042 6.865470 25 C 10.620217 8.979679 8.586989 2.459619 5.389693 26 C 11.800625 10.040456 9.745574 3.737146 4.831699 27 C 13.033128 11.342318 10.983103 4.876842 3.509230 28 C 13.203852 11.689781 11.194430 5.074750 2.595180 29 C 12.168907 10.801825 10.209803 4.229921 3.509901 30 C 10.843302 9.428393 8.869444 2.846422 4.832565 31 C 14.561419 13.095679 12.565216 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556616 16.150017 33 H 2.150959 3.228113 2.128696 7.337080 14.521093 34 H 5.849701 4.197011 4.458636 4.079545 11.144107 35 H 7.404808 6.902262 6.580441 5.470536 10.793857 36 H 6.019965 4.874821 4.031712 2.575221 9.733848 37 H 10.052295 8.035292 8.076486 3.350153 7.730062 38 H 11.846860 9.955568 9.788735 4.091090 5.632998 39 H 13.944171 12.180112 11.881833 5.839019 3.491786 40 H 12.482387 11.275148 10.588619 4.862786 3.493093 41 H 10.065209 8.802947 8.150326 2.480583 5.648541 42 H 3.934048 3.307953 2.069108 4.966092 12.169246 43 H 4.155825 2.792454 2.085175 5.146354 12.506360 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536846 0.000000 14 C 4.054938 3.612954 1.517824 0.000000 15 C 4.648304 4.115897 2.694934 1.576177 0.000000 16 C 5.027095 5.030213 3.891597 2.589793 1.477063 17 C 5.737493 5.718941 4.986141 3.826822 2.449091 18 C 6.304464 5.854525 5.307242 4.375571 2.812551 19 C 5.799494 4.950703 4.520049 3.903508 2.440593 20 C 4.869296 3.899471 3.187469 2.689087 1.467801 21 C 5.471858 4.787255 2.599105 1.467586 1.586036 22 C 6.607364 6.172980 3.887437 2.619800 2.679880 23 C 8.505730 8.405352 6.089165 4.793029 4.887764 24 C 8.792850 8.377005 6.049974 4.835028 4.714233 25 C 10.190596 9.648039 7.335096 6.190039 5.939832 26 C 11.280834 10.866058 8.499027 7.333463 7.180808 27 C 12.570751 12.058861 9.709662 8.584822 8.346709 28 C 12.874725 12.167469 9.904985 8.852595 8.465626 29 C 11.940601 11.100772 8.933490 7.939713 7.450609 30 C 10.577302 9.797500 7.605018 6.570293 6.121298 31 C 14.269983 13.503959 11.266866 10.247661 9.819850 32 H 1.080236 3.137226 4.463163 4.871249 5.415293 33 H 3.151148 1.079554 2.875934 4.062166 4.426047 34 H 5.111424 5.455391 4.160076 2.758440 2.217991 35 H 7.357946 6.902377 6.352154 5.383920 3.811579 36 H 5.944013 4.883083 2.756831 2.175856 2.211829 37 H 9.280395 9.329740 7.031195 5.733943 5.865835 38 H 11.216995 10.979247 8.583612 7.387431 7.379620 39 H 13.424737 12.994868 10.614507 9.476343 9.296442 40 H 12.362268 11.380607 9.328293 8.420041 7.829735 41 H 9.898647 8.991848 6.910807 5.949487 5.391861 42 H 4.146411 2.666620 1.086123 2.177527 2.913914 43 H 3.904326 3.175793 1.092841 2.119792 3.566065 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781828 2.387768 1.353004 0.000000 20 C 2.439716 2.728370 2.347079 1.338353 0.000000 21 C 2.639223 3.739874 4.070964 3.655334 2.644570 22 C 3.098701 4.144571 4.660759 4.595723 3.858133 23 C 4.749014 5.604987 6.334500 6.635176 6.124407 24 C 4.811373 5.542629 5.966574 6.145805 5.721616 25 C 6.043918 6.588866 6.820109 7.023034 6.761737 26 C 7.161128 7.706965 8.047602 8.346245 8.090300 27 C 8.347408 8.780892 8.986831 9.287696 9.134571 28 C 8.575535 8.889751 8.868528 9.090818 9.046395 29 C 7.677530 7.950111 7.780096 7.900350 7.887781 30 C 6.370658 6.748861 6.679378 6.776520 6.657920 31 C 9.930790 10.168133 10.061339 10.287534 10.318152 32 H 5.552595 6.185640 6.878994 6.532081 5.709917 33 H 5.514352 6.117284 6.007318 4.923652 3.922220 34 H 1.082048 2.112146 3.396918 3.863785 3.430030 35 H 3.309499 2.182003 1.088730 2.160649 3.326697 36 H 3.478092 4.393588 4.389303 3.711917 2.709437 37 H 5.579444 6.380685 7.197271 7.603389 7.135749 38 H 7.264161 7.900895 8.421314 8.772895 8.435990 39 H 9.232930 9.676665 9.953500 10.304649 10.143018 40 H 8.135231 8.303342 7.946435 7.991494 8.076106 41 H 5.778173 6.116047 5.891739 5.864490 5.767049 42 H 4.308445 5.250514 5.277286 4.279116 2.972928 43 H 4.677030 5.874033 6.294269 5.557451 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093729 4.721149 3.028613 2.508382 1.400587 27 C 7.279499 5.973867 4.409862 3.779599 2.421906 28 C 7.451412 6.309434 5.209329 4.270313 2.794513 29 C 6.492426 5.521800 4.950464 3.765376 2.422025 30 C 5.132782 4.136958 3.768384 2.486257 1.400036 31 C 8.829591 7.727411 6.620465 5.705549 4.229764 32 H 6.297054 7.320486 9.048922 9.455292 10.881063 33 H 5.004247 6.457201 8.793366 8.604254 9.780503 34 H 2.955118 3.066141 4.302759 4.668314 5.993391 35 H 4.916747 5.316818 6.744169 6.290480 6.954490 36 H 1.085129 2.129936 4.480062 3.913376 4.952069 37 H 4.931858 3.482863 1.080094 2.211294 2.943432 38 H 6.288301 4.840437 2.737652 2.738089 2.162678 39 H 8.220287 6.865251 5.071068 4.653252 3.404501 40 H 6.953441 6.157567 5.889787 4.632796 3.404733 41 H 4.484253 3.744121 4.035079 2.678957 2.147580 42 H 2.758801 4.154202 6.486338 6.218799 7.371956 43 H 3.081954 4.118637 6.094769 6.157273 7.448107 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914070 13.229633 13.601006 12.716227 11.343626 33 H 11.051747 12.176317 12.170706 11.035468 9.787418 34 H 6.966133 8.225421 8.627679 7.874463 6.548904 35 H 8.135601 8.953930 8.743082 7.664051 6.696241 36 H 6.254267 7.324229 7.326303 6.256865 4.969279 37 H 2.922796 4.252809 5.282596 5.303601 4.304176 38 H 1.084274 2.131150 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612757 9.734913 9.782104 8.715247 7.447437 43 H 8.515109 9.743152 10.027370 9.145595 7.828183 31 32 33 34 35 31 C 0.000000 32 H 15.008765 0.000000 33 H 13.459445 4.166778 0.000000 34 H 10.014422 5.505083 6.080322 0.000000 35 H 9.845571 7.895469 7.002168 4.191046 0.000000 36 H 8.644355 6.866967 4.866073 3.964623 5.170732 37 H 6.622280 9.745369 9.771675 5.007319 7.547362 38 H 4.583020 11.782025 11.258120 6.909683 8.579289 39 H 2.675573 14.046865 13.148581 9.030519 9.907941 40 H 2.676266 13.178775 11.221768 8.456003 7.752430 41 H 4.596075 10.709159 8.915643 6.111891 5.939047 42 H 11.090735 5.195539 2.573252 4.784620 6.269201 43 H 11.391947 4.810918 3.530566 4.754610 7.325199 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591021 2.279973 0.000000 39 H 8.313197 4.706326 2.453947 0.000000 40 H 6.588435 6.321196 4.956458 4.302970 0.000000 41 H 4.192332 4.776082 4.296114 4.955309 2.475529 42 H 2.492067 7.491967 8.824267 10.689296 8.995035 43 H 3.226165 6.971166 8.516620 10.593749 9.603804 41 42 43 41 H 0.000000 42 H 6.655246 0.000000 43 H 7.230301 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257195 0.0643492 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7261658921 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6920222018 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000003 -0.000003 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2817. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1217 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2817. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2928 1784. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001359 -0.000000280 -0.000000098 2 9 -0.000000182 -0.000001732 -0.000000022 3 9 -0.000001157 0.000001166 0.000000180 4 8 0.000001130 0.000000683 -0.000000107 5 1 0.000001299 0.000000774 -0.000000055 6 7 0.000000060 0.000002084 0.000000020 7 7 0.000001049 0.000001436 -0.000000061 8 7 0.000000354 0.000001784 0.000000026 9 7 -0.000000002 -0.000000095 0.000000018 10 7 -0.000001141 -0.000001953 -0.000000020 11 6 0.000000737 0.000001597 -0.000000027 12 6 -0.000000179 0.000002126 0.000000056 13 6 0.000000343 0.000001736 -0.000000026 14 6 0.000000429 0.000000719 0.000000019 15 6 -0.000000234 0.000000431 -0.000000064 16 6 0.000000088 -0.000000554 0.000000061 17 6 -0.000000574 -0.000000984 0.000000038 18 6 -0.000001246 -0.000001031 0.000000096 19 6 -0.000001384 -0.000000056 0.000000083 20 6 -0.000001169 0.000000293 0.000000071 21 6 0.000000069 0.000000578 -0.000000057 22 6 0.000000418 0.000000039 -0.000000009 23 6 0.000001203 -0.000000713 -0.000000105 24 6 0.000000476 -0.000000603 -0.000000036 25 6 0.000000143 -0.000000881 -0.000000021 26 6 0.000000623 -0.000001235 -0.000000100 27 6 0.000000262 -0.000001666 -0.000000078 28 6 -0.000000511 -0.000001457 -0.000000075 29 6 -0.000000938 -0.000000971 -0.000000084 30 6 -0.000000657 -0.000000805 0.000000018 31 6 -0.000000934 -0.000001590 0.000000319 32 1 0.000001149 0.000001444 -0.000000063 33 1 -0.000000682 0.000002413 0.000000105 34 1 0.000000641 -0.000000660 -0.000000029 35 1 -0.000001687 -0.000001382 0.000000029 36 1 -0.000000428 0.000000933 0.000000053 37 1 0.000001657 -0.000001050 -0.000000156 38 1 0.000001226 -0.000001262 -0.000000101 39 1 0.000000628 -0.000001775 -0.000000059 40 1 -0.000001624 -0.000000984 0.000000112 41 1 -0.000001031 -0.000000520 0.000000085 42 1 -0.000000295 0.000001926 0.000000062 43 1 0.000000709 0.000002077 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002413 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 0.000000317 RMS 0.000000053 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 36 DE= 1.36D-12 DEPred=-1.18D-11 R=-1.16D-01 Trust test=-1.16D-01 RLast= 4.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00165 0.00266 0.00371 0.00973 0.01081 Eigenvalues --- 0.01211 0.01405 0.01484 0.01592 0.01798 Eigenvalues --- 0.01872 0.01882 0.01929 0.02012 0.02091 Eigenvalues --- 0.02100 0.02122 0.02152 0.02158 0.02186 Eigenvalues --- 0.02198 0.02212 0.02223 0.02246 0.02357 Eigenvalues --- 0.02457 0.02485 0.02499 0.02539 0.02631 Eigenvalues --- 0.02824 0.03176 0.04270 0.04564 0.05172 Eigenvalues --- 0.05496 0.05780 0.06327 0.06440 0.06620 Eigenvalues --- 0.07655 0.08273 0.09140 0.09981 0.12206 Eigenvalues --- 0.12953 0.15209 0.15850 0.15958 0.15959 Eigenvalues --- 0.15977 0.16000 0.16002 0.16010 0.16148 Eigenvalues --- 0.16534 0.17582 0.17974 0.20242 0.20876 Eigenvalues --- 0.21996 0.22262 0.22864 0.22956 0.23824 Eigenvalues --- 0.23864 0.24198 0.24391 0.24407 0.24969 Eigenvalues --- 0.24999 0.25097 0.25541 0.25962 0.27607 Eigenvalues --- 0.28942 0.29933 0.30387 0.31469 0.32427 Eigenvalues --- 0.32988 0.33296 0.34341 0.34793 0.35012 Eigenvalues --- 0.35077 0.35131 0.35276 0.35377 0.35409 Eigenvalues --- 0.35440 0.35535 0.35650 0.35727 0.35758 Eigenvalues --- 0.35986 0.36140 0.36533 0.40128 0.40757 Eigenvalues --- 0.42010 0.42560 0.44145 0.45827 0.46331 Eigenvalues --- 0.46666 0.47847 0.48285 0.48743 0.49716 Eigenvalues --- 0.50446 0.51088 0.51649 0.52482 0.53401 Eigenvalues --- 0.55161 0.56541 0.56763 0.58073 0.60287 Eigenvalues --- 0.64413 0.67138 1.28515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.81825523D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64964513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97854 -0.00000 0.00000 0.00001 0.00001 2.97855 R22 2.77334 0.00000 0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 -0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 -0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27728 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 -0.00000 0.00000 -0.00000 -0.00000 1.94943 A9 2.00039 -0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92440 -0.00000 0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 0.00000 0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 0.00000 -0.00001 -0.00001 2.02453 A27 2.16552 -0.00000 0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07615 -0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08389 A37 2.04220 0.00000 0.00000 0.00001 0.00001 2.04221 A38 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 0.00000 -0.00000 -0.00000 2.16625 A40 2.11886 -0.00000 0.00000 -0.00001 -0.00001 2.11885 A41 2.05895 -0.00000 0.00000 -0.00000 -0.00000 2.05894 A42 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11174 A43 2.10810 0.00000 0.00000 0.00001 0.00001 2.10811 A44 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 -0.00000 0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 0.00000 0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A48 1.94661 0.00000 0.00000 0.00000 0.00000 1.94661 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24897 -0.00000 0.00000 -0.00000 -0.00000 2.24897 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 0.00000 -0.00000 -0.00000 2.20791 A58 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A61 2.10750 0.00000 0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09703 -0.00000 0.00000 0.00000 0.00000 2.09703 A68 2.09245 0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00666 D2 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 -0.00000 -0.00000 3.12291 D5 -0.84934 0.00000 0.00000 0.00001 0.00001 -0.84933 D6 1.68032 -0.00000 0.00000 0.00000 0.00000 1.68032 D7 2.90251 -0.00000 0.00000 0.00000 0.00000 2.90251 D8 -0.00796 0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 -0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11802 -0.00000 0.00000 -0.00001 -0.00001 3.11801 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13526 D18 -3.11981 0.00000 0.00000 0.00001 0.00001 -3.11981 D19 0.01966 0.00000 0.00000 0.00001 0.00001 0.01967 D20 -0.84165 -0.00000 0.00000 -0.00002 -0.00002 -0.84167 D21 -2.99531 0.00000 0.00000 -0.00002 -0.00002 -2.99533 D22 1.21494 -0.00000 0.00000 -0.00002 -0.00002 1.21491 D23 2.27163 -0.00000 0.00000 -0.00003 -0.00003 2.27160 D24 0.11797 -0.00000 0.00000 -0.00003 -0.00003 0.11795 D25 -1.95497 -0.00000 0.00000 -0.00003 -0.00003 -1.95500 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17677 0.00000 0.00000 0.00000 0.00000 1.17678 D31 -1.31006 0.00000 0.00000 0.00001 0.00001 -1.31005 D32 -2.61582 0.00000 0.00000 0.00001 0.00001 -2.61581 D33 -2.99542 -0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 0.00001 0.00001 0.80094 D35 -0.50483 0.00000 0.00000 0.00001 0.00001 -0.50482 D36 -0.89807 -0.00000 0.00000 0.00000 0.00000 -0.89806 D37 2.89828 0.00000 0.00000 0.00001 0.00001 2.89829 D38 1.59253 0.00000 0.00000 0.00001 0.00001 1.59254 D39 -0.03306 -0.00000 0.00000 -0.00000 -0.00000 -0.03306 D40 -2.58384 -0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44363 -0.00000 0.00000 -0.00001 -0.00001 2.44362 D42 -0.10715 -0.00000 0.00000 -0.00000 -0.00000 -0.10715 D43 0.08073 0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 -0.00000 -0.00000 -2.39861 D46 0.19780 -0.00000 0.00000 -0.00000 -0.00000 0.19780 D47 -2.87881 0.00000 0.00000 0.00003 0.00003 -2.87878 D48 0.27919 0.00000 0.00000 0.00003 0.00003 0.27922 D49 -0.25761 0.00000 0.00000 0.00002 0.00002 -0.25758 D50 2.90039 0.00000 0.00000 0.00002 0.00002 2.90041 D51 2.30480 0.00000 0.00000 0.00004 0.00004 2.30483 D52 -0.82039 0.00000 0.00000 0.00003 0.00003 -0.82036 D53 0.02714 -0.00000 0.00000 -0.00005 -0.00005 0.02709 D54 3.06912 -0.00000 0.00000 -0.00003 -0.00003 3.06909 D55 -2.54456 -0.00000 0.00000 -0.00004 -0.00004 -2.54459 D56 0.49743 -0.00000 0.00000 -0.00002 -0.00002 0.49740 D57 1.18262 -0.00000 0.00000 -0.00005 -0.00005 1.18257 D58 -2.05858 -0.00000 0.00000 -0.00004 -0.00004 -2.05862 D59 -0.23420 0.00000 0.00000 -0.00001 -0.00001 -0.23422 D60 -2.57214 0.00000 0.00000 -0.00001 -0.00001 -2.57215 D61 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 0.00000 0.00000 0.00001 0.00001 -0.05682 D63 3.12940 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 0.00000 0.00000 -0.00001 -0.00001 -0.20669 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 0.00000 -0.00000 -0.00000 2.91832 D67 -2.84724 0.00000 0.00000 -0.00001 -0.00001 -2.84725 D68 0.46482 -0.00000 0.00000 -0.00002 -0.00002 0.46481 D69 0.48524 -0.00000 0.00000 -0.00001 -0.00001 0.48524 D70 -2.48588 -0.00000 0.00000 -0.00001 -0.00001 -2.48589 D71 -0.25182 0.00000 0.00000 0.00001 0.00001 -0.25182 D72 2.70798 0.00000 0.00000 0.00001 0.00001 2.70799 D73 2.79024 0.00000 0.00000 0.00002 0.00002 2.79026 D74 -0.24872 0.00000 0.00000 0.00001 0.00001 -0.24871 D75 -0.05473 0.00000 0.00000 0.00001 0.00001 -0.05472 D76 3.07019 0.00000 0.00000 0.00002 0.00002 3.07020 D77 1.28107 0.00000 0.00000 0.00002 0.00002 1.28109 D78 -1.87719 0.00000 0.00000 0.00002 0.00002 -1.87717 D79 -2.67217 0.00000 0.00000 0.00001 0.00001 -2.67216 D80 0.45275 0.00000 0.00000 0.00001 0.00001 0.45276 D81 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 0.00000 -0.00000 -0.00000 3.13898 D83 -3.12191 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 -0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95249 0.00000 0.00000 0.00001 0.00001 -2.95248 D86 0.18967 0.00000 0.00000 0.00001 0.00001 0.18968 D87 0.19965 0.00000 0.00000 0.00001 0.00001 0.19966 D88 -2.94137 0.00000 0.00000 0.00001 0.00001 -2.94136 D89 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13206 D90 0.02180 0.00000 0.00000 0.00000 0.00000 0.02180 D91 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12036 0.00000 0.00000 0.00000 0.00000 -3.12036 D93 3.13405 -0.00000 0.00000 -0.00000 -0.00000 3.13405 D94 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D102 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D105 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 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 0.000028 0.000004 NO Predicted change in Energy=-2.480743D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721881 5.243727 7.310653 2 9 0 -1.084153 8.017524 3.886667 3 9 0 3.938046 9.708398 4.055915 4 8 0 3.114080 5.633781 4.849447 5 1 0 3.284099 5.418553 3.910698 6 7 0 5.212968 7.482216 0.928312 7 7 0 4.354703 6.046536 2.436299 8 7 0 4.959621 7.083845 3.063258 9 7 0 2.065455 7.505602 8.473209 10 7 0 -0.534492 9.408751 15.376939 11 6 0 4.530701 6.334536 1.159197 12 6 0 5.460270 7.926967 2.149594 13 6 0 4.959986 7.156801 4.514367 14 6 0 3.561078 6.918518 5.052947 15 6 0 2.448776 8.030812 4.953254 16 6 0 1.090587 7.559667 4.614061 17 6 0 0.150221 8.435751 4.211157 18 6 0 0.392252 9.854557 4.357343 19 6 0 1.681767 10.263510 4.334157 20 6 0 2.691210 9.395240 4.469523 21 6 0 3.116250 7.540147 6.305748 22 6 0 2.335028 6.873568 7.367710 23 6 0 1.062660 5.467349 8.877228 24 6 0 1.343752 6.721185 9.345034 25 6 0 0.941894 7.282056 10.649757 26 6 0 0.408276 6.470583 11.658919 27 6 0 0.024794 7.012427 12.875034 28 6 0 0.177332 8.385454 13.100729 29 6 0 0.715963 9.205974 12.103615 30 6 0 1.093845 8.652896 10.890193 31 6 0 -0.216263 8.951394 14.359594 32 1 0 4.153969 5.693329 0.375721 33 1 0 5.983921 8.833265 2.413884 34 1 0 0.855409 6.507607 4.707273 35 1 0 -0.445298 10.491097 4.637804 36 1 0 3.761104 8.312987 6.711195 37 1 0 0.503727 4.675679 9.354151 38 1 0 0.298519 5.402875 11.505283 39 1 0 -0.386083 6.376935 13.651066 40 1 0 0.834742 10.268856 12.280632 41 1 0 1.511359 9.282098 10.113435 42 1 0 5.357517 8.124296 4.806918 43 1 0 5.603526 6.368647 4.913078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224123 0.000000 3 F 5.952982 5.301903 0.000000 4 O 2.854452 4.922837 4.232153 0.000000 5 H 3.745769 5.082997 4.341833 0.977998 0.000000 6 N 7.611360 6.977976 4.045147 4.816362 4.107782 7 N 5.597819 5.964018 4.025667 2.744594 1.927280 8 N 5.648837 6.170653 2.986179 2.949437 2.509726 9 N 2.566254 5.587348 5.279336 4.211292 5.163078 10 N 9.354337 11.587234 12.176164 11.763952 12.727058 11 C 6.849799 6.465147 4.486108 4.014451 3.156549 12 C 6.914612 6.771639 3.020716 4.248825 3.758902 13 C 4.686618 6.137301 2.786609 2.416451 2.488879 14 C 3.359286 4.913877 2.986572 1.375415 1.905609 15 C 3.722035 3.690443 2.416079 2.489811 2.934039 16 C 3.610224 2.338424 3.610623 2.803385 3.144930 17 C 4.718687 1.343088 3.998918 4.128305 4.360614 18 C 5.634688 2.403330 3.561583 5.046331 5.314170 19 C 5.836040 3.590962 2.340163 4.873544 5.120586 20 C 5.123151 4.060934 1.350459 3.804173 4.059291 21 C 2.868387 4.870649 3.230853 2.398968 3.203998 22 C 1.742294 5.011696 4.644773 2.913013 3.868946 23 C 1.714274 6.001490 7.035581 4.523167 5.440918 24 C 2.542552 6.113017 6.605194 4.952455 5.915556 25 C 3.989083 7.098250 7.638247 6.409274 7.373838 26 C 4.705119 8.064010 8.986011 7.374992 8.331389 27 C 6.080357 9.112119 10.017917 8.709443 9.670720 28 C 6.766170 9.307290 9.884423 9.180405 10.144515 29 C 6.299504 8.495355 8.683301 8.434125 9.384229 30 C 4.982968 7.361844 7.477361 7.048902 7.998221 31 C 8.196998 10.550239 11.135400 10.608517 11.572075 32 H 7.362777 6.720606 5.450801 4.593380 3.650786 33 H 7.418093 7.265823 2.765453 4.940106 4.603232 34 H 3.020887 2.591359 4.491323 2.425980 2.778328 35 H 6.275005 2.662875 4.490536 6.025569 6.337807 36 H 3.733381 5.616205 3.004828 3.326092 4.055622 37 H 2.445907 6.601717 8.074288 5.293795 6.157395 38 H 4.432405 8.172606 9.342204 7.230550 8.160371 39 H 6.777058 9.925841 11.039188 9.501154 10.452919 40 H 7.123176 8.899961 8.808551 9.049962 9.979007 41 H 4.920198 6.863561 6.539426 6.602159 7.519544 42 H 5.271073 6.507947 2.255723 3.352235 3.524673 43 H 4.699040 6.964005 3.829164 2.596424 2.699478 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175136 6.619200 6.149930 0.000000 10 N 15.668684 14.236182 13.682734 7.618608 0.000000 11 C 1.354978 1.320950 2.090666 7.806639 15.402960 12 C 1.323061 2.200113 1.340256 7.189605 14.597791 13 C 3.609666 2.432576 1.452942 4.916543 12.379662 14 C 4.478740 2.870024 2.437646 3.778855 11.382432 15 C 4.913438 3.728937 3.282252 3.579506 10.929401 16 C 5.530350 4.205552 4.195333 3.980743 11.040812 17 C 6.108822 5.151324 5.125978 4.764283 11.228992 18 C 6.373817 5.821722 5.496577 5.025689 11.067480 19 C 5.639570 5.341285 4.740230 4.988489 11.295374 20 C 4.749642 4.256175 3.530696 4.471219 11.374403 21 C 5.772036 4.328657 3.757654 2.408994 9.955205 22 C 7.079466 5.392762 5.045891 1.301639 8.877446 23 C 9.190757 7.256622 7.183426 2.307229 7.767354 24 C 9.294687 7.566479 7.257186 1.377042 6.865471 25 C 10.620199 8.979681 8.586989 2.459619 5.389693 26 C 11.800609 10.040459 9.745574 3.737145 4.831700 27 C 13.033112 11.342321 10.983103 4.876841 3.509230 28 C 13.203833 11.689783 11.194431 5.074750 2.595180 29 C 12.168886 10.801827 10.209804 4.229922 3.509902 30 C 10.843281 9.428395 8.869445 2.846423 4.832565 31 C 14.561400 13.095682 12.565218 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556608 16.150002 33 H 2.150959 3.228113 2.128696 7.337062 14.521077 34 H 5.849678 4.197019 4.458631 4.079520 11.144068 35 H 7.404706 6.902229 6.580404 5.470594 10.793909 36 H 6.019952 4.874823 4.031709 2.575226 9.733857 37 H 10.052282 8.035294 8.076484 3.350152 7.730061 38 H 11.846847 9.955571 9.788734 4.091088 5.632998 39 H 13.944156 12.180116 11.881833 5.839019 3.491786 40 H 12.482363 11.275150 10.588621 4.862787 3.493093 41 H 10.065186 8.802948 8.150327 2.480585 5.648541 42 H 3.934049 3.307953 2.069108 4.966099 12.169262 43 H 4.155831 2.792445 2.085175 5.146372 12.506394 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054935 3.612943 1.517824 0.000000 15 C 4.648294 4.115871 2.694938 1.576183 0.000000 16 C 5.027069 5.030173 3.891592 2.589791 1.477060 17 C 5.737436 5.718874 4.986129 3.826819 2.449089 18 C 6.304398 5.854448 5.307234 4.375573 2.812551 19 C 5.799451 4.950640 4.520048 3.903516 2.440599 20 C 4.869281 3.899435 3.187469 2.689090 1.467799 21 C 5.471851 4.787241 2.599107 1.467585 1.586037 22 C 6.607358 6.172967 3.887440 2.619799 2.679879 23 C 8.505723 8.405341 6.089166 4.793027 4.887763 24 C 8.792842 8.376992 6.049979 4.835027 4.714226 25 C 10.190587 9.648026 7.335105 6.190038 5.939821 26 C 11.280827 10.866046 8.499033 7.333462 7.180800 27 C 12.570743 12.058849 9.709671 8.584822 8.346699 28 C 12.874715 12.167457 9.904997 8.852595 8.465611 29 C 11.940589 11.100758 8.933505 7.939713 7.450590 30 C 10.577290 9.797485 7.605031 6.570293 6.121280 31 C 14.269972 13.503947 11.266881 10.247661 9.819833 32 H 1.080236 3.137226 4.463162 4.871248 5.415286 33 H 3.151148 1.079554 2.875935 4.062152 4.426012 34 H 5.111415 5.455369 4.160074 2.758438 2.217990 35 H 7.357872 6.902296 6.352154 5.383931 3.811584 36 H 5.944008 4.883071 2.756834 2.175854 2.211828 37 H 9.280388 9.329729 7.031196 5.733941 5.865836 38 H 11.216990 10.979236 8.583614 7.387429 7.379617 39 H 13.424730 12.994857 10.614514 9.476342 9.296433 40 H 12.362253 11.380593 9.328311 8.420042 7.829713 41 H 9.898633 8.991832 6.910823 5.949487 5.391840 42 H 4.146412 2.666621 1.086123 2.177527 2.913920 43 H 3.904323 3.175803 1.092841 2.119792 3.566070 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412487 1.446707 0.000000 19 C 2.781835 2.387774 1.353007 0.000000 20 C 2.439716 2.728369 2.347075 1.338355 0.000000 21 C 2.639223 3.739886 4.070987 3.655355 2.644569 22 C 3.098702 4.144590 4.660792 4.595749 3.858132 23 C 4.749017 5.605013 6.334540 6.635205 6.124407 24 C 4.811367 5.542648 5.966610 6.145829 5.721610 25 C 6.043906 6.588879 6.820142 7.023054 6.761726 26 C 7.161122 7.706986 8.047642 8.346269 8.090291 27 C 8.347398 8.780908 8.986867 9.287717 9.134559 28 C 8.575517 8.889756 8.868554 9.090831 9.046378 29 C 7.677505 7.950107 7.780114 7.900357 7.887761 30 C 6.370635 6.748860 6.679398 6.776529 6.657901 31 C 9.930769 10.168136 10.061363 10.287544 10.318134 32 H 5.552572 6.185583 6.878927 6.532040 5.709906 33 H 5.514304 6.117210 6.007231 4.923574 3.922169 34 H 1.082048 2.112146 3.396916 3.863792 3.430032 35 H 3.309500 2.181999 1.088730 2.160649 3.326696 36 H 3.478092 4.393602 4.389330 3.711939 2.709434 37 H 5.579449 6.380713 7.197312 7.603419 7.135750 38 H 7.264163 7.900925 8.421360 8.772925 8.435986 39 H 9.232923 9.676685 9.953540 10.304673 10.143009 40 H 8.135200 8.303329 7.946443 7.991493 8.076082 41 H 5.778143 6.116036 5.891749 5.864492 5.767026 42 H 4.308445 5.250511 5.277289 4.279122 2.972933 43 H 4.677025 5.874023 6.294266 5.557455 4.223576 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.889246 2.423843 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588804 2.539608 1.475930 0.000000 26 C 6.093729 4.721148 3.028614 2.508381 1.400587 27 C 7.279499 5.973866 4.409862 3.779599 2.421906 28 C 7.451413 6.309434 5.209329 4.270313 2.794513 29 C 6.492427 5.521800 4.950463 3.765376 2.422025 30 C 5.132784 4.136959 3.768383 2.486257 1.400035 31 C 8.829592 7.727411 6.620465 5.705549 4.229764 32 H 6.297049 7.320480 9.048916 9.455284 10.881052 33 H 5.004227 6.457183 8.793350 8.604237 9.780485 34 H 2.955109 3.066126 4.302745 4.668289 5.993361 35 H 4.916785 5.316871 6.744234 6.290545 6.954554 36 H 1.085129 2.129937 4.480062 3.913379 4.952074 37 H 4.931858 3.482862 1.080094 2.211294 2.943431 38 H 6.288299 4.840436 2.737653 2.738089 2.162678 39 H 8.220286 6.865250 5.071069 4.653252 3.404501 40 H 6.953443 6.157568 5.889786 4.632796 3.404733 41 H 4.484256 3.744122 4.035078 2.678956 2.147580 42 H 2.758804 4.154205 6.486339 6.218805 7.371965 43 H 3.081961 4.118646 6.094775 6.157288 7.448129 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914063 13.229623 13.600993 12.716212 11.343612 33 H 11.051730 12.176300 12.170688 11.035450 9.787399 34 H 6.966109 8.225393 8.627642 7.874421 6.548864 35 H 8.135673 8.953999 8.743140 7.664098 6.696292 36 H 6.254269 7.324232 7.326310 6.256876 4.969289 37 H 2.922797 4.252809 5.282595 5.303599 4.304174 38 H 1.084274 2.131150 3.384658 3.872444 3.401986 39 H 2.146725 1.083927 2.157419 3.407723 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612762 9.734921 9.782118 8.715264 7.447453 43 H 8.515127 9.743174 10.027399 9.145628 7.828214 31 32 33 34 35 31 C 0.000000 32 H 15.008752 0.000000 33 H 13.459428 4.166778 0.000000 34 H 10.014384 5.505078 6.080292 0.000000 35 H 9.845626 7.895390 7.002077 4.191045 0.000000 36 H 8.644363 6.866963 4.866054 3.964614 5.170777 37 H 6.622279 9.745363 9.771661 5.007307 7.547428 38 H 4.583021 11.782021 11.258104 6.909668 8.579367 39 H 2.675573 14.046857 13.148565 9.030494 9.908014 40 H 2.676266 13.178757 11.221750 8.455957 7.752466 41 H 4.596075 10.709143 8.915624 6.111847 5.939085 42 H 11.090750 5.195540 2.573253 4.784620 6.269212 43 H 11.391979 4.810913 3.530582 4.754606 7.325206 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591019 2.279977 0.000000 39 H 8.313199 4.706327 2.453948 0.000000 40 H 6.588448 6.321194 4.956458 4.302970 0.000000 41 H 4.192346 4.776079 4.296114 4.955310 2.475529 42 H 2.492070 7.491967 8.824267 10.689302 8.995056 43 H 3.226175 6.971171 8.516630 10.593769 9.603843 41 42 43 41 H 0.000000 42 H 6.655266 0.000000 43 H 7.230335 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257203 0.0643493 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7270118102 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6928680940 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2140 1827. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3170 1114. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001377 -0.000000248 -0.000000076 2 9 -0.000000232 -0.000001725 -0.000000014 3 9 -0.000001150 0.000001103 -0.000000022 4 8 0.000001123 0.000000655 -0.000000085 5 1 0.000001292 0.000000782 -0.000000065 6 7 0.000000228 0.000001981 0.000000115 7 7 0.000000779 0.000001426 -0.000000057 8 7 0.000000468 0.000001757 -0.000000034 9 7 0.000000149 -0.000000173 -0.000000015 10 7 -0.000001129 -0.000001939 0.000000058 11 6 0.000000820 0.000001592 -0.000000054 12 6 -0.000000225 0.000002301 -0.000000017 13 6 0.000000200 0.000001740 0.000000085 14 6 0.000000340 0.000001085 0.000000014 15 6 -0.000000202 -0.000000044 0.000000186 16 6 -0.000000055 -0.000000479 -0.000000144 17 6 -0.000000335 -0.000001238 -0.000000033 18 6 -0.000001247 -0.000000525 0.000000058 19 6 -0.000001815 -0.000000475 0.000000165 20 6 -0.000000843 0.000000605 0.000000151 21 6 0.000000024 0.000000679 -0.000000013 22 6 0.000000373 0.000000174 -0.000000113 23 6 0.000001092 -0.000000748 -0.000000075 24 6 0.000000472 -0.000000599 -0.000000044 25 6 0.000000120 -0.000000924 -0.000000030 26 6 0.000000550 -0.000001227 -0.000000029 27 6 0.000000242 -0.000001548 -0.000000086 28 6 -0.000000515 -0.000001393 0.000000006 29 6 -0.000000941 -0.000001076 0.000000041 30 6 -0.000000648 -0.000000713 0.000000078 31 6 -0.000000850 -0.000001718 0.000000004 32 1 0.000001188 0.000001419 -0.000000044 33 1 -0.000000642 0.000002352 0.000000093 34 1 0.000000675 -0.000000649 -0.000000118 35 1 -0.000001616 -0.000001463 0.000000193 36 1 -0.000000402 0.000000887 0.000000077 37 1 0.000001652 -0.000001068 -0.000000130 38 1 0.000001183 -0.000001271 -0.000000127 39 1 0.000000607 -0.000001768 -0.000000092 40 1 -0.000001566 -0.000001012 0.000000119 41 1 -0.000000987 -0.000000526 0.000000090 42 1 -0.000000241 0.000001913 0.000000052 43 1 0.000000687 0.000002099 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002352 RMS 0.000000901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000073 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 37 DE= -2.55D-11 DEPred=-2.48D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00159 0.00216 0.00311 0.01017 0.01087 Eigenvalues --- 0.01210 0.01448 0.01499 0.01589 0.01798 Eigenvalues --- 0.01873 0.01883 0.01951 0.02029 0.02094 Eigenvalues --- 0.02100 0.02151 0.02157 0.02178 0.02187 Eigenvalues --- 0.02201 0.02212 0.02223 0.02256 0.02366 Eigenvalues --- 0.02454 0.02486 0.02506 0.02541 0.02631 Eigenvalues --- 0.02826 0.03174 0.04604 0.04851 0.05170 Eigenvalues --- 0.05467 0.05802 0.06359 0.06460 0.06655 Eigenvalues --- 0.07724 0.08265 0.09151 0.10071 0.12146 Eigenvalues --- 0.12965 0.15345 0.15850 0.15960 0.15962 Eigenvalues --- 0.15999 0.16001 0.16007 0.16035 0.16155 Eigenvalues --- 0.16548 0.17667 0.18012 0.20191 0.20876 Eigenvalues --- 0.21982 0.22299 0.22790 0.22962 0.23800 Eigenvalues --- 0.23874 0.24155 0.24406 0.24663 0.24973 Eigenvalues --- 0.24997 0.25109 0.25516 0.25968 0.27928 Eigenvalues --- 0.29015 0.30134 0.30588 0.31390 0.32388 Eigenvalues --- 0.32898 0.33283 0.34410 0.34830 0.35016 Eigenvalues --- 0.35092 0.35133 0.35277 0.35361 0.35397 Eigenvalues --- 0.35433 0.35537 0.35619 0.35725 0.35762 Eigenvalues --- 0.35985 0.36141 0.36328 0.40285 0.40763 Eigenvalues --- 0.42026 0.42555 0.43749 0.45809 0.46448 Eigenvalues --- 0.46676 0.47873 0.48129 0.48960 0.49731 Eigenvalues --- 0.50657 0.51097 0.51815 0.52476 0.53368 Eigenvalues --- 0.55305 0.56563 0.56797 0.58185 0.60351 Eigenvalues --- 0.64422 0.66806 1.28483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.21277756D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37281 0.62719 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 -0.00000 0.00000 3.29246 R2 3.23951 0.00000 0.00000 -0.00000 0.00000 3.23951 R3 2.53807 0.00000 -0.00000 0.00000 -0.00000 2.53807 R4 2.55200 0.00000 -0.00000 0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 0.00000 2.59916 R7 2.56054 0.00000 -0.00000 0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 -0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 -0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 -0.00000 0.00000 2.60223 R15 2.19195 0.00000 0.00000 -0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 -0.00000 0.00000 -0.00000 2.86827 R19 2.05247 -0.00000 0.00000 -0.00000 0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 -0.00001 0.00000 -0.00001 2.97855 R22 2.77333 -0.00000 0.00000 -0.00000 0.00000 2.77333 R23 2.79124 0.00000 0.00000 -0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 -0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 0.00000 -0.00000 2.99718 R26 2.54527 -0.00000 -0.00000 0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 0.00000 -0.00000 2.05740 R31 2.52912 0.00000 -0.00000 0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 -0.00000 0.00000 -0.00000 2.58413 R35 2.04108 0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 0.00000 -0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 0.00000 0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 0.00000 -0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 0.00000 -0.00000 1.86615 A3 1.79420 0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 0.00000 -0.00000 2.27729 A8 1.94943 0.00000 0.00000 0.00000 0.00000 1.94943 A9 2.00039 0.00000 -0.00000 0.00000 0.00000 2.00039 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 -0.00000 0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 0.00000 0.00000 -0.00000 0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 -0.00000 0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 -0.00000 0.00000 1.87555 A20 1.90564 0.00000 -0.00000 0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 -0.00000 0.00000 1.97542 A22 2.00475 -0.00000 0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 -0.00000 -0.00000 0.00000 -0.00000 2.11269 A26 2.02453 0.00000 0.00000 -0.00000 0.00000 2.02454 A27 2.16552 0.00000 0.00000 -0.00000 0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 0.00000 -0.00000 1.95272 A29 2.07616 0.00000 -0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09809 0.00000 0.00000 -0.00000 0.00000 2.09809 A32 2.08312 -0.00000 -0.00000 0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 0.00000 -0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 -0.00000 0.00000 2.10759 A35 2.07551 0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08389 -0.00000 -0.00000 0.00000 -0.00000 2.08388 A37 2.04221 -0.00000 -0.00000 0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 -0.00000 0.00000 2.06090 A39 2.16625 0.00000 0.00000 -0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00001 -0.00000 0.00001 2.11885 A41 2.05894 0.00000 0.00000 -0.00000 0.00000 2.05895 A42 2.11174 0.00000 0.00000 -0.00000 0.00000 2.11175 A43 2.10811 -0.00000 -0.00001 0.00000 -0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 0.00000 0.00000 -0.00000 0.00000 2.02696 A46 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12945 A47 1.92664 0.00000 0.00000 -0.00000 0.00000 1.92664 A48 1.94661 -0.00000 -0.00000 -0.00000 -0.00000 1.94661 A49 1.99233 -0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24897 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 -0.00000 0.00000 0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20791 0.00000 0.00000 0.00000 0.00000 2.20791 A58 2.11825 0.00000 0.00000 -0.00000 0.00000 2.11825 A59 2.08788 -0.00000 0.00000 -0.00000 0.00000 2.08788 A60 2.07706 0.00000 -0.00000 0.00000 -0.00000 2.07706 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 -0.00000 0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09703 0.00000 -0.00000 0.00000 -0.00000 2.09703 A68 2.09245 -0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 0.00000 -0.00000 0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 -0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00666 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13244 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84933 -0.00000 -0.00001 0.00001 -0.00000 -0.84933 D6 1.68032 0.00000 -0.00000 0.00000 0.00000 1.68033 D7 2.90251 0.00000 -0.00000 0.00000 0.00000 2.90251 D8 -0.00796 -0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 -0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 -0.00000 0.00000 0.00000 -0.00074 D13 3.11801 0.00000 0.00000 -0.00000 0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D17 3.13526 0.00000 0.00000 -0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 -0.00001 0.00000 -0.00000 -3.11981 D19 0.01967 -0.00000 -0.00000 0.00001 0.00000 0.01967 D20 -0.84167 0.00000 0.00001 -0.00001 0.00000 -0.84167 D21 -2.99533 -0.00000 0.00001 -0.00001 0.00000 -2.99533 D22 1.21491 0.00000 0.00001 -0.00001 0.00000 1.21492 D23 2.27160 0.00000 0.00002 -0.00002 0.00000 2.27160 D24 0.11795 -0.00000 0.00002 -0.00002 0.00000 0.11795 D25 -1.95500 0.00000 0.00002 -0.00002 0.00000 -1.95499 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 -0.00000 0.00000 -0.00000 1.17678 D31 -1.31005 -0.00000 -0.00001 0.00000 -0.00000 -1.31005 D32 -2.61581 -0.00000 -0.00001 0.00000 -0.00001 -2.61581 D33 -2.99542 0.00000 -0.00000 0.00000 -0.00000 -2.99542 D34 0.80094 0.00000 -0.00001 0.00000 -0.00000 0.80094 D35 -0.50482 -0.00000 -0.00001 0.00000 -0.00001 -0.50482 D36 -0.89806 -0.00000 -0.00000 0.00000 -0.00000 -0.89807 D37 2.89829 0.00000 -0.00001 0.00000 -0.00000 2.89829 D38 1.59254 -0.00000 -0.00001 0.00000 -0.00001 1.59253 D39 -0.03306 -0.00000 0.00000 -0.00000 -0.00000 -0.03306 D40 -2.58384 0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44362 0.00000 0.00001 -0.00000 0.00000 2.44362 D42 -0.10715 0.00000 0.00000 -0.00000 -0.00000 -0.10716 D43 0.08074 -0.00000 -0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 -0.00000 0.00000 -0.00000 2.67714 D45 -2.39861 0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 0.00000 0.00000 -0.00000 0.00000 0.19780 D47 -2.87878 -0.00000 -0.00002 0.00000 -0.00002 -2.87879 D48 0.27922 -0.00000 -0.00002 0.00000 -0.00001 0.27921 D49 -0.25758 -0.00000 -0.00001 0.00000 -0.00001 -0.25760 D50 2.90041 -0.00000 -0.00001 0.00000 -0.00001 2.90040 D51 2.30483 -0.00000 -0.00002 0.00000 -0.00002 2.30481 D52 -0.82036 -0.00000 -0.00002 0.00000 -0.00002 -0.82037 D53 0.02709 0.00000 0.00003 -0.00001 0.00002 0.02712 D54 3.06909 0.00000 0.00002 -0.00000 0.00002 3.06911 D55 -2.54459 0.00000 0.00002 -0.00000 0.00002 -2.54457 D56 0.49740 0.00000 0.00002 -0.00000 0.00001 0.49741 D57 1.18257 0.00000 0.00003 -0.00001 0.00002 1.18260 D58 -2.05862 -0.00000 0.00002 -0.00001 0.00002 -2.05860 D59 -0.23422 -0.00000 0.00001 -0.00000 0.00001 -0.23421 D60 -2.57215 -0.00000 0.00001 -0.00000 0.00000 -2.57215 D61 2.28111 -0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05682 -0.00000 -0.00000 -0.00000 -0.00000 -0.05682 D63 3.12939 0.00000 0.00000 -0.00000 0.00000 3.12939 D64 -0.20669 -0.00000 0.00000 -0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91832 -0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84725 0.00000 0.00001 -0.00000 0.00001 -2.84725 D68 0.46481 0.00000 0.00001 -0.00000 0.00001 0.46481 D69 0.48524 0.00000 0.00001 -0.00000 0.00000 0.48524 D70 -2.48589 0.00000 0.00001 -0.00000 0.00001 -2.48588 D71 -0.25182 -0.00000 -0.00000 0.00000 -0.00000 -0.25182 D72 2.70799 -0.00000 -0.00001 0.00000 -0.00001 2.70798 D73 2.79026 -0.00000 -0.00002 0.00000 -0.00001 2.79025 D74 -0.24871 -0.00000 -0.00001 0.00000 -0.00001 -0.24871 D75 -0.05472 -0.00000 -0.00001 -0.00001 -0.00002 -0.05474 D76 3.07020 -0.00000 -0.00001 -0.00001 -0.00002 3.07018 D77 1.28109 -0.00000 -0.00001 -0.00001 -0.00002 1.28107 D78 -1.87717 -0.00000 -0.00001 -0.00001 -0.00002 -1.87719 D79 -2.67216 -0.00000 -0.00001 -0.00001 -0.00002 -2.67218 D80 0.45276 -0.00000 -0.00001 -0.00001 -0.00002 0.45274 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95248 -0.00000 -0.00001 -0.00001 -0.00001 -2.95249 D86 0.18968 -0.00000 -0.00001 -0.00001 -0.00001 0.18967 D87 0.19966 -0.00000 -0.00001 -0.00001 -0.00001 0.19965 D88 -2.94136 -0.00000 -0.00001 -0.00001 -0.00001 -2.94137 D89 -3.13206 -0.00000 -0.00000 0.00000 -0.00000 -3.13206 D90 0.02180 -0.00000 -0.00000 -0.00000 -0.00000 0.02180 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12036 -0.00000 -0.00000 -0.00000 -0.00000 -3.12036 D93 3.13405 0.00000 0.00000 0.00000 0.00000 3.13405 D94 -0.00636 0.00000 0.00000 -0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D102 -3.13976 0.00000 0.00000 -0.00000 0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D105 0.00335 0.00000 -0.00000 0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D108 -0.00167 0.00000 -0.00000 0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.694123D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721854 5.243741 7.310641 2 9 0 -1.084164 8.017509 3.886655 3 9 0 3.938022 9.708401 4.055882 4 8 0 3.114083 5.633785 4.849449 5 1 0 3.284111 5.418552 3.910703 6 7 0 5.212998 7.482205 0.928320 7 7 0 4.354724 6.046531 2.436309 8 7 0 4.959632 7.083848 3.063266 9 7 0 2.065447 7.505608 8.473207 10 7 0 -0.534454 9.408740 15.376958 11 6 0 4.530734 6.334523 1.159207 12 6 0 5.460286 7.926965 2.149601 13 6 0 4.959983 7.156815 4.514375 14 6 0 3.561072 6.918526 5.052945 15 6 0 2.448766 8.030811 4.953241 16 6 0 1.090579 7.559659 4.614043 17 6 0 0.150208 8.435740 4.211147 18 6 0 0.392232 9.854547 4.357343 19 6 0 1.681744 10.263503 4.334152 20 6 0 2.691194 9.395240 4.469508 21 6 0 3.116234 7.540158 6.305742 22 6 0 2.335012 6.873578 7.367704 23 6 0 1.062637 5.467360 8.877218 24 6 0 1.343740 6.721192 9.345030 25 6 0 0.941891 7.282059 10.649757 26 6 0 0.408258 6.470587 11.658911 27 6 0 0.024786 7.012428 12.875031 28 6 0 0.177349 8.385450 13.100739 29 6 0 0.715997 9.205968 12.103632 30 6 0 1.093868 8.652893 10.890206 31 6 0 -0.216234 8.951386 14.359609 32 1 0 4.154011 5.693308 0.375732 33 1 0 5.983930 8.833267 2.413889 34 1 0 0.855409 6.507596 4.707245 35 1 0 -0.445320 10.491081 4.637817 36 1 0 3.761080 8.313003 6.711190 37 1 0 0.503701 4.675691 9.354139 38 1 0 0.298480 5.402883 11.505267 39 1 0 -0.386104 6.376937 13.651058 40 1 0 0.834797 10.268847 12.280659 41 1 0 1.511395 9.282095 10.113454 42 1 0 5.357506 8.124314 4.806922 43 1 0 5.603526 6.368668 4.913097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224099 0.000000 3 F 5.952986 5.301897 0.000000 4 O 2.854453 4.922844 4.232153 0.000000 5 H 3.745769 5.083009 4.341829 0.977998 0.000000 6 N 7.611362 6.978004 4.045140 4.816363 4.107782 7 N 5.597820 5.964039 4.025661 2.744594 1.927280 8 N 5.648840 6.170669 2.986176 2.949438 2.509727 9 N 2.566254 5.587356 5.279355 4.211291 5.163078 10 N 9.354337 11.587267 12.176190 11.763951 12.727059 11 C 6.849799 6.465175 4.486099 4.014452 3.156549 12 C 6.914615 6.771660 3.020713 4.248826 3.758903 13 C 4.686623 6.137307 2.786613 2.416452 2.488880 14 C 3.359289 4.913880 2.986574 1.375416 1.905609 15 C 3.722028 3.690444 2.416081 2.489809 2.934038 16 C 3.610212 2.338424 3.610619 2.803386 3.144933 17 C 4.718665 1.343088 3.998914 4.128309 4.360623 18 C 5.634661 2.403331 3.561582 5.046333 5.314179 19 C 5.836018 3.590959 2.340163 4.873542 5.120589 20 C 5.123144 4.060934 1.350458 3.804173 4.059293 21 C 2.868388 4.870646 3.230864 2.398968 3.203998 22 C 1.742294 5.011691 4.644785 2.913012 3.868946 23 C 1.714274 6.001477 7.035591 4.523168 5.440919 24 C 2.542552 6.113020 6.605210 4.952455 5.915557 25 C 3.989083 7.098263 7.638267 6.409274 7.373839 26 C 4.705119 8.064010 8.986030 7.374992 8.331389 27 C 6.080357 9.112127 10.017938 8.709442 9.670720 28 C 6.766171 9.307316 9.884447 9.180405 10.144516 29 C 6.299504 8.495394 8.683327 8.434125 9.384232 30 C 4.982968 7.361879 7.477385 7.048902 7.998224 31 C 8.196998 10.550270 11.135426 10.608516 11.572077 32 H 7.362776 6.720638 5.450792 4.593381 3.650786 33 H 7.418098 7.265842 2.765455 4.940108 4.603233 34 H 3.020882 2.591360 4.491317 2.425980 2.778325 35 H 6.274967 2.662879 4.490537 6.025567 6.337814 36 H 3.733384 5.616201 3.004847 3.326092 4.055622 37 H 2.445907 6.601700 8.074296 5.293795 6.157396 38 H 4.432404 8.172590 9.342221 7.230549 8.160370 39 H 6.777058 9.925842 11.039209 9.501153 10.452918 40 H 7.123176 8.900013 8.808579 9.049962 9.979011 41 H 4.920199 6.863609 6.539452 6.602160 7.519548 42 H 5.271079 6.507950 2.255731 3.352236 3.524673 43 H 4.699048 6.964011 3.829169 2.596426 2.699481 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175141 6.619201 6.149930 0.000000 10 N 15.668691 14.236183 13.682730 7.618608 0.000000 11 C 1.354978 1.320950 2.090666 7.806643 15.402967 12 C 1.323061 2.200114 1.340256 7.189608 14.597792 13 C 3.609666 2.432576 1.452942 4.916537 12.379649 14 C 4.478741 2.870025 2.437647 3.778855 11.382431 15 C 4.913444 3.728939 3.282254 3.579515 10.929417 16 C 5.530360 4.205558 4.195339 3.980758 11.040841 17 C 6.108848 5.151342 5.125993 4.764288 11.229017 18 C 6.373852 5.821744 5.496595 5.025684 11.067493 19 C 5.639598 5.341299 4.740243 4.988485 11.295385 20 C 4.749654 4.256181 3.530702 4.471227 11.374421 21 C 5.772040 4.328659 3.757657 2.408993 9.955204 22 C 7.079470 5.392763 5.045892 1.301639 8.877446 23 C 9.190760 7.256623 7.183428 2.307229 7.767355 24 C 9.294692 7.566479 7.257186 1.377042 6.865471 25 C 10.620205 8.979682 8.586988 2.459619 5.389693 26 C 11.800614 10.040459 9.745574 3.737146 4.831699 27 C 13.033117 11.342321 10.983102 4.876842 3.509230 28 C 13.203840 11.689784 11.194429 5.074750 2.595180 29 C 12.168893 10.801828 10.209801 4.229920 3.509902 30 C 10.843289 9.428397 8.869442 2.846421 4.832565 31 C 14.561407 13.095683 12.565215 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556613 16.150014 33 H 2.150959 3.228113 2.128696 7.337065 14.521076 34 H 5.849677 4.197015 4.458630 4.079544 11.144107 35 H 7.404746 6.902251 6.580421 5.470577 10.793913 36 H 6.019956 4.874824 4.031711 2.575221 9.733848 37 H 10.052285 8.035294 8.076486 3.350153 7.730062 38 H 11.846850 9.955571 9.788736 4.091090 5.632998 39 H 13.944161 12.180115 11.881833 5.839020 3.491786 40 H 12.482372 11.275152 10.588617 4.862786 3.493093 41 H 10.065195 8.802950 8.150323 2.480583 5.648541 42 H 3.934049 3.307953 2.069108 4.966094 12.169248 43 H 4.155830 2.792446 2.085175 5.146359 12.506367 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054936 3.612945 1.517824 0.000000 15 C 4.648298 4.115876 2.694937 1.576180 0.000000 16 C 5.027078 5.030181 3.891594 2.589792 1.477062 17 C 5.737461 5.718894 4.986134 3.826821 2.449090 18 C 6.304431 5.854474 5.307238 4.375572 2.812551 19 C 5.799474 4.950662 4.520049 3.903512 2.440596 20 C 4.869291 3.899445 3.187470 2.689088 1.467800 21 C 5.471855 4.787244 2.599107 1.467585 1.586037 22 C 6.607360 6.172970 3.887439 2.619800 2.679880 23 C 8.505725 8.405343 6.089167 4.793028 4.887763 24 C 8.792846 8.376994 6.049976 4.835028 4.714233 25 C 10.190592 9.648028 7.335098 6.190038 5.939831 26 C 11.280830 10.866049 8.499030 7.333463 7.180807 27 C 12.570746 12.058851 9.709665 8.584822 8.346708 28 C 12.874721 12.167458 9.904987 8.852594 8.465626 29 C 11.940597 11.100759 8.933491 7.939712 7.450609 30 C 10.577298 9.797487 7.605019 6.570292 6.121298 31 C 14.269979 13.503948 11.266869 10.247661 9.819849 32 H 1.080236 3.137226 4.463162 4.871249 5.415291 33 H 3.151148 1.079553 2.875935 4.062154 4.426018 34 H 5.111413 5.455368 4.160074 2.758439 2.217991 35 H 7.357908 6.902324 6.352154 5.383925 3.811582 36 H 5.944011 4.883075 2.756834 2.175855 2.211829 37 H 9.280390 9.329731 7.031198 5.733943 5.865834 38 H 11.216991 10.979240 8.583615 7.387431 7.379619 39 H 13.424732 12.994860 10.614511 9.476342 9.296441 40 H 12.362263 11.380593 9.328294 8.420040 7.829735 41 H 9.898643 8.991833 6.910807 5.949486 5.391862 42 H 4.146412 2.666621 1.086123 2.177527 2.913918 43 H 3.904323 3.175802 1.092841 2.119792 3.566068 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781832 2.387771 1.353006 0.000000 20 C 2.439716 2.728370 2.347077 1.338354 0.000000 21 C 2.639224 3.739881 4.070976 3.655344 2.644569 22 C 3.098705 4.144584 4.660777 4.595736 3.858132 23 C 4.749016 5.605000 6.334518 6.635188 6.124405 24 C 4.811378 5.542648 5.966599 6.145821 5.721615 25 C 6.043924 6.588888 6.820139 7.023052 6.761736 26 C 7.161132 7.706985 8.047630 8.346261 8.090297 27 C 8.347413 8.780914 8.986861 9.287713 9.134569 28 C 8.575542 8.889776 8.868562 9.090837 9.046393 29 C 7.677538 7.950138 7.780133 7.900371 7.887780 30 C 6.370667 6.748887 6.679413 6.776540 6.657919 31 C 9.930797 10.168159 10.061374 10.287553 10.318151 32 H 5.552582 6.185611 6.878963 6.532065 5.709916 33 H 5.514313 6.117229 6.007256 4.923595 3.922180 34 H 1.082048 2.112146 3.396917 3.863789 3.430031 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478093 4.393596 4.389316 3.711927 2.709434 37 H 5.579445 6.380697 7.197288 7.603400 7.135747 38 H 7.264164 7.900911 8.421337 8.772909 8.435988 39 H 9.232934 9.676685 9.953528 10.304665 10.143016 40 H 8.135240 8.303371 7.946474 7.991516 8.076105 41 H 5.778182 6.116075 5.891777 5.864513 5.767048 42 H 4.308445 5.250513 5.277288 4.279120 2.972931 43 H 4.677027 5.874027 6.294267 5.557453 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093730 4.721149 3.028613 2.508382 1.400587 27 C 7.279499 5.973867 4.409862 3.779599 2.421906 28 C 7.451412 6.309434 5.209329 4.270313 2.794513 29 C 6.492425 5.521799 4.950464 3.765376 2.422025 30 C 5.132782 4.136958 3.768384 2.486257 1.400036 31 C 8.829591 7.727411 6.620465 5.705549 4.229764 32 H 6.297052 7.320483 9.048918 9.455288 10.881059 33 H 5.004232 6.457187 8.793354 8.604240 9.780487 34 H 2.955115 3.066139 4.302755 4.668312 5.993390 35 H 4.916766 5.316846 6.744199 6.290521 6.954538 36 H 1.085129 2.129936 4.480062 3.913376 4.952069 37 H 4.931858 3.482863 1.080094 2.211294 2.943432 38 H 6.288302 4.840438 2.737651 2.738089 2.162678 39 H 8.220287 6.865251 5.071068 4.653252 3.404501 40 H 6.953440 6.157567 5.889787 4.632796 3.404733 41 H 4.484253 3.744121 4.035079 2.678957 2.147580 42 H 2.758804 4.154204 6.486340 6.218801 7.371958 43 H 3.081959 4.118642 6.094775 6.157278 7.448113 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914066 13.229629 13.601003 12.716224 11.343623 33 H 11.051734 12.176303 12.170689 11.035449 9.787399 34 H 6.966131 8.225419 8.627678 7.874464 6.548905 35 H 8.135646 8.953978 8.743137 7.664109 6.696297 36 H 6.254268 7.324229 7.326303 6.256864 4.969278 37 H 2.922796 4.252808 5.282596 5.303601 4.304176 38 H 1.084274 2.131150 3.384658 3.872444 3.401987 39 H 2.146725 1.083927 2.157419 3.407723 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612760 9.734916 9.782106 8.715248 7.447439 43 H 8.515117 9.743160 10.027376 9.145600 7.828188 31 32 33 34 35 31 C 0.000000 32 H 15.008762 0.000000 33 H 13.459428 4.166778 0.000000 34 H 10.014422 5.505075 6.080293 0.000000 35 H 9.845627 7.895432 7.002104 4.191046 0.000000 36 H 8.644355 6.866966 4.866059 3.964620 5.170754 37 H 6.622281 9.745364 9.771664 5.007315 7.547390 38 H 4.583021 11.782021 11.258110 6.909679 8.579328 39 H 2.675573 14.046860 13.148569 9.030516 9.907987 40 H 2.676266 13.178772 11.221747 8.456005 7.752491 41 H 4.596075 10.709157 8.915622 6.111894 5.939106 42 H 11.090737 5.195540 2.573252 4.784620 6.269208 43 H 11.391954 4.810913 3.530580 4.754607 7.325203 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591022 2.279972 0.000000 39 H 8.313198 4.706325 2.453947 0.000000 40 H 6.588433 6.321197 4.956458 4.302971 0.000000 41 H 4.192329 4.776082 4.296114 4.955310 2.475529 42 H 2.492070 7.491970 8.824271 10.689300 8.995035 43 H 3.226171 6.971172 8.516628 10.593758 9.603809 41 42 43 41 H 0.000000 42 H 6.655246 0.000000 43 H 7.230305 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257196 0.0643492 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7264132201 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6922695196 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3029. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1972 728. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3029. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1946 1823. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001380 -0.000000289 -0.000000090 2 9 -0.000000179 -0.000001727 -0.000000001 3 9 -0.000001261 0.000001157 0.000000170 4 8 0.000001200 0.000000621 -0.000000098 5 1 0.000001268 0.000000814 -0.000000052 6 7 0.000000062 0.000002083 0.000000019 7 7 0.000001000 0.000001507 -0.000000042 8 7 0.000000330 0.000001761 0.000000006 9 7 -0.000000003 -0.000000100 -0.000000071 10 7 -0.000001200 -0.000001872 0.000000139 11 6 0.000000731 0.000001597 -0.000000026 12 6 -0.000000099 0.000002057 0.000000092 13 6 0.000000367 0.000001767 -0.000000075 14 6 0.000000318 0.000000656 0.000000022 15 6 -0.000000261 0.000000542 -0.000000082 16 6 0.000000064 -0.000000526 0.000000034 17 6 -0.000000531 -0.000001075 0.000000033 18 6 -0.000001319 -0.000001065 0.000000090 19 6 -0.000001309 0.000000015 0.000000075 20 6 -0.000001064 0.000000264 0.000000079 21 6 0.000000090 0.000000592 0.000000034 22 6 0.000000378 0.000000048 0.000000000 23 6 0.000001268 -0.000000747 -0.000000126 24 6 0.000000448 -0.000000583 -0.000000061 25 6 0.000000154 -0.000000849 -0.000000031 26 6 0.000000607 -0.000001235 -0.000000023 27 6 0.000000304 -0.000001310 0.000000031 28 6 -0.000000580 -0.000001386 0.000000124 29 6 -0.000001103 -0.000001144 0.000000176 30 6 -0.000000673 -0.000000770 0.000000056 31 6 -0.000000730 -0.000001889 -0.000000319 32 1 0.000001142 0.000001445 -0.000000075 33 1 -0.000000657 0.000002404 0.000000101 34 1 0.000000643 -0.000000651 -0.000000034 35 1 -0.000001699 -0.000001370 0.000000042 36 1 -0.000000413 0.000000926 0.000000063 37 1 0.000001661 -0.000001067 -0.000000141 38 1 0.000001252 -0.000001305 -0.000000111 39 1 0.000000668 -0.000001770 -0.000000103 40 1 -0.000001642 -0.000001023 0.000000072 41 1 -0.000001033 -0.000000513 0.000000041 42 1 -0.000000295 0.000001943 0.000000074 43 1 0.000000717 0.000002070 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002404 RMS 0.000000904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000071 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 38 DE= -4.55D-13 DEPred=-3.69D-11 R= 1.23D-02 Trust test= 1.23D-02 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00159 0.00268 0.00437 0.00965 0.01081 Eigenvalues --- 0.01240 0.01418 0.01488 0.01599 0.01799 Eigenvalues --- 0.01871 0.01883 0.01931 0.02010 0.02092 Eigenvalues --- 0.02100 0.02112 0.02152 0.02159 0.02187 Eigenvalues --- 0.02200 0.02212 0.02225 0.02249 0.02361 Eigenvalues --- 0.02462 0.02486 0.02499 0.02545 0.02631 Eigenvalues --- 0.02857 0.03194 0.04206 0.04631 0.05239 Eigenvalues --- 0.05456 0.05791 0.06349 0.06474 0.06678 Eigenvalues --- 0.07649 0.08258 0.09131 0.10110 0.12266 Eigenvalues --- 0.12952 0.15178 0.15838 0.15916 0.15960 Eigenvalues --- 0.15977 0.15998 0.16002 0.16009 0.16143 Eigenvalues --- 0.16563 0.17592 0.17999 0.20298 0.20910 Eigenvalues --- 0.21972 0.22226 0.22823 0.22954 0.23818 Eigenvalues --- 0.23868 0.24241 0.24395 0.24406 0.24971 Eigenvalues --- 0.25001 0.25108 0.25537 0.25969 0.27612 Eigenvalues --- 0.29000 0.29891 0.30395 0.31455 0.32411 Eigenvalues --- 0.32828 0.33288 0.34309 0.34807 0.35007 Eigenvalues --- 0.35070 0.35133 0.35276 0.35379 0.35404 Eigenvalues --- 0.35438 0.35518 0.35624 0.35725 0.35764 Eigenvalues --- 0.35984 0.36134 0.36375 0.40185 0.40835 Eigenvalues --- 0.42061 0.42558 0.44020 0.45801 0.46182 Eigenvalues --- 0.46667 0.47861 0.48288 0.48746 0.49688 Eigenvalues --- 0.50302 0.51074 0.51725 0.52469 0.53370 Eigenvalues --- 0.55194 0.56510 0.56737 0.58093 0.60335 Eigenvalues --- 0.64411 0.66965 1.28499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.08686777D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56687 0.43313 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 0.00000 0.00000 3.23951 R3 2.53807 -0.00000 0.00000 -0.00000 0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 0.00000 -0.00000 0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 -0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05247 0.00000 -0.00000 0.00000 -0.00000 2.05247 R20 2.06517 0.00000 0.00000 -0.00000 0.00000 2.06517 R21 2.97855 0.00000 0.00000 -0.00000 0.00000 2.97855 R22 2.77333 0.00000 -0.00000 0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 -0.00000 0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 0.00000 -0.00000 2.77374 R25 2.99718 0.00000 0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 0.00000 -0.00000 0.00000 2.04477 R28 2.73388 0.00000 -0.00000 0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 -0.00000 0.00000 2.05740 R31 2.52912 -0.00000 0.00000 -0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 -0.00000 0.00000 -0.00000 2.78910 R37 2.64673 0.00000 -0.00000 0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 0.00000 -0.00000 2.64568 R39 2.61820 -0.00000 0.00000 -0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 0.00000 0.00000 -0.00000 0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 0.00000 -0.00000 0.00000 -0.00000 1.91029 A6 2.09533 0.00000 -0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 0.00000 -0.00000 -0.00000 2.27729 A8 1.94943 -0.00000 -0.00000 -0.00000 -0.00000 1.94943 A9 2.00039 -0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 -0.00000 0.00000 0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 0.00000 -0.00000 2.14411 A15 1.92439 -0.00000 -0.00000 0.00000 0.00000 1.92439 A16 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 -0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 -0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 0.00000 1.90564 A21 1.97542 -0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 -0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 0.00000 -0.00000 2.11434 A25 2.11269 0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 -0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 0.00000 -0.00000 0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 -0.00000 -0.00000 0.00000 0.00000 2.09809 A32 2.08312 0.00000 0.00000 -0.00000 0.00000 2.08312 A33 2.10185 0.00000 -0.00000 0.00000 -0.00000 2.10185 A34 2.10759 0.00000 -0.00000 0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 -0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 0.00000 -0.00000 2.16626 A40 2.11885 -0.00000 -0.00000 0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 -0.00000 0.00000 -0.00000 2.05894 A42 2.11175 -0.00000 -0.00000 0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 -0.00000 0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 -0.00000 0.00000 0.00000 2.02696 A46 2.12945 0.00000 -0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 -0.00000 0.00000 0.00000 1.92664 A48 1.94661 0.00000 0.00000 0.00000 0.00000 1.94661 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24897 A55 1.99704 -0.00000 -0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20791 -0.00000 -0.00000 -0.00000 -0.00000 2.20791 A58 2.11825 -0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 -0.00000 0.00000 0.00000 2.08788 A60 2.07706 -0.00000 0.00000 -0.00000 0.00000 2.07706 A61 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 0.00000 2.09908 A66 2.09549 0.00000 -0.00000 0.00000 -0.00000 2.09549 A67 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 0.00000 -0.00000 0.00000 2.09371 A70 2.08846 0.00000 -0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 0.00000 -0.00000 0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00666 D2 3.13245 -0.00000 -0.00000 -0.00000 -0.00000 3.13244 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84933 0.00000 0.00000 -0.00000 -0.00000 -0.84934 D6 1.68033 -0.00000 -0.00000 -0.00000 -0.00000 1.68032 D7 2.90251 -0.00000 -0.00000 -0.00000 -0.00000 2.90251 D8 -0.00796 0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 -0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 -0.00000 0.00000 0.00000 3.11801 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 -0.00000 0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 -0.00000 -0.00000 -0.00000 0.01967 D20 -0.84167 0.00000 -0.00000 0.00001 0.00001 -0.84166 D21 -2.99533 0.00000 -0.00000 0.00001 0.00001 -2.99532 D22 1.21492 0.00000 -0.00000 0.00001 0.00001 1.21492 D23 2.27160 0.00000 -0.00000 0.00001 0.00001 2.27161 D24 0.11795 0.00000 -0.00000 0.00001 0.00001 0.11796 D25 -1.95499 -0.00000 -0.00000 0.00001 0.00001 -1.95499 D26 -0.00365 0.00000 0.00000 -0.00000 0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17678 0.00000 0.00000 0.00000 0.00000 1.17678 D31 -1.31005 0.00000 0.00000 -0.00000 0.00000 -1.31005 D32 -2.61581 0.00000 0.00000 -0.00000 0.00000 -2.61581 D33 -2.99542 -0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80094 0.00000 0.00000 -0.00000 0.00000 0.80094 D35 -0.50482 0.00000 0.00000 0.00000 0.00000 -0.50482 D36 -0.89807 0.00000 0.00000 0.00000 0.00000 -0.89806 D37 2.89829 0.00000 0.00000 -0.00000 0.00000 2.89829 D38 1.59253 0.00000 0.00000 -0.00000 0.00000 1.59253 D39 -0.03306 -0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 -0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 -0.00000 -0.00000 0.00000 0.00000 2.44362 D42 -0.10716 -0.00000 0.00000 0.00000 0.00000 -0.10715 D43 0.08074 0.00000 -0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 0.00000 -0.00000 -2.39861 D46 0.19780 0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87879 0.00000 0.00001 -0.00000 0.00001 -2.87879 D48 0.27921 0.00000 0.00001 -0.00000 0.00001 0.27921 D49 -0.25760 0.00000 0.00000 -0.00000 0.00000 -0.25759 D50 2.90040 0.00000 0.00000 -0.00000 0.00000 2.90041 D51 2.30481 0.00000 0.00001 -0.00000 0.00001 2.30482 D52 -0.82037 0.00000 0.00001 -0.00000 0.00001 -0.82037 D53 0.02712 -0.00000 -0.00001 0.00000 -0.00001 0.02711 D54 3.06911 -0.00000 -0.00001 0.00000 -0.00001 3.06910 D55 -2.54457 -0.00000 -0.00001 0.00001 -0.00000 -2.54458 D56 0.49741 -0.00000 -0.00001 0.00000 -0.00000 0.49741 D57 1.18260 -0.00000 -0.00001 0.00001 -0.00001 1.18259 D58 -2.05860 -0.00000 -0.00001 0.00000 -0.00001 -2.05860 D59 -0.23421 0.00000 -0.00000 0.00000 -0.00000 -0.23421 D60 -2.57215 0.00000 -0.00000 0.00000 -0.00000 -2.57215 D61 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05682 0.00000 0.00000 0.00000 0.00000 -0.05682 D63 3.12939 -0.00000 -0.00000 0.00000 -0.00000 3.12939 D64 -0.20668 0.00000 -0.00000 0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 -0.00000 -0.00000 2.91832 D67 -2.84725 -0.00000 -0.00000 0.00000 -0.00000 -2.84725 D68 0.46481 -0.00000 -0.00000 0.00000 -0.00000 0.46481 D69 0.48524 -0.00000 -0.00000 0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 0.00000 -0.00000 -2.48589 D71 -0.25182 0.00000 0.00000 -0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 -0.00000 0.00000 2.70798 D73 2.79025 0.00000 0.00001 -0.00000 0.00000 2.79025 D74 -0.24871 0.00000 0.00000 -0.00000 0.00000 -0.24871 D75 -0.05474 0.00000 0.00001 0.00001 0.00002 -0.05472 D76 3.07018 0.00000 0.00001 0.00000 0.00001 3.07020 D77 1.28107 0.00000 0.00001 0.00001 0.00002 1.28109 D78 -1.87719 0.00000 0.00001 0.00000 0.00001 -1.87718 D79 -2.67218 0.00000 0.00001 0.00001 0.00002 -2.67216 D80 0.45274 0.00000 0.00001 0.00001 0.00001 0.45276 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D83 -3.12191 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95249 0.00000 0.00001 0.00000 0.00001 -2.95248 D86 0.18967 0.00000 0.00001 0.00000 0.00001 0.18968 D87 0.19965 0.00000 0.00001 0.00000 0.00001 0.19966 D88 -2.94137 0.00000 0.00001 0.00000 0.00001 -2.94136 D89 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13206 D90 0.02180 0.00000 0.00000 0.00000 0.00000 0.02180 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12036 0.00000 0.00000 0.00000 0.00000 -3.12036 D93 3.13405 -0.00000 -0.00000 -0.00000 -0.00000 3.13405 D94 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D102 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00438 -0.00000 -0.00000 -0.00000 -0.00000 -0.00438 D105 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 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 0.000016 0.000004 NO Predicted change in Energy=-2.099558D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721874 5.243732 7.310649 2 9 0 -1.084161 8.017522 3.886671 3 9 0 3.938033 9.708397 4.055888 4 8 0 3.114079 5.633783 4.849447 5 1 0 3.284099 5.418554 3.910698 6 7 0 5.212991 7.482207 0.928315 7 7 0 4.354705 6.046538 2.436301 8 7 0 4.959626 7.083845 3.063261 9 7 0 2.065451 7.505606 8.473207 10 7 0 -0.534481 9.408746 15.376945 11 6 0 4.530714 6.334532 1.159199 12 6 0 5.460288 7.926960 2.149597 13 6 0 4.959984 7.156806 4.514370 14 6 0 3.561074 6.918522 5.052945 15 6 0 2.448772 8.030812 4.953248 16 6 0 1.090582 7.559665 4.614055 17 6 0 0.150213 8.435749 4.211159 18 6 0 0.392243 9.854556 4.357352 19 6 0 1.681757 10.263507 4.334158 20 6 0 2.691204 9.395240 4.469515 21 6 0 3.116243 7.540153 6.305745 22 6 0 2.335022 6.873573 7.367707 23 6 0 1.062654 5.467352 8.877225 24 6 0 1.343748 6.721188 9.345032 25 6 0 0.941892 7.282058 10.649756 26 6 0 0.408273 6.470584 11.658917 27 6 0 0.024795 7.012427 12.875034 28 6 0 0.177337 8.385453 13.100731 29 6 0 0.715970 9.205972 12.103619 30 6 0 1.093848 8.652896 10.890196 31 6 0 -0.216254 8.951391 14.359598 32 1 0 4.153982 5.693324 0.375723 33 1 0 5.983944 8.833255 2.413887 34 1 0 0.855408 6.507604 4.707261 35 1 0 -0.445306 10.491093 4.637825 36 1 0 3.761095 8.312993 6.711192 37 1 0 0.503722 4.675682 9.354149 38 1 0 0.298513 5.402877 11.505280 39 1 0 -0.386084 6.376934 13.651065 40 1 0 0.834753 10.268854 12.280638 41 1 0 1.511364 9.282099 10.113439 42 1 0 5.357512 8.124303 4.806919 43 1 0 5.603524 6.368654 4.913085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224115 0.000000 3 F 5.952988 5.301898 0.000000 4 O 2.854451 4.922841 4.232152 0.000000 5 H 3.745768 5.083002 4.341826 0.977998 0.000000 6 N 7.611364 6.978005 4.045139 4.816365 4.107785 7 N 5.597818 5.964026 4.025653 2.744593 1.927279 8 N 5.648837 6.170666 2.986173 2.949438 2.509728 9 N 2.566254 5.587345 5.279352 4.211291 5.163078 10 N 9.354336 11.587236 12.176186 11.763951 12.727057 11 C 6.849800 6.465166 4.486094 4.014453 3.156550 12 C 6.914616 6.771664 3.020715 4.248828 3.758906 13 C 4.686618 6.137306 2.786611 2.416452 2.488881 14 C 3.359287 4.913879 2.986574 1.375416 1.905609 15 C 3.722034 3.690444 2.416081 2.489810 2.934037 16 C 3.610222 2.338424 3.610620 2.803386 3.144930 17 C 4.718680 1.343088 3.998915 4.128308 4.360617 18 C 5.634677 2.403331 3.561582 5.046332 5.314173 19 C 5.836031 3.590960 2.340163 4.873542 5.120584 20 C 5.123150 4.060935 1.350458 3.804173 4.059289 21 C 2.868388 4.870646 3.230863 2.398969 3.203998 22 C 1.742294 5.011691 4.644784 2.913013 3.868945 23 C 1.714274 6.001484 7.035592 4.523167 5.440917 24 C 2.542552 6.113013 6.605209 4.952455 5.915556 25 C 3.989083 7.098248 7.638265 6.409274 7.373838 26 C 4.705119 8.064006 8.986028 7.374992 8.331388 27 C 6.080357 9.112116 10.017935 8.709442 9.670719 28 C 6.766170 9.307291 9.884443 9.180405 10.144514 29 C 6.299504 8.495358 8.683323 8.434125 9.384230 30 C 4.982968 7.361846 7.477382 7.048902 7.998222 31 C 8.196997 10.550241 11.135422 10.608516 11.572075 32 H 7.362777 6.720625 5.450784 4.593381 3.650787 33 H 7.418099 7.265852 2.765463 4.940110 4.603236 34 H 3.020889 2.591360 4.491318 2.425979 2.778324 35 H 6.274987 2.662878 4.490537 6.025567 6.337809 36 H 3.733382 5.616202 3.004846 3.326092 4.055622 37 H 2.445908 6.601711 8.074297 5.293794 6.157394 38 H 4.432404 8.172598 9.342219 7.230549 8.160370 39 H 6.777058 9.925837 11.039206 9.501153 10.452918 40 H 7.123176 8.899967 8.808575 9.049962 9.979008 41 H 4.920199 6.863566 6.539448 6.602160 7.519545 42 H 5.271074 6.507950 2.255731 3.352236 3.524674 43 H 4.699039 6.964009 3.829168 2.596425 2.699482 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175142 6.619198 6.149931 0.000000 10 N 15.668691 14.236180 13.682733 7.618608 0.000000 11 C 1.354978 1.320950 2.090666 7.806641 15.402963 12 C 1.323061 2.200113 1.340256 7.189610 14.597797 13 C 3.609666 2.432576 1.452942 4.916541 12.379657 14 C 4.478743 2.870022 2.437647 3.778855 11.382432 15 C 4.913447 3.728934 3.282254 3.579509 10.929407 16 C 5.530364 4.205551 4.195339 3.980747 11.040821 17 C 6.108848 5.151330 5.125989 4.764279 11.228994 18 C 6.373848 5.821730 5.496589 5.025679 11.067475 19 C 5.639593 5.341286 4.740238 4.988483 11.295373 20 C 4.749653 4.256172 3.530699 4.471223 11.374412 21 C 5.772041 4.328656 3.757656 2.408994 9.955205 22 C 7.079471 5.392761 5.045891 1.301639 8.877445 23 C 9.190761 7.256621 7.183426 2.307229 7.767354 24 C 9.294693 7.566477 7.257186 1.377042 6.865470 25 C 10.620205 8.979679 8.586989 2.459619 5.389693 26 C 11.800615 10.040457 9.745574 3.737146 4.831699 27 C 13.033118 11.342319 10.983103 4.876842 3.509230 28 C 13.203840 11.689782 11.194431 5.074750 2.595180 29 C 12.168894 10.801826 10.209805 4.229922 3.509901 30 C 10.843289 9.428394 8.869446 2.846423 4.832565 31 C 14.561407 13.095680 12.565218 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556610 16.150006 33 H 2.150959 3.228113 2.128696 7.337070 14.521085 34 H 5.849685 4.197013 4.458632 4.079530 11.144083 35 H 7.404740 6.902237 6.580416 5.470575 10.793893 36 H 6.019956 4.874821 4.031710 2.575224 9.733854 37 H 10.052286 8.035292 8.076484 3.350153 7.730061 38 H 11.846851 9.955569 9.788734 4.091088 5.632998 39 H 13.944162 12.180114 11.881833 5.839019 3.491786 40 H 12.482372 11.275149 10.588622 4.862787 3.493093 41 H 10.065195 8.802947 8.150328 2.480585 5.648541 42 H 3.934049 3.307953 2.069108 4.966097 12.169257 43 H 4.155829 2.792448 2.085175 5.146366 12.506383 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054935 3.612947 1.517824 0.000000 15 C 4.648296 4.115881 2.694937 1.576180 0.000000 16 C 5.027075 5.030187 3.891594 2.589791 1.477061 17 C 5.737452 5.718898 4.986133 3.826820 2.449090 18 C 6.304418 5.854475 5.307237 4.375572 2.812551 19 C 5.799463 4.950662 4.520048 3.903513 2.440597 20 C 4.869283 3.899448 3.187469 2.689089 1.467800 21 C 5.471853 4.787246 2.599107 1.467585 1.586036 22 C 6.607359 6.172972 3.887439 2.619799 2.679879 23 C 8.505725 8.405345 6.089165 4.793027 4.887764 24 C 8.792845 8.376997 6.049977 4.835027 4.714229 25 C 10.190590 9.648031 7.335102 6.190038 5.939825 26 C 11.280829 10.866050 8.499031 7.333462 7.180803 27 C 12.570745 12.058853 9.709667 8.584822 8.346703 28 C 12.874718 12.167462 9.904993 8.852595 8.465617 29 C 11.940593 11.100764 8.933501 7.939713 7.450597 30 C 10.577294 9.797492 7.605027 6.570293 6.121287 31 C 14.269975 13.503952 11.266876 10.247661 9.819839 32 H 1.080236 3.137226 4.463162 4.871248 5.415287 33 H 3.151148 1.079554 2.875935 4.062158 4.426026 34 H 5.111416 5.455377 4.160074 2.758438 2.217990 35 H 7.357894 6.902325 6.352154 5.383927 3.811582 36 H 5.944009 4.883076 2.756833 2.175855 2.211828 37 H 9.280390 9.329733 7.031195 5.733941 5.865836 38 H 11.216991 10.979240 8.583612 7.387429 7.379618 39 H 13.424732 12.994861 10.614511 9.476342 9.296437 40 H 12.362258 11.380600 9.328307 8.420042 7.829721 41 H 9.898638 8.991839 6.910819 5.949488 5.391847 42 H 4.146412 2.666621 1.086123 2.177528 2.913919 43 H 3.904324 3.175799 1.092841 2.119792 3.566068 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412487 1.446708 0.000000 19 C 2.781832 2.387772 1.353006 0.000000 20 C 2.439716 2.728370 2.347077 1.338354 0.000000 21 C 2.639223 3.739882 4.070980 3.655347 2.644570 22 C 3.098702 4.144584 4.660782 4.595740 3.858133 23 C 4.749018 5.605007 6.334529 6.635197 6.124409 24 C 4.811370 5.542644 5.966600 6.145822 5.721614 25 C 6.043912 6.588877 6.820133 7.023049 6.761732 26 C 7.161126 7.706982 8.047632 8.346264 8.090296 27 C 8.347404 8.780906 8.986858 9.287712 9.134565 28 C 8.575525 8.889757 8.868548 9.090829 9.046386 29 C 7.677515 7.950110 7.780110 7.900357 7.887770 30 C 6.370644 6.748862 6.679393 6.776528 6.657910 31 C 9.930778 10.168137 10.061357 10.287543 10.318143 32 H 5.552576 6.185598 6.878946 6.532050 5.709906 33 H 5.514323 6.117238 6.007264 4.923604 3.922189 34 H 1.082048 2.112146 3.396917 3.863789 3.430031 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478093 4.393598 4.389321 3.711932 2.709436 37 H 5.579449 6.380707 7.197301 7.603411 7.135752 38 H 7.264165 7.900918 8.421348 8.772917 8.435990 39 H 9.232928 9.676682 9.953530 10.304668 10.143014 40 H 8.135211 8.303335 7.946441 7.991495 8.076092 41 H 5.778154 6.116040 5.891746 5.864493 5.767036 42 H 4.308445 5.250513 5.277289 4.279121 2.972932 43 H 4.677026 5.874026 6.294267 5.557454 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588804 2.539608 1.475930 0.000000 26 C 6.093729 4.721148 3.028613 2.508381 1.400587 27 C 7.279499 5.973866 4.409862 3.779599 2.421906 28 C 7.451413 6.309434 5.209329 4.270313 2.794513 29 C 6.492427 5.521800 4.950463 3.765376 2.422025 30 C 5.132784 4.136959 3.768383 2.486257 1.400036 31 C 8.829592 7.727411 6.620465 5.705549 4.229764 32 H 6.297050 7.320481 9.048917 9.455286 10.881055 33 H 5.004235 6.457191 8.793356 8.604244 9.780492 34 H 2.955112 3.066132 4.302752 4.668299 5.993373 35 H 4.916771 5.316853 6.744214 6.290524 6.954534 36 H 1.085129 2.129936 4.480062 3.913378 4.952073 37 H 4.931858 3.482863 1.080094 2.211294 2.943431 38 H 6.288300 4.840436 2.737653 2.738089 2.162678 39 H 8.220286 6.865250 5.071069 4.653252 3.404501 40 H 6.953443 6.157568 5.889786 4.632796 3.404733 41 H 4.484256 3.744122 4.035078 2.678957 2.147580 42 H 2.758803 4.154204 6.486338 6.218803 7.371962 43 H 3.081959 4.118643 6.094772 6.157282 7.448121 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914065 13.229626 13.600997 12.716217 11.343616 33 H 11.051737 12.176307 12.170696 11.035459 9.787408 34 H 6.966120 8.225405 8.627656 7.874436 6.548879 35 H 8.135652 8.953978 8.743122 7.664083 6.696275 36 H 6.254268 7.324231 7.326308 6.256873 4.969287 37 H 2.922796 4.252808 5.282595 5.303599 4.304175 38 H 1.084274 2.131150 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612760 9.734918 9.782114 8.715260 7.447449 43 H 8.515120 9.743166 10.027389 9.145618 7.828204 31 32 33 34 35 31 C 0.000000 32 H 15.008755 0.000000 33 H 13.459436 4.166778 0.000000 34 H 10.014399 5.505076 6.080304 0.000000 35 H 9.845609 7.895413 7.002112 4.191046 0.000000 36 H 8.644361 6.866964 4.866062 3.964618 5.170762 37 H 6.622279 9.745364 9.771666 5.007314 7.547408 38 H 4.583020 11.782022 11.258109 6.909676 8.579344 39 H 2.675573 14.046859 13.148571 9.030505 9.907992 40 H 2.676266 13.178762 11.221760 8.455973 7.752454 41 H 4.596075 10.709148 8.915634 6.111862 5.939071 42 H 11.090745 5.195540 2.573253 4.784620 6.269209 43 H 11.391969 4.810915 3.530576 4.754606 7.325204 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591019 2.279975 0.000000 39 H 8.313198 4.706326 2.453947 0.000000 40 H 6.588445 6.321195 4.956458 4.302970 0.000000 41 H 4.192343 4.776080 4.296114 4.955310 2.475529 42 H 2.492069 7.491966 8.824266 10.689299 8.995051 43 H 3.226172 6.971167 8.516624 10.593761 9.603831 41 42 43 41 H 0.000000 42 H 6.655261 0.000000 43 H 7.230326 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257201 0.0643492 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7267037813 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6925600732 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000005 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1217 239. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2149. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2819 1254. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001308 -0.000000257 -0.000000123 2 9 -0.000000254 -0.000001757 -0.000000043 3 9 -0.000001111 0.000001178 0.000000097 4 8 0.000001147 0.000000652 -0.000000051 5 1 0.000001293 0.000000758 -0.000000120 6 7 0.000000147 0.000002018 0.000000016 7 7 0.000000932 0.000001402 -0.000000054 8 7 0.000000363 0.000001791 0.000000029 9 7 0.000000067 -0.000000135 0.000000024 10 7 -0.000001116 -0.000001941 0.000000061 11 6 0.000000827 0.000001640 -0.000000008 12 6 -0.000000213 0.000002157 -0.000000015 13 6 0.000000209 0.000001692 0.000000051 14 6 0.000000449 0.000001049 0.000000012 15 6 -0.000000268 0.000000065 -0.000000019 16 6 0.000000050 -0.000000493 -0.000000002 17 6 -0.000000393 -0.000000984 0.000000048 18 6 -0.000001318 -0.000000892 0.000000117 19 6 -0.000001614 -0.000000122 0.000000133 20 6 -0.000001015 0.000000341 0.000000092 21 6 0.000000028 0.000000544 0.000000007 22 6 0.000000438 0.000000089 -0.000000054 23 6 0.000001161 -0.000000733 -0.000000127 24 6 0.000000510 -0.000000565 -0.000000026 25 6 0.000000122 -0.000000882 -0.000000026 26 6 0.000000567 -0.000001240 -0.000000081 27 6 0.000000237 -0.000001530 -0.000000066 28 6 -0.000000511 -0.000001408 0.000000020 29 6 -0.000000935 -0.000001050 0.000000057 30 6 -0.000000642 -0.000000784 0.000000035 31 6 -0.000000892 -0.000001690 0.000000051 32 1 0.000001187 0.000001438 -0.000000046 33 1 -0.000000681 0.000002407 0.000000102 34 1 0.000000659 -0.000000647 -0.000000074 35 1 -0.000001616 -0.000001429 0.000000091 36 1 -0.000000434 0.000000938 0.000000034 37 1 0.000001643 -0.000001065 -0.000000149 38 1 0.000001177 -0.000001266 -0.000000130 39 1 0.000000600 -0.000001771 -0.000000092 40 1 -0.000001563 -0.000001013 0.000000116 41 1 -0.000000985 -0.000000523 0.000000081 42 1 -0.000000284 0.000001938 0.000000051 43 1 0.000000725 0.000002079 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002407 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000060 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 39 DE= 3.09D-11 DEPred=-2.10D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 4.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00158 0.00181 0.00309 0.01023 0.01085 Eigenvalues --- 0.01205 0.01437 0.01485 0.01592 0.01798 Eigenvalues --- 0.01870 0.01883 0.01944 0.02034 0.02094 Eigenvalues --- 0.02100 0.02151 0.02157 0.02179 0.02187 Eigenvalues --- 0.02201 0.02212 0.02223 0.02259 0.02370 Eigenvalues --- 0.02441 0.02482 0.02514 0.02541 0.02631 Eigenvalues --- 0.02819 0.03184 0.04674 0.05027 0.05206 Eigenvalues --- 0.05449 0.05825 0.06390 0.06455 0.06708 Eigenvalues --- 0.07737 0.08285 0.09173 0.10079 0.12144 Eigenvalues --- 0.12971 0.15379 0.15851 0.15960 0.15977 Eigenvalues --- 0.15998 0.16002 0.16007 0.16082 0.16173 Eigenvalues --- 0.16542 0.17652 0.18039 0.20174 0.20881 Eigenvalues --- 0.21995 0.22370 0.22829 0.22955 0.23813 Eigenvalues --- 0.23884 0.24224 0.24434 0.24688 0.24976 Eigenvalues --- 0.24998 0.25132 0.25505 0.25975 0.27998 Eigenvalues --- 0.28968 0.30201 0.30622 0.31352 0.32469 Eigenvalues --- 0.32736 0.33298 0.34414 0.34856 0.35018 Eigenvalues --- 0.35094 0.35158 0.35278 0.35367 0.35406 Eigenvalues --- 0.35439 0.35556 0.35627 0.35731 0.35774 Eigenvalues --- 0.35985 0.36165 0.36327 0.40258 0.40904 Eigenvalues --- 0.42039 0.42558 0.44004 0.45815 0.46556 Eigenvalues --- 0.46692 0.47877 0.48177 0.49026 0.49818 Eigenvalues --- 0.50838 0.51115 0.51886 0.52508 0.53399 Eigenvalues --- 0.55417 0.56604 0.56826 0.58188 0.60418 Eigenvalues --- 0.64419 0.66958 1.28552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-9.74803000D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51335 0.48665 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 -0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 -0.00000 0.00000 0.00000 2.55200 R5 1.84815 0.00000 -0.00000 0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 0.00000 0.00000 2.50022 R9 2.55987 0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 0.00000 0.00000 2.86827 R19 2.05247 0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 -0.00000 0.00000 0.00000 2.97855 R22 2.77333 -0.00000 0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 -0.00000 0.00000 0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 -0.00000 0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 0.00000 -0.00000 2.04716 A1 1.55417 -0.00000 0.00000 -0.00000 0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 -0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94943 0.00000 0.00000 -0.00000 0.00000 1.94943 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 0.00000 -0.00000 0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 0.00000 -0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 -0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 0.00000 -0.00000 0.00000 1.87555 A20 1.90564 0.00000 -0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11270 A26 2.02454 0.00000 0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09809 0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 -0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 -0.00000 0.00000 0.00000 2.08389 A37 2.04220 -0.00000 -0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 0.00000 0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 0.00000 0.00000 -0.00000 -0.00000 2.11885 A41 2.05894 0.00000 0.00000 -0.00000 -0.00000 2.05894 A42 2.11175 0.00000 0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 -0.00000 0.00000 2.12945 A47 1.92664 0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94661 -0.00000 -0.00000 0.00000 -0.00000 1.94661 A49 1.99233 -0.00000 -0.00000 0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24897 0.00000 0.00000 0.00000 0.00000 2.24897 A55 1.99704 -0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 0.00000 -0.00000 2.07819 A57 2.20791 0.00000 0.00000 0.00000 0.00000 2.20791 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 0.00000 -0.00000 2.08788 A60 2.07706 0.00000 -0.00000 -0.00000 -0.00000 2.07706 A61 2.10750 -0.00000 0.00000 -0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 0.00000 -0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09703 -0.00000 -0.00000 0.00000 -0.00000 2.09703 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 -0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00666 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13244 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84934 -0.00000 0.00000 0.00000 0.00000 -0.84933 D6 1.68032 0.00000 0.00000 0.00000 0.00000 1.68033 D7 2.90251 0.00000 0.00000 0.00000 0.00000 2.90251 D8 -0.00796 0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11801 0.00000 -0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01967 -0.00000 0.00000 0.00000 0.00000 0.01967 D20 -0.84166 -0.00000 -0.00000 -0.00001 -0.00001 -0.84167 D21 -2.99532 -0.00000 -0.00000 -0.00001 -0.00001 -2.99533 D22 1.21492 -0.00000 -0.00000 -0.00001 -0.00001 1.21491 D23 2.27161 -0.00000 -0.00000 -0.00001 -0.00001 2.27160 D24 0.11796 -0.00000 -0.00000 -0.00001 -0.00001 0.11794 D25 -1.95499 -0.00000 -0.00000 -0.00001 -0.00001 -1.95500 D26 -0.00365 -0.00000 -0.00000 0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 -0.00000 0.00000 0.00000 1.17678 D31 -1.31005 -0.00000 -0.00000 0.00000 0.00000 -1.31005 D32 -2.61581 -0.00000 -0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 -0.00000 -0.00000 0.00000 0.00000 -2.99542 D34 0.80094 -0.00000 -0.00000 0.00000 0.00000 0.80094 D35 -0.50482 -0.00000 -0.00000 0.00000 0.00000 -0.50482 D36 -0.89806 -0.00000 -0.00000 0.00000 0.00000 -0.89806 D37 2.89829 -0.00000 -0.00000 0.00000 0.00000 2.89829 D38 1.59253 -0.00000 -0.00000 0.00000 0.00000 1.59254 D39 -0.03306 0.00000 -0.00000 -0.00000 -0.00000 -0.03306 D40 -2.58384 0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44362 0.00000 -0.00000 -0.00000 -0.00000 2.44362 D42 -0.10715 0.00000 -0.00000 -0.00000 -0.00000 -0.10716 D43 0.08074 -0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39861 -0.00000 0.00000 -0.00000 0.00000 -2.39861 D46 0.19780 -0.00000 0.00000 -0.00000 0.00000 0.19780 D47 -2.87879 -0.00000 -0.00000 0.00001 0.00000 -2.87878 D48 0.27921 -0.00000 -0.00000 0.00001 0.00000 0.27921 D49 -0.25759 -0.00000 -0.00000 0.00001 0.00000 -0.25759 D50 2.90041 -0.00000 -0.00000 0.00000 0.00000 2.90041 D51 2.30482 -0.00000 -0.00000 0.00001 0.00000 2.30482 D52 -0.82037 -0.00000 -0.00000 0.00001 0.00000 -0.82036 D53 0.02711 0.00000 0.00000 -0.00001 -0.00001 0.02710 D54 3.06910 0.00000 0.00000 -0.00001 -0.00000 3.06910 D55 -2.54458 -0.00000 0.00000 -0.00001 -0.00001 -2.54459 D56 0.49741 0.00000 0.00000 -0.00001 -0.00000 0.49741 D57 1.18259 -0.00000 0.00000 -0.00001 -0.00001 1.18258 D58 -2.05860 -0.00000 0.00000 -0.00001 -0.00001 -2.05861 D59 -0.23421 -0.00000 0.00000 -0.00000 -0.00000 -0.23422 D60 -2.57215 -0.00000 0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05682 -0.00000 -0.00000 0.00000 0.00000 -0.05682 D63 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91832 -0.00000 0.00000 -0.00000 -0.00000 2.91832 D67 -2.84725 0.00000 0.00000 -0.00000 -0.00000 -2.84725 D68 0.46481 0.00000 0.00000 -0.00000 -0.00000 0.46481 D69 0.48524 0.00000 0.00000 -0.00000 -0.00000 0.48524 D70 -2.48589 0.00000 0.00000 -0.00000 -0.00000 -2.48589 D71 -0.25182 0.00000 -0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 -0.00000 0.00000 0.00000 2.70799 D73 2.79025 0.00000 -0.00000 0.00001 0.00001 2.79026 D74 -0.24871 -0.00000 -0.00000 0.00000 0.00000 -0.24871 D75 -0.05472 -0.00000 -0.00001 -0.00000 -0.00001 -0.05473 D76 3.07020 -0.00000 -0.00001 -0.00000 -0.00001 3.07019 D77 1.28109 -0.00000 -0.00001 -0.00000 -0.00001 1.28108 D78 -1.87718 -0.00000 -0.00001 -0.00000 -0.00001 -1.87719 D79 -2.67216 -0.00000 -0.00001 -0.00000 -0.00001 -2.67217 D80 0.45276 -0.00000 -0.00001 -0.00000 -0.00001 0.45275 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95248 -0.00000 -0.00000 -0.00000 -0.00001 -2.95249 D86 0.18968 -0.00000 -0.00000 -0.00000 -0.00001 0.18967 D87 0.19966 -0.00000 -0.00000 -0.00000 -0.00001 0.19965 D88 -2.94136 -0.00000 -0.00000 -0.00000 -0.00001 -2.94137 D89 -3.13206 -0.00000 -0.00000 0.00000 -0.00000 -3.13206 D90 0.02180 -0.00000 -0.00000 -0.00000 -0.00000 0.02180 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12036 -0.00000 -0.00000 -0.00000 -0.00000 -3.12036 D93 3.13405 0.00000 0.00000 0.00000 0.00000 3.13405 D94 -0.00636 0.00000 0.00000 -0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D105 0.00335 0.00000 -0.00000 0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.387149D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721863 5.243736 7.310646 2 9 0 -1.084157 8.017511 3.886650 3 9 0 3.938034 9.708401 4.055902 4 8 0 3.114083 5.633784 4.849450 5 1 0 3.284108 5.418552 3.910703 6 7 0 5.212980 7.482213 0.928318 7 7 0 4.354717 6.046533 2.436307 8 7 0 4.959627 7.083848 3.063265 9 7 0 2.065450 7.505606 8.473208 10 7 0 -0.534466 9.408743 15.376953 11 6 0 4.530718 6.334530 1.159204 12 6 0 5.460275 7.926969 2.149600 13 6 0 4.959985 7.156809 4.514373 14 6 0 3.561075 6.918523 5.052948 15 6 0 2.448770 8.030811 4.953246 16 6 0 1.090583 7.559661 4.614048 17 6 0 0.150215 8.435741 4.211144 18 6 0 0.392240 9.854549 4.357333 19 6 0 1.681753 10.263505 4.334148 20 6 0 2.691200 9.395239 4.469514 21 6 0 3.116240 7.540154 6.305745 22 6 0 2.335018 6.873575 7.367707 23 6 0 1.062644 5.467356 8.877222 24 6 0 1.343744 6.721190 9.345032 25 6 0 0.941892 7.282058 10.649758 26 6 0 0.408262 6.470586 11.658914 27 6 0 0.024787 7.012428 12.875033 28 6 0 0.177344 8.385451 13.100737 29 6 0 0.715988 9.205969 12.103628 30 6 0 1.093863 8.652894 10.890204 31 6 0 -0.216243 8.951389 14.359605 32 1 0 4.153992 5.693318 0.375729 33 1 0 5.983920 8.833271 2.413888 34 1 0 0.855410 6.507599 4.707256 35 1 0 -0.445313 10.491085 4.637796 36 1 0 3.761088 8.312998 6.711192 37 1 0 0.503710 4.675687 9.354144 38 1 0 0.298490 5.402881 11.505272 39 1 0 -0.386100 6.376937 13.651061 40 1 0 0.834782 10.268849 12.280653 41 1 0 1.511386 9.282096 10.113450 42 1 0 5.357512 8.124306 4.806922 43 1 0 5.603526 6.368659 4.913090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224110 0.000000 3 F 5.952982 5.301901 0.000000 4 O 2.854452 4.922840 4.232153 0.000000 5 H 3.745768 5.083001 4.341832 0.977998 0.000000 6 N 7.611359 6.977980 4.045143 4.816362 4.107781 7 N 5.597819 5.964025 4.025666 2.744594 1.927280 8 N 5.648838 6.170657 2.986178 2.949437 2.509726 9 N 2.566254 5.587359 5.279344 4.211291 5.163078 10 N 9.354336 11.587266 12.176175 11.763951 12.727058 11 C 6.849798 6.465153 4.486105 4.014451 3.156549 12 C 6.914612 6.771642 3.020713 4.248825 3.758902 13 C 4.686621 6.137303 2.786610 2.416451 2.488879 14 C 3.359288 4.913878 2.986572 1.375416 1.905609 15 C 3.722031 3.690443 2.416080 2.489810 2.934039 16 C 3.610216 2.338424 3.610621 2.803385 3.144931 17 C 4.718675 1.343088 3.998916 4.128307 4.360617 18 C 5.634674 2.403331 3.561582 5.046331 5.314174 19 C 5.836028 3.590961 2.340163 4.873543 5.120587 20 C 5.123146 4.060934 1.350459 3.804173 4.059292 21 C 2.868388 4.870649 3.230856 2.398968 3.203998 22 C 1.742294 5.011696 4.644777 2.913012 3.868945 23 C 1.714274 6.001487 7.035584 4.523167 5.440918 24 C 2.542552 6.113026 6.605200 4.952455 5.915557 25 C 3.989083 7.098267 7.638255 6.409274 7.373838 26 C 4.705119 8.064017 8.986019 7.374992 8.331389 27 C 6.080357 9.112133 10.017926 8.709442 9.670719 28 C 6.766170 9.307317 9.884433 9.180405 10.144515 29 C 6.299504 8.495392 8.683312 8.434125 9.384231 30 C 4.982968 7.361877 7.477371 7.048902 7.998223 31 C 8.196997 10.550269 11.135411 10.608516 11.572076 32 H 7.362775 6.720613 5.450798 4.593380 3.650786 33 H 7.418094 7.265824 2.765450 4.940106 4.603232 34 H 3.020883 2.591360 4.491320 2.425979 2.778326 35 H 6.274986 2.662877 4.490537 6.025568 6.337810 36 H 3.733383 5.616204 3.004834 3.326092 4.055622 37 H 2.445907 6.601711 8.074290 5.293795 6.157395 38 H 4.432404 8.172601 9.342211 7.230549 8.160370 39 H 6.777058 9.925849 11.039196 9.501153 10.452918 40 H 7.123176 8.900007 8.808564 9.049962 9.979010 41 H 4.920199 6.863603 6.539438 6.602159 7.519546 42 H 5.271077 6.507948 2.255727 3.352236 3.524673 43 H 4.699046 6.964007 3.829166 2.596424 2.699478 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175137 6.619200 6.149930 0.000000 10 N 15.668685 14.236182 13.682731 7.618608 0.000000 11 C 1.354978 1.320950 2.090666 7.806640 15.402962 12 C 1.323061 2.200114 1.340256 7.189604 14.597789 13 C 3.609666 2.432575 1.452942 4.916540 12.379654 14 C 4.478739 2.870025 2.437646 3.778855 11.382431 15 C 4.913437 3.728938 3.282252 3.579512 10.929412 16 C 5.530349 4.205553 4.195334 3.980755 11.040834 17 C 6.108826 5.151330 5.125982 4.764291 11.229016 18 C 6.373825 5.821730 5.496582 5.025693 11.067499 19 C 5.639577 5.341291 4.740235 4.988491 11.295387 20 C 4.749643 4.256178 3.530698 4.471224 11.374415 21 C 5.772036 4.328658 3.757655 2.408993 9.955204 22 C 7.079466 5.392763 5.045891 1.301639 8.877445 23 C 9.190756 7.256623 7.183427 2.307229 7.767354 24 C 9.294688 7.566479 7.257185 1.377042 6.865470 25 C 10.620200 8.979681 8.586988 2.459619 5.389693 26 C 11.800610 10.040459 9.745574 3.737146 4.831699 27 C 13.033113 11.342321 10.983102 4.876842 3.509230 28 C 13.203834 11.689784 11.194429 5.074750 2.595180 29 C 12.168888 10.801828 10.209801 4.229921 3.509901 30 C 10.843283 9.428396 8.869443 2.846422 4.832565 31 C 14.561401 13.095682 12.565216 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556610 16.150008 33 H 2.150959 3.228113 2.128696 7.337061 14.521073 34 H 5.849672 4.197015 4.458629 4.079536 11.144094 35 H 7.404716 6.902237 6.580410 5.470594 10.793929 36 H 6.019953 4.874823 4.031710 2.575222 9.733850 37 H 10.052282 8.035294 8.076485 3.350153 7.730061 38 H 11.846847 9.955571 9.788735 4.091089 5.632998 39 H 13.944157 12.180115 11.881833 5.839019 3.491786 40 H 12.482366 11.275151 10.588618 4.862786 3.493093 41 H 10.065189 8.802949 8.150324 2.480584 5.648541 42 H 3.934049 3.307954 2.069108 4.966096 12.169253 43 H 4.155831 2.792444 2.085175 5.146365 12.506378 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536847 0.000000 14 C 4.054934 3.612943 1.517824 0.000000 15 C 4.648294 4.115870 2.694938 1.576181 0.000000 16 C 5.027069 5.030172 3.891592 2.589791 1.477061 17 C 5.737442 5.718877 4.986131 3.826820 2.449089 18 C 6.304408 5.854454 5.307235 4.375573 2.812551 19 C 5.799459 4.950645 4.520049 3.903515 2.440598 20 C 4.869284 3.899436 3.187470 2.689089 1.467799 21 C 5.471852 4.787241 2.599108 1.467585 1.586037 22 C 6.607358 6.172967 3.887439 2.619799 2.679880 23 C 8.505723 8.405341 6.089167 4.793028 4.887763 24 C 8.792843 8.376991 6.049977 4.835027 4.714231 25 C 10.190589 9.648025 7.335101 6.190038 5.939828 26 C 11.280827 10.866046 8.499032 7.333462 7.180805 27 C 12.570744 12.058849 9.709667 8.584822 8.346705 28 C 12.874717 12.167455 9.904991 8.852594 8.465621 29 C 11.940592 11.100756 8.933496 7.939712 7.450603 30 C 10.577293 9.797484 7.605023 6.570292 6.121292 31 C 14.269974 13.503945 11.266873 10.247660 9.819844 32 H 1.080236 3.137226 4.463161 4.871248 5.415286 33 H 3.151148 1.079553 2.875935 4.062151 4.426011 34 H 5.111410 5.455364 4.160073 2.758438 2.217990 35 H 7.357883 6.902302 6.352154 5.383929 3.811584 36 H 5.944009 4.883071 2.756835 2.175854 2.211828 37 H 9.280388 9.329729 7.031197 5.733942 5.865835 38 H 11.216989 10.979238 8.583616 7.387430 7.379618 39 H 13.424730 12.994857 10.614513 9.476342 9.296438 40 H 12.362258 11.380590 9.328300 8.420040 7.829729 41 H 9.898638 8.991830 6.910812 5.949486 5.391855 42 H 4.146412 2.666621 1.086123 2.177528 2.913920 43 H 3.904323 3.175804 1.092841 2.119792 3.566069 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412487 1.446707 0.000000 19 C 2.781834 2.387773 1.353006 0.000000 20 C 2.439716 2.728369 2.347076 1.338354 0.000000 21 C 2.639224 3.739884 4.070983 3.655350 2.644569 22 C 3.098705 4.144589 4.660787 4.595744 3.858132 23 C 4.749018 5.605009 6.334531 6.635198 6.124406 24 C 4.811376 5.542654 5.966610 6.145828 5.721613 25 C 6.043920 6.588892 6.820149 7.023058 6.761733 26 C 7.161130 7.706991 8.047642 8.346269 8.090295 27 C 8.347410 8.780918 8.986872 9.287720 9.134566 28 C 8.575536 8.889776 8.868570 9.090841 9.046388 29 C 7.677530 7.950136 7.780138 7.900373 7.887774 30 C 6.370659 6.748886 6.679419 6.776543 6.657914 31 C 9.930790 10.168158 10.061381 10.287556 10.318145 32 H 5.552572 6.185590 6.878938 6.532049 5.709909 33 H 5.514303 6.117212 6.007235 4.923577 3.922169 34 H 1.082048 2.112146 3.396917 3.863791 3.430031 35 H 3.309500 2.182000 1.088730 2.160649 3.326697 36 H 3.478093 4.393599 4.389324 3.711934 2.709433 37 H 5.579448 6.380707 7.197302 7.603411 7.135748 38 H 7.264164 7.900920 8.421352 8.772919 8.435987 39 H 9.232932 9.676691 9.953540 10.304673 10.143014 40 H 8.135230 8.303366 7.946476 7.991515 8.076098 41 H 5.778173 6.116071 5.891780 5.864513 5.767042 42 H 4.308446 5.250513 5.277290 4.279122 2.972933 43 H 4.677025 5.874024 6.294266 5.557455 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093729 4.721149 3.028613 2.508382 1.400587 27 C 7.279499 5.973866 4.409862 3.779599 2.421906 28 C 7.451412 6.309434 5.209329 4.270313 2.794513 29 C 6.492426 5.521800 4.950464 3.765376 2.422025 30 C 5.132783 4.136958 3.768384 2.486257 1.400036 31 C 8.829591 7.727411 6.620465 5.705549 4.229764 32 H 6.297049 7.320480 9.048916 9.455285 10.881055 33 H 5.004227 6.457183 8.793351 8.604236 9.780484 34 H 2.955112 3.066134 4.302751 4.668304 5.993380 35 H 4.916778 5.316863 6.744221 6.290541 6.954558 36 H 1.085129 2.129936 4.480062 3.913377 4.952071 37 H 4.931858 3.482863 1.080094 2.211294 2.943432 38 H 6.288301 4.840437 2.737652 2.738089 2.162679 39 H 8.220287 6.865251 5.071068 4.653252 3.404501 40 H 6.953441 6.157567 5.889787 4.632796 3.404733 41 H 4.484254 3.744122 4.035079 2.678957 2.147580 42 H 2.758805 4.154205 6.486340 6.218803 7.371961 43 H 3.081961 4.118644 6.094776 6.157283 7.448120 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914064 13.229625 13.600997 12.716218 11.343618 33 H 11.051730 12.176300 12.170686 11.035446 9.787396 34 H 6.966123 8.225410 8.627666 7.874450 6.548892 35 H 8.135669 8.954000 8.743155 7.664124 6.696313 36 H 6.254269 7.324230 7.326305 6.256868 4.969281 37 H 2.922796 4.252808 5.282596 5.303601 4.304176 38 H 1.084274 2.131150 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612761 9.734918 9.782110 8.715254 7.447444 43 H 8.515122 9.743167 10.027386 9.145611 7.828198 31 32 33 34 35 31 C 0.000000 32 H 15.008756 0.000000 33 H 13.459425 4.166778 0.000000 34 H 10.014409 5.505073 6.080288 0.000000 35 H 9.845644 7.895403 7.002082 4.191046 0.000000 36 H 8.644358 6.866964 4.866055 3.964617 5.170768 37 H 6.622280 9.745362 9.771661 5.007311 7.547413 38 H 4.583020 11.782020 11.258106 6.909673 8.579353 39 H 2.675573 14.046858 13.148566 9.030507 9.908010 40 H 2.676266 13.178765 11.221744 8.455990 7.752502 41 H 4.596075 10.709150 8.915618 6.111879 5.939117 42 H 11.090741 5.195540 2.573253 4.784620 6.269212 43 H 11.391964 4.810912 3.530583 4.754606 7.325205 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591022 2.279973 0.000000 39 H 8.313199 4.706326 2.453947 0.000000 40 H 6.588437 6.321196 4.956458 4.302970 0.000000 41 H 4.192334 4.776082 4.296114 4.955310 2.475529 42 H 2.492071 7.491969 8.824270 10.689301 8.995042 43 H 3.226175 6.971172 8.516631 10.593763 9.603821 41 42 43 41 H 0.000000 42 H 6.655253 0.000000 43 H 7.230316 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257199 0.0643492 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7267155402 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6925718306 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000001 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2684. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1797 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3131 1139. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001340 -0.000000316 -0.000000106 2 9 -0.000000153 -0.000001708 0.000000019 3 9 -0.000001227 0.000001113 0.000000015 4 8 0.000001183 0.000000620 -0.000000094 5 1 0.000001270 0.000000811 -0.000000051 6 7 0.000000220 0.000001987 0.000000073 7 7 0.000000810 0.000001512 -0.000000072 8 7 0.000000328 0.000001799 0.000000014 9 7 0.000000014 -0.000000125 0.000000033 10 7 -0.000001120 -0.000001968 -0.000000022 11 6 0.000000792 0.000001607 -0.000000026 12 6 -0.000000105 0.000002116 -0.000000003 13 6 0.000000268 0.000001747 0.000000020 14 6 0.000000300 0.000000799 -0.000000067 15 6 -0.000000089 0.000000257 0.000000161 16 6 -0.000000033 -0.000000500 -0.000000088 17 6 -0.000000555 -0.000001207 -0.000000050 18 6 -0.000001192 -0.000000647 0.000000075 19 6 -0.000001584 -0.000000434 0.000000144 20 6 -0.000000991 0.000000638 0.000000081 21 6 0.000000050 0.000000667 -0.000000016 22 6 0.000000378 0.000000084 -0.000000031 23 6 0.000001240 -0.000000687 -0.000000089 24 6 0.000000440 -0.000000600 -0.000000042 25 6 0.000000140 -0.000000872 -0.000000039 26 6 0.000000619 -0.000001209 -0.000000116 27 6 0.000000268 -0.000001639 -0.000000077 28 6 -0.000000501 -0.000001468 -0.000000079 29 6 -0.000000935 -0.000000991 -0.000000070 30 6 -0.000000659 -0.000000840 0.000000014 31 6 -0.000000954 -0.000001572 0.000000338 32 1 0.000001162 0.000001435 -0.000000062 33 1 -0.000000643 0.000002379 0.000000103 34 1 0.000000651 -0.000000701 -0.000000088 35 1 -0.000001653 -0.000001430 0.000000188 36 1 -0.000000398 0.000000922 0.000000082 37 1 0.000001667 -0.000001056 -0.000000151 38 1 0.000001220 -0.000001270 -0.000000105 39 1 0.000000628 -0.000001772 -0.000000052 40 1 -0.000001618 -0.000000983 0.000000122 41 1 -0.000001027 -0.000000521 0.000000075 42 1 -0.000000279 0.000001950 0.000000061 43 1 0.000000728 0.000002076 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002379 RMS 0.000000901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000057 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 40 DE= -1.64D-11 DEPred=-1.39D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 4.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00163 0.00266 0.00389 0.00973 0.01082 Eigenvalues --- 0.01214 0.01422 0.01501 0.01588 0.01799 Eigenvalues --- 0.01875 0.01884 0.01944 0.02016 0.02092 Eigenvalues --- 0.02100 0.02127 0.02152 0.02158 0.02187 Eigenvalues --- 0.02198 0.02212 0.02223 0.02249 0.02356 Eigenvalues --- 0.02468 0.02491 0.02501 0.02548 0.02636 Eigenvalues --- 0.02856 0.03187 0.04335 0.04696 0.05232 Eigenvalues --- 0.05462 0.05782 0.06390 0.06494 0.06633 Eigenvalues --- 0.07627 0.08280 0.09110 0.10001 0.12197 Eigenvalues --- 0.12977 0.15137 0.15837 0.15915 0.15960 Eigenvalues --- 0.15979 0.15998 0.16002 0.16008 0.16149 Eigenvalues --- 0.16526 0.17607 0.18083 0.20198 0.20894 Eigenvalues --- 0.21975 0.22196 0.22801 0.22965 0.23822 Eigenvalues --- 0.23870 0.24183 0.24411 0.24460 0.24972 Eigenvalues --- 0.25000 0.25125 0.25546 0.25970 0.27715 Eigenvalues --- 0.28980 0.29935 0.30432 0.31381 0.32416 Eigenvalues --- 0.32905 0.33287 0.34320 0.34803 0.35014 Eigenvalues --- 0.35070 0.35135 0.35274 0.35379 0.35408 Eigenvalues --- 0.35439 0.35516 0.35621 0.35722 0.35774 Eigenvalues --- 0.35986 0.36136 0.36422 0.40109 0.40750 Eigenvalues --- 0.42016 0.42559 0.43922 0.45818 0.46304 Eigenvalues --- 0.46666 0.47848 0.48265 0.48731 0.49738 Eigenvalues --- 0.50296 0.51103 0.51738 0.52448 0.53355 Eigenvalues --- 0.55263 0.56486 0.56749 0.58065 0.60423 Eigenvalues --- 0.64414 0.67065 1.28446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-6.15917692D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63057830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 -0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 0.00000 -0.00001 -0.00001 2.97854 R22 2.77333 0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79125 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 0.00000 -0.00000 -0.00000 2.27728 A8 1.94943 -0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 -0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92440 A16 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 -0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11270 0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 0.00001 0.00001 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 0.00000 -0.00000 -0.00000 1.95271 A29 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07615 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 0.00000 0.00000 0.00000 0.00000 2.09810 A32 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08389 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 0.00000 -0.00001 -0.00001 2.04220 A38 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00001 0.00001 2.11886 A41 2.05894 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 0.00000 -0.00001 -0.00001 2.10809 A44 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12945 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94661 0.00000 0.00000 -0.00000 -0.00000 1.94661 A49 1.99233 -0.00000 0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 -0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24897 -0.00000 0.00000 0.00000 0.00000 2.24897 A55 1.99704 0.00000 0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20791 -0.00000 0.00000 0.00000 0.00000 2.20791 A58 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07706 0.00000 0.00000 -0.00000 -0.00000 2.07706 A61 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09703 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00666 D2 3.13245 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84933 -0.00000 0.00000 -0.00002 -0.00002 -0.84935 D6 1.68033 0.00000 0.00000 -0.00001 -0.00001 1.68031 D7 2.90251 -0.00000 0.00000 -0.00001 -0.00001 2.90250 D8 -0.00796 -0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 0.00000 0.00000 0.00001 0.00001 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 -0.00001 -0.00001 -3.11982 D19 0.01967 -0.00000 0.00000 -0.00001 -0.00001 0.01966 D20 -0.84167 0.00000 0.00000 0.00003 0.00003 -0.84164 D21 -2.99533 0.00000 0.00000 0.00003 0.00003 -2.99530 D22 1.21491 0.00000 0.00000 0.00003 0.00003 1.21495 D23 2.27160 0.00000 0.00000 0.00005 0.00005 2.27165 D24 0.11794 0.00000 0.00000 0.00005 0.00005 0.11799 D25 -1.95500 0.00000 0.00000 0.00005 0.00005 -1.95495 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 -0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 0.00000 0.00000 0.00000 1.17678 D31 -1.31005 -0.00000 0.00000 -0.00001 -0.00001 -1.31006 D32 -2.61581 -0.00000 0.00000 -0.00001 -0.00001 -2.61582 D33 -2.99542 0.00000 0.00000 -0.00000 -0.00000 -2.99542 D34 0.80094 0.00000 0.00000 -0.00001 -0.00001 0.80093 D35 -0.50482 0.00000 0.00000 -0.00001 -0.00001 -0.50483 D36 -0.89806 0.00000 0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 -0.00001 -0.00001 2.89829 D38 1.59254 -0.00000 0.00000 -0.00001 -0.00001 1.59253 D39 -0.03306 0.00000 0.00000 0.00001 0.00001 -0.03306 D40 -2.58384 0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 0.00000 0.00000 0.00001 0.00001 2.44363 D42 -0.10716 0.00000 0.00000 0.00001 0.00001 -0.10715 D43 0.08074 0.00000 0.00000 -0.00000 -0.00000 0.08073 D44 2.67714 0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39861 0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 0.00000 0.00000 0.00000 0.00000 0.19781 D47 -2.87878 -0.00000 0.00000 -0.00003 -0.00003 -2.87881 D48 0.27921 -0.00000 0.00000 -0.00002 -0.00002 0.27919 D49 -0.25759 -0.00000 0.00000 -0.00002 -0.00002 -0.25761 D50 2.90041 -0.00000 0.00000 -0.00002 -0.00002 2.90039 D51 2.30482 -0.00000 0.00000 -0.00003 -0.00003 2.30479 D52 -0.82036 -0.00000 0.00000 -0.00003 -0.00003 -0.82039 D53 0.02710 0.00000 0.00000 0.00004 0.00004 0.02715 D54 3.06910 0.00000 0.00000 0.00003 0.00003 3.06912 D55 -2.54459 0.00000 0.00000 0.00004 0.00004 -2.54455 D56 0.49741 0.00000 0.00000 0.00002 0.00002 0.49743 D57 1.18258 0.00000 0.00000 0.00005 0.00005 1.18263 D58 -2.05861 0.00000 0.00000 0.00003 0.00003 -2.05858 D59 -0.23422 0.00000 0.00000 0.00001 0.00001 -0.23420 D60 -2.57215 0.00000 0.00000 0.00001 0.00001 -2.57214 D61 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05682 -0.00000 0.00000 -0.00000 -0.00000 -0.05682 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12940 D64 -0.20668 0.00000 0.00000 0.00001 0.00001 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91832 -0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84725 -0.00000 0.00000 0.00001 0.00001 -2.84724 D68 0.46481 0.00000 0.00000 0.00002 0.00002 0.46482 D69 0.48524 0.00000 0.00000 0.00001 0.00001 0.48525 D70 -2.48589 0.00000 0.00000 0.00002 0.00002 -2.48587 D71 -0.25182 -0.00000 0.00000 -0.00001 -0.00001 -0.25182 D72 2.70799 -0.00000 0.00000 -0.00001 -0.00001 2.70797 D73 2.79026 -0.00000 0.00000 -0.00002 -0.00002 2.79023 D74 -0.24871 -0.00000 0.00000 -0.00001 -0.00001 -0.24872 D75 -0.05473 0.00000 0.00000 0.00001 0.00001 -0.05473 D76 3.07019 0.00000 0.00000 0.00000 0.00000 3.07019 D77 1.28108 0.00000 0.00000 0.00000 0.00000 1.28108 D78 -1.87719 0.00000 0.00000 -0.00000 -0.00000 -1.87719 D79 -2.67217 0.00000 0.00000 0.00001 0.00001 -2.67216 D80 0.45275 0.00000 0.00000 0.00000 0.00000 0.45275 D81 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 0.00000 -0.00000 -0.00000 3.13898 D83 -3.12191 -0.00000 0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95249 0.00000 0.00000 0.00000 0.00000 -2.95249 D86 0.18967 0.00000 0.00000 0.00000 0.00000 0.18968 D87 0.19965 0.00000 0.00000 0.00000 0.00000 0.19965 D88 -2.94137 0.00000 0.00000 0.00000 0.00000 -2.94137 D89 -3.13206 -0.00000 0.00000 -0.00000 -0.00000 -3.13206 D90 0.02180 0.00000 0.00000 0.00000 0.00000 0.02180 D91 0.00896 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12036 0.00000 0.00000 0.00000 0.00000 -3.12036 D93 3.13405 -0.00000 0.00000 -0.00000 -0.00000 3.13405 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 -0.00000 0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D102 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D105 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.275251D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721871 5.243735 7.310644 2 9 0 -1.084182 8.017523 3.886702 3 9 0 3.938008 9.708391 4.055835 4 8 0 3.114079 5.633784 4.849445 5 1 0 3.284092 5.418558 3.910694 6 7 0 5.213041 7.482188 0.928316 7 7 0 4.354697 6.046549 2.436298 8 7 0 4.959632 7.083846 3.063261 9 7 0 2.065445 7.505609 8.473201 10 7 0 -0.534474 9.408745 15.376946 11 6 0 4.530733 6.334531 1.159197 12 6 0 5.460329 7.926943 2.149600 13 6 0 4.959980 7.156813 4.514370 14 6 0 3.561068 6.918526 5.052938 15 6 0 2.448765 8.030809 4.953239 16 6 0 1.090572 7.559662 4.614052 17 6 0 0.150196 8.435748 4.211179 18 6 0 0.392226 9.854555 4.357387 19 6 0 1.681739 10.263501 4.334172 20 6 0 2.691191 9.395238 4.469501 21 6 0 3.116235 7.540158 6.305738 22 6 0 2.335016 6.873577 7.367701 23 6 0 1.062653 5.467354 8.877221 24 6 0 1.343745 6.721190 9.345028 25 6 0 0.941892 7.282059 10.649753 26 6 0 0.408270 6.470586 11.658912 27 6 0 0.024794 7.012428 12.875030 28 6 0 0.177340 8.385453 13.100730 29 6 0 0.715975 9.205973 12.103618 30 6 0 1.093851 8.652897 10.890194 31 6 0 -0.216249 8.951391 14.359598 32 1 0 4.153998 5.693327 0.375718 33 1 0 5.984003 8.833227 2.413892 34 1 0 0.855402 6.507599 4.707247 35 1 0 -0.445316 10.491088 4.637890 36 1 0 3.761084 8.313002 6.711185 37 1 0 0.503724 4.675683 9.354146 38 1 0 0.298507 5.402879 11.505274 39 1 0 -0.386087 6.376935 13.651061 40 1 0 0.834760 10.268854 12.280639 41 1 0 1.511368 9.282100 10.113438 42 1 0 5.357502 8.124313 4.806916 43 1 0 5.603522 6.368667 4.913093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224099 0.000000 3 F 5.953000 5.301889 0.000000 4 O 2.854450 4.922853 4.232151 0.000000 5 H 3.745766 5.083012 4.341813 0.977998 0.000000 6 N 7.611376 6.978083 4.045128 4.816376 4.107796 7 N 5.597815 5.964043 4.025620 2.744592 1.927280 8 N 5.648839 6.170697 2.986161 2.949441 2.509733 9 N 2.566254 5.587323 5.279381 4.211291 5.163076 10 N 9.354337 11.587207 12.176224 11.763951 12.727057 11 C 6.849806 6.465216 4.486064 4.014459 3.156557 12 C 6.914626 6.771732 3.020721 4.248838 3.758916 13 C 4.686616 6.137318 2.786617 2.416452 2.488886 14 C 3.359287 4.913883 2.986578 1.375417 1.905608 15 C 3.722031 3.690446 2.416084 2.489808 2.934029 16 C 3.610217 2.338424 3.610614 2.803390 3.144927 17 C 4.718664 1.343088 3.998909 4.128315 4.360623 18 C 5.634656 2.403333 3.561582 5.046336 5.314178 19 C 5.836013 3.590956 2.340164 4.873539 5.120580 20 C 5.123149 4.060935 1.350458 3.804173 4.059283 21 C 2.868388 4.870638 3.230884 2.398970 3.203997 22 C 1.742294 5.011674 4.644805 2.913013 3.868944 23 C 1.714274 6.001461 7.035611 4.523166 5.440916 24 C 2.542552 6.112988 6.605235 4.952455 5.915554 25 C 3.989083 7.098221 7.638296 6.409274 7.373836 26 C 4.705119 8.063974 8.986057 7.374991 8.331387 27 C 6.080357 9.112084 10.017967 8.709441 9.670717 28 C 6.766171 9.307261 9.884479 9.180405 10.144513 29 C 6.299504 8.495333 8.683360 8.434125 9.384228 30 C 4.982968 7.361822 7.477417 7.048902 7.998220 31 C 8.196998 10.550211 11.135459 10.608517 11.572074 32 H 7.362783 6.720672 5.450747 4.593387 3.650793 33 H 7.418113 7.265933 2.765499 4.940123 4.603248 34 H 3.020893 2.591361 4.491310 2.425983 2.778316 35 H 6.274953 2.662885 4.490537 6.025566 6.337812 36 H 3.733382 5.616192 3.004879 3.326094 4.055623 37 H 2.445908 6.601688 8.074315 5.293793 6.157392 38 H 4.432404 8.172565 9.342245 7.230548 8.160368 39 H 6.777058 9.925803 11.039237 9.501152 10.452916 40 H 7.123176 8.899944 8.808614 9.049963 9.979007 41 H 4.920199 6.863546 6.539485 6.602160 7.519544 42 H 5.271072 6.507956 2.255746 3.352237 3.524677 43 H 4.699036 6.964021 3.829176 2.596426 2.699493 6 7 8 9 10 6 N 0.000000 7 N 2.252070 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175157 6.619194 6.149932 0.000000 10 N 15.668709 14.236176 13.682734 7.618608 0.000000 11 C 1.354978 1.320950 2.090667 7.806647 15.402970 12 C 1.323061 2.200113 1.340256 7.189624 14.597811 13 C 3.609666 2.432578 1.452942 4.916537 12.379652 14 C 4.478753 2.870017 2.437648 3.778856 11.382433 15 C 4.913471 3.728921 3.282257 3.579512 10.929414 16 C 5.530406 4.205548 4.195352 3.980746 11.040823 17 C 6.108917 5.151340 5.126016 4.764260 11.228973 18 C 6.373924 5.821741 5.496616 5.025648 11.067438 19 C 5.639649 5.341284 4.740254 4.988463 11.295356 20 C 4.749681 4.256158 3.530704 4.471228 11.374421 21 C 5.772055 4.328651 3.757658 2.408993 9.955205 22 C 7.079485 5.392756 5.045893 1.301639 8.877446 23 C 9.190775 7.256618 7.183427 2.307229 7.767355 24 C 9.294708 7.566473 7.257187 1.377042 6.865471 25 C 10.620221 8.979675 8.586990 2.459619 5.389694 26 C 11.800629 10.040453 9.745574 3.737146 4.831699 27 C 13.033133 11.342315 10.983103 4.876842 3.509230 28 C 13.203857 11.689777 11.194432 5.074750 2.595181 29 C 12.168911 10.801821 10.209805 4.229921 3.509902 30 C 10.843306 9.428389 8.869446 2.846422 4.832565 31 C 14.561424 13.095676 12.565219 6.476580 1.159929 32 H 2.151036 2.100246 3.131369 8.556614 16.150013 33 H 2.150959 3.228113 2.128696 7.337090 14.521106 34 H 5.849714 4.197004 4.458639 4.079539 11.144096 35 H 7.404823 6.902250 6.580442 5.470523 10.793828 36 H 6.019967 4.874817 4.031711 2.575223 9.733852 37 H 10.052300 8.035290 8.076485 3.350153 7.730062 38 H 11.846864 9.955567 9.788735 4.091089 5.632998 39 H 13.944176 12.180111 11.881833 5.839019 3.491786 40 H 12.482391 11.275144 10.588622 4.862786 3.493094 41 H 10.065213 8.802942 8.150328 2.480584 5.648542 42 H 3.934047 3.307952 2.069107 4.966093 12.169251 43 H 4.155821 2.792461 2.085175 5.146357 12.506369 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481032 2.536846 0.000000 14 C 4.054938 3.612959 1.517824 0.000000 15 C 4.648301 4.115908 2.694934 1.576176 0.000000 16 C 5.027094 5.030228 3.891599 2.589793 1.477063 17 C 5.737492 5.718961 4.986143 3.826822 2.449092 18 C 6.304461 5.854544 5.307243 4.375570 2.812551 19 C 5.799486 4.950718 4.520049 3.903506 2.440592 20 C 4.869287 3.899482 3.187469 2.689087 1.467801 21 C 5.471858 4.787261 2.599105 1.467587 1.586036 22 C 6.607365 6.172985 3.887436 2.619800 2.679879 23 C 8.505732 8.405357 6.089162 4.793028 4.887764 24 C 8.792851 8.377010 6.049974 4.835028 4.714232 25 C 10.190596 9.648045 7.335097 6.190039 5.939829 26 C 11.280835 10.866062 8.499027 7.333463 7.180806 27 C 12.570751 12.058866 9.709663 8.584823 8.346707 28 C 12.874725 12.167476 9.904988 8.852596 8.465622 29 C 11.940599 11.100779 8.933495 7.939714 7.450604 30 C 10.577301 9.797507 7.605022 6.570294 6.121293 31 C 14.269982 13.503966 11.266871 10.247663 9.819846 32 H 1.080236 3.137227 4.463164 4.871249 5.415287 33 H 3.151148 1.079554 2.875933 4.062174 4.426066 34 H 5.111426 5.455406 4.160077 2.758440 2.217992 35 H 7.357944 6.902396 6.352154 5.383918 3.811578 36 H 5.944012 4.883087 2.756832 2.175856 2.211829 37 H 9.280397 9.329744 7.031192 5.733942 5.865837 38 H 11.216997 10.979251 8.583610 7.387430 7.379620 39 H 13.424738 12.994873 10.614507 9.476343 9.296440 40 H 12.362265 11.380615 9.328300 8.420042 7.829729 41 H 9.898644 8.991856 6.910813 5.949488 5.391855 42 H 4.146411 2.666619 1.086123 2.177527 2.913915 43 H 3.904328 3.175787 1.092841 2.119792 3.566064 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781826 2.387767 1.353004 0.000000 20 C 2.439717 2.728371 2.347079 1.338353 0.000000 21 C 2.639222 3.739873 4.070962 3.655332 2.644571 22 C 3.098699 4.144568 4.660756 4.595721 3.858134 23 C 4.749015 5.604987 6.334501 6.635178 6.124411 24 C 4.811368 5.542623 5.966567 6.145802 5.721618 25 C 6.043911 6.588855 6.820098 7.023029 6.761738 26 C 7.161123 7.706957 8.047595 8.346242 8.090301 27 C 8.347402 8.780881 8.986820 9.287691 9.134571 28 C 8.575525 8.889734 8.868511 9.090810 9.046394 29 C 7.677517 7.950090 7.780075 7.900339 7.887778 30 C 6.370646 6.748843 6.679359 6.776510 6.657918 31 C 9.930779 10.168115 10.061321 10.287525 10.318151 32 H 5.552590 6.185634 6.878985 6.532068 5.709904 33 H 5.514375 6.117314 6.007350 4.923681 3.922243 34 H 1.082048 2.112146 3.396918 3.863783 3.430030 35 H 3.309498 2.182003 1.088730 2.160648 3.326698 36 H 3.478092 4.393587 4.389300 3.711915 2.709438 37 H 5.579446 6.380688 7.197274 7.603392 7.135753 38 H 7.264160 7.900892 8.421311 8.772895 8.435993 39 H 9.232925 9.676656 9.953491 10.304646 10.143020 40 H 8.135215 8.303318 7.946409 7.991480 8.076102 41 H 5.778158 6.116024 5.891715 5.864477 5.767045 42 H 4.308447 5.250517 5.277289 4.279117 2.972930 43 H 4.677030 5.874034 6.294269 5.557451 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475929 0.000000 26 C 6.093729 4.721149 3.028613 2.508381 1.400587 27 C 7.279499 5.973866 4.409862 3.779599 2.421906 28 C 7.451412 6.309434 5.209329 4.270313 2.794514 29 C 6.492426 5.521800 4.950464 3.765376 2.422025 30 C 5.132783 4.136958 3.768384 2.486257 1.400035 31 C 8.829592 7.727412 6.620465 5.705549 4.229765 32 H 6.297053 7.320486 9.048924 9.455292 10.881061 33 H 5.004257 6.457210 8.793373 8.604263 9.780512 34 H 2.955117 3.066139 4.302759 4.668309 5.993383 35 H 4.916742 5.316813 6.744168 6.290470 6.954474 36 H 1.085129 2.129936 4.480061 3.913377 4.952071 37 H 4.931858 3.482863 1.080094 2.211294 2.943431 38 H 6.288301 4.840437 2.737652 2.738089 2.162678 39 H 8.220287 6.865251 5.071068 4.653252 3.404501 40 H 6.953442 6.157567 5.889787 4.632796 3.404733 41 H 4.484254 3.744122 4.035079 2.678956 2.147580 42 H 2.758801 4.154201 6.486335 6.218799 7.371957 43 H 3.081955 4.118636 6.094765 6.157273 7.448110 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914071 13.229632 13.601003 12.716222 11.343622 33 H 11.051754 12.176325 12.170717 11.035481 9.787431 34 H 6.966128 8.225414 8.627668 7.874450 6.548892 35 H 8.135589 8.953913 8.743058 7.664021 6.696215 36 H 6.254268 7.324230 7.326306 6.256870 4.969283 37 H 2.922796 4.252809 5.282596 5.303600 4.304176 38 H 1.084274 2.131150 3.384658 3.872443 3.401986 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612756 9.734913 9.782108 8.715253 7.447442 43 H 8.515110 9.743155 10.027376 9.145604 7.828191 31 32 33 34 35 31 C 0.000000 32 H 15.008762 0.000000 33 H 13.459457 4.166778 0.000000 34 H 10.014411 5.505081 6.080343 0.000000 35 H 9.845545 7.895461 7.002200 4.191046 0.000000 36 H 8.644359 6.866965 4.866079 3.964623 5.170726 37 H 6.622280 9.745371 9.771681 5.007320 7.547363 38 H 4.583021 11.782028 11.258125 6.909682 8.579283 39 H 2.675573 14.046865 13.148588 9.030513 9.907927 40 H 2.676266 13.178768 11.221784 8.455988 7.752393 41 H 4.596075 10.709153 8.915658 6.111877 5.939014 42 H 11.090740 5.195539 2.573252 4.784621 6.269201 43 H 11.391956 4.810922 3.530557 4.754610 7.325198 36 37 38 39 40 36 H 0.000000 37 H 5.552092 0.000000 38 H 6.591020 2.279974 0.000000 39 H 8.313198 4.706326 2.453947 0.000000 40 H 6.588441 6.321196 4.956458 4.302970 0.000000 41 H 4.192338 4.776081 4.296114 4.955310 2.475529 42 H 2.492066 7.491964 8.824264 10.689296 8.995043 43 H 3.226166 6.971161 8.516617 10.593751 9.603816 41 42 43 41 H 0.000000 42 H 6.655253 0.000000 43 H 7.230311 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257198 0.0643492 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7262725147 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6921288199 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000004 -0.000010 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3070. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3448 2680. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2118. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3230 3119. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001334 -0.000000275 -0.000000095 2 9 -0.000000227 -0.000001729 -0.000000046 3 9 -0.000001078 0.000001166 0.000000180 4 8 0.000001131 0.000000751 -0.000000190 5 1 0.000001321 0.000000768 -0.000000009 6 7 0.000000159 0.000002133 -0.000000072 7 7 0.000001062 0.000001314 0.000000051 8 7 0.000000399 0.000001731 0.000000027 9 7 0.000000090 -0.000000057 0.000000018 10 7 -0.000001158 -0.000001870 0.000000140 11 6 0.000000801 0.000001734 0.000000094 12 6 -0.000000362 0.000002140 -0.000000141 13 6 0.000000311 0.000001781 -0.000000129 14 6 0.000000449 0.000000630 0.000000129 15 6 -0.000000343 0.000000469 -0.000000289 16 6 0.000000138 -0.000000506 0.000000096 17 6 -0.000000467 -0.000000965 0.000000127 18 6 -0.000001505 -0.000001173 0.000000093 19 6 -0.000001350 0.000000362 0.000000087 20 6 -0.000001097 -0.000000162 0.000000208 21 6 0.000000138 0.000000583 -0.000000080 22 6 0.000000358 0.000000047 0.000000018 23 6 0.000001113 -0.000000814 -0.000000164 24 6 0.000000559 -0.000000574 -0.000000042 25 6 0.000000096 -0.000000888 -0.000000028 26 6 0.000000575 -0.000001318 -0.000000034 27 6 0.000000189 -0.000001557 0.000000014 28 6 -0.000000513 -0.000001371 0.000000003 29 6 -0.000000926 -0.000000982 0.000000056 30 6 -0.000000663 -0.000000706 0.000000068 31 6 -0.000000809 -0.000001841 -0.000000131 32 1 0.000001179 0.000001446 -0.000000000 33 1 -0.000000699 0.000002400 0.000000134 34 1 0.000000679 -0.000000591 -0.000000034 35 1 -0.000001656 -0.000001426 -0.000000007 36 1 -0.000000452 0.000000885 0.000000038 37 1 0.000001643 -0.000001027 -0.000000162 38 1 0.000001189 -0.000001228 -0.000000115 39 1 0.000000620 -0.000001755 -0.000000123 40 1 -0.000001572 -0.000001039 0.000000104 41 1 -0.000000995 -0.000000526 0.000000107 42 1 -0.000000305 0.000001931 0.000000060 43 1 0.000000648 0.000002113 0.000000040 ------------------------------------------------------------------- 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 0.000000342 RMS 0.000000090 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 41 DE= 2.68D-11 DEPred=-3.28D-11 R=-8.19D-01 Trust test=-8.19D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00161 0.00192 0.00325 0.01021 0.01087 Eigenvalues --- 0.01236 0.01443 0.01484 0.01592 0.01798 Eigenvalues --- 0.01872 0.01884 0.01943 0.02032 0.02094 Eigenvalues --- 0.02100 0.02151 0.02157 0.02166 0.02187 Eigenvalues --- 0.02199 0.02212 0.02223 0.02256 0.02369 Eigenvalues --- 0.02460 0.02480 0.02515 0.02544 0.02634 Eigenvalues --- 0.02843 0.03193 0.04682 0.04857 0.05230 Eigenvalues --- 0.05422 0.05836 0.06424 0.06493 0.06785 Eigenvalues --- 0.07791 0.08273 0.09161 0.10168 0.12262 Eigenvalues --- 0.12936 0.15259 0.15841 0.15960 0.15969 Eigenvalues --- 0.15999 0.16000 0.16004 0.16012 0.16150 Eigenvalues --- 0.16566 0.17657 0.18085 0.20113 0.20889 Eigenvalues --- 0.21990 0.22401 0.22795 0.22952 0.23814 Eigenvalues --- 0.23881 0.24308 0.24468 0.24553 0.24978 Eigenvalues --- 0.24999 0.25137 0.25500 0.25978 0.27859 Eigenvalues --- 0.29099 0.30046 0.30508 0.31377 0.32459 Eigenvalues --- 0.32645 0.33299 0.34373 0.34853 0.35017 Eigenvalues --- 0.35103 0.35143 0.35278 0.35363 0.35396 Eigenvalues --- 0.35433 0.35527 0.35597 0.35719 0.35769 Eigenvalues --- 0.35983 0.36128 0.36301 0.40249 0.41095 Eigenvalues --- 0.42060 0.42557 0.43988 0.45813 0.46458 Eigenvalues --- 0.46673 0.47893 0.48267 0.48937 0.49775 Eigenvalues --- 0.50583 0.51094 0.51795 0.52505 0.53400 Eigenvalues --- 0.55299 0.56569 0.56748 0.58100 0.60476 Eigenvalues --- 0.64413 0.67018 1.28463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.53095691D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43355 0.56645 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 -0.00000 0.00000 -0.00000 3.29246 R2 3.23951 0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 0.00000 -0.00000 0.00000 2.53807 R4 2.55200 0.00000 0.00000 -0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 0.00000 -0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 -0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 0.00000 -0.00000 2.05248 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97854 -0.00000 0.00001 -0.00000 0.00000 2.97854 R22 2.77334 -0.00000 -0.00000 0.00000 -0.00000 2.77334 R23 2.79125 -0.00000 -0.00000 0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 0.00000 -0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 0.00000 -0.00000 2.04832 R43 2.64400 0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 -0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27728 0.00000 0.00000 0.00000 0.00000 2.27728 A8 1.94944 -0.00000 -0.00000 0.00000 -0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 -0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92440 -0.00000 -0.00000 0.00000 -0.00000 1.92440 A16 1.89002 0.00000 0.00000 -0.00000 0.00000 1.89002 A17 1.90531 0.00000 -0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 0.00000 1.96232 A19 1.87555 0.00000 -0.00000 0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 0.00000 1.90564 A21 1.97542 0.00000 -0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 -0.00000 0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 0.00000 -0.00000 -0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 0.00000 -0.00000 2.11435 A25 2.11269 -0.00000 0.00000 -0.00000 0.00000 2.11269 A26 2.02454 0.00000 -0.00000 0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 0.00000 0.00000 2.16552 A28 1.95271 0.00000 0.00000 -0.00000 0.00000 1.95272 A29 2.07615 0.00000 0.00000 -0.00000 0.00000 2.07615 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09810 0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 -0.00000 0.00000 2.08312 A33 2.10185 0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 -0.00000 0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 -0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 0.00000 -0.00000 2.06090 A39 2.16626 0.00000 -0.00000 0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 -0.00001 0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 -0.00000 0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 0.00000 -0.00000 2.11175 A43 2.10809 0.00000 0.00001 -0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 0.00000 -0.00000 2.02696 A46 2.12945 0.00000 -0.00000 0.00000 0.00000 2.12945 A47 1.92664 -0.00000 -0.00000 0.00000 -0.00000 1.92664 A48 1.94661 -0.00000 0.00000 -0.00000 -0.00000 1.94661 A49 1.99233 0.00000 0.00000 -0.00000 0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 0.00000 -0.00000 1.93177 A53 2.10238 0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24897 -0.00000 -0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 0.00000 -0.00000 0.00000 1.99704 A56 2.07819 -0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20791 0.00000 -0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 -0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07706 0.00000 0.00000 -0.00000 0.00000 2.07706 A61 2.10750 -0.00000 -0.00000 0.00000 -0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 -0.00000 0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 -0.00000 0.00000 2.09703 A68 2.09245 -0.00000 -0.00000 0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 -0.00000 0.00000 2.09532 A72 2.09940 0.00000 -0.00000 0.00000 -0.00000 2.09940 A73 2.10770 0.00000 -0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 -0.00000 0.00000 0.00000 3.14145 D1 0.00666 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13244 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 -0.00000 0.00000 0.00000 3.12291 D5 -0.84935 0.00000 0.00001 0.00000 0.00001 -0.84934 D6 1.68031 -0.00000 0.00001 0.00000 0.00001 1.68032 D7 2.90250 0.00000 0.00001 0.00000 0.00001 2.90251 D8 -0.00796 0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 -0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11802 -0.00000 -0.00001 0.00000 -0.00001 3.11802 D14 0.00550 0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 0.00000 0.00000 3.13527 D18 -3.11982 0.00000 0.00001 -0.00000 0.00001 -3.11981 D19 0.01966 0.00000 0.00001 0.00000 0.00001 0.01966 D20 -0.84164 -0.00000 -0.00002 -0.00000 -0.00002 -0.84166 D21 -2.99530 -0.00000 -0.00002 -0.00000 -0.00002 -2.99532 D22 1.21495 -0.00000 -0.00002 -0.00000 -0.00002 1.21493 D23 2.27165 -0.00000 -0.00003 -0.00000 -0.00003 2.27162 D24 0.11799 -0.00000 -0.00003 -0.00000 -0.00003 0.11796 D25 -1.95495 -0.00000 -0.00003 -0.00000 -0.00003 -1.95498 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 0.00000 -0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 -0.00000 -0.00000 -0.00000 1.17678 D31 -1.31006 -0.00000 0.00000 -0.00000 0.00000 -1.31006 D32 -2.61582 0.00000 0.00000 -0.00000 0.00000 -2.61582 D33 -2.99542 -0.00000 0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 0.00001 -0.00000 0.00000 0.80093 D35 -0.50483 0.00000 0.00001 -0.00000 0.00000 -0.50483 D36 -0.89807 -0.00000 0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 0.00001 -0.00000 0.00000 2.89829 D38 1.59253 0.00000 0.00001 -0.00000 0.00000 1.59253 D39 -0.03306 0.00000 -0.00000 0.00000 -0.00000 -0.03306 D40 -2.58384 -0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44363 0.00000 -0.00001 0.00000 -0.00001 2.44363 D42 -0.10715 0.00000 -0.00001 -0.00000 -0.00001 -0.10715 D43 0.08073 -0.00000 0.00000 -0.00000 0.00000 0.08073 D44 2.67714 -0.00000 0.00000 -0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 -0.00000 0.00000 -0.00000 -2.39860 D46 0.19781 -0.00000 -0.00000 0.00000 -0.00000 0.19780 D47 -2.87881 0.00000 0.00001 -0.00001 0.00001 -2.87880 D48 0.27919 0.00000 0.00001 -0.00001 0.00000 0.27920 D49 -0.25761 0.00000 0.00001 -0.00000 0.00001 -0.25760 D50 2.90039 0.00000 0.00001 -0.00000 0.00001 2.90040 D51 2.30479 0.00000 0.00002 -0.00001 0.00001 2.30480 D52 -0.82039 0.00000 0.00001 -0.00001 0.00001 -0.82038 D53 0.02715 0.00000 -0.00002 0.00001 -0.00001 0.02713 D54 3.06912 0.00000 -0.00002 0.00001 -0.00001 3.06912 D55 -2.54455 -0.00000 -0.00002 0.00001 -0.00001 -2.54456 D56 0.49743 -0.00000 -0.00001 0.00001 -0.00001 0.49742 D57 1.18263 -0.00000 -0.00003 0.00001 -0.00002 1.18261 D58 -2.05858 -0.00000 -0.00002 0.00001 -0.00001 -2.05859 D59 -0.23420 -0.00000 -0.00001 0.00000 -0.00000 -0.23421 D60 -2.57214 -0.00000 -0.00001 0.00000 -0.00000 -2.57214 D61 2.28111 -0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05682 0.00000 0.00000 -0.00000 -0.00000 -0.05683 D63 3.12940 -0.00000 -0.00000 0.00000 -0.00000 3.12940 D64 -0.20668 0.00000 -0.00000 0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 -0.00001 0.00000 -0.00000 -2.84724 D68 0.46482 -0.00000 -0.00001 0.00000 -0.00001 0.46482 D69 0.48525 -0.00000 -0.00000 0.00000 -0.00000 0.48524 D70 -2.48587 -0.00000 -0.00001 0.00000 -0.00001 -2.48588 D71 -0.25182 0.00000 0.00000 -0.00000 0.00000 -0.25182 D72 2.70797 0.00000 0.00001 -0.00000 0.00001 2.70798 D73 2.79023 0.00000 0.00001 -0.00000 0.00001 2.79024 D74 -0.24872 0.00000 0.00001 -0.00000 0.00000 -0.24872 D75 -0.05473 -0.00000 -0.00000 -0.00001 -0.00002 -0.05474 D76 3.07019 -0.00000 -0.00000 -0.00001 -0.00001 3.07018 D77 1.28108 -0.00000 -0.00000 -0.00001 -0.00001 1.28107 D78 -1.87719 -0.00000 0.00000 -0.00001 -0.00001 -1.87720 D79 -2.67216 -0.00000 -0.00000 -0.00001 -0.00002 -2.67218 D80 0.45275 -0.00000 -0.00000 -0.00001 -0.00001 0.45274 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12191 0.00000 0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95249 -0.00000 -0.00000 -0.00001 -0.00001 -2.95250 D86 0.18968 -0.00000 -0.00000 -0.00001 -0.00001 0.18967 D87 0.19965 -0.00000 -0.00000 -0.00001 -0.00001 0.19964 D88 -2.94137 -0.00000 -0.00000 -0.00001 -0.00001 -2.94138 D89 -3.13206 -0.00000 0.00000 -0.00000 -0.00000 -3.13206 D90 0.02180 -0.00000 -0.00000 -0.00000 -0.00000 0.02180 D91 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12036 -0.00000 -0.00000 -0.00000 -0.00000 -3.12036 D93 3.13405 0.00000 0.00000 0.00000 0.00000 3.13405 D94 -0.00636 0.00000 -0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 -0.00000 0.00000 -0.00000 3.13579 D97 -0.00482 -0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 -0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D105 0.00335 0.00000 0.00000 -0.00000 0.00000 0.00335 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 -0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 0.00000 -0.00000 0.00000 0.00149 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 0.000020 0.000004 NO Predicted change in Energy=-4.437659D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721850 5.243743 7.310638 2 9 0 -1.084174 8.017507 3.886668 3 9 0 3.938010 9.708399 4.055859 4 8 0 3.114085 5.633786 4.849449 5 1 0 3.284109 5.418554 3.910702 6 7 0 5.213020 7.482196 0.928321 7 7 0 4.354723 6.046536 2.436309 8 7 0 4.959636 7.083849 3.063267 9 7 0 2.065444 7.505610 8.473204 10 7 0 -0.534447 9.408738 15.376960 11 6 0 4.530744 6.334521 1.159207 12 6 0 5.460304 7.926958 2.149602 13 6 0 4.959981 7.156820 4.514376 14 6 0 3.561070 6.918529 5.052943 15 6 0 2.448762 8.030809 4.953236 16 6 0 1.090574 7.559656 4.614041 17 6 0 0.150199 8.435738 4.211155 18 6 0 0.392223 9.854545 4.357357 19 6 0 1.681734 10.263500 4.334157 20 6 0 2.691187 9.395239 4.469501 21 6 0 3.116230 7.540161 6.305739 22 6 0 2.335008 6.873581 7.367701 23 6 0 1.062634 5.467362 8.877215 24 6 0 1.343738 6.721194 9.345027 25 6 0 0.941890 7.282060 10.649756 26 6 0 0.408254 6.470588 11.658908 27 6 0 0.024784 7.012428 12.875029 28 6 0 0.177352 8.385450 13.100739 29 6 0 0.716003 9.205967 12.103633 30 6 0 1.093872 8.652894 10.890206 31 6 0 -0.216229 8.951385 14.359610 32 1 0 4.154022 5.693307 0.375731 33 1 0 5.983956 8.833256 2.413891 34 1 0 0.855407 6.507593 4.707239 35 1 0 -0.445326 10.491077 4.637842 36 1 0 3.761074 8.313008 6.711186 37 1 0 0.503699 4.675693 9.354137 38 1 0 0.298472 5.402885 11.505262 39 1 0 -0.386109 6.376937 13.651055 40 1 0 0.834806 10.268845 12.280663 41 1 0 1.511401 9.282095 10.113455 42 1 0 5.357500 8.124321 4.806921 43 1 0 5.603525 6.368676 4.913102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224089 0.000000 3 F 5.952991 5.301893 0.000000 4 O 2.854452 4.922850 4.232152 0.000000 5 H 3.745768 5.083014 4.341823 0.977998 0.000000 6 N 7.611367 6.978039 4.045136 4.816368 4.107786 7 N 5.597818 5.964048 4.025647 2.744593 1.927280 8 N 5.648840 6.170684 2.986172 2.949439 2.509729 9 N 2.566254 5.587346 5.279367 4.211291 5.163078 10 N 9.354337 11.587257 12.176207 11.763951 12.727059 11 C 6.849802 6.465199 4.486087 4.014454 3.156552 12 C 6.914620 6.771690 3.020716 4.248830 3.758907 13 C 4.686623 6.137313 2.786615 2.416452 2.488882 14 C 3.359289 4.913882 2.986576 1.375416 1.905609 15 C 3.722026 3.690445 2.416082 2.489808 2.934034 16 C 3.610207 2.338424 3.610617 2.803389 3.144932 17 C 4.718655 1.343088 3.998911 4.128313 4.360626 18 C 5.634649 2.403332 3.561582 5.046335 5.314182 19 C 5.836010 3.590958 2.340164 4.873542 5.120588 20 C 5.123142 4.060934 1.350458 3.804173 4.059290 21 C 2.868388 4.870642 3.230873 2.398969 3.203998 22 C 1.742294 5.011682 4.644793 2.913013 3.868945 23 C 1.714274 6.001465 7.035599 4.523167 5.440918 24 C 2.542552 6.113008 6.605221 4.952455 5.915556 25 C 3.989083 7.098251 7.638280 6.409274 7.373838 26 C 4.705119 8.063995 8.986042 7.374991 8.331388 27 C 6.080357 9.112113 10.017952 8.709442 9.670719 28 C 6.766171 9.307305 9.884462 9.180405 10.144515 29 C 6.299505 8.495386 8.683343 8.434125 9.384231 30 C 4.982969 7.361871 7.477400 7.048902 7.998223 31 C 8.196998 10.550259 11.135442 10.608516 11.572076 32 H 7.362777 6.720661 5.450777 4.593382 3.650788 33 H 7.418104 7.265878 2.765471 4.940113 4.603238 34 H 3.020881 2.591361 4.491314 2.425982 2.778322 35 H 6.274950 2.662881 4.490537 6.025567 6.337816 36 H 3.733385 5.616195 3.004860 3.326093 4.055622 37 H 2.445907 6.601687 8.074303 5.293795 6.157395 38 H 4.432404 8.172572 9.342232 7.230549 8.160369 39 H 6.777058 9.925825 11.039222 9.501152 10.452917 40 H 7.123177 8.900008 8.808596 9.049962 9.979011 41 H 4.920199 6.863605 6.539468 6.602160 7.519548 42 H 5.271079 6.507952 2.255737 3.352237 3.524675 43 H 4.699048 6.964017 3.829172 2.596426 2.699486 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175148 6.619199 6.149930 0.000000 10 N 15.668699 14.236181 13.682730 7.618608 0.000000 11 C 1.354978 1.320950 2.090666 7.806645 15.402970 12 C 1.323061 2.200113 1.340256 7.189614 14.597798 13 C 3.609666 2.432576 1.452942 4.916536 12.379646 14 C 4.478746 2.870022 2.437648 3.778855 11.382431 15 C 4.913455 3.728933 3.282255 3.579517 10.929422 16 C 5.530379 4.205557 4.195346 3.980758 11.040844 17 C 6.108879 5.151348 5.126005 4.764280 11.229011 18 C 6.373886 5.821750 5.496607 5.025670 11.067481 19 C 5.639624 5.341300 4.740251 4.988477 11.295379 20 C 4.749667 4.256176 3.530705 4.471229 11.374426 21 C 5.772046 4.328657 3.757658 2.408993 9.955204 22 C 7.079476 5.392761 5.045892 1.301639 8.877446 23 C 9.190766 7.256621 7.183428 2.307229 7.767355 24 C 9.294699 7.566477 7.257186 1.377042 6.865471 25 C 10.620212 8.979680 8.586989 2.459619 5.389694 26 C 11.800620 10.040457 9.745574 3.737146 4.831700 27 C 13.033124 11.342319 10.983102 4.876842 3.509230 28 C 13.203847 11.689782 11.194429 5.074750 2.595180 29 C 12.168902 10.801826 10.209801 4.229920 3.509902 30 C 10.843296 9.428395 8.869442 2.846421 4.832565 31 C 14.561415 13.095681 12.565215 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556615 16.150017 33 H 2.150959 3.228113 2.128696 7.337074 14.521085 34 H 5.849690 4.197012 4.458633 4.079549 11.144115 35 H 7.404782 6.902258 6.580433 5.470556 10.793890 36 H 6.019961 4.874822 4.031711 2.575220 9.733846 37 H 10.052290 8.035293 8.076486 3.350153 7.730063 38 H 11.846856 9.955569 9.788736 4.091090 5.632998 39 H 13.944167 12.180113 11.881833 5.839020 3.491786 40 H 12.482381 11.275150 10.588616 4.862785 3.493093 41 H 10.065203 8.802948 8.150323 2.480582 5.648541 42 H 3.934048 3.307953 2.069108 4.966092 12.169244 43 H 4.155827 2.792451 2.085175 5.146355 12.506359 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536846 0.000000 14 C 4.054937 3.612950 1.517824 0.000000 15 C 4.648300 4.115887 2.694935 1.576178 0.000000 16 C 5.027087 5.030199 3.891596 2.589793 1.477062 17 C 5.737480 5.718922 4.986139 3.826822 2.449090 18 C 6.304450 5.854504 5.307240 4.375571 2.812551 19 C 5.799486 4.950687 4.520049 3.903510 2.440594 20 C 4.869293 3.899460 3.187470 2.689088 1.467800 21 C 5.471856 4.787251 2.599106 1.467586 1.586037 22 C 6.607362 6.172976 3.887438 2.619800 2.679880 23 C 8.505727 8.405349 6.089166 4.793029 4.887763 24 C 8.792849 8.377000 6.049974 4.835028 4.714234 25 C 10.190595 9.648034 7.335096 6.190038 5.939834 26 C 11.280832 10.866054 8.499029 7.333463 7.180809 27 C 12.570749 12.058857 9.709663 8.584822 8.346711 28 C 12.874724 12.167464 9.904984 8.852594 8.465629 29 C 11.940600 11.100766 8.933487 7.939712 7.450613 30 C 10.577301 9.797493 7.605015 6.570292 6.121302 31 C 14.269982 13.503954 11.266866 10.247661 9.819853 32 H 1.080236 3.137226 4.463162 4.871249 5.415291 33 H 3.151148 1.079554 2.875934 4.062161 4.426035 34 H 5.111418 5.455381 4.160075 2.758440 2.217991 35 H 7.357930 6.902356 6.352155 5.383922 3.811580 36 H 5.944012 4.883080 2.756833 2.175855 2.211829 37 H 9.280392 9.329736 7.031197 5.733943 5.865834 38 H 11.216993 10.979245 8.583615 7.387432 7.379619 39 H 13.424735 12.994865 10.614509 9.476343 9.296442 40 H 12.362267 11.380600 9.328290 8.420040 7.829741 41 H 9.898646 8.991840 6.910803 5.949486 5.391867 42 H 4.146411 2.666620 1.086123 2.177527 2.913916 43 H 3.904325 3.175797 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639224 3.739877 4.070968 3.655337 2.644569 22 C 3.098703 4.144576 4.660766 4.595727 3.858132 23 C 4.749014 5.604989 6.334504 6.635179 6.124405 24 C 4.811377 5.542639 5.966585 6.145812 5.721616 25 C 6.043924 6.588879 6.820124 7.023044 6.761738 26 C 7.161131 7.706973 8.047613 8.346252 8.090299 27 C 8.347413 8.780903 8.986845 9.287704 9.134571 28 C 8.575544 8.889768 8.868548 9.090831 9.046397 29 C 7.677541 7.950132 7.780121 7.900366 7.887785 30 C 6.370670 6.748882 6.679401 6.776535 6.657924 31 C 9.930799 10.168152 10.061361 10.287547 10.318155 32 H 5.552588 6.185628 6.878981 6.532075 5.709916 33 H 5.514336 6.117262 6.007293 4.923630 3.922204 34 H 1.082048 2.112146 3.396918 3.863787 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478092 4.393590 4.389306 3.711919 2.709434 37 H 5.579443 6.380687 7.197274 7.603391 7.135747 38 H 7.264160 7.900897 8.421319 8.772898 8.435989 39 H 9.232932 9.676673 9.953511 10.304656 10.143018 40 H 8.135245 8.303368 7.946464 7.991512 8.076112 41 H 5.778188 6.116072 5.891768 5.864508 5.767054 42 H 4.308446 5.250514 5.277288 4.279118 2.972930 43 H 4.677029 5.874031 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093730 4.721149 3.028613 2.508382 1.400587 27 C 7.279499 5.973867 4.409862 3.779599 2.421906 28 C 7.451412 6.309434 5.209329 4.270313 2.794514 29 C 6.492425 5.521799 4.950464 3.765376 2.422025 30 C 5.132781 4.136958 3.768384 2.486257 1.400036 31 C 8.829591 7.727411 6.620466 5.705549 4.229765 32 H 6.297053 7.320484 9.048920 9.455291 10.881061 33 H 5.004241 6.457196 8.793361 8.604248 9.780496 34 H 2.955117 3.066141 4.302757 4.668316 5.993395 35 H 4.916754 5.316829 6.744178 6.290498 6.954514 36 H 1.085129 2.129936 4.480062 3.913375 4.952068 37 H 4.931858 3.482863 1.080094 2.211294 2.943432 38 H 6.288302 4.840438 2.737651 2.738089 2.162679 39 H 8.220287 6.865251 5.071068 4.653252 3.404501 40 H 6.953440 6.157566 5.889788 4.632796 3.404733 41 H 4.484252 3.744121 4.035080 2.678957 2.147580 42 H 2.758803 4.154203 6.486340 6.218800 7.371956 43 H 3.081956 4.118639 6.094772 6.157274 7.448108 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914068 13.229631 13.601005 12.716228 11.343626 33 H 11.051742 12.176311 12.170698 11.035459 9.787409 34 H 6.966134 8.225423 8.627685 7.874472 6.548913 35 H 8.135619 8.953952 8.743113 7.664087 6.696276 36 H 6.254268 7.324229 7.326301 6.256862 4.969275 37 H 2.922795 4.252808 5.282597 5.303602 4.304177 38 H 1.084274 2.131150 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407723 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612758 9.734914 9.782103 8.715244 7.447434 43 H 8.515112 9.743154 10.027369 9.145591 7.828180 31 32 33 34 35 31 C 0.000000 32 H 15.008765 0.000000 33 H 13.459437 4.166778 0.000000 34 H 10.014429 5.505078 6.080310 0.000000 35 H 9.845604 7.895454 7.002142 4.191046 0.000000 36 H 8.644354 6.866967 4.866067 3.964622 5.170739 37 H 6.622281 9.745366 9.771671 5.007316 7.547369 38 H 4.583021 11.782023 11.258117 6.909679 8.579300 39 H 2.675573 14.046862 13.148577 9.030519 9.907959 40 H 2.676266 13.178776 11.221757 8.456015 7.752473 41 H 4.596075 10.709160 8.915632 6.111903 5.939087 42 H 11.090733 5.195539 2.573252 4.784620 6.269204 43 H 11.391947 4.810916 3.530572 4.754609 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591023 2.279971 0.000000 39 H 8.313198 4.706325 2.453947 0.000000 40 H 6.588430 6.321198 4.956458 4.302970 0.000000 41 H 4.192325 4.776083 4.296114 4.955310 2.475529 42 H 2.492069 7.491969 8.824271 10.689298 8.995030 43 H 3.226168 6.971170 8.516626 10.593753 9.603799 41 42 43 41 H 0.000000 42 H 6.655241 0.000000 43 H 7.230295 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257194 0.0643491 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7262266612 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6920829673 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1490. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1217 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3336 2662. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001360 -0.000000300 -0.000000089 2 9 -0.000000140 -0.000001708 0.000000010 3 9 -0.000001081 0.000001142 0.000000026 4 8 0.000001188 0.000000733 -0.000000110 5 1 0.000001288 0.000000789 -0.000000046 6 7 0.000000237 0.000001977 0.000000157 7 7 0.000000738 0.000001467 -0.000000123 8 7 0.000000362 0.000001892 0.000000041 9 7 0.000000022 -0.000000067 -0.000000012 10 7 -0.000001210 -0.000001859 0.000000191 11 6 0.000000756 0.000001619 -0.000000076 12 6 -0.000000052 0.000002115 -0.000000099 13 6 0.000000224 0.000001751 0.000000121 14 6 0.000000273 0.000000632 -0.000000033 15 6 0.000000072 0.000000344 0.000000228 16 6 -0.000000026 -0.000000534 -0.000000046 17 6 -0.000000623 -0.000001102 -0.000000078 18 6 -0.000001020 -0.000000603 0.000000102 19 6 -0.000001680 -0.000000546 0.000000136 20 6 -0.000001270 0.000000637 0.000000050 21 6 0.000000094 0.000000652 -0.000000169 22 6 0.000000392 0.000000062 -0.000000034 23 6 0.000001260 -0.000000741 -0.000000092 24 6 0.000000405 -0.000000645 -0.000000046 25 6 0.000000159 -0.000000868 -0.000000054 26 6 0.000000586 -0.000001253 -0.000000019 27 6 0.000000294 -0.000001308 0.000000042 28 6 -0.000000590 -0.000001344 0.000000172 29 6 -0.000001091 -0.000001144 0.000000198 30 6 -0.000000661 -0.000000746 0.000000076 31 6 -0.000000684 -0.000001944 -0.000000448 32 1 0.000001138 0.000001447 -0.000000045 33 1 -0.000000647 0.000002347 0.000000122 34 1 0.000000639 -0.000000705 -0.000000070 35 1 -0.000001646 -0.000001455 0.000000165 36 1 -0.000000429 0.000000905 0.000000085 37 1 0.000001666 -0.000001051 -0.000000149 38 1 0.000001233 -0.000001286 -0.000000114 39 1 0.000000659 -0.000001769 -0.000000119 40 1 -0.000001624 -0.000001034 0.000000069 41 1 -0.000001028 -0.000000513 0.000000050 42 1 -0.000000288 0.000001942 0.000000049 43 1 0.000000744 0.000002071 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002347 RMS 0.000000904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000079 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 42 DE= -4.23D-11 DEPred=-4.44D-11 R= 9.53D-01 Trust test= 9.53D-01 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00153 0.00239 0.00469 0.00975 0.01078 Eigenvalues --- 0.01191 0.01426 0.01502 0.01597 0.01800 Eigenvalues --- 0.01879 0.01886 0.01951 0.02018 0.02094 Eigenvalues --- 0.02100 0.02133 0.02152 0.02158 0.02187 Eigenvalues --- 0.02200 0.02212 0.02224 0.02253 0.02353 Eigenvalues --- 0.02468 0.02498 0.02514 0.02559 0.02633 Eigenvalues --- 0.02858 0.03202 0.04396 0.04759 0.05228 Eigenvalues --- 0.05408 0.05795 0.06412 0.06514 0.06632 Eigenvalues --- 0.07603 0.08291 0.09112 0.10041 0.12138 Eigenvalues --- 0.13031 0.15197 0.15851 0.15959 0.15963 Eigenvalues --- 0.15982 0.15999 0.16004 0.16012 0.16149 Eigenvalues --- 0.16504 0.17615 0.18133 0.20218 0.20900 Eigenvalues --- 0.21993 0.22205 0.22850 0.22967 0.23841 Eigenvalues --- 0.23872 0.24213 0.24438 0.24517 0.24978 Eigenvalues --- 0.25001 0.25141 0.25588 0.25975 0.27861 Eigenvalues --- 0.28894 0.30015 0.30459 0.31244 0.32487 Eigenvalues --- 0.32778 0.33309 0.34313 0.34828 0.35015 Eigenvalues --- 0.35070 0.35134 0.35275 0.35374 0.35404 Eigenvalues --- 0.35441 0.35524 0.35646 0.35720 0.35788 Eigenvalues --- 0.35988 0.36127 0.36402 0.40300 0.40709 Eigenvalues --- 0.42077 0.42559 0.44180 0.45804 0.46285 Eigenvalues --- 0.46669 0.47856 0.48263 0.48751 0.49863 Eigenvalues --- 0.50416 0.51107 0.51774 0.52431 0.53411 Eigenvalues --- 0.55266 0.56564 0.56802 0.58036 0.60513 Eigenvalues --- 0.64418 0.67065 1.28555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.18894821D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55163 0.44837 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 -0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 -0.00000 0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 -0.00000 0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 -0.00000 0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 0.00000 -0.00000 2.86827 R19 2.05248 0.00000 0.00000 -0.00000 0.00000 2.05248 R20 2.06517 0.00000 0.00000 -0.00000 0.00000 2.06517 R21 2.97854 0.00000 -0.00000 0.00000 -0.00000 2.97854 R22 2.77334 -0.00000 0.00000 -0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 -0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 -0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 0.00000 -0.00000 0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 -0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 -0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 -0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 -0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 0.00000 -0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 -0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 -0.00000 0.00000 2.04716 A1 1.55417 0.00000 -0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 -0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 -0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 0.00000 0.00000 -0.00000 0.00000 2.09533 A7 2.27728 0.00000 -0.00000 0.00000 -0.00000 2.27728 A8 1.94944 -0.00000 0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 0.00000 -0.00000 2.00039 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 -0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92440 0.00000 0.00000 0.00000 0.00000 1.92440 A16 1.89002 -0.00000 -0.00000 0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 -0.00000 0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 -0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 0.00000 0.00000 -0.00000 -0.00000 2.11435 A25 2.11269 0.00000 -0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 -0.00000 0.00000 2.02454 A27 2.16552 0.00000 -0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 0.00000 -0.00000 1.95272 A29 2.07615 -0.00000 -0.00000 -0.00000 -0.00000 2.07615 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 -0.00000 0.00000 -0.00000 0.00000 2.09809 A32 2.08312 0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 0.00000 -0.00000 0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 -0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 -0.00000 0.00000 2.11885 A41 2.05895 -0.00000 0.00000 -0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 -0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12945 0.00000 -0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94661 -0.00000 0.00000 0.00000 0.00000 1.94661 A49 1.99233 -0.00000 -0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24897 A55 1.99704 0.00000 -0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 -0.00000 -0.00000 2.20791 A58 2.11825 -0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07706 -0.00000 -0.00000 0.00000 0.00000 2.07706 A61 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 0.00000 -0.00000 0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 -0.00000 0.00000 0.00000 2.09549 A67 2.09703 0.00000 -0.00000 0.00000 0.00000 2.09703 A68 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 -0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 -0.00000 0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 -0.00000 0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 -0.00000 -0.00000 3.13244 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84934 -0.00000 -0.00001 0.00000 -0.00000 -0.84934 D6 1.68032 0.00000 -0.00000 0.00000 -0.00000 1.68032 D7 2.90251 0.00000 -0.00000 0.00000 -0.00000 2.90251 D8 -0.00796 -0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 -0.00000 0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 -0.00000 0.00000 -3.13234 D12 -0.00074 0.00000 -0.00000 0.00000 -0.00000 -0.00074 D13 3.11802 0.00000 0.00000 -0.00000 0.00000 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 -0.00000 0.00000 -0.00421 D17 3.13527 0.00000 -0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 -0.00000 0.00000 -0.00000 -3.11981 D19 0.01966 0.00000 -0.00000 0.00000 -0.00000 0.01966 D20 -0.84166 0.00000 0.00001 0.00000 0.00001 -0.84165 D21 -2.99532 0.00000 0.00001 0.00000 0.00001 -2.99531 D22 1.21493 0.00000 0.00001 0.00000 0.00001 1.21494 D23 2.27162 0.00000 0.00001 0.00000 0.00001 2.27163 D24 0.11796 0.00000 0.00001 0.00000 0.00001 0.11798 D25 -1.95498 0.00000 0.00001 0.00000 0.00001 -1.95497 D26 -0.00365 0.00000 0.00000 -0.00000 0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17678 0.00000 0.00000 -0.00000 0.00000 1.17678 D31 -1.31006 -0.00000 -0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61582 -0.00000 -0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 0.00000 0.00000 -0.00000 0.00000 -2.99542 D34 0.80093 0.00000 -0.00000 -0.00000 -0.00000 0.80093 D35 -0.50483 0.00000 -0.00000 0.00000 0.00000 -0.50483 D36 -0.89807 0.00000 0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 0.00000 -0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 0.00000 -0.00000 0.00000 -0.00000 1.59253 D39 -0.03306 0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44363 0.00000 0.00000 0.00000 0.00000 2.44363 D42 -0.10715 0.00000 0.00000 0.00000 0.00000 -0.10715 D43 0.08073 0.00000 -0.00000 -0.00000 -0.00000 0.08073 D44 2.67714 0.00000 -0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 0.00000 0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 -0.00000 -0.00000 0.00000 -0.00000 -2.87881 D48 0.27920 -0.00000 -0.00000 0.00000 -0.00000 0.27920 D49 -0.25760 -0.00000 -0.00000 0.00000 -0.00000 -0.25761 D50 2.90040 0.00000 -0.00000 0.00000 -0.00000 2.90040 D51 2.30480 -0.00000 -0.00000 0.00000 -0.00000 2.30480 D52 -0.82038 -0.00000 -0.00000 0.00000 -0.00000 -0.82038 D53 0.02713 -0.00000 0.00001 -0.00000 0.00000 0.02713 D54 3.06912 -0.00000 0.00000 -0.00000 0.00000 3.06912 D55 -2.54456 0.00000 0.00001 -0.00000 0.00000 -2.54456 D56 0.49742 0.00000 0.00000 -0.00000 0.00000 0.49742 D57 1.18261 0.00000 0.00001 -0.00000 0.00000 1.18262 D58 -2.05859 0.00000 0.00000 -0.00000 0.00000 -2.05858 D59 -0.23421 0.00000 0.00000 -0.00000 0.00000 -0.23421 D60 -2.57214 0.00000 0.00000 -0.00000 0.00000 -2.57214 D61 2.28111 0.00000 0.00000 -0.00000 0.00000 2.28111 D62 -0.05683 0.00000 0.00000 0.00000 0.00000 -0.05682 D63 3.12940 0.00000 0.00000 -0.00000 0.00000 3.12940 D64 -0.20668 0.00000 0.00000 -0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 -0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 0.00000 0.00000 -0.00000 0.00000 -2.84724 D68 0.46482 0.00000 0.00000 -0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 -0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 -0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 0.00000 -0.00000 2.70798 D73 2.79024 -0.00000 -0.00000 0.00000 -0.00000 2.79024 D74 -0.24872 -0.00000 -0.00000 0.00000 -0.00000 -0.24872 D75 -0.05474 0.00000 0.00001 0.00000 0.00001 -0.05473 D76 3.07018 0.00000 0.00001 0.00000 0.00001 3.07019 D77 1.28107 0.00000 0.00001 0.00001 0.00001 1.28108 D78 -1.87720 0.00000 0.00000 0.00000 0.00001 -1.87719 D79 -2.67218 0.00000 0.00001 0.00000 0.00001 -2.67217 D80 0.45274 0.00000 0.00001 0.00000 0.00001 0.45275 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D83 -3.12191 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 -0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95250 0.00000 0.00000 0.00000 0.00001 -2.95249 D86 0.18967 0.00000 0.00000 0.00000 0.00001 0.18968 D87 0.19964 0.00000 0.00000 0.00000 0.00001 0.19965 D88 -2.94138 0.00000 0.00000 0.00000 0.00001 -2.94137 D89 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13206 D90 0.02180 0.00000 0.00000 0.00000 0.00000 0.02180 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12036 0.00000 0.00000 0.00000 0.00000 -3.12036 D93 3.13405 -0.00000 -0.00000 -0.00000 -0.00000 3.13405 D94 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14019 D99 3.12471 0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 D102 -3.13976 -0.00000 -0.00000 0.00000 -0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00438 -0.00000 -0.00000 -0.00000 -0.00000 -0.00438 D105 0.00335 -0.00000 -0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 -0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.232989D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721866 5.243736 7.310643 2 9 0 -1.084176 8.017519 3.886692 3 9 0 3.938013 9.708394 4.055853 4 8 0 3.114082 5.633784 4.849445 5 1 0 3.284101 5.418556 3.910696 6 7 0 5.213024 7.482194 0.928316 7 7 0 4.354706 6.046543 2.436302 8 7 0 4.959632 7.083847 3.063262 9 7 0 2.065447 7.505608 8.473203 10 7 0 -0.534469 9.408744 15.376948 11 6 0 4.530732 6.334528 1.159200 12 6 0 5.460313 7.926951 2.149598 13 6 0 4.959981 7.156814 4.514370 14 6 0 3.561071 6.918526 5.052940 15 6 0 2.448766 8.030809 4.953240 16 6 0 1.090575 7.559661 4.614051 17 6 0 0.150200 8.435745 4.211172 18 6 0 0.392229 9.854552 4.357375 19 6 0 1.681741 10.263502 4.334167 20 6 0 2.691192 9.395238 4.469504 21 6 0 3.116237 7.540157 6.305740 22 6 0 2.335016 6.873577 7.367702 23 6 0 1.062648 5.467356 8.877219 24 6 0 1.343744 6.721191 9.345028 25 6 0 0.941891 7.282059 10.649754 26 6 0 0.408265 6.470586 11.658911 27 6 0 0.024790 7.012428 12.875029 28 6 0 0.177342 8.385453 13.100732 29 6 0 0.715982 9.205971 12.103622 30 6 0 1.093857 8.652896 10.890197 31 6 0 -0.216246 8.951390 14.359600 32 1 0 4.154001 5.693320 0.375723 33 1 0 5.983977 8.833241 2.413889 34 1 0 0.855405 6.507598 4.707250 35 1 0 -0.445317 10.491086 4.637867 36 1 0 3.761085 8.313001 6.711187 37 1 0 0.503716 4.675686 9.354143 38 1 0 0.298497 5.402880 11.505271 39 1 0 -0.386095 6.376937 13.651059 40 1 0 0.834772 10.268852 12.280645 41 1 0 1.511378 9.282098 10.113443 42 1 0 5.357503 8.124314 4.806917 43 1 0 5.603524 6.368668 4.913094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224097 0.000000 3 F 5.952994 5.301892 0.000000 4 O 2.854452 4.922851 4.232151 0.000000 5 H 3.745768 5.083014 4.341818 0.977998 0.000000 6 N 7.611371 6.978058 4.045134 4.816371 4.107790 7 N 5.597817 5.964044 4.025635 2.744591 1.927279 8 N 5.648839 6.170689 2.986167 2.949439 2.509731 9 N 2.566254 5.587331 5.279371 4.211292 5.163078 10 N 9.354337 11.587220 12.176210 11.763951 12.727058 11 C 6.849804 6.465204 4.486077 4.014456 3.156553 12 C 6.914623 6.771708 3.020719 4.248834 3.758911 13 C 4.686619 6.137315 2.786614 2.416452 2.488884 14 C 3.359288 4.913882 2.986576 1.375416 1.905608 15 C 3.722030 3.690445 2.416082 2.489809 2.934033 16 C 3.610214 2.338424 3.610616 2.803389 3.144931 17 C 4.718663 1.343088 3.998911 4.128314 4.360625 18 C 5.634657 2.403332 3.561582 5.046336 5.314180 19 C 5.836015 3.590957 2.340164 4.873541 5.120585 20 C 5.123147 4.060934 1.350458 3.804173 4.059287 21 C 2.868388 4.870640 3.230876 2.398970 3.203998 22 C 1.742294 5.011678 4.644797 2.913013 3.868945 23 C 1.714274 6.001462 7.035603 4.523167 5.440918 24 C 2.542552 6.112994 6.605225 4.952455 5.915556 25 C 3.989083 7.098229 7.638284 6.409275 7.373838 26 C 4.705119 8.063980 8.986046 7.374992 8.331388 27 C 6.080357 9.112092 10.017955 8.709442 9.670719 28 C 6.766170 9.307273 9.884465 9.180406 10.144514 29 C 6.299504 8.495347 8.683346 8.434126 9.384230 30 C 4.982968 7.361836 7.477404 7.048903 7.998222 31 C 8.196997 10.550224 11.135445 10.608517 11.572075 32 H 7.362780 6.720663 5.450764 4.593383 3.650789 33 H 7.418108 7.265902 2.765484 4.940117 4.603242 34 H 3.020887 2.591361 4.491313 2.425983 2.778322 35 H 6.274958 2.662882 4.490537 6.025567 6.337814 36 H 3.733383 5.616194 3.004867 3.326093 4.055622 37 H 2.445908 6.601687 8.074307 5.293795 6.157395 38 H 4.432404 8.172568 9.342235 7.230549 8.160370 39 H 6.777058 9.925809 11.039225 9.501153 10.452918 40 H 7.123176 8.899961 8.808599 9.049963 9.979009 41 H 4.920199 6.863562 6.539471 6.602160 7.519546 42 H 5.271075 6.507953 2.255739 3.352236 3.524676 43 H 4.699041 6.964018 3.829172 2.596426 2.699489 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175152 6.619196 6.149931 0.000000 10 N 15.668702 14.236178 13.682732 7.618608 0.000000 11 C 1.354978 1.320950 2.090666 7.806645 15.402968 12 C 1.323061 2.200113 1.340256 7.189619 14.597804 13 C 3.609666 2.432577 1.452942 4.916537 12.379651 14 C 4.478749 2.870019 2.437648 3.778856 11.382432 15 C 4.913462 3.728927 3.282256 3.579512 10.929414 16 C 5.530392 4.205553 4.195349 3.980747 11.040825 17 C 6.108895 5.151342 5.126009 4.764266 11.228982 18 C 6.373900 5.821743 5.496609 5.025658 11.067452 19 C 5.639633 5.341290 4.740251 4.988469 11.295362 20 C 4.749672 4.256166 3.530704 4.471226 11.374418 21 C 5.772050 4.328653 3.757657 2.408993 9.955204 22 C 7.079480 5.392758 5.045893 1.301639 8.877445 23 C 9.190770 7.256620 7.183428 2.307229 7.767354 24 C 9.294703 7.566475 7.257187 1.377042 6.865470 25 C 10.620215 8.979677 8.586990 2.459619 5.389693 26 C 11.800624 10.040455 9.745575 3.737146 4.831699 27 C 13.033127 11.342317 10.983103 4.876842 3.509230 28 C 13.203851 11.689779 11.194431 5.074750 2.595180 29 C 12.168905 10.801823 10.209804 4.229921 3.509901 30 C 10.843300 9.428391 8.869445 2.846422 4.832565 31 C 14.561418 13.095678 12.565217 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556613 16.150012 33 H 2.150959 3.228113 2.128696 7.337081 14.521096 34 H 5.849703 4.197010 4.458637 4.079538 11.144095 35 H 7.404797 6.902251 6.580435 5.470541 10.793853 36 H 6.019963 4.874819 4.031711 2.575223 9.733851 37 H 10.052295 8.035291 8.076486 3.350153 7.730061 38 H 11.846860 9.955568 9.788736 4.091089 5.632998 39 H 13.944171 12.180112 11.881833 5.839019 3.491786 40 H 12.482384 11.275146 10.588620 4.862786 3.493093 41 H 10.065207 8.802944 8.150326 2.480584 5.648541 42 H 3.934048 3.307953 2.069108 4.966093 12.169250 43 H 4.155825 2.792456 2.085175 5.146358 12.506369 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536846 0.000000 14 C 4.054937 3.612954 1.517824 0.000000 15 C 4.648300 4.115897 2.694935 1.576177 0.000000 16 C 5.027090 5.030213 3.891597 2.589793 1.477063 17 C 5.737483 5.718939 4.986140 3.826822 2.449091 18 C 6.304452 5.854520 5.307241 4.375571 2.812551 19 C 5.799483 4.950699 4.520049 3.903509 2.440594 20 C 4.869289 3.899469 3.187469 2.689088 1.467800 21 C 5.471856 4.787255 2.599105 1.467586 1.586036 22 C 6.607363 6.172980 3.887437 2.619800 2.679879 23 C 8.505729 8.405352 6.089165 4.793028 4.887763 24 C 8.792849 8.377005 6.049975 4.835028 4.714231 25 C 10.190594 9.648039 7.335098 6.190039 5.939829 26 C 11.280833 10.866058 8.499029 7.333463 7.180805 27 C 12.570749 12.058861 9.709664 8.584823 8.346706 28 C 12.874723 12.167470 9.904988 8.852595 8.465622 29 C 11.940598 11.100772 8.933494 7.939713 7.450604 30 C 10.577299 9.797500 7.605021 6.570293 6.121293 31 C 14.269980 13.503960 11.266870 10.247662 9.819845 32 H 1.080236 3.137226 4.463163 4.871248 5.415288 33 H 3.151148 1.079554 2.875934 4.062167 4.426049 34 H 5.111423 5.455394 4.160076 2.758440 2.217991 35 H 7.357932 6.902371 6.352154 5.383922 3.811580 36 H 5.944011 4.883083 2.756832 2.175856 2.211829 37 H 9.280394 9.329740 7.031195 5.733942 5.865835 38 H 11.216995 10.979248 8.583613 7.387431 7.379619 39 H 13.424736 12.994869 10.614509 9.476343 9.296439 40 H 12.362264 11.380608 9.328298 8.420042 7.829730 41 H 9.898643 8.991848 6.910811 5.949487 5.391856 42 H 4.146411 2.666620 1.086123 2.177527 2.913915 43 H 3.904327 3.175793 1.092841 2.119792 3.566065 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781829 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338353 0.000000 21 C 2.639223 3.739875 4.070967 3.655336 2.644570 22 C 3.098699 4.144572 4.660763 4.595726 3.858133 23 C 4.749013 5.604988 6.334504 6.635180 6.124407 24 C 4.811369 5.542628 5.966575 6.145807 5.721615 25 C 6.043912 6.588862 6.820109 7.023034 6.761735 26 C 7.161123 7.706962 8.047603 8.346246 8.090298 27 C 8.347402 8.780887 8.986830 9.287696 9.134568 28 C 8.575527 8.889743 8.868524 9.090816 9.046391 29 C 7.677520 7.950102 7.780091 7.900347 7.887777 30 C 6.370650 6.748853 6.679373 6.776517 6.657916 31 C 9.930781 10.168124 10.061334 10.287531 10.318148 32 H 5.552588 6.185628 6.878978 6.532068 5.709908 33 H 5.514354 6.117285 6.007317 4.923651 3.922222 34 H 1.082048 2.112146 3.396918 3.863786 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478092 4.393589 4.389306 3.711919 2.709437 37 H 5.579443 6.380687 7.197276 7.603394 7.135750 38 H 7.264158 7.900894 8.421317 8.772898 8.435990 39 H 9.232924 9.676661 9.953500 10.304649 10.143016 40 H 8.135220 8.303331 7.946427 7.991489 8.076101 41 H 5.778163 6.116037 5.891733 5.864486 5.767045 42 H 4.308446 5.250515 5.277287 4.279117 2.972929 43 H 4.677029 5.874032 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093729 4.721149 3.028613 2.508382 1.400587 27 C 7.279499 5.973867 4.409862 3.779599 2.421906 28 C 7.451412 6.309434 5.209329 4.270313 2.794513 29 C 6.492426 5.521800 4.950464 3.765376 2.422025 30 C 5.132783 4.136958 3.768384 2.486257 1.400036 31 C 8.829591 7.727411 6.620465 5.705549 4.229764 32 H 6.297051 7.320484 9.048921 9.455290 10.881059 33 H 5.004248 6.457202 8.793367 8.604255 9.780504 34 H 2.955116 3.066137 4.302754 4.668306 5.993381 35 H 4.916751 5.316824 6.744177 6.290486 6.954493 36 H 1.085129 2.129936 4.480062 3.913377 4.952071 37 H 4.931858 3.482863 1.080094 2.211294 2.943431 38 H 6.288301 4.840437 2.737652 2.738089 2.162678 39 H 8.220287 6.865251 5.071068 4.653252 3.404501 40 H 6.953441 6.157567 5.889787 4.632796 3.404733 41 H 4.484254 3.744122 4.035079 2.678957 2.147580 42 H 2.758801 4.154202 6.486337 6.218800 7.371958 43 H 3.081955 4.118638 6.094769 6.157276 7.448112 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914068 13.229630 13.601001 12.716222 11.343621 33 H 11.051748 12.176318 12.170708 11.035470 9.787420 34 H 6.966125 8.225411 8.627667 7.874450 6.548893 35 H 8.135606 8.953932 8.743081 7.664047 6.696240 36 H 6.254268 7.324230 7.326305 6.256869 4.969282 37 H 2.922796 4.252808 5.282596 5.303600 4.304176 38 H 1.084274 2.131150 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612758 9.734915 9.782108 8.715251 7.447441 43 H 8.515114 9.743158 10.027377 9.145603 7.828190 31 32 33 34 35 31 C 0.000000 32 H 15.008760 0.000000 33 H 13.459447 4.166778 0.000000 34 H 10.014410 5.505081 6.080327 0.000000 35 H 9.845569 7.895451 7.002166 4.191046 0.000000 36 H 8.644358 6.866965 4.866073 3.964621 5.170737 37 H 6.622280 9.745368 9.771676 5.007315 7.547370 38 H 4.583020 11.782024 11.258120 6.909676 8.579296 39 H 2.675573 14.046862 13.148582 9.030510 9.907944 40 H 2.676266 13.178768 11.221771 8.455990 7.752423 41 H 4.596075 10.709153 8.915645 6.111879 5.939043 42 H 11.090739 5.195539 2.573252 4.784621 6.269203 43 H 11.391956 4.810919 3.530565 4.754609 7.325200 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591021 2.279973 0.000000 39 H 8.313198 4.706326 2.453947 0.000000 40 H 6.588439 6.321196 4.956458 4.302970 0.000000 41 H 4.192336 4.776081 4.296114 4.955310 2.475529 42 H 2.492067 7.491966 8.824267 10.689298 8.995040 43 H 3.226167 6.971166 8.516623 10.593755 9.603814 41 42 43 41 H 0.000000 42 H 6.655251 0.000000 43 H 7.230309 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257198 0.0643492 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7264466086 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6923029107 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000005 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1797 1306. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1797 1306. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001329 -0.000000251 -0.000000138 2 9 -0.000000285 -0.000001757 -0.000000039 3 9 -0.000001228 0.000001168 0.000000133 4 8 0.000001139 0.000000666 -0.000000073 5 1 0.000001292 0.000000768 -0.000000081 6 7 0.000000071 0.000002058 -0.000000030 7 7 0.000001062 0.000001468 -0.000000038 8 7 0.000000314 0.000001770 0.000000021 9 7 0.000000095 -0.000000160 -0.000000035 10 7 -0.000001118 -0.000001939 0.000000050 11 6 0.000000791 0.000001574 -0.000000007 12 6 -0.000000203 0.000002122 0.000000116 13 6 0.000000285 0.000001737 -0.000000033 14 6 0.000000391 0.000000879 -0.000000030 15 6 -0.000000378 0.000000234 0.000000006 16 6 0.000000046 -0.000000465 -0.000000014 17 6 -0.000000264 -0.000001095 0.000000055 18 6 -0.000001427 -0.000000984 0.000000044 19 6 -0.000001530 0.000000031 0.000000070 20 6 -0.000000841 0.000000237 0.000000185 21 6 0.000000036 0.000000586 0.000000000 22 6 0.000000397 0.000000104 0.000000018 23 6 0.000001177 -0.000000748 -0.000000120 24 6 0.000000485 -0.000000538 -0.000000059 25 6 0.000000125 -0.000000876 -0.000000019 26 6 0.000000562 -0.000001238 -0.000000077 27 6 0.000000245 -0.000001529 -0.000000063 28 6 -0.000000515 -0.000001412 0.000000012 29 6 -0.000000947 -0.000001051 0.000000051 30 6 -0.000000629 -0.000000788 0.000000033 31 6 -0.000000892 -0.000001687 0.000000082 32 1 0.000001183 0.000001423 -0.000000069 33 1 -0.000000682 0.000002433 0.000000102 34 1 0.000000660 -0.000000595 -0.000000075 35 1 -0.000001630 -0.000001398 0.000000101 36 1 -0.000000415 0.000000916 0.000000053 37 1 0.000001645 -0.000001071 -0.000000145 38 1 0.000001181 -0.000001269 -0.000000129 39 1 0.000000601 -0.000001770 -0.000000089 40 1 -0.000001566 -0.000001013 0.000000117 41 1 -0.000000988 -0.000000527 0.000000076 42 1 -0.000000298 0.000001908 0.000000055 43 1 0.000000726 0.000002078 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002433 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 0.000000203 RMS 0.000000061 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 43 DE= 4.09D-11 DEPred=-2.23D-11 R=-1.83D+00 Trust test=-1.83D+00 RLast= 4.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00141 0.00177 0.00329 0.01028 0.01089 Eigenvalues --- 0.01237 0.01448 0.01494 0.01593 0.01799 Eigenvalues --- 0.01873 0.01885 0.01949 0.02033 0.02094 Eigenvalues --- 0.02100 0.02151 0.02157 0.02175 0.02187 Eigenvalues --- 0.02200 0.02212 0.02223 0.02257 0.02366 Eigenvalues --- 0.02467 0.02481 0.02528 0.02548 0.02641 Eigenvalues --- 0.02839 0.03200 0.04787 0.05003 0.05247 Eigenvalues --- 0.05406 0.05850 0.06448 0.06515 0.06824 Eigenvalues --- 0.07816 0.08280 0.09162 0.10083 0.12226 Eigenvalues --- 0.12908 0.15260 0.15844 0.15961 0.15980 Eigenvalues --- 0.15998 0.16002 0.16007 0.16060 0.16164 Eigenvalues --- 0.16589 0.17702 0.18126 0.20147 0.20903 Eigenvalues --- 0.21997 0.22425 0.22798 0.22957 0.23822 Eigenvalues --- 0.23880 0.24292 0.24441 0.24612 0.24976 Eigenvalues --- 0.25000 0.25157 0.25512 0.25984 0.27904 Eigenvalues --- 0.29092 0.30185 0.30549 0.31353 0.32421 Eigenvalues --- 0.32613 0.33293 0.34409 0.34850 0.35018 Eigenvalues --- 0.35116 0.35159 0.35280 0.35372 0.35404 Eigenvalues --- 0.35439 0.35540 0.35580 0.35730 0.35774 Eigenvalues --- 0.35983 0.36153 0.36329 0.40213 0.41039 Eigenvalues --- 0.42061 0.42559 0.43808 0.45817 0.46560 Eigenvalues --- 0.46692 0.47894 0.48288 0.49008 0.49747 Eigenvalues --- 0.50816 0.51110 0.51821 0.52516 0.53349 Eigenvalues --- 0.55327 0.56577 0.56741 0.58121 0.60556 Eigenvalues --- 0.64409 0.67018 1.28537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-9.46388644D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51884 0.48116 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 -0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 -0.00000 0.00000 2.53807 R4 2.55200 -0.00000 -0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 0.00000 0.00000 2.05248 R20 2.06517 -0.00000 -0.00000 0.00000 0.00000 2.06517 R21 2.97854 -0.00000 0.00000 -0.00000 -0.00000 2.97854 R22 2.77334 -0.00000 -0.00000 0.00000 0.00000 2.77334 R23 2.79124 -0.00000 -0.00000 0.00000 0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 0.00000 0.00000 2.77374 R25 2.99717 0.00000 0.00000 -0.00000 0.00000 2.99717 R26 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 0.00000 0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 -0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 -0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 -0.00000 0.00000 -0.00000 2.64568 R39 2.61820 0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 0.00000 0.00000 -0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 0.00000 0.00000 2.09533 A7 2.27728 0.00000 0.00000 -0.00000 -0.00000 2.27728 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 -0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 0.00000 -0.00000 0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92440 -0.00000 -0.00000 0.00000 0.00000 1.92440 A16 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 -0.00000 0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 0.00000 -0.00000 2.00475 A23 2.00804 0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11435 -0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 0.00000 -0.00000 0.00000 0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 0.00000 0.00000 2.16552 A28 1.95272 0.00000 0.00000 -0.00000 -0.00000 1.95272 A29 2.07615 0.00000 0.00000 0.00000 0.00000 2.07615 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09809 0.00000 -0.00000 0.00000 0.00000 2.09809 A32 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 -0.00000 0.00000 0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 0.00000 0.00000 2.16626 A40 2.11885 -0.00000 -0.00000 0.00000 0.00000 2.11886 A41 2.05895 0.00000 -0.00000 0.00000 0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 0.00000 -0.00000 -0.00000 2.10809 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12945 A47 1.92664 0.00000 -0.00000 0.00000 0.00000 1.92664 A48 1.94661 -0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24897 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20791 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07706 0.00000 -0.00000 -0.00000 -0.00000 2.07706 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 0.00000 -0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 0.00000 0.00000 2.09549 A67 2.09703 -0.00000 -0.00000 -0.00000 -0.00000 2.09703 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 -0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 0.00000 -0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13244 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84934 0.00000 0.00000 -0.00001 -0.00000 -0.84935 D6 1.68032 -0.00000 0.00000 -0.00000 -0.00000 1.68032 D7 2.90251 0.00000 0.00000 -0.00000 -0.00000 2.90250 D8 -0.00796 0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11802 0.00000 -0.00000 0.00000 0.00000 3.11802 D14 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 0.00000 -0.00000 -3.13690 D16 -0.00421 0.00000 -0.00000 0.00000 0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 0.00000 0.00000 3.13527 D18 -3.11981 0.00000 0.00000 -0.00000 -0.00000 -3.11982 D19 0.01966 -0.00000 0.00000 -0.00000 -0.00000 0.01966 D20 -0.84165 -0.00000 -0.00000 0.00001 0.00000 -0.84165 D21 -2.99531 -0.00000 -0.00000 0.00001 0.00000 -2.99530 D22 1.21494 -0.00000 -0.00000 0.00001 0.00000 1.21494 D23 2.27163 -0.00000 -0.00001 0.00001 0.00000 2.27164 D24 0.11798 -0.00000 -0.00001 0.00001 0.00000 0.11798 D25 -1.95497 -0.00000 -0.00001 0.00001 0.00000 -1.95496 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 -0.00000 0.00000 -0.00000 1.17678 D31 -1.31006 -0.00000 0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61581 0.00000 -0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 -0.00000 -0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 -0.00000 -0.00000 0.80093 D35 -0.50483 -0.00000 -0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89807 -0.00000 0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 -0.00000 0.00000 -0.00000 -0.00000 1.59253 D39 -0.03306 -0.00000 -0.00000 -0.00000 -0.00000 -0.03306 D40 -2.58384 -0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44363 0.00000 -0.00000 0.00000 -0.00000 2.44363 D42 -0.10715 0.00000 -0.00000 0.00000 -0.00000 -0.10715 D43 0.08073 -0.00000 0.00000 -0.00000 0.00000 0.08073 D44 2.67714 -0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 0.00000 0.00000 0.19781 D47 -2.87881 0.00000 0.00000 -0.00001 -0.00001 -2.87881 D48 0.27920 0.00000 0.00000 -0.00001 -0.00001 0.27919 D49 -0.25761 0.00000 0.00000 -0.00001 -0.00000 -0.25761 D50 2.90040 -0.00000 0.00000 -0.00000 -0.00000 2.90039 D51 2.30480 0.00000 0.00000 -0.00001 -0.00001 2.30479 D52 -0.82038 0.00000 0.00000 -0.00001 -0.00001 -0.82039 D53 0.02713 0.00000 -0.00000 0.00001 0.00001 0.02714 D54 3.06912 -0.00000 -0.00000 0.00001 0.00001 3.06913 D55 -2.54456 0.00000 -0.00000 0.00001 0.00001 -2.54455 D56 0.49742 -0.00000 -0.00000 0.00001 0.00001 0.49743 D57 1.18262 -0.00000 -0.00000 0.00001 0.00001 1.18263 D58 -2.05858 -0.00000 -0.00000 0.00001 0.00001 -2.05858 D59 -0.23421 -0.00000 -0.00000 0.00000 0.00000 -0.23420 D60 -2.57214 -0.00000 -0.00000 0.00000 0.00000 -2.57214 D61 2.28111 -0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05682 -0.00000 -0.00000 -0.00000 -0.00000 -0.05683 D63 3.12940 -0.00000 -0.00000 0.00000 0.00000 3.12940 D64 -0.20668 -0.00000 -0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 0.00000 0.00000 -2.84724 D68 0.46482 0.00000 -0.00000 0.00000 0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 -0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 0.00000 0.00000 -0.00000 -0.00000 2.70798 D73 2.79024 -0.00000 0.00000 -0.00001 -0.00001 2.79023 D74 -0.24872 0.00000 0.00000 -0.00000 -0.00000 -0.24872 D75 -0.05473 -0.00000 -0.00001 -0.00001 -0.00001 -0.05474 D76 3.07019 -0.00000 -0.00000 -0.00001 -0.00001 3.07018 D77 1.28108 -0.00000 -0.00001 -0.00001 -0.00001 1.28106 D78 -1.87719 -0.00000 -0.00000 -0.00001 -0.00001 -1.87720 D79 -2.67217 -0.00000 -0.00001 -0.00001 -0.00001 -2.67218 D80 0.45275 -0.00000 -0.00000 -0.00001 -0.00001 0.45274 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95249 -0.00000 -0.00000 -0.00001 -0.00001 -2.95250 D86 0.18968 -0.00000 -0.00000 -0.00001 -0.00001 0.18966 D87 0.19965 -0.00000 -0.00000 -0.00001 -0.00001 0.19964 D88 -2.94137 -0.00000 -0.00000 -0.00001 -0.00001 -2.94138 D89 -3.13206 -0.00000 -0.00000 -0.00000 -0.00000 -3.13206 D90 0.02180 -0.00000 -0.00000 -0.00000 -0.00000 0.02180 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12036 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13405 0.00000 0.00000 0.00000 0.00000 3.13405 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D105 0.00335 0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.183792D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721850 5.243744 7.310637 2 9 0 -1.084182 8.017505 3.886678 3 9 0 3.937999 9.708397 4.055839 4 8 0 3.114085 5.633786 4.849448 5 1 0 3.284106 5.418557 3.910700 6 7 0 5.213042 7.482189 0.928322 7 7 0 4.354716 6.046543 2.436308 8 7 0 4.959638 7.083851 3.063267 9 7 0 2.065442 7.505611 8.473202 10 7 0 -0.534445 9.408739 15.376960 11 6 0 4.530750 6.334523 1.159206 12 6 0 5.460323 7.926951 2.149604 13 6 0 4.959980 7.156823 4.514376 14 6 0 3.561067 6.918531 5.052940 15 6 0 2.448760 8.030808 4.953233 16 6 0 1.090570 7.559654 4.614040 17 6 0 0.150192 8.435736 4.211162 18 6 0 0.392215 9.854544 4.357369 19 6 0 1.681726 10.263497 4.334161 20 6 0 2.691181 9.395238 4.469496 21 6 0 3.116226 7.540163 6.305737 22 6 0 2.335006 6.873582 7.367699 23 6 0 1.062635 5.467362 8.877214 24 6 0 1.343737 6.721194 9.345026 25 6 0 0.941890 7.282061 10.649755 26 6 0 0.408251 6.470589 11.658907 27 6 0 0.024782 7.012430 12.875028 28 6 0 0.177354 8.385450 13.100739 29 6 0 0.716007 9.205967 12.103634 30 6 0 1.093876 8.652894 10.890207 31 6 0 -0.216227 8.951386 14.359610 32 1 0 4.154024 5.693312 0.375729 33 1 0 5.983985 8.833243 2.413894 34 1 0 0.855405 6.507590 4.707234 35 1 0 -0.445332 10.491073 4.637865 36 1 0 3.761070 8.313011 6.711184 37 1 0 0.503701 4.675692 9.354137 38 1 0 0.298466 5.402886 11.505259 39 1 0 -0.386113 6.376939 13.651052 40 1 0 0.834813 10.268845 12.280664 41 1 0 1.511406 9.282095 10.113457 42 1 0 5.357496 8.124326 4.806920 43 1 0 5.603524 6.368681 4.913105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224084 0.000000 3 F 5.952995 5.301889 0.000000 4 O 2.854453 4.922853 4.232151 0.000000 5 H 3.745768 5.083016 4.341817 0.977998 0.000000 6 N 7.611373 6.978070 4.045133 4.816373 4.107792 7 N 5.597817 5.964049 4.025631 2.744591 1.927279 8 N 5.648841 6.170694 2.986166 2.949440 2.509732 9 N 2.566254 5.587340 5.279378 4.211291 5.163077 10 N 9.354337 11.587248 12.176220 11.763951 12.727058 11 C 6.849804 6.465214 4.486074 4.014456 3.156554 12 C 6.914625 6.771718 3.020721 4.248835 3.758913 13 C 4.686622 6.137317 2.786616 2.416452 2.488885 14 C 3.359289 4.913883 2.986577 1.375417 1.905608 15 C 3.722026 3.690446 2.416083 2.489807 2.934030 16 C 3.610206 2.338424 3.610614 2.803390 3.144930 17 C 4.718651 1.343088 3.998909 4.128316 4.360626 18 C 5.634642 2.403332 3.561582 5.046336 5.314182 19 C 5.836003 3.590956 2.340164 4.873540 5.120585 20 C 5.123142 4.060934 1.350458 3.804173 4.059287 21 C 2.868388 4.870639 3.230881 2.398969 3.203998 22 C 1.742294 5.011677 4.644801 2.913013 3.868945 23 C 1.714274 6.001458 7.035606 4.523168 5.440918 24 C 2.542552 6.113001 6.605231 4.952455 5.915556 25 C 3.989083 7.098243 7.638292 6.409274 7.373838 26 C 4.705119 8.063984 8.986054 7.374992 8.331388 27 C 6.080357 9.112102 10.017964 8.709442 9.670719 28 C 6.766171 9.307296 9.884475 9.180405 10.144515 29 C 6.299505 8.495380 8.683356 8.434126 9.384231 30 C 4.982969 7.361866 7.477413 7.048902 7.998223 31 C 8.196998 10.550250 11.135455 10.608516 11.572076 32 H 7.362780 6.720672 5.450760 4.593384 3.650790 33 H 7.418112 7.265913 2.765490 4.940119 4.603244 34 H 3.020884 2.591361 4.491311 2.425982 2.778318 35 H 6.274938 2.662884 4.490538 6.025566 6.337815 36 H 3.733384 5.616192 3.004873 3.326093 4.055622 37 H 2.445907 6.601681 8.074310 5.293795 6.157395 38 H 4.432404 8.172559 9.342242 7.230550 8.160369 39 H 6.777058 9.925813 11.039234 9.501153 10.452917 40 H 7.123177 8.900004 8.808610 9.049963 9.979010 41 H 4.920200 6.863602 6.539481 6.602160 7.519547 42 H 5.271079 6.507954 2.255742 3.352237 3.524677 43 H 4.699046 6.964020 3.829175 2.596427 2.699491 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175155 6.619196 6.149931 0.000000 10 N 15.668706 14.236177 13.682729 7.618607 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402972 12 C 1.323061 2.200113 1.340256 7.189621 14.597804 13 C 3.609666 2.432577 1.452942 4.916534 12.379643 14 C 4.478751 2.870018 2.437648 3.778856 11.382431 15 C 4.913466 3.728926 3.282256 3.579518 10.929423 16 C 5.530397 4.205552 4.195351 3.980758 11.040844 17 C 6.108906 5.151346 5.126014 4.764274 11.229003 18 C 6.373916 5.821749 5.496616 5.025660 11.067467 19 C 5.639646 5.341294 4.740256 4.988470 11.295372 20 C 4.749679 4.256167 3.530706 4.471230 11.374428 21 C 5.772052 4.328653 3.757658 2.408993 9.955203 22 C 7.079482 5.392758 5.045893 1.301639 8.877445 23 C 9.190773 7.256620 7.183429 2.307229 7.767355 24 C 9.294706 7.566475 7.257187 1.377042 6.865470 25 C 10.620219 8.979677 8.586989 2.459619 5.389693 26 C 11.800627 10.040455 9.745575 3.737147 4.831699 27 C 13.033131 11.342317 10.983103 4.876842 3.509230 28 C 13.203854 11.689779 11.194429 5.074750 2.595180 29 C 12.168909 10.801822 10.209800 4.229920 3.509901 30 C 10.843304 9.428391 8.869442 2.846421 4.832565 31 C 14.561422 13.095677 12.565215 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556616 16.150017 33 H 2.150959 3.228113 2.128696 7.337084 14.521095 34 H 5.849703 4.197005 4.458635 4.079553 11.144119 35 H 7.404815 6.902258 6.580442 5.470537 10.793866 36 H 6.019966 4.874819 4.031712 2.575219 9.733845 37 H 10.052297 8.035292 8.076487 3.350153 7.730063 38 H 11.846863 9.955568 9.788738 4.091091 5.632997 39 H 13.944174 12.180112 11.881834 5.839020 3.491786 40 H 12.482388 11.275145 10.588615 4.862785 3.493093 41 H 10.065211 8.802944 8.150322 2.480581 5.648541 42 H 3.934048 3.307953 2.069108 4.966090 12.169241 43 H 4.155824 2.792457 2.085175 5.146351 12.506353 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481032 2.536846 0.000000 14 C 4.054937 3.612955 1.517824 0.000000 15 C 4.648301 4.115901 2.694934 1.576176 0.000000 16 C 5.027092 5.030218 3.891598 2.589793 1.477063 17 C 5.737492 5.718949 4.986142 3.826823 2.449091 18 C 6.304463 5.854533 5.307242 4.375570 2.812551 19 C 5.799492 4.950711 4.520049 3.903507 2.440592 20 C 4.869292 3.899476 3.187469 2.689087 1.467801 21 C 5.471858 4.787258 2.599106 1.467586 1.586036 22 C 6.607364 6.172982 3.887437 2.619800 2.679880 23 C 8.505730 8.405355 6.089165 4.793029 4.887763 24 C 8.792851 8.377007 6.049973 4.835028 4.714235 25 C 10.190597 9.648041 7.335094 6.190039 5.939835 26 C 11.280835 10.866060 8.499028 7.333464 7.180809 27 C 12.570751 12.058863 9.709662 8.584823 8.346712 28 C 12.874726 12.167471 9.904982 8.852595 8.465631 29 C 11.940602 11.100772 8.933484 7.939712 7.450616 30 C 10.577303 9.797500 7.605012 6.570292 6.121304 31 C 14.269983 13.503960 11.266863 10.247661 9.819855 32 H 1.080236 3.137226 4.463163 4.871248 5.415288 33 H 3.151148 1.079554 2.875934 4.062169 4.426055 34 H 5.111420 5.455395 4.160076 2.758440 2.217992 35 H 7.357946 6.902386 6.352154 5.383919 3.811578 36 H 5.944012 4.883085 2.756832 2.175856 2.211829 37 H 9.280395 9.329742 7.031196 5.733943 5.865834 38 H 11.216996 10.979251 8.583615 7.387433 7.379620 39 H 13.424737 12.994871 10.614508 9.476344 9.296443 40 H 12.362268 11.380606 9.328286 8.420039 7.829744 41 H 9.898647 8.991847 6.910799 5.949485 5.391870 42 H 4.146411 2.666620 1.086123 2.177527 2.913915 43 H 3.904327 3.175791 1.092841 2.119792 3.566064 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781827 2.387768 1.353004 0.000000 20 C 2.439716 2.728370 2.347079 1.338353 0.000000 21 C 2.639224 3.739873 4.070962 3.655332 2.644569 22 C 3.098702 4.144570 4.660757 4.595721 3.858133 23 C 4.749013 5.604984 6.334495 6.635172 6.124406 24 C 4.811377 5.542632 5.966574 6.145805 5.721618 25 C 6.043924 6.588872 6.820112 7.023036 6.761741 26 C 7.161129 7.706964 8.047600 8.346244 8.090301 27 C 8.347412 8.780894 8.986831 9.287696 9.134573 28 C 8.575545 8.889761 8.868535 9.090823 9.046400 29 C 7.677543 7.950127 7.780111 7.900360 7.887788 30 C 6.370672 6.748877 6.679391 6.776529 6.657927 31 C 9.930799 10.168144 10.061348 10.287540 10.318158 32 H 5.552590 6.185636 6.878990 6.532077 5.709911 33 H 5.514361 6.117296 6.007332 4.923665 3.922231 34 H 1.082048 2.112146 3.396918 3.863784 3.430030 35 H 3.309498 2.182003 1.088730 2.160649 3.326698 36 H 3.478092 4.393587 4.389300 3.711913 2.709436 37 H 5.579442 6.380681 7.197265 7.603385 7.135748 38 H 7.264158 7.900887 8.421305 8.772889 8.435990 39 H 9.232931 9.676663 9.953496 10.304647 10.143019 40 H 8.135248 8.303365 7.946455 7.991508 8.076115 41 H 5.778191 6.116070 5.891760 5.864505 5.767058 42 H 4.308446 5.250515 5.277287 4.279116 2.972929 43 H 4.677030 5.874033 6.294269 5.557451 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093730 4.721150 3.028613 2.508382 1.400587 27 C 7.279500 5.973867 4.409862 3.779599 2.421906 28 C 7.451411 6.309434 5.209330 4.270313 2.794514 29 C 6.492424 5.521799 4.950465 3.765376 2.422025 30 C 5.132781 4.136958 3.768385 2.486257 1.400036 31 C 8.829590 7.727411 6.620466 5.705549 4.229764 32 H 6.297053 7.320485 9.048922 9.455292 10.881063 33 H 5.004252 6.457205 8.793370 8.604257 9.780505 34 H 2.955119 3.066144 4.302761 4.668320 5.993399 35 H 4.916743 5.316814 6.744162 6.290479 6.954492 36 H 1.085129 2.129935 4.480062 3.913375 4.952067 37 H 4.931858 3.482863 1.080094 2.211294 2.943432 38 H 6.288303 4.840439 2.737651 2.738089 2.162679 39 H 8.220288 6.865251 5.071068 4.653252 3.404501 40 H 6.953439 6.157566 5.889788 4.632796 3.404733 41 H 4.484251 3.744120 4.035080 2.678957 2.147580 42 H 2.758802 4.154202 6.486338 6.218798 7.371954 43 H 3.081954 4.118636 6.094770 6.157271 7.448103 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914070 13.229632 13.601006 12.716228 11.343627 33 H 11.051751 12.176320 12.170708 11.035469 9.787419 34 H 6.966137 8.225427 8.627690 7.874478 6.548920 35 H 8.135595 8.953927 8.743089 7.664066 6.696256 36 H 6.254268 7.324229 7.326300 6.256860 4.969273 37 H 2.922795 4.252808 5.282597 5.303603 4.304178 38 H 1.084274 2.131150 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612758 9.734912 9.782100 8.715240 7.447430 43 H 8.515110 9.743151 10.027364 9.145585 7.828174 31 32 33 34 35 31 C 0.000000 32 H 15.008766 0.000000 33 H 13.459447 4.166777 0.000000 34 H 10.014434 5.505077 6.080329 0.000000 35 H 9.845580 7.895466 7.002182 4.191046 0.000000 36 H 8.644352 6.866966 4.866076 3.964624 5.170727 37 H 6.622281 9.745369 9.771679 5.007320 7.547353 38 H 4.583020 11.782025 11.258126 6.909681 8.579276 39 H 2.675573 14.046864 13.148586 9.030521 9.907933 40 H 2.676266 13.178776 11.221768 8.456022 7.752453 41 H 4.596075 10.709161 8.915643 6.111911 5.939070 42 H 11.090730 5.195539 2.573252 4.784620 6.269201 43 H 11.391941 4.810920 3.530562 4.754610 7.325198 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591025 2.279969 0.000000 39 H 8.313199 4.706325 2.453947 0.000000 40 H 6.588427 6.321199 4.956458 4.302970 0.000000 41 H 4.192322 4.776084 4.296114 4.955309 2.475529 42 H 2.492067 7.491968 8.824271 10.689298 8.995025 43 H 3.226166 6.971167 8.516625 10.593751 9.603791 41 42 43 41 H 0.000000 42 H 6.655236 0.000000 43 H 7.230288 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257193 0.0643491 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7260639017 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6919202137 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 33. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3327 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 33. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3417 2682. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001345 -0.000000307 -0.000000094 2 9 -0.000000151 -0.000001716 -0.000000012 3 9 -0.000001132 0.000001174 0.000000153 4 8 0.000001159 0.000000737 -0.000000121 5 1 0.000001303 0.000000779 -0.000000036 6 7 0.000000058 0.000002100 0.000000031 7 7 0.000001071 0.000001435 -0.000000101 8 7 0.000000351 0.000001814 0.000000053 9 7 -0.000000008 -0.000000084 0.000000016 10 7 -0.000001147 -0.000001946 -0.000000014 11 6 0.000000722 0.000001552 -0.000000017 12 6 -0.000000181 0.000002131 0.000000040 13 6 0.000000357 0.000001768 -0.000000034 14 6 0.000000338 0.000000513 0.000000009 15 6 -0.000000173 0.000000553 -0.000000021 16 6 0.000000067 -0.000000541 0.000000055 17 6 -0.000000619 -0.000001042 0.000000013 18 6 -0.000001209 -0.000000960 0.000000113 19 6 -0.000001394 -0.000000101 0.000000078 20 6 -0.000001228 0.000000290 0.000000074 21 6 0.000000126 0.000000621 -0.000000108 22 6 0.000000393 0.000000036 0.000000010 23 6 0.000001237 -0.000000712 -0.000000116 24 6 0.000000450 -0.000000609 -0.000000032 25 6 0.000000144 -0.000000872 -0.000000026 26 6 0.000000635 -0.000001238 -0.000000115 27 6 0.000000268 -0.000001669 -0.000000053 28 6 -0.000000512 -0.000001465 -0.000000089 29 6 -0.000000946 -0.000000950 -0.000000095 30 6 -0.000000662 -0.000000823 0.000000018 31 6 -0.000000926 -0.000001597 0.000000332 32 1 0.000001156 0.000001437 -0.000000061 33 1 -0.000000683 0.000002413 0.000000120 34 1 0.000000642 -0.000000670 -0.000000034 35 1 -0.000001688 -0.000001392 0.000000043 36 1 -0.000000424 0.000000921 0.000000074 37 1 0.000001658 -0.000001043 -0.000000160 38 1 0.000001234 -0.000001258 -0.000000092 39 1 0.000000640 -0.000001773 -0.000000056 40 1 -0.000001636 -0.000000986 0.000000110 41 1 -0.000001045 -0.000000518 0.000000080 42 1 -0.000000304 0.000001922 0.000000063 43 1 0.000000714 0.000002076 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002413 RMS 0.000000904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000060 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 44 DE= -1.82D-11 DEPred=-1.18D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00166 0.00264 0.00380 0.00965 0.01083 Eigenvalues --- 0.01204 0.01398 0.01487 0.01594 0.01800 Eigenvalues --- 0.01877 0.01886 0.01942 0.02017 0.02092 Eigenvalues --- 0.02100 0.02131 0.02152 0.02158 0.02187 Eigenvalues --- 0.02200 0.02213 0.02224 0.02253 0.02358 Eigenvalues --- 0.02466 0.02496 0.02528 0.02543 0.02638 Eigenvalues --- 0.02830 0.03215 0.04435 0.04824 0.05276 Eigenvalues --- 0.05448 0.05813 0.06442 0.06489 0.06671 Eigenvalues --- 0.07610 0.08298 0.09108 0.10032 0.12215 Eigenvalues --- 0.12974 0.15114 0.15847 0.15948 0.15959 Eigenvalues --- 0.15980 0.15999 0.16003 0.16009 0.16150 Eigenvalues --- 0.16536 0.17605 0.18145 0.20244 0.20907 Eigenvalues --- 0.22005 0.22295 0.22863 0.22954 0.23847 Eigenvalues --- 0.23879 0.24266 0.24432 0.24469 0.24974 Eigenvalues --- 0.25002 0.25156 0.25517 0.25979 0.27771 Eigenvalues --- 0.28983 0.29914 0.30420 0.31280 0.32439 Eigenvalues --- 0.32813 0.33302 0.34293 0.34828 0.35016 Eigenvalues --- 0.35082 0.35143 0.35272 0.35374 0.35410 Eigenvalues --- 0.35443 0.35519 0.35629 0.35719 0.35784 Eigenvalues --- 0.35989 0.36117 0.36442 0.40132 0.40787 Eigenvalues --- 0.42035 0.42560 0.44290 0.45824 0.46372 Eigenvalues --- 0.46663 0.47850 0.48343 0.48764 0.49826 Eigenvalues --- 0.50517 0.51097 0.51745 0.52426 0.53417 Eigenvalues --- 0.55346 0.56568 0.56837 0.58040 0.60569 Eigenvalues --- 0.64399 0.67202 1.28465 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-6.75684417D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65590873D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97854 0.00000 0.00000 0.00001 0.00001 2.97855 R22 2.77334 0.00000 0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99717 R26 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 -0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64401 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27728 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 -0.00000 0.00000 -0.00000 -0.00000 1.94943 A9 2.00039 -0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 -0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92440 -0.00000 0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 -0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 0.00000 -0.00001 -0.00001 2.02453 A27 2.16552 -0.00000 0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07615 -0.00000 0.00000 0.00000 0.00000 2.07615 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09809 A32 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00001 0.00001 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 0.00000 -0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 0.00000 -0.00001 -0.00001 2.11885 A41 2.05895 -0.00000 0.00000 -0.00000 -0.00000 2.05894 A42 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A43 2.10809 0.00000 0.00000 0.00001 0.00001 2.10810 A44 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 0.00000 0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94661 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 0.00000 -0.00000 -0.00000 2.24897 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 0.00000 -0.00000 -0.00000 2.20791 A58 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A61 2.10750 0.00000 0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09703 -0.00000 0.00000 0.00000 0.00000 2.09703 A68 2.09245 0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00666 D2 3.13245 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00768 D4 3.12291 -0.00000 0.00000 -0.00000 -0.00000 3.12291 D5 -0.84935 0.00000 0.00000 0.00002 0.00002 -0.84933 D6 1.68032 -0.00000 0.00000 0.00001 0.00001 1.68033 D7 2.90250 0.00000 0.00000 0.00001 0.00001 2.90251 D8 -0.00796 0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11802 -0.00000 0.00000 -0.00001 -0.00001 3.11801 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11982 0.00000 0.00000 0.00001 0.00001 -3.11981 D19 0.01966 0.00000 0.00000 0.00001 0.00001 0.01967 D20 -0.84165 -0.00000 0.00000 -0.00002 -0.00002 -0.84167 D21 -2.99530 0.00000 0.00000 -0.00002 -0.00002 -2.99533 D22 1.21494 -0.00000 0.00000 -0.00002 -0.00002 1.21492 D23 2.27164 -0.00000 0.00000 -0.00003 -0.00003 2.27161 D24 0.11798 -0.00000 0.00000 -0.00003 -0.00003 0.11795 D25 -1.95496 -0.00000 0.00000 -0.00003 -0.00003 -1.95499 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17678 0.00000 0.00000 -0.00000 -0.00000 1.17677 D31 -1.31006 0.00000 0.00000 0.00000 0.00000 -1.31005 D32 -2.61582 0.00000 0.00000 0.00001 0.00001 -2.61581 D33 -2.99542 -0.00000 0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 0.00000 0.00000 0.80093 D35 -0.50483 0.00000 0.00000 0.00001 0.00001 -0.50482 D36 -0.89807 -0.00000 0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 0.00000 0.00000 2.89829 D38 1.59253 0.00000 0.00000 0.00001 0.00001 1.59253 D39 -0.03306 -0.00000 0.00000 -0.00000 -0.00000 -0.03306 D40 -2.58384 -0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44363 -0.00000 0.00000 -0.00001 -0.00001 2.44362 D42 -0.10715 -0.00000 0.00000 0.00000 0.00000 -0.10715 D43 0.08073 0.00000 0.00000 -0.00000 -0.00000 0.08073 D44 2.67714 0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 -0.00001 -0.00001 -2.39861 D46 0.19781 -0.00000 0.00000 -0.00001 -0.00001 0.19780 D47 -2.87881 0.00000 0.00000 0.00003 0.00003 -2.87879 D48 0.27919 0.00000 0.00000 0.00002 0.00002 0.27921 D49 -0.25761 0.00000 0.00000 0.00002 0.00002 -0.25759 D50 2.90039 0.00000 0.00000 0.00002 0.00002 2.90041 D51 2.30479 0.00000 0.00000 0.00003 0.00003 2.30482 D52 -0.82039 0.00000 0.00000 0.00003 0.00003 -0.82036 D53 0.02714 -0.00000 0.00000 -0.00004 -0.00004 0.02710 D54 3.06913 -0.00000 0.00000 -0.00003 -0.00003 3.06910 D55 -2.54455 -0.00000 0.00000 -0.00003 -0.00003 -2.54458 D56 0.49743 -0.00000 0.00000 -0.00002 -0.00002 0.49741 D57 1.18263 -0.00000 0.00000 -0.00004 -0.00004 1.18258 D58 -2.05858 -0.00000 0.00000 -0.00003 -0.00003 -2.05861 D59 -0.23420 0.00000 0.00000 -0.00001 -0.00001 -0.23422 D60 -2.57214 0.00000 0.00000 -0.00001 -0.00001 -2.57215 D61 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 0.00000 0.00000 0.00001 0.00001 -0.05682 D63 3.12940 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 0.00000 0.00000 -0.00001 -0.00001 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 0.00000 -0.00000 -0.00000 2.91832 D67 -2.84724 0.00000 0.00000 -0.00001 -0.00001 -2.84725 D68 0.46482 -0.00000 0.00000 -0.00001 -0.00001 0.46481 D69 0.48524 -0.00000 0.00000 -0.00001 -0.00001 0.48524 D70 -2.48588 -0.00000 0.00000 -0.00001 -0.00001 -2.48589 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00001 0.00001 2.70799 D73 2.79023 0.00000 0.00000 0.00002 0.00002 2.79025 D74 -0.24872 0.00000 0.00000 0.00001 0.00001 -0.24871 D75 -0.05474 0.00000 0.00000 0.00003 0.00003 -0.05471 D76 3.07018 0.00000 0.00000 0.00003 0.00003 3.07021 D77 1.28106 0.00000 0.00000 0.00003 0.00003 1.28110 D78 -1.87720 0.00000 0.00000 0.00003 0.00003 -1.87717 D79 -2.67218 0.00000 0.00000 0.00003 0.00003 -2.67216 D80 0.45274 0.00000 0.00000 0.00002 0.00002 0.45277 D81 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 0.00000 -0.00000 -0.00000 3.13898 D83 -3.12191 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95250 0.00000 0.00000 0.00003 0.00003 -2.95247 D86 0.18966 0.00000 0.00000 0.00003 0.00003 0.18969 D87 0.19964 0.00000 0.00000 0.00003 0.00003 0.19967 D88 -2.94138 0.00000 0.00000 0.00003 0.00003 -2.94135 D89 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13206 D90 0.02180 0.00000 0.00000 0.00000 0.00000 0.02180 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12036 D93 3.13405 -0.00000 0.00000 -0.00000 -0.00000 3.13405 D94 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D102 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D105 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.217281D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721883 5.243726 7.310652 2 9 0 -1.084159 8.017534 3.886685 3 9 0 3.938042 9.708397 4.055900 4 8 0 3.114077 5.633782 4.849443 5 1 0 3.284097 5.418553 3.910694 6 7 0 5.212979 7.482208 0.928311 7 7 0 4.354705 6.046533 2.436298 8 7 0 4.959623 7.083842 3.063257 9 7 0 2.065454 7.505603 8.473206 10 7 0 -0.534493 9.408751 15.376937 11 6 0 4.530709 6.334529 1.159196 12 6 0 5.460277 7.926961 2.149593 13 6 0 4.959984 7.156801 4.514366 14 6 0 3.561075 6.918518 5.052944 15 6 0 2.448776 8.030813 4.953254 16 6 0 1.090584 7.559671 4.614064 17 6 0 0.150217 8.435758 4.211169 18 6 0 0.392252 9.854563 4.357361 19 6 0 1.681767 10.263512 4.334166 20 6 0 2.691210 9.395241 4.469522 21 6 0 3.116251 7.540147 6.305746 22 6 0 2.335028 6.873568 7.367708 23 6 0 1.062661 5.467348 8.877226 24 6 0 1.343751 6.721185 9.345032 25 6 0 0.941892 7.282056 10.649754 26 6 0 0.408283 6.470581 11.658919 27 6 0 0.024801 7.012426 12.875034 28 6 0 0.177330 8.385455 13.100726 29 6 0 0.715952 9.205975 12.103608 30 6 0 1.093834 8.652897 10.890187 31 6 0 -0.216264 8.951394 14.359591 32 1 0 4.153978 5.693321 0.375719 33 1 0 5.983929 8.833258 2.413883 34 1 0 0.855406 6.507611 4.707272 35 1 0 -0.445295 10.491104 4.637833 36 1 0 3.761106 8.312985 6.711194 37 1 0 0.503729 4.675678 9.354150 38 1 0 0.298534 5.402872 11.505287 39 1 0 -0.386070 6.376933 13.651070 40 1 0 0.834725 10.268859 12.280623 41 1 0 1.511342 9.282101 10.113427 42 1 0 5.357514 8.124297 4.806915 43 1 0 5.603525 6.368648 4.913079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224121 0.000000 3 F 5.952988 5.301900 0.000000 4 O 2.854452 4.922841 4.232153 0.000000 5 H 3.745769 5.083005 4.341830 0.977998 0.000000 6 N 7.611362 6.978000 4.045145 4.816363 4.107782 7 N 5.597819 5.964035 4.025664 2.744593 1.927279 8 N 5.648836 6.170665 2.986177 2.949437 2.509726 9 N 2.566254 5.587335 5.279345 4.211292 5.163079 10 N 9.354337 11.587213 12.176175 11.763952 12.727058 11 C 6.849801 6.465171 4.486104 4.014452 3.156549 12 C 6.914613 6.771657 3.020716 4.248826 3.758903 13 C 4.686616 6.137305 2.786611 2.416452 2.488880 14 C 3.359286 4.913878 2.986574 1.375415 1.905609 15 C 3.722037 3.690444 2.416080 2.489812 2.934040 16 C 3.610225 2.338424 3.610621 2.803387 3.144934 17 C 4.718686 1.343088 3.998917 4.128308 4.360620 18 C 5.634685 2.403331 3.561582 5.046333 5.314176 19 C 5.836037 3.590961 2.340163 4.873544 5.120588 20 C 5.123153 4.060934 1.350459 3.804173 4.059292 21 C 2.868388 4.870646 3.230860 2.398969 3.203998 22 C 1.742294 5.011689 4.644780 2.913013 3.868946 23 C 1.714274 6.001482 7.035588 4.523167 5.440919 24 C 2.542552 6.113004 6.605202 4.952456 5.915557 25 C 3.989083 7.098234 7.638256 6.409275 7.373839 26 C 4.705119 8.063999 8.986020 7.374993 8.331390 27 C 6.080357 9.112106 10.017926 8.709443 9.670720 28 C 6.766170 9.307270 9.884433 9.180406 10.144515 29 C 6.299504 8.495330 8.683312 8.434126 9.384230 30 C 4.982968 7.361820 7.477371 7.048902 7.998222 31 C 8.196998 10.550219 11.135411 10.608518 11.572076 32 H 7.362779 6.720634 5.450797 4.593380 3.650786 33 H 7.418094 7.265839 2.765455 4.940107 4.603232 34 H 3.020890 2.591360 4.491321 2.425981 2.778330 35 H 6.274998 2.662877 4.490537 6.025569 6.337812 36 H 3.733381 5.616203 3.004841 3.326092 4.055622 37 H 2.445908 6.601710 8.074294 5.293795 6.157396 38 H 4.432405 8.172600 9.342212 7.230550 8.160372 39 H 6.777058 9.925831 11.039198 9.501154 10.452919 40 H 7.123176 8.899932 8.808562 9.049963 9.979008 41 H 4.920198 6.863532 6.539437 6.602160 7.519544 42 H 5.271072 6.507947 2.255726 3.352236 3.524673 43 H 4.699037 6.964009 3.829166 2.596426 2.699482 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175140 6.619201 6.149931 0.000000 10 N 15.668688 14.236183 13.682734 7.618608 0.000000 11 C 1.354978 1.320950 2.090666 7.806641 15.402963 12 C 1.323061 2.200113 1.340256 7.189608 14.597795 13 C 3.609666 2.432576 1.452942 4.916542 12.379661 14 C 4.478742 2.870025 2.437647 3.778855 11.382433 15 C 4.913446 3.728941 3.282254 3.579504 10.929400 16 C 5.530363 4.205560 4.195340 3.980738 11.040806 17 C 6.108844 5.151338 5.125989 4.764271 11.228976 18 C 6.373842 5.821736 5.496588 5.025675 11.067459 19 C 5.639589 5.341294 4.740238 4.988480 11.295362 20 C 4.749652 4.256180 3.530700 4.471218 11.374402 21 C 5.772039 4.328658 3.757655 2.408994 9.955205 22 C 7.079469 5.392763 5.045891 1.301639 8.877446 23 C 9.190759 7.256622 7.183426 2.307229 7.767354 24 C 9.294691 7.566479 7.257186 1.377042 6.865471 25 C 10.620203 8.979682 8.586990 2.459619 5.389693 26 C 11.800612 10.040459 9.745573 3.737145 4.831700 27 C 13.033115 11.342321 10.983103 4.876841 3.509230 28 C 13.203837 11.689784 11.194432 5.074750 2.595181 29 C 12.168890 10.801828 10.209806 4.229922 3.509902 30 C 10.843286 9.428396 8.869447 2.846423 4.832565 31 C 14.561404 13.095683 12.565219 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556611 16.150006 33 H 2.150959 3.228113 2.128696 7.337065 14.521081 34 H 5.849686 4.197024 4.458634 4.079518 11.144065 35 H 7.404733 6.902244 6.580415 5.470573 10.793878 36 H 6.019955 4.874823 4.031709 2.575226 9.733857 37 H 10.052284 8.035294 8.076484 3.350152 7.730061 38 H 11.846849 9.955571 9.788732 4.091087 5.632998 39 H 13.944159 12.180116 11.881832 5.839018 3.491786 40 H 12.482369 11.275152 10.588624 4.862788 3.493093 41 H 10.065192 8.802950 8.150330 2.480586 5.648541 42 H 3.934049 3.307953 2.069108 4.966099 12.169262 43 H 4.155830 2.792446 2.085175 5.146370 12.506391 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054936 3.612945 1.517824 0.000000 15 C 4.648301 4.115877 2.694937 1.576182 0.000000 16 C 5.027081 5.030183 3.891594 2.589792 1.477061 17 C 5.737457 5.718891 4.986132 3.826820 2.449090 18 C 6.304421 5.854466 5.307236 4.375573 2.812551 19 C 5.799467 4.950654 4.520048 3.903515 2.440598 20 C 4.869289 3.899443 3.187469 2.689090 1.467799 21 C 5.471854 4.787243 2.599106 1.467585 1.586036 22 C 6.607360 6.172969 3.887439 2.619799 2.679878 23 C 8.505725 8.405342 6.089165 4.793027 4.887763 24 C 8.792845 8.376994 6.049979 4.835027 4.714226 25 C 10.190590 9.648029 7.335104 6.190038 5.939820 26 C 11.280829 10.866047 8.499031 7.333462 7.180800 27 C 12.570745 12.058851 9.709668 8.584821 8.346699 28 C 12.874718 12.167460 9.904997 8.852595 8.465610 29 C 11.940592 11.100762 8.933506 7.939714 7.450588 30 C 10.577293 9.797490 7.605032 6.570294 6.121277 31 C 14.269975 13.503950 11.266880 10.247662 9.819832 32 H 1.080236 3.137226 4.463162 4.871249 5.415293 33 H 3.151148 1.079554 2.875935 4.062154 4.426017 34 H 5.111423 5.455375 4.160075 2.758438 2.217990 35 H 7.357896 6.902315 6.352154 5.383929 3.811583 36 H 5.944010 4.883073 2.756832 2.175855 2.211828 37 H 9.280390 9.329730 7.031195 5.733941 5.865836 38 H 11.216991 10.979236 8.583610 7.387428 7.379617 39 H 13.424732 12.994858 10.614511 9.476341 9.296434 40 H 12.362257 11.380598 9.328313 8.420043 7.829710 41 H 9.898637 8.991838 6.910826 5.949489 5.391835 42 H 4.146412 2.666621 1.086123 2.177527 2.913917 43 H 3.904323 3.175801 1.092841 2.119792 3.566069 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412487 1.446707 0.000000 19 C 2.781833 2.387773 1.353006 0.000000 20 C 2.439716 2.728370 2.347076 1.338354 0.000000 21 C 2.639222 3.739883 4.070982 3.655351 2.644570 22 C 3.098699 4.144583 4.660784 4.595742 3.858132 23 C 4.749015 5.605006 6.334531 6.635200 6.124408 24 C 4.811362 5.542637 5.966596 6.145820 5.721610 25 C 6.043901 6.588866 6.820126 7.023044 6.761726 26 C 7.161120 7.706977 8.047630 8.346262 8.090292 27 C 8.347395 8.780898 8.986853 9.287708 9.134560 28 C 8.575511 8.889740 8.868535 9.090820 9.046377 29 C 7.677496 7.950087 7.780090 7.900342 7.887758 30 C 6.370626 6.748840 6.679374 6.776515 6.657899 31 C 9.930763 10.168120 10.061343 10.287533 10.318133 32 H 5.552586 6.185607 6.878952 6.532058 5.709915 33 H 5.514313 6.117224 6.007247 4.923587 3.922177 34 H 1.082048 2.112146 3.396917 3.863790 3.430031 35 H 3.309499 2.182000 1.088730 2.160649 3.326696 36 H 3.478092 4.393599 4.389325 3.711936 2.709437 37 H 5.579447 6.380707 7.197304 7.603414 7.135751 38 H 7.264164 7.900920 8.421353 8.772920 8.435988 39 H 9.232922 9.676677 9.953528 10.304666 10.143010 40 H 8.135189 8.303307 7.946415 7.991476 8.076079 41 H 5.778130 6.116012 5.891721 5.864475 5.767022 42 H 4.308443 5.250510 5.277286 4.279118 2.972930 43 H 4.677027 5.874026 6.294267 5.557454 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.889246 2.423843 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864654 3.588804 2.539608 1.475929 0.000000 26 C 6.093728 4.721148 3.028614 2.508381 1.400587 27 C 7.279499 5.973866 4.409863 3.779599 2.421906 28 C 7.451413 6.309434 5.209329 4.270313 2.794513 29 C 6.492428 5.521800 4.950463 3.765376 2.422025 30 C 5.132785 4.136959 3.768383 2.486257 1.400035 31 C 8.829592 7.727411 6.620465 5.705549 4.229764 32 H 6.297052 7.320483 9.048918 9.455287 10.881056 33 H 5.004230 6.457186 8.793352 8.604239 9.780488 34 H 2.955109 3.066126 4.302746 4.668288 5.993358 35 H 4.916776 5.316858 6.744220 6.290524 6.954529 36 H 1.085129 2.129937 4.480061 3.913379 4.952074 37 H 4.931858 3.482862 1.080094 2.211294 2.943431 38 H 6.288298 4.840435 2.737654 2.738089 2.162678 39 H 8.220286 6.865249 5.071070 4.653252 3.404501 40 H 6.953444 6.157568 5.889786 4.632796 3.404733 41 H 4.484257 3.744123 4.035077 2.678956 2.147580 42 H 2.758802 4.154203 6.486337 6.218804 7.371964 43 H 3.081958 4.118643 6.094773 6.157286 7.448126 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914066 13.229626 13.600996 12.716216 11.343615 33 H 11.051731 12.176302 12.170692 11.035455 9.787405 34 H 6.966110 8.225393 8.627639 7.874415 6.548858 35 H 8.135653 8.953976 8.743111 7.664063 6.696257 36 H 6.254267 7.324231 7.326311 6.256878 4.969292 37 H 2.922798 4.252809 5.282595 5.303598 4.304173 38 H 1.084274 2.131150 3.384658 3.872444 3.401986 39 H 2.146725 1.083927 2.157419 3.407723 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612759 9.734918 9.782117 8.715266 7.447455 43 H 8.515122 9.743169 10.027396 9.145628 7.828214 31 32 33 34 35 31 C 0.000000 32 H 15.008755 0.000000 33 H 13.459432 4.166778 0.000000 34 H 10.014381 5.505087 6.080297 0.000000 35 H 9.845596 7.895419 7.002094 4.191045 0.000000 36 H 8.644364 6.866966 4.866057 3.964615 5.170768 37 H 6.622279 9.745365 9.771662 5.007308 7.547415 38 H 4.583021 11.782024 11.258103 6.909672 8.579353 39 H 2.675573 14.046860 13.148566 9.030496 9.907994 40 H 2.676266 13.178761 11.221757 8.455949 7.752425 41 H 4.596075 10.709146 8.915630 6.111838 5.939044 42 H 11.090749 5.195540 2.573252 4.784619 6.269207 43 H 11.391977 4.810913 3.530579 4.754608 7.325205 36 37 38 39 40 36 H 0.000000 37 H 5.552092 0.000000 38 H 6.591016 2.279979 0.000000 39 H 8.313197 4.706328 2.453948 0.000000 40 H 6.588452 6.321193 4.956458 4.302970 0.000000 41 H 4.192352 4.776078 4.296114 4.955310 2.475529 42 H 2.492067 7.491966 8.824263 10.689299 8.995059 43 H 3.226170 6.971168 8.516623 10.593762 9.603844 41 42 43 41 H 0.000000 42 H 6.655270 0.000000 43 H 7.230338 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257202 0.0643493 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7268664165 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6927227056 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000004 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1797. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1797 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1797. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3417 2682. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001413 -0.000000198 -0.000000080 2 9 -0.000000279 -0.000001744 -0.000000026 3 9 -0.000001134 0.000001095 0.000000019 4 8 0.000001048 0.000000642 -0.000000061 5 1 0.000001311 0.000000750 -0.000000108 6 7 0.000000220 0.000001936 0.000000106 7 7 0.000000778 0.000001404 0.000000020 8 7 0.000000466 0.000001714 -0.000000051 9 7 0.000000152 -0.000000196 -0.000000016 10 7 -0.000001115 -0.000001965 0.000000022 11 6 0.000000849 0.000001693 -0.000000094 12 6 -0.000000235 0.000002296 -0.000000002 13 6 0.000000180 0.000001701 0.000000081 14 6 0.000000514 0.000001317 0.000000040 15 6 -0.000000336 -0.000000191 0.000000115 16 6 0.000000034 -0.000000532 -0.000000123 17 6 -0.000000283 -0.000001077 -0.000000003 18 6 -0.000001333 -0.000000715 0.000000034 19 6 -0.000001777 -0.000000345 0.000000177 20 6 -0.000000791 0.000000572 0.000000145 21 6 -0.000000097 0.000000595 0.000000055 22 6 0.000000412 0.000000180 -0.000000120 23 6 0.000001029 -0.000000749 -0.000000048 24 6 0.000000521 -0.000000593 -0.000000057 25 6 0.000000119 -0.000000944 -0.000000016 26 6 0.000000550 -0.000001215 0.000000002 27 6 0.000000249 -0.000001565 -0.000000146 28 6 -0.000000512 -0.000001379 0.000000022 29 6 -0.000000936 -0.000001116 0.000000048 30 6 -0.000000653 -0.000000679 0.000000072 31 6 -0.000000871 -0.000001677 0.000000030 32 1 0.000001176 0.000001430 -0.000000051 33 1 -0.000000655 0.000002359 0.000000062 34 1 0.000000666 -0.000000627 -0.000000102 35 1 -0.000001608 -0.000001443 0.000000168 36 1 -0.000000398 0.000000914 0.000000044 37 1 0.000001646 -0.000001081 -0.000000128 38 1 0.000001169 -0.000001280 -0.000000140 39 1 0.000000591 -0.000001773 -0.000000087 40 1 -0.000001555 -0.000001001 0.000000122 41 1 -0.000000971 -0.000000526 0.000000096 42 1 -0.000000222 0.000001923 0.000000050 43 1 0.000000668 0.000002092 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002359 RMS 0.000000901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000076 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 45 DE= 1.82D-11 DEPred=-3.22D-11 R=-5.65D-01 Trust test=-5.65D-01 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00149 0.00202 0.00307 0.01017 0.01090 Eigenvalues --- 0.01212 0.01457 0.01497 0.01590 0.01799 Eigenvalues --- 0.01880 0.01887 0.01969 0.02032 0.02094 Eigenvalues --- 0.02100 0.02151 0.02157 0.02179 0.02187 Eigenvalues --- 0.02202 0.02212 0.02225 0.02262 0.02367 Eigenvalues --- 0.02468 0.02496 0.02531 0.02549 0.02646 Eigenvalues --- 0.02837 0.03208 0.04857 0.05049 0.05307 Eigenvalues --- 0.05439 0.05858 0.06463 0.06525 0.06747 Eigenvalues --- 0.07704 0.08294 0.09144 0.10108 0.12186 Eigenvalues --- 0.12985 0.15306 0.15848 0.15961 0.15977 Eigenvalues --- 0.15998 0.16002 0.16008 0.16037 0.16156 Eigenvalues --- 0.16578 0.17694 0.18183 0.20160 0.20907 Eigenvalues --- 0.21995 0.22336 0.22791 0.22962 0.23824 Eigenvalues --- 0.23893 0.24260 0.24454 0.24687 0.24984 Eigenvalues --- 0.25001 0.25185 0.25537 0.25982 0.28026 Eigenvalues --- 0.29044 0.30178 0.30644 0.31237 0.32456 Eigenvalues --- 0.32678 0.33303 0.34412 0.34854 0.35022 Eigenvalues --- 0.35100 0.35168 0.35272 0.35368 0.35405 Eigenvalues --- 0.35442 0.35533 0.35619 0.35713 0.35777 Eigenvalues --- 0.35985 0.36114 0.36370 0.40316 0.40984 Eigenvalues --- 0.42071 0.42558 0.43853 0.45813 0.46546 Eigenvalues --- 0.46672 0.47874 0.48173 0.49049 0.49823 Eigenvalues --- 0.50825 0.51178 0.51888 0.52462 0.53381 Eigenvalues --- 0.55481 0.56628 0.56827 0.58219 0.60620 Eigenvalues --- 0.64405 0.67128 1.28478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.38279741D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41503 0.58497 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 -0.00000 0.00000 -0.00000 2.53807 R4 2.55200 0.00000 -0.00000 0.00000 -0.00000 2.55200 R5 1.84815 0.00000 -0.00000 0.00000 -0.00000 1.84815 R6 2.59916 0.00000 0.00000 -0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 -0.00000 0.00000 0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 -0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 -0.00000 0.00000 2.60223 R15 2.19195 -0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 -0.00000 0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 -0.00001 0.00000 -0.00001 2.97855 R22 2.77333 -0.00000 0.00000 -0.00000 0.00000 2.77333 R23 2.79124 0.00000 0.00000 -0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 -0.00000 0.00000 2.77374 R25 2.99717 -0.00000 -0.00000 0.00000 0.00000 2.99717 R26 2.54527 -0.00000 -0.00000 0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 0.00000 -0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 0.00000 -0.00000 2.05740 R31 2.52912 0.00000 -0.00000 0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 0.00000 -0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 0.00000 0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64401 -0.00000 -0.00000 0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 -0.00000 0.00000 -0.00000 1.86615 A3 1.79420 0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 0.00000 -0.00000 0.00000 -0.00000 2.27729 A8 1.94943 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 0.00000 0.00000 -0.00000 0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 0.00000 -0.00000 0.00000 0.00000 1.96232 A19 1.87555 -0.00000 -0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 -0.00000 0.00000 -0.00000 1.90564 A21 1.97542 0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 -0.00000 0.00000 2.11435 A25 2.11269 -0.00000 -0.00000 0.00000 0.00000 2.11269 A26 2.02453 0.00000 0.00000 -0.00000 0.00000 2.02454 A27 2.16552 -0.00000 0.00000 -0.00000 0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 0.00000 -0.00000 1.95272 A29 2.07615 0.00000 -0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09809 0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 -0.00000 0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 0.00000 -0.00000 0.00000 2.10185 A34 2.10759 -0.00000 0.00000 -0.00000 0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 -0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 -0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 -0.00000 0.00000 2.11885 A41 2.05894 0.00000 0.00000 -0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 -0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 0.00000 -0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12945 A47 1.92664 0.00000 0.00000 -0.00000 0.00000 1.92664 A48 1.94661 -0.00000 -0.00000 -0.00000 -0.00000 1.94661 A49 1.99233 -0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24897 0.00000 0.00000 0.00000 0.00000 2.24897 A55 1.99704 0.00000 -0.00000 0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20791 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 -0.00000 0.00000 -0.00000 0.00000 2.11825 A59 2.08788 -0.00000 0.00000 -0.00000 0.00000 2.08788 A60 2.07706 0.00000 -0.00000 0.00000 -0.00000 2.07706 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 0.00000 2.08860 A65 2.09908 0.00000 -0.00000 0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 -0.00000 0.00000 2.09549 A67 2.09703 0.00000 -0.00000 0.00000 -0.00000 2.09703 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 -0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 0.00000 -0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D1 0.00666 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13244 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00768 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84933 -0.00000 -0.00001 0.00001 -0.00000 -0.84933 D6 1.68033 0.00000 -0.00001 0.00001 0.00000 1.68033 D7 2.90251 0.00000 -0.00000 0.00001 0.00000 2.90251 D8 -0.00796 -0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 -0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11801 0.00000 0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 0.00000 0.00000 -0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 -0.00000 0.00000 0.00000 -3.11981 D19 0.01967 -0.00000 -0.00000 0.00001 0.00000 0.01967 D20 -0.84167 0.00000 0.00001 -0.00001 0.00000 -0.84167 D21 -2.99533 -0.00000 0.00001 -0.00001 0.00000 -2.99532 D22 1.21492 0.00000 0.00001 -0.00001 0.00000 1.21492 D23 2.27161 0.00000 0.00002 -0.00002 -0.00000 2.27161 D24 0.11795 -0.00000 0.00002 -0.00002 -0.00000 0.11795 D25 -1.95499 0.00000 0.00002 -0.00002 -0.00000 -1.95499 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 0.00000 -0.00000 -3.13482 D30 1.17677 -0.00000 0.00000 -0.00000 0.00000 1.17678 D31 -1.31005 0.00000 -0.00000 0.00000 -0.00000 -1.31005 D32 -2.61581 -0.00000 -0.00000 0.00000 -0.00000 -2.61581 D33 -2.99542 0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 0.00000 -0.00000 0.00000 -0.00000 0.80093 D35 -0.50482 -0.00000 -0.00000 0.00000 -0.00000 -0.50482 D36 -0.89807 -0.00000 0.00000 0.00000 0.00000 -0.89807 D37 2.89829 0.00000 -0.00000 0.00000 -0.00000 2.89829 D38 1.59253 -0.00000 -0.00000 0.00000 -0.00000 1.59253 D39 -0.03306 -0.00000 0.00000 -0.00000 -0.00000 -0.03306 D40 -2.58384 0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44362 0.00000 0.00000 -0.00000 -0.00000 2.44362 D42 -0.10715 0.00000 -0.00000 -0.00000 -0.00000 -0.10715 D43 0.08073 -0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 -0.00000 0.00000 0.00000 2.67714 D45 -2.39861 -0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 0.00000 0.00000 -0.00000 0.00000 0.19780 D47 -2.87879 -0.00000 -0.00002 0.00000 -0.00001 -2.87880 D48 0.27921 0.00000 -0.00001 0.00000 -0.00001 0.27920 D49 -0.25759 -0.00000 -0.00001 0.00000 -0.00001 -0.25760 D50 2.90041 -0.00000 -0.00001 0.00000 -0.00001 2.90040 D51 2.30482 -0.00000 -0.00002 0.00000 -0.00001 2.30481 D52 -0.82036 -0.00000 -0.00002 0.00000 -0.00001 -0.82038 D53 0.02710 0.00000 0.00002 -0.00001 0.00002 0.02712 D54 3.06910 0.00000 0.00002 -0.00000 0.00001 3.06911 D55 -2.54458 0.00000 0.00002 -0.00001 0.00001 -2.54457 D56 0.49741 0.00000 0.00001 -0.00000 0.00001 0.49742 D57 1.18258 0.00000 0.00002 -0.00001 0.00002 1.18260 D58 -2.05861 -0.00000 0.00002 -0.00001 0.00001 -2.05860 D59 -0.23422 -0.00000 0.00001 -0.00000 0.00000 -0.23421 D60 -2.57215 -0.00000 0.00000 -0.00000 0.00000 -2.57214 D61 2.28111 -0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05682 -0.00000 -0.00000 -0.00000 -0.00000 -0.05682 D63 3.12939 0.00000 0.00000 -0.00000 0.00000 3.12940 D64 -0.20668 -0.00000 0.00000 -0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91832 -0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84725 -0.00000 0.00000 -0.00000 0.00000 -2.84725 D68 0.46481 0.00000 0.00001 -0.00000 0.00001 0.46482 D69 0.48524 0.00000 0.00000 -0.00000 0.00000 0.48524 D70 -2.48589 0.00000 0.00001 -0.00000 0.00001 -2.48588 D71 -0.25182 -0.00000 -0.00000 0.00000 -0.00000 -0.25182 D72 2.70799 -0.00000 -0.00001 0.00000 -0.00000 2.70798 D73 2.79025 -0.00000 -0.00001 0.00000 -0.00001 2.79025 D74 -0.24871 -0.00000 -0.00001 0.00000 -0.00000 -0.24871 D75 -0.05471 -0.00000 -0.00002 -0.00001 -0.00002 -0.05474 D76 3.07021 -0.00000 -0.00001 -0.00001 -0.00002 3.07018 D77 1.28110 -0.00000 -0.00002 -0.00001 -0.00003 1.28107 D78 -1.87717 -0.00000 -0.00002 -0.00001 -0.00002 -1.87719 D79 -2.67216 -0.00000 -0.00001 -0.00001 -0.00002 -2.67218 D80 0.45277 -0.00000 -0.00001 -0.00001 -0.00002 0.45274 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95247 -0.00000 -0.00002 -0.00000 -0.00002 -2.95249 D86 0.18969 -0.00000 -0.00002 -0.00000 -0.00002 0.18967 D87 0.19967 -0.00000 -0.00002 -0.00000 -0.00002 0.19965 D88 -2.94135 -0.00000 -0.00002 -0.00000 -0.00002 -2.94137 D89 -3.13206 -0.00000 -0.00000 0.00000 -0.00000 -3.13206 D90 0.02180 -0.00000 -0.00000 -0.00000 -0.00000 0.02180 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12036 -0.00000 -0.00000 -0.00000 -0.00000 -3.12036 D93 3.13405 0.00000 0.00000 -0.00000 0.00000 3.13405 D94 -0.00636 -0.00000 0.00000 -0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D102 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D105 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.374503D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721853 5.243741 7.310640 2 9 0 -1.084167 8.017510 3.886659 3 9 0 3.938019 9.708401 4.055876 4 8 0 3.114083 5.633785 4.849449 5 1 0 3.284111 5.418553 3.910702 6 7 0 5.213003 7.482202 0.928320 7 7 0 4.354726 6.046531 2.436310 8 7 0 4.959633 7.083848 3.063267 9 7 0 2.065446 7.505608 8.473206 10 7 0 -0.534452 9.408740 15.376958 11 6 0 4.530738 6.334521 1.159207 12 6 0 5.460289 7.926964 2.149601 13 6 0 4.959982 7.156816 4.514375 14 6 0 3.561071 6.918527 5.052944 15 6 0 2.448765 8.030810 4.953240 16 6 0 1.090578 7.559659 4.614042 17 6 0 0.150205 8.435740 4.211149 18 6 0 0.392229 9.854548 4.357348 19 6 0 1.681741 10.263503 4.334154 20 6 0 2.691192 9.395240 4.469507 21 6 0 3.116233 7.540158 6.305741 22 6 0 2.335011 6.873578 7.367703 23 6 0 1.062636 5.467361 8.877217 24 6 0 1.343739 6.721192 9.345029 25 6 0 0.941891 7.282059 10.649757 26 6 0 0.408257 6.470587 11.658911 27 6 0 0.024786 7.012428 12.875031 28 6 0 0.177350 8.385450 13.100738 29 6 0 0.715998 9.205968 12.103632 30 6 0 1.093869 8.652893 10.890205 31 6 0 -0.216232 8.951386 14.359609 32 1 0 4.154017 5.693305 0.375732 33 1 0 5.983934 8.833266 2.413889 34 1 0 0.855408 6.507596 4.707243 35 1 0 -0.445321 10.491081 4.637826 36 1 0 3.761079 8.313004 6.711189 37 1 0 0.503700 4.675692 9.354138 38 1 0 0.298479 5.402883 11.505266 39 1 0 -0.386104 6.376937 13.651058 40 1 0 0.834798 10.268846 12.280659 41 1 0 1.511395 9.282095 10.113453 42 1 0 5.357504 8.124316 4.806921 43 1 0 5.603525 6.368670 4.913098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224096 0.000000 3 F 5.952988 5.301896 0.000000 4 O 2.854453 4.922845 4.232153 0.000000 5 H 3.745769 5.083012 4.341828 0.977998 0.000000 6 N 7.611363 6.978013 4.045139 4.816364 4.107782 7 N 5.597820 5.964044 4.025659 2.744594 1.927280 8 N 5.648840 6.170674 2.986176 2.949438 2.509727 9 N 2.566254 5.587353 5.279358 4.211291 5.163079 10 N 9.354337 11.587264 12.176194 11.763951 12.727060 11 C 6.849800 6.465184 4.486098 4.014452 3.156549 12 C 6.914616 6.771667 3.020713 4.248827 3.758903 13 C 4.686623 6.137309 2.786614 2.416452 2.488880 14 C 3.359289 4.913880 2.986575 1.375416 1.905609 15 C 3.722028 3.690444 2.416081 2.489809 2.934038 16 C 3.610211 2.338424 3.610618 2.803387 3.144934 17 C 4.718662 1.343088 3.998913 4.128310 4.360626 18 C 5.634658 2.403332 3.561582 5.046334 5.314181 19 C 5.836016 3.590959 2.340164 4.873542 5.120590 20 C 5.123143 4.060934 1.350458 3.804173 4.059293 21 C 2.868388 4.870645 3.230867 2.398969 3.203998 22 C 1.742294 5.011689 4.644787 2.913013 3.868946 23 C 1.714274 6.001474 7.035594 4.523168 5.440919 24 C 2.542552 6.113017 6.605213 4.952455 5.915557 25 C 3.989083 7.098260 7.638271 6.409274 7.373839 26 C 4.705119 8.064006 8.986033 7.374992 8.331389 27 C 6.080357 9.112124 10.017942 8.709442 9.670720 28 C 6.766171 9.307313 9.884451 9.180405 10.144516 29 C 6.299504 8.495391 8.683331 8.434125 9.384232 30 C 4.982968 7.361876 7.477389 7.048902 7.998224 31 C 8.196998 10.550266 11.135430 10.608517 11.572077 32 H 7.362777 6.720648 5.450790 4.593381 3.650786 33 H 7.418099 7.265849 2.765456 4.940108 4.603234 34 H 3.020882 2.591360 4.491316 2.425980 2.778325 35 H 6.274962 2.662880 4.490537 6.025567 6.337816 36 H 3.733384 5.616199 3.004851 3.326092 4.055622 37 H 2.445907 6.601697 8.074298 5.293796 6.157396 38 H 4.432404 8.172586 9.342224 7.230549 8.160370 39 H 6.777058 9.925838 11.039212 9.501153 10.452918 40 H 7.123176 8.900010 8.808583 9.049962 9.979011 41 H 4.920199 6.863606 6.539456 6.602160 7.519548 42 H 5.271079 6.507950 2.255733 3.352236 3.524673 43 H 4.699048 6.964013 3.829170 2.596426 2.699482 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175143 6.619201 6.149930 0.000000 10 N 15.668693 14.236183 13.682730 7.618608 0.000000 11 C 1.354978 1.320950 2.090666 7.806644 15.402968 12 C 1.323061 2.200114 1.340256 7.189609 14.597793 13 C 3.609666 2.432576 1.452942 4.916537 12.379648 14 C 4.478742 2.870025 2.437647 3.778855 11.382431 15 C 4.913447 3.728940 3.282255 3.579515 10.929418 16 C 5.530365 4.205561 4.195342 3.980758 11.040842 17 C 6.108856 5.151347 5.125997 4.764286 11.229015 18 C 6.373862 5.821749 5.496599 5.025680 11.067488 19 C 5.639605 5.341302 4.740246 4.988482 11.295382 20 C 4.749658 4.256182 3.530704 4.471227 11.374421 21 C 5.772041 4.328659 3.757657 2.408993 9.955204 22 C 7.079471 5.392763 5.045892 1.301639 8.877446 23 C 9.190761 7.256623 7.183428 2.307229 7.767355 24 C 9.294694 7.566480 7.257186 1.377042 6.865471 25 C 10.620206 8.979682 8.586988 2.459619 5.389693 26 C 11.800615 10.040459 9.745574 3.737146 4.831700 27 C 13.033119 11.342321 10.983102 4.876842 3.509230 28 C 13.203841 11.689784 11.194429 5.074750 2.595180 29 C 12.168895 10.801829 10.209801 4.229920 3.509902 30 C 10.843290 9.428397 8.869442 2.846421 4.832565 31 C 14.561409 13.095683 12.565215 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556615 16.150015 33 H 2.150959 3.228113 2.128696 7.337066 14.521077 34 H 5.849679 4.197016 4.458631 4.079546 11.144109 35 H 7.404756 6.902257 6.580426 5.470570 10.793904 36 H 6.019957 4.874824 4.031711 2.575220 9.733847 37 H 10.052286 8.035295 8.076486 3.350153 7.730062 38 H 11.846852 9.955571 9.788736 4.091090 5.632998 39 H 13.944162 12.180116 11.881833 5.839020 3.491786 40 H 12.482374 11.275152 10.588617 4.862785 3.493093 41 H 10.065197 8.802951 8.150323 2.480583 5.648541 42 H 3.934049 3.307953 2.069108 4.966093 12.169247 43 H 4.155829 2.792446 2.085175 5.146358 12.506365 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054936 3.612945 1.517824 0.000000 15 C 4.648301 4.115878 2.694936 1.576179 0.000000 16 C 5.027082 5.030185 3.891595 2.589792 1.477062 17 C 5.737469 5.718901 4.986136 3.826821 2.449090 18 C 6.304439 5.854482 5.307239 4.375572 2.812551 19 C 5.799480 4.950667 4.520049 3.903511 2.440595 20 C 4.869293 3.899448 3.187470 2.689088 1.467800 21 C 5.471856 4.787245 2.599107 1.467586 1.586037 22 C 6.607361 6.172971 3.887438 2.619800 2.679880 23 C 8.505726 8.405344 6.089167 4.793029 4.887763 24 C 8.792847 8.376995 6.049975 4.835028 4.714233 25 C 10.190593 9.648029 7.335097 6.190038 5.939832 26 C 11.280831 10.866049 8.499029 7.333463 7.180807 27 C 12.570748 12.058852 9.709664 8.584822 8.346709 28 C 12.874722 12.167459 9.904986 8.852594 8.465626 29 C 11.940598 11.100760 8.933490 7.939712 7.450609 30 C 10.577299 9.797488 7.605018 6.570292 6.121298 31 C 14.269980 13.503949 11.266868 10.247661 9.819850 32 H 1.080236 3.137226 4.463162 4.871249 5.415293 33 H 3.151148 1.079554 2.875935 4.062155 4.426020 34 H 5.111415 5.455370 4.160074 2.758439 2.217991 35 H 7.357917 6.902332 6.352154 5.383924 3.811581 36 H 5.944012 4.883076 2.756833 2.175855 2.211829 37 H 9.280391 9.329732 7.031198 5.733943 5.865834 38 H 11.216992 10.979241 8.583615 7.387431 7.379619 39 H 13.424734 12.994861 10.614510 9.476343 9.296441 40 H 12.362265 11.380594 9.328293 8.420040 7.829736 41 H 9.898644 8.991834 6.910806 5.949486 5.391862 42 H 4.146412 2.666620 1.086123 2.177527 2.913917 43 H 3.904323 3.175801 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781831 2.387771 1.353005 0.000000 20 C 2.439716 2.728370 2.347077 1.338354 0.000000 21 C 2.639224 3.739880 4.070974 3.655342 2.644569 22 C 3.098704 4.144581 4.660774 4.595733 3.858132 23 C 4.749016 5.604997 6.334514 6.635185 6.124405 24 C 4.811377 5.542645 5.966595 6.145818 5.721615 25 C 6.043924 6.588885 6.820134 7.023049 6.761736 26 C 7.161132 7.706982 8.047625 8.346258 8.090298 27 C 8.347413 8.780911 8.986856 9.287710 9.134569 28 C 8.575542 8.889773 8.868557 9.090834 9.046394 29 C 7.677538 7.950135 7.780128 7.900368 7.887780 30 C 6.370667 6.748885 6.679408 6.776537 6.657919 31 C 9.930797 10.168156 10.061369 10.287550 10.318151 32 H 5.552586 6.185620 6.878972 6.532072 5.709919 33 H 5.514316 6.117235 6.007263 4.923602 3.922184 34 H 1.082048 2.112146 3.396917 3.863788 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478093 4.393594 4.389314 3.711925 2.709434 37 H 5.579445 6.380694 7.197284 7.603398 7.135747 38 H 7.264163 7.900908 8.421332 8.772906 8.435988 39 H 9.232934 9.676682 9.953523 10.304662 10.143016 40 H 8.135240 8.303369 7.946469 7.991513 8.076106 41 H 5.778182 6.116073 5.891772 5.864510 5.767049 42 H 4.308445 5.250513 5.277288 4.279118 2.972930 43 H 4.677027 5.874028 6.294268 5.557453 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093730 4.721149 3.028613 2.508382 1.400587 27 C 7.279499 5.973867 4.409862 3.779599 2.421906 28 C 7.451412 6.309434 5.209329 4.270313 2.794514 29 C 6.492425 5.521799 4.950464 3.765376 2.422025 30 C 5.132782 4.136958 3.768384 2.486257 1.400036 31 C 8.829591 7.727411 6.620466 5.705549 4.229764 32 H 6.297053 7.320484 9.048919 9.455290 10.881061 33 H 5.004233 6.457188 8.793355 8.604241 9.780488 34 H 2.955116 3.066140 4.302756 4.668313 5.993391 35 H 4.916762 5.316841 6.744193 6.290513 6.954530 36 H 1.085129 2.129936 4.480062 3.913376 4.952068 37 H 4.931858 3.482863 1.080094 2.211294 2.943432 38 H 6.288302 4.840438 2.737651 2.738089 2.162678 39 H 8.220287 6.865251 5.071068 4.653252 3.404501 40 H 6.953440 6.157566 5.889787 4.632796 3.404733 41 H 4.484252 3.744121 4.035079 2.678957 2.147580 42 H 2.758803 4.154204 6.486340 6.218801 7.371957 43 H 3.081958 4.118641 6.094774 6.157277 7.448111 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914068 13.229630 13.601004 12.716226 11.343625 33 H 11.051735 12.176304 12.170690 11.035450 9.787400 34 H 6.966132 8.225421 8.627680 7.874466 6.548907 35 H 8.135637 8.953970 8.743128 7.664100 6.696289 36 H 6.254268 7.324229 7.326302 6.256864 4.969277 37 H 2.922796 4.252808 5.282596 5.303601 4.304177 38 H 1.084274 2.131150 3.384658 3.872444 3.401987 39 H 2.146725 1.083927 2.157419 3.407723 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612759 9.734915 9.782105 8.715247 7.447437 43 H 8.515115 9.743158 10.027374 9.145597 7.828186 31 32 33 34 35 31 C 0.000000 32 H 15.008764 0.000000 33 H 13.459429 4.166778 0.000000 34 H 10.014424 5.505078 6.080295 0.000000 35 H 9.845619 7.895442 7.002111 4.191046 0.000000 36 H 8.644355 6.866967 4.866060 3.964621 5.170750 37 H 6.622281 9.745365 9.771665 5.007316 7.547383 38 H 4.583021 11.782022 11.258110 6.909680 8.579320 39 H 2.675573 14.046862 13.148570 9.030517 9.907978 40 H 2.676266 13.178774 11.221748 8.456007 7.752483 41 H 4.596075 10.709159 8.915623 6.111896 5.939097 42 H 11.090736 5.195540 2.573252 4.784620 6.269206 43 H 11.391952 4.810913 3.530579 4.754608 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591022 2.279972 0.000000 39 H 8.313198 4.706326 2.453947 0.000000 40 H 6.588432 6.321197 4.956458 4.302971 0.000000 41 H 4.192328 4.776082 4.296114 4.955310 2.475529 42 H 2.492069 7.491969 8.824270 10.689299 8.995034 43 H 3.226170 6.971171 8.516627 10.593756 9.603806 41 42 43 41 H 0.000000 42 H 6.655245 0.000000 43 H 7.230302 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257195 0.0643492 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7263171709 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6921734735 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2637. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1217 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2637. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3393 2644. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001410 -0.000000282 -0.000000074 2 9 -0.000000184 -0.000001724 0.000000005 3 9 -0.000001311 0.000001127 0.000000160 4 8 0.000001186 0.000000608 -0.000000119 5 1 0.000001263 0.000000815 -0.000000034 6 7 0.000000085 0.000002067 -0.000000008 7 7 0.000000982 0.000001517 -0.000000019 8 7 0.000000312 0.000001736 -0.000000021 9 7 -0.000000022 -0.000000072 -0.000000060 10 7 -0.000001210 -0.000001862 0.000000162 11 6 0.000000738 0.000001609 -0.000000014 12 6 -0.000000101 0.000002070 0.000000119 13 6 0.000000362 0.000001766 -0.000000064 14 6 0.000000347 0.000000711 0.000000013 15 6 -0.000000231 0.000000515 -0.000000077 16 6 0.000000065 -0.000000533 0.000000018 17 6 -0.000000549 -0.000001082 0.000000035 18 6 -0.000001313 -0.000001028 0.000000088 19 6 -0.000001303 -0.000000040 0.000000098 20 6 -0.000001011 0.000000325 0.000000054 21 6 0.000000067 0.000000590 0.000000039 22 6 0.000000380 0.000000032 -0.000000031 23 6 0.000001251 -0.000000740 -0.000000118 24 6 0.000000451 -0.000000614 -0.000000054 25 6 0.000000154 -0.000000851 -0.000000034 26 6 0.000000622 -0.000001243 -0.000000005 27 6 0.000000322 -0.000001288 0.000000042 28 6 -0.000000591 -0.000001372 0.000000156 29 6 -0.000001134 -0.000001157 0.000000188 30 6 -0.000000693 -0.000000749 0.000000057 31 6 -0.000000703 -0.000001924 -0.000000402 32 1 0.000001143 0.000001446 -0.000000073 33 1 -0.000000656 0.000002405 0.000000094 34 1 0.000000640 -0.000000660 -0.000000036 35 1 -0.000001701 -0.000001371 0.000000062 36 1 -0.000000406 0.000000921 0.000000059 37 1 0.000001664 -0.000001066 -0.000000142 38 1 0.000001276 -0.000001311 -0.000000105 39 1 0.000000692 -0.000001775 -0.000000101 40 1 -0.000001663 -0.000001022 0.000000056 41 1 -0.000001051 -0.000000509 0.000000034 42 1 -0.000000290 0.000001942 0.000000071 43 1 0.000000711 0.000002075 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002405 RMS 0.000000906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000094 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 46 DE= -2.77D-11 DEPred=-4.37D-11 R= 6.34D-01 Trust test= 6.34D-01 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00163 0.00268 0.00511 0.00946 0.01083 Eigenvalues --- 0.01229 0.01367 0.01495 0.01600 0.01801 Eigenvalues --- 0.01873 0.01887 0.01940 0.02010 0.02088 Eigenvalues --- 0.02099 0.02111 0.02152 0.02159 0.02187 Eigenvalues --- 0.02201 0.02212 0.02227 0.02257 0.02355 Eigenvalues --- 0.02470 0.02500 0.02526 0.02556 0.02646 Eigenvalues --- 0.02851 0.03233 0.04324 0.04868 0.05378 Eigenvalues --- 0.05455 0.05816 0.06452 0.06533 0.06701 Eigenvalues --- 0.07585 0.08279 0.09087 0.10100 0.12246 Eigenvalues --- 0.12946 0.15003 0.15817 0.15891 0.15960 Eigenvalues --- 0.15980 0.15998 0.16003 0.16009 0.16145 Eigenvalues --- 0.16561 0.17596 0.18149 0.20269 0.20926 Eigenvalues --- 0.21975 0.22211 0.22813 0.22955 0.23821 Eigenvalues --- 0.23872 0.24232 0.24420 0.24483 0.24978 Eigenvalues --- 0.25003 0.25173 0.25551 0.25981 0.27635 Eigenvalues --- 0.28975 0.29831 0.30394 0.31309 0.32386 Eigenvalues --- 0.32820 0.33297 0.34251 0.34831 0.35013 Eigenvalues --- 0.35064 0.35152 0.35270 0.35375 0.35413 Eigenvalues --- 0.35450 0.35495 0.35625 0.35717 0.35779 Eigenvalues --- 0.35986 0.36075 0.36484 0.40157 0.40921 Eigenvalues --- 0.42092 0.42559 0.44026 0.45794 0.46158 Eigenvalues --- 0.46663 0.47850 0.48286 0.48749 0.49774 Eigenvalues --- 0.50309 0.51065 0.51770 0.52416 0.53396 Eigenvalues --- 0.55305 0.56555 0.56823 0.58100 0.60631 Eigenvalues --- 0.64397 0.67285 1.28454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.02356187D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50199 0.49801 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 0.00000 -0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 0.00000 0.00000 3.23951 R3 2.53807 -0.00000 0.00000 -0.00000 0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 -0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 0.00000 -0.00000 0.00000 2.86827 R19 2.05247 0.00000 -0.00000 0.00000 0.00000 2.05247 R20 2.06517 -0.00000 0.00000 -0.00000 0.00000 2.06517 R21 2.97855 0.00000 0.00000 -0.00000 0.00000 2.97855 R22 2.77333 0.00000 -0.00000 0.00000 0.00000 2.77333 R23 2.79124 -0.00000 -0.00000 0.00000 0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 0.00000 0.00000 2.77374 R25 2.99717 -0.00000 -0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 0.00000 -0.00000 0.00000 2.04477 R28 2.73388 0.00000 -0.00000 0.00000 0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 0.00000 -0.00000 0.00000 2.05740 R31 2.52912 -0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 -0.00000 0.00000 -0.00000 2.78910 R37 2.64673 0.00000 -0.00000 0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 0.00000 -0.00000 2.64568 R39 2.61820 -0.00000 0.00000 -0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 0.00000 -0.00000 0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 0.00000 -0.00000 0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 0.00000 -0.00000 0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 0.00000 -0.00000 1.94943 A9 2.00039 -0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 -0.00000 0.00000 0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 -0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 0.00000 -0.00000 2.14411 A15 1.92439 -0.00000 -0.00000 0.00000 0.00000 1.92440 A16 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 -0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 0.00000 0.00000 1.96232 A19 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 0.00000 1.90564 A21 1.97542 -0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 -0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 0.00000 -0.00000 2.11434 A25 2.11269 0.00000 -0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 -0.00000 0.00000 -0.00000 2.02454 A27 2.16552 0.00000 -0.00000 0.00000 -0.00000 2.16552 A28 1.95272 0.00000 0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07615 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09809 A32 2.08312 0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 -0.00000 0.00000 -0.00000 2.10185 A34 2.10759 0.00000 -0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 0.00000 0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 0.00000 0.00000 2.16626 A40 2.11885 -0.00000 -0.00000 0.00000 0.00000 2.11885 A41 2.05895 -0.00000 -0.00000 0.00000 0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12945 0.00000 -0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 -0.00000 0.00000 0.00000 1.92664 A48 1.94661 0.00000 0.00000 0.00000 0.00000 1.94661 A49 1.99233 0.00000 0.00000 -0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24897 -0.00000 -0.00000 -0.00000 -0.00000 2.24897 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 -0.00000 -0.00000 2.20791 A58 2.11825 -0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 -0.00000 0.00000 0.00000 2.08788 A60 2.07706 -0.00000 0.00000 -0.00000 0.00000 2.07706 A61 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 -0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 0.00000 2.09908 A66 2.09549 0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 0.00000 -0.00000 0.00000 2.09371 A70 2.08846 0.00000 -0.00000 0.00000 -0.00000 2.08846 A71 2.09532 0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 0.00000 -0.00000 0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 0.00000 -0.00000 0.00666 D2 3.13245 -0.00000 -0.00000 -0.00000 -0.00000 3.13244 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84933 0.00000 0.00000 -0.00000 -0.00000 -0.84934 D6 1.68033 -0.00000 -0.00000 -0.00000 -0.00000 1.68032 D7 2.90251 -0.00000 -0.00000 -0.00000 -0.00000 2.90251 D8 -0.00796 -0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 -0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 0.00000 0.00000 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 -0.00000 0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 -0.00000 -0.00000 -0.00000 0.01966 D20 -0.84167 0.00000 -0.00000 0.00001 0.00001 -0.84166 D21 -2.99532 0.00000 -0.00000 0.00001 0.00001 -2.99532 D22 1.21492 0.00000 -0.00000 0.00001 0.00001 1.21493 D23 2.27161 0.00000 0.00000 0.00001 0.00001 2.27162 D24 0.11795 0.00000 0.00000 0.00001 0.00001 0.11796 D25 -1.95499 -0.00000 0.00000 0.00001 0.00001 -1.95498 D26 -0.00365 0.00000 0.00000 -0.00000 0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17678 0.00000 -0.00000 0.00000 0.00000 1.17678 D31 -1.31005 0.00000 0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61581 0.00000 0.00000 -0.00000 0.00000 -2.61581 D33 -2.99542 0.00000 -0.00000 0.00000 0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 -0.00000 -0.00000 0.80093 D35 -0.50482 0.00000 0.00000 -0.00000 0.00000 -0.50482 D36 -0.89807 0.00000 -0.00000 0.00000 0.00000 -0.89807 D37 2.89829 0.00000 0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 0.00000 0.00000 -0.00000 0.00000 1.59253 D39 -0.03306 -0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 -0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 -0.00000 0.00000 0.00000 0.00000 2.44363 D42 -0.10715 -0.00000 0.00000 0.00000 0.00000 -0.10715 D43 0.08074 0.00000 -0.00000 -0.00000 -0.00000 0.08073 D44 2.67714 0.00000 -0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 0.00000 -0.00000 -2.39861 D46 0.19780 0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 0.00000 0.00001 -0.00000 0.00000 -2.87879 D48 0.27920 0.00000 0.00001 -0.00000 0.00000 0.27921 D49 -0.25760 0.00000 0.00000 -0.00000 0.00000 -0.25760 D50 2.90040 0.00000 0.00000 -0.00000 0.00000 2.90040 D51 2.30481 0.00000 0.00001 -0.00000 0.00000 2.30481 D52 -0.82038 0.00000 0.00001 -0.00000 0.00000 -0.82037 D53 0.02712 -0.00000 -0.00001 0.00001 -0.00000 0.02712 D54 3.06911 -0.00000 -0.00001 0.00000 -0.00000 3.06911 D55 -2.54457 -0.00000 -0.00001 0.00001 0.00000 -2.54457 D56 0.49742 -0.00000 -0.00000 0.00000 -0.00000 0.49742 D57 1.18260 0.00000 -0.00001 0.00001 -0.00000 1.18260 D58 -2.05860 0.00000 -0.00001 0.00001 -0.00000 -2.05860 D59 -0.23421 0.00000 -0.00000 0.00000 -0.00000 -0.23421 D60 -2.57214 0.00000 -0.00000 0.00000 -0.00000 -2.57214 D61 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05682 0.00000 0.00000 -0.00000 0.00000 -0.05682 D63 3.12940 0.00000 -0.00000 0.00000 0.00000 3.12940 D64 -0.20668 0.00000 -0.00000 0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 -0.00000 -0.00000 2.91832 D67 -2.84725 -0.00000 -0.00000 0.00000 -0.00000 -2.84725 D68 0.46482 -0.00000 -0.00000 0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 0.00000 0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 0.00000 0.00000 -0.00000 -0.00000 2.70798 D73 2.79025 0.00000 0.00000 -0.00001 -0.00000 2.79025 D74 -0.24871 0.00000 0.00000 -0.00000 0.00000 -0.24871 D75 -0.05474 0.00000 0.00001 0.00001 0.00002 -0.05472 D76 3.07018 0.00000 0.00001 0.00000 0.00002 3.07020 D77 1.28107 0.00000 0.00001 0.00000 0.00002 1.28109 D78 -1.87719 0.00000 0.00001 0.00000 0.00001 -1.87718 D79 -2.67218 0.00000 0.00001 0.00001 0.00002 -2.67216 D80 0.45274 0.00000 0.00001 0.00000 0.00002 0.45276 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D83 -3.12191 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95249 0.00000 0.00001 0.00000 0.00001 -2.95248 D86 0.18967 0.00000 0.00001 0.00000 0.00001 0.18969 D87 0.19965 0.00000 0.00001 0.00000 0.00001 0.19966 D88 -2.94137 0.00000 0.00001 0.00000 0.00001 -2.94136 D89 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13206 D90 0.02180 0.00000 0.00000 0.00000 0.00000 0.02180 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12036 0.00000 0.00000 0.00000 0.00000 -3.12036 D93 3.13405 -0.00000 -0.00000 -0.00000 -0.00000 3.13405 D94 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 0.00000 -0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D102 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00438 -0.00000 -0.00000 -0.00000 -0.00000 -0.00438 D105 0.00335 -0.00000 -0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 -0.00000 0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 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 0.000020 0.000004 NO Predicted change in Energy=-3.494581D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721876 5.243731 7.310648 2 9 0 -1.084166 8.017529 3.886685 3 9 0 3.938029 9.708395 4.055875 4 8 0 3.114078 5.633783 4.849444 5 1 0 3.284098 5.418555 3.910696 6 7 0 5.213000 7.482201 0.928313 7 7 0 4.354705 6.046537 2.436300 8 7 0 4.959627 7.083844 3.063259 9 7 0 2.065450 7.505606 8.473205 10 7 0 -0.534483 9.408747 15.376942 11 6 0 4.530719 6.334528 1.159198 12 6 0 5.460294 7.926955 2.149595 13 6 0 4.959983 7.156807 4.514368 14 6 0 3.561073 6.918522 5.052942 15 6 0 2.448772 8.030812 4.953247 16 6 0 1.090580 7.559667 4.614057 17 6 0 0.150210 8.435753 4.211169 18 6 0 0.392242 9.854559 4.357367 19 6 0 1.681756 10.263508 4.334166 20 6 0 2.691203 9.395241 4.469514 21 6 0 3.116244 7.540152 6.305743 22 6 0 2.335022 6.873573 7.367706 23 6 0 1.062655 5.467352 8.877224 24 6 0 1.343748 6.721188 9.345030 25 6 0 0.941892 7.282058 10.649755 26 6 0 0.408277 6.470583 11.658917 27 6 0 0.024798 7.012426 12.875033 28 6 0 0.177335 8.385453 13.100729 29 6 0 0.715964 9.205974 12.103614 30 6 0 1.093843 8.652897 10.890192 31 6 0 -0.216256 8.951392 14.359596 32 1 0 4.153988 5.693320 0.375721 33 1 0 5.983952 8.833249 2.413886 34 1 0 0.855406 6.507606 4.707259 35 1 0 -0.445304 10.491096 4.637850 36 1 0 3.761096 8.312992 6.711191 37 1 0 0.503724 4.675681 9.354148 38 1 0 0.298521 5.402875 11.505281 39 1 0 -0.386078 6.376933 13.651066 40 1 0 0.834743 10.268856 12.280633 41 1 0 1.511355 9.282100 10.113433 42 1 0 5.357510 8.124304 4.806916 43 1 0 5.603524 6.368656 4.913086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224112 0.000000 3 F 5.952992 5.301896 0.000000 4 O 2.854451 4.922845 4.232152 0.000000 5 H 3.745768 5.083008 4.341824 0.977998 0.000000 6 N 7.611366 6.978025 4.045137 4.816367 4.107785 7 N 5.597817 5.964037 4.025649 2.744592 1.927279 8 N 5.648837 6.170675 2.986171 2.949438 2.509728 9 N 2.566254 5.587335 5.279359 4.211292 5.163078 10 N 9.354336 11.587219 12.176194 11.763951 12.727058 11 C 6.849802 6.465185 4.486090 4.014453 3.156551 12 C 6.914617 6.771680 3.020716 4.248829 3.758906 13 C 4.686617 6.137309 2.786613 2.416452 2.488881 14 C 3.359287 4.913880 2.986575 1.375416 1.905609 15 C 3.722034 3.690445 2.416081 2.489810 2.934037 16 C 3.610222 2.338424 3.610618 2.803387 3.144932 17 C 4.718677 1.343088 3.998913 4.128310 4.360622 18 C 5.634673 2.403332 3.561582 5.046334 5.314178 19 C 5.836027 3.590959 2.340164 4.873541 5.120586 20 C 5.123151 4.060935 1.350458 3.804173 4.059290 21 C 2.868388 4.870644 3.230869 2.398969 3.203998 22 C 1.742294 5.011685 4.644790 2.913013 3.868945 23 C 1.714274 6.001476 7.035597 4.523167 5.440918 24 C 2.542552 6.113002 6.605215 4.952455 5.915556 25 C 3.989083 7.098235 7.638272 6.409274 7.373838 26 C 4.705119 8.063995 8.986035 7.374992 8.331389 27 C 6.080357 9.112104 10.017943 8.709442 9.670719 28 C 6.766170 9.307274 9.884451 9.180405 10.144514 29 C 6.299504 8.495340 8.683331 8.434126 9.384230 30 C 4.982968 7.361829 7.477390 7.048902 7.998222 31 C 8.196997 10.550224 11.135430 10.608517 11.572075 32 H 7.362779 6.720645 5.450779 4.593382 3.650787 33 H 7.418101 7.265868 2.765468 4.940112 4.603237 34 H 3.020891 2.591360 4.491316 2.425980 2.778325 35 H 6.274979 2.662880 4.490537 6.025567 6.337813 36 H 3.733381 5.616200 3.004855 3.326093 4.055622 37 H 2.445908 6.601703 8.074302 5.293794 6.157395 38 H 4.432404 8.172590 9.342225 7.230549 8.160370 39 H 6.777058 9.925826 11.039213 9.501153 10.452918 40 H 7.123176 8.899946 8.808583 9.049963 9.979008 41 H 4.920198 6.863546 6.539456 6.602160 7.519545 42 H 5.271073 6.507950 2.255734 3.352236 3.524674 43 H 4.699038 6.964013 3.829170 2.596426 2.699484 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175146 6.619199 6.149931 0.000000 10 N 15.668695 14.236180 13.682734 7.618608 0.000000 11 C 1.354978 1.320950 2.090666 7.806643 15.402966 12 C 1.323061 2.200113 1.340256 7.189613 14.597800 13 C 3.609666 2.432576 1.452942 4.916540 12.379657 14 C 4.478745 2.870022 2.437647 3.778856 11.382432 15 C 4.913453 3.728934 3.282255 3.579508 10.929406 16 C 5.530375 4.205555 4.195343 3.980744 11.040816 17 C 6.108866 5.151339 5.125997 4.764270 11.228981 18 C 6.373869 5.821739 5.496598 5.025668 11.067457 19 C 5.639609 5.341291 4.740244 4.988475 11.295363 20 C 4.749661 4.256173 3.530702 4.471223 11.374411 21 C 5.772044 4.328656 3.757657 2.408994 9.955205 22 C 7.079474 5.392761 5.045892 1.301639 8.877445 23 C 9.190764 7.256621 7.183427 2.307229 7.767354 24 C 9.294696 7.566477 7.257186 1.377042 6.865470 25 C 10.620209 8.979679 8.586990 2.459619 5.389693 26 C 11.800618 10.040457 9.745574 3.737145 4.831699 27 C 13.033121 11.342319 10.983103 4.876841 3.509230 28 C 13.203844 11.689782 11.194432 5.074750 2.595180 29 C 12.168898 10.801826 10.209806 4.229922 3.509902 30 C 10.843293 9.428394 8.869447 2.846423 4.832565 31 C 14.561411 13.095681 12.565219 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556612 16.150009 33 H 2.150959 3.228113 2.128696 7.337073 14.521089 34 H 5.849692 4.197015 4.458634 4.079529 11.144081 35 H 7.404763 6.902247 6.580424 5.470557 10.793866 36 H 6.019959 4.874821 4.031710 2.575225 9.733855 37 H 10.052289 8.035292 8.076484 3.350153 7.730061 38 H 11.846854 9.955569 9.788733 4.091088 5.632998 39 H 13.944165 12.180113 11.881832 5.839019 3.491786 40 H 12.482377 11.275150 10.588624 4.862787 3.493093 41 H 10.065200 8.802948 8.150329 2.480586 5.648541 42 H 3.934049 3.307953 2.069108 4.966097 12.169257 43 H 4.155827 2.792450 2.085175 5.146364 12.506381 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054936 3.612949 1.517824 0.000000 15 C 4.648300 4.115886 2.694936 1.576179 0.000000 16 C 5.027084 5.030196 3.891595 2.589792 1.477062 17 C 5.737467 5.718912 4.986136 3.826821 2.449091 18 C 6.304435 5.854491 5.307238 4.375572 2.812551 19 C 5.799474 4.950675 4.520048 3.903512 2.440595 20 C 4.869288 3.899455 3.187469 2.689089 1.467800 21 C 5.471855 4.787249 2.599106 1.467586 1.586036 22 C 6.607361 6.172975 3.887438 2.619800 2.679879 23 C 8.505726 8.405347 6.089165 4.793027 4.887764 24 C 8.792847 8.376999 6.049977 4.835028 4.714229 25 C 10.190592 9.648034 7.335101 6.190038 5.939824 26 C 11.280831 10.866052 8.499029 7.333462 7.180803 27 C 12.570747 12.058856 9.709666 8.584822 8.346703 28 C 12.874720 12.167465 9.904993 8.852595 8.465616 29 C 11.940595 11.100768 8.933501 7.939714 7.450596 30 C 10.577296 9.797495 7.605028 6.570294 6.121285 31 C 14.269977 13.503955 11.266876 10.247662 9.819839 32 H 1.080236 3.137226 4.463162 4.871249 5.415291 33 H 3.151148 1.079554 2.875934 4.062160 4.426033 34 H 5.111421 5.455382 4.160074 2.758438 2.217991 35 H 7.357913 6.902342 6.352154 5.383925 3.811581 36 H 5.944011 4.883078 2.756832 2.175855 2.211829 37 H 9.280392 9.329735 7.031194 5.733941 5.865836 38 H 11.216992 10.979241 8.583610 7.387429 7.379619 39 H 13.424733 12.994863 10.614510 9.476342 9.296437 40 H 12.362261 11.380604 9.328308 8.420043 7.829720 41 H 9.898640 8.991844 6.910820 5.949489 5.391845 42 H 4.146412 2.666620 1.086123 2.177527 2.913917 43 H 3.904324 3.175797 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639223 3.739879 4.070975 3.655343 2.644570 22 C 3.098700 4.144579 4.660774 4.595735 3.858133 23 C 4.749016 5.605000 6.334520 6.635191 6.124409 24 C 4.811367 5.542635 5.966588 6.145815 5.721613 25 C 6.043908 6.588866 6.820119 7.023041 6.761731 26 C 7.161124 7.706973 8.047620 8.346256 8.090296 27 C 8.347401 8.780896 8.986845 9.287704 9.134565 28 C 8.575520 8.889744 8.868531 9.090819 9.046385 29 C 7.677508 7.950095 7.780091 7.900345 7.887768 30 C 6.370638 6.748847 6.679374 6.776517 6.657908 31 C 9.930773 10.168124 10.061340 10.287533 10.318142 32 H 5.552585 6.185615 6.878964 6.532062 5.709911 33 H 5.514332 6.117253 6.007281 4.923618 3.922198 34 H 1.082048 2.112146 3.396917 3.863787 3.430031 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478092 4.393595 4.389316 3.711929 2.709437 37 H 5.579448 6.380701 7.197293 7.603406 7.135752 38 H 7.264164 7.900912 8.421339 8.772911 8.435990 39 H 9.232926 9.676673 9.953518 10.304660 10.143015 40 H 8.135204 8.303319 7.946420 7.991482 8.076090 41 H 5.778146 6.116024 5.891725 5.864480 5.767033 42 H 4.308445 5.250513 5.277288 4.279118 2.972930 43 H 4.677027 5.874028 6.294268 5.557453 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612439 2.217129 1.367465 0.000000 25 C 4.864654 3.588804 2.539608 1.475930 0.000000 26 C 6.093729 4.721148 3.028614 2.508381 1.400587 27 C 7.279499 5.973866 4.409862 3.779599 2.421906 28 C 7.451413 6.309434 5.209329 4.270313 2.794513 29 C 6.492427 5.521800 4.950463 3.765376 2.422025 30 C 5.132784 4.136959 3.768383 2.486257 1.400036 31 C 8.829592 7.727411 6.620465 5.705549 4.229764 32 H 6.297052 7.320483 9.048919 9.455288 10.881057 33 H 5.004239 6.457194 8.793359 8.604247 9.780496 34 H 2.955113 3.066133 4.302753 4.668299 5.993372 35 H 4.916763 5.316841 6.744201 6.290506 6.954512 36 H 1.085129 2.129936 4.480062 3.913378 4.952073 37 H 4.931858 3.482863 1.080094 2.211294 2.943431 38 H 6.288299 4.840436 2.737653 2.738089 2.162678 39 H 8.220286 6.865250 5.071069 4.653252 3.404501 40 H 6.953443 6.157568 5.889786 4.632796 3.404733 41 H 4.484256 3.744123 4.035078 2.678957 2.147580 42 H 2.758802 4.154203 6.486337 6.218802 7.371962 43 H 3.081957 4.118641 6.094770 6.157281 7.448119 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914067 13.229628 13.600999 12.716219 11.343618 33 H 11.051739 12.176310 12.170700 11.035464 9.787413 34 H 6.966120 8.225405 8.627655 7.874433 6.548876 35 H 8.135632 8.953957 8.743097 7.664054 6.696248 36 H 6.254267 7.324230 7.326308 6.256875 4.969288 37 H 2.922797 4.252809 5.282595 5.303599 4.304174 38 H 1.084274 2.131150 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612759 9.734917 9.782114 8.715261 7.447450 43 H 8.515117 9.743163 10.027387 9.145617 7.828204 31 32 33 34 35 31 C 0.000000 32 H 15.008758 0.000000 33 H 13.459440 4.166778 0.000000 34 H 10.014397 5.505082 6.080310 0.000000 35 H 9.845583 7.895434 7.002129 4.191046 0.000000 36 H 8.644361 6.866966 4.866065 3.964618 5.170753 37 H 6.622279 9.745366 9.771669 5.007314 7.547395 38 H 4.583020 11.782024 11.258111 6.909678 8.579329 39 H 2.675573 14.046861 13.148574 9.030506 9.907973 40 H 2.676266 13.178764 11.221766 8.455969 7.752422 41 H 4.596075 10.709150 8.915640 6.111858 5.939041 42 H 11.090745 5.195540 2.573252 4.784620 6.269206 43 H 11.391967 4.810916 3.530573 4.754608 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552092 0.000000 38 H 6.591017 2.279977 0.000000 39 H 8.313197 4.706327 2.453948 0.000000 40 H 6.588447 6.321194 4.956458 4.302970 0.000000 41 H 4.192346 4.776079 4.296114 4.955310 2.475529 42 H 2.492068 7.491966 8.824264 10.689298 8.995052 43 H 3.226169 6.971166 8.516621 10.593757 9.603832 41 42 43 41 H 0.000000 42 H 6.655263 0.000000 43 H 7.230326 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257200 0.0643493 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7266299250 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6924862203 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000004 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2510. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3327 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3035. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2523 1760. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001326 -0.000000240 -0.000000125 2 9 -0.000000276 -0.000001765 -0.000000054 3 9 -0.000001124 0.000001176 0.000000123 4 8 0.000001118 0.000000627 -0.000000045 5 1 0.000001297 0.000000758 -0.000000125 6 7 0.000000123 0.000002016 0.000000025 7 7 0.000000942 0.000001388 -0.000000027 8 7 0.000000366 0.000001784 0.000000009 9 7 0.000000077 -0.000000141 0.000000014 10 7 -0.000001120 -0.000001935 0.000000067 11 6 0.000000833 0.000001666 -0.000000028 12 6 -0.000000213 0.000002163 -0.000000006 13 6 0.000000225 0.000001676 0.000000038 14 6 0.000000513 0.000001123 0.000000028 15 6 -0.000000346 0.000000053 -0.000000066 16 6 0.000000073 -0.000000504 0.000000007 17 6 -0.000000355 -0.000000941 0.000000073 18 6 -0.000001360 -0.000000978 0.000000115 19 6 -0.000001564 -0.000000044 0.000000129 20 6 -0.000000999 0.000000293 0.000000094 21 6 0.000000014 0.000000515 0.000000038 22 6 0.000000430 0.000000093 -0.000000054 23 6 0.000001133 -0.000000749 -0.000000118 24 6 0.000000529 -0.000000552 -0.000000043 25 6 0.000000119 -0.000000888 -0.000000022 26 6 0.000000553 -0.000001248 -0.000000060 27 6 0.000000234 -0.000001536 -0.000000073 28 6 -0.000000515 -0.000001397 0.000000035 29 6 -0.000000934 -0.000001057 0.000000056 30 6 -0.000000635 -0.000000758 0.000000040 31 6 -0.000000882 -0.000001706 0.000000020 32 1 0.000001185 0.000001437 -0.000000042 33 1 -0.000000682 0.000002407 0.000000096 34 1 0.000000659 -0.000000632 -0.000000068 35 1 -0.000001623 -0.000001417 0.000000068 36 1 -0.000000438 0.000000940 0.000000017 37 1 0.000001645 -0.000001067 -0.000000146 38 1 0.000001178 -0.000001264 -0.000000132 39 1 0.000000599 -0.000001771 -0.000000096 40 1 -0.000001560 -0.000001014 0.000000114 41 1 -0.000000983 -0.000000526 0.000000085 42 1 -0.000000279 0.000001934 0.000000051 43 1 0.000000714 0.000002081 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002407 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 0.000000230 RMS 0.000000062 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 47 DE= -1.09D-11 DEPred=-3.49D-11 R= 3.12D-01 Trust test= 3.12D-01 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00152 0.00179 0.00311 0.01028 0.01090 Eigenvalues --- 0.01215 0.01448 0.01486 0.01593 0.01800 Eigenvalues --- 0.01875 0.01887 0.01955 0.02037 0.02095 Eigenvalues --- 0.02100 0.02151 0.02157 0.02181 0.02187 Eigenvalues --- 0.02203 0.02212 0.02225 0.02266 0.02372 Eigenvalues --- 0.02463 0.02490 0.02528 0.02552 0.02643 Eigenvalues --- 0.02831 0.03219 0.04907 0.05093 0.05375 Eigenvalues --- 0.05417 0.05909 0.06473 0.06529 0.06832 Eigenvalues --- 0.07761 0.08298 0.09175 0.10143 0.12174 Eigenvalues --- 0.12985 0.15385 0.15847 0.15960 0.15982 Eigenvalues --- 0.15997 0.16002 0.16008 0.16068 0.16161 Eigenvalues --- 0.16559 0.17688 0.18188 0.20130 0.20904 Eigenvalues --- 0.22000 0.22412 0.22829 0.22952 0.23835 Eigenvalues --- 0.23898 0.24296 0.24500 0.24721 0.24981 Eigenvalues --- 0.25002 0.25201 0.25535 0.25988 0.28077 Eigenvalues --- 0.28976 0.30223 0.30681 0.31162 0.32490 Eigenvalues --- 0.32545 0.33324 0.34411 0.34874 0.35027 Eigenvalues --- 0.35107 0.35190 0.35273 0.35367 0.35407 Eigenvalues --- 0.35444 0.35543 0.35613 0.35715 0.35778 Eigenvalues --- 0.35985 0.36113 0.36327 0.40290 0.41076 Eigenvalues --- 0.42088 0.42558 0.44062 0.45817 0.46600 Eigenvalues --- 0.46703 0.47885 0.48213 0.49098 0.49894 Eigenvalues --- 0.50876 0.51179 0.51939 0.52495 0.53383 Eigenvalues --- 0.55562 0.56656 0.56862 0.58220 0.60700 Eigenvalues --- 0.64399 0.67094 1.28520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.05396873D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59185 0.40815 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 -0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 0.00000 -0.00000 2.50022 R9 2.55987 0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 0.00000 0.00000 2.86827 R19 2.05247 0.00000 -0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 -0.00000 0.00000 0.00000 2.97855 R22 2.77333 -0.00000 -0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 -0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 -0.00000 0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 -0.00000 0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94943 0.00000 0.00000 -0.00000 0.00000 1.94943 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 0.00000 0.00000 2.21286 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92440 0.00000 -0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 -0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 -0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07615 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09809 0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 -0.00000 -0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 0.00000 -0.00000 -0.00000 -0.00000 2.05894 A42 2.11175 0.00000 0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 -0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 -0.00000 0.00000 2.12945 A47 1.92664 0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94661 -0.00000 -0.00000 0.00000 -0.00000 1.94661 A49 1.99233 -0.00000 -0.00000 0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24897 0.00000 0.00000 0.00000 0.00000 2.24897 A55 1.99704 -0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 0.00000 -0.00000 2.07819 A57 2.20791 0.00000 0.00000 -0.00000 0.00000 2.20791 A58 2.11825 0.00000 0.00000 -0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 0.00000 -0.00000 2.08788 A60 2.07706 0.00000 -0.00000 0.00000 -0.00000 2.07706 A61 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 0.00000 -0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 0.00000 -0.00000 2.07312 A64 2.08860 0.00000 -0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09703 0.00000 -0.00000 0.00000 0.00000 2.09703 A68 2.09245 0.00000 0.00000 -0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 0.00000 -0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00666 0.00000 0.00000 -0.00000 0.00000 0.00667 D2 3.13244 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84934 -0.00000 0.00000 0.00000 0.00001 -0.84933 D6 1.68032 0.00000 0.00000 0.00000 0.00000 1.68033 D7 2.90251 0.00000 0.00000 0.00000 0.00000 2.90251 D8 -0.00796 0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 0.00000 0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11802 0.00000 -0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01966 -0.00000 0.00000 0.00000 0.00000 0.01967 D20 -0.84166 -0.00000 -0.00000 -0.00001 -0.00001 -0.84167 D21 -2.99532 -0.00000 -0.00000 -0.00001 -0.00001 -2.99533 D22 1.21493 -0.00000 -0.00000 -0.00001 -0.00001 1.21491 D23 2.27162 -0.00000 -0.00001 -0.00001 -0.00002 2.27160 D24 0.11796 -0.00000 -0.00000 -0.00001 -0.00002 0.11795 D25 -1.95498 -0.00000 -0.00001 -0.00001 -0.00002 -1.95500 D26 -0.00365 -0.00000 -0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 -0.00000 0.00000 0.00000 1.17678 D31 -1.31006 -0.00000 0.00000 0.00000 0.00000 -1.31005 D32 -2.61581 -0.00000 -0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 -0.00000 -0.00000 0.00000 0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 0.00000 0.00000 0.80094 D35 -0.50482 -0.00000 -0.00000 0.00000 0.00000 -0.50482 D36 -0.89807 -0.00000 -0.00000 0.00000 0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 0.00000 0.00000 2.89829 D38 1.59253 -0.00000 -0.00000 0.00000 0.00000 1.59253 D39 -0.03306 0.00000 -0.00000 -0.00000 -0.00000 -0.03306 D40 -2.58384 0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44363 0.00000 -0.00000 -0.00000 -0.00000 2.44362 D42 -0.10715 0.00000 -0.00000 -0.00000 -0.00000 -0.10715 D43 0.08073 -0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39861 -0.00000 0.00000 -0.00000 0.00000 -2.39861 D46 0.19780 -0.00000 0.00000 -0.00000 0.00000 0.19780 D47 -2.87879 0.00000 -0.00000 0.00001 0.00000 -2.87879 D48 0.27921 0.00000 -0.00000 0.00000 0.00000 0.27921 D49 -0.25760 0.00000 -0.00000 0.00001 0.00000 -0.25759 D50 2.90040 -0.00000 -0.00000 0.00000 0.00000 2.90041 D51 2.30481 -0.00000 -0.00000 0.00001 0.00001 2.30482 D52 -0.82037 -0.00000 -0.00000 0.00001 0.00000 -0.82037 D53 0.02712 0.00000 0.00000 -0.00001 -0.00001 0.02711 D54 3.06911 0.00000 0.00000 -0.00001 -0.00000 3.06910 D55 -2.54457 -0.00000 -0.00000 -0.00001 -0.00001 -2.54458 D56 0.49742 -0.00000 0.00000 -0.00001 -0.00000 0.49741 D57 1.18260 -0.00000 0.00000 -0.00001 -0.00001 1.18259 D58 -2.05860 -0.00000 0.00000 -0.00001 -0.00001 -2.05860 D59 -0.23421 -0.00000 0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57214 -0.00000 0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05682 -0.00000 -0.00000 0.00000 0.00000 -0.05682 D63 3.12940 -0.00000 -0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91832 -0.00000 0.00000 -0.00000 -0.00000 2.91832 D67 -2.84725 0.00000 0.00000 -0.00000 -0.00000 -2.84725 D68 0.46482 -0.00000 0.00000 -0.00000 -0.00000 0.46481 D69 0.48524 0.00000 -0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 -0.00000 -0.00000 -2.48589 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00000 0.00000 2.70799 D73 2.79025 0.00000 0.00000 0.00001 0.00001 2.79025 D74 -0.24871 -0.00000 -0.00000 0.00000 0.00000 -0.24871 D75 -0.05472 -0.00000 -0.00001 -0.00000 -0.00001 -0.05473 D76 3.07020 -0.00000 -0.00001 -0.00000 -0.00001 3.07019 D77 1.28109 -0.00000 -0.00001 0.00000 -0.00001 1.28108 D78 -1.87718 -0.00000 -0.00001 0.00000 -0.00001 -1.87718 D79 -2.67216 -0.00000 -0.00001 -0.00000 -0.00001 -2.67217 D80 0.45276 -0.00000 -0.00001 -0.00000 -0.00001 0.45275 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 0.00000 -0.00000 -3.12191 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95248 -0.00000 -0.00001 0.00000 -0.00000 -2.95248 D86 0.18969 -0.00000 -0.00001 0.00000 -0.00000 0.18968 D87 0.19966 -0.00000 -0.00001 0.00000 -0.00000 0.19966 D88 -2.94136 -0.00000 -0.00001 0.00000 -0.00000 -2.94137 D89 -3.13206 -0.00000 -0.00000 -0.00000 -0.00000 -3.13206 D90 0.02180 -0.00000 -0.00000 0.00000 -0.00000 0.02180 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12036 -0.00000 -0.00000 0.00000 -0.00000 -3.12036 D93 3.13405 0.00000 0.00000 0.00000 0.00000 3.13405 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 -0.00000 0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 -0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 -0.00000 0.00000 -0.01066 D101 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D104 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D105 0.00335 0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 -0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 -0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14130 0.00000 -0.00000 0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 -0.00000 0.00149 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=-1.522857D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721865 5.243735 7.310645 2 9 0 -1.084161 8.017520 3.886664 3 9 0 3.938031 9.708399 4.055891 4 8 0 3.114080 5.633784 4.849447 5 1 0 3.284106 5.418552 3.910700 6 7 0 5.212987 7.482207 0.928317 7 7 0 4.354718 6.046531 2.436305 8 7 0 4.959628 7.083845 3.063263 9 7 0 2.065449 7.505606 8.473206 10 7 0 -0.534469 9.408743 15.376950 11 6 0 4.530724 6.334525 1.159203 12 6 0 5.460280 7.926964 2.149598 13 6 0 4.959984 7.156809 4.514372 14 6 0 3.561074 6.918523 5.052945 15 6 0 2.448770 8.030812 4.953246 16 6 0 1.090581 7.559664 4.614050 17 6 0 0.150212 8.435747 4.211154 18 6 0 0.392241 9.854554 4.357348 19 6 0 1.681754 10.263507 4.334157 20 6 0 2.691201 9.395240 4.469514 21 6 0 3.116240 7.540154 6.305744 22 6 0 2.335018 6.873574 7.367705 23 6 0 1.062646 5.467356 8.877221 24 6 0 1.343744 6.721189 9.345031 25 6 0 0.941891 7.282058 10.649756 26 6 0 0.408269 6.470584 11.658915 27 6 0 0.024793 7.012427 12.875033 28 6 0 0.177342 8.385451 13.100734 29 6 0 0.715979 9.205971 12.103623 30 6 0 1.093854 8.652895 10.890198 31 6 0 -0.216245 8.951389 14.359602 32 1 0 4.153999 5.693312 0.375728 33 1 0 5.983926 8.833266 2.413887 34 1 0 0.855408 6.507602 4.707255 35 1 0 -0.445309 10.491091 4.637819 36 1 0 3.761090 8.312996 6.711191 37 1 0 0.503711 4.675686 9.354144 38 1 0 0.298503 5.402878 11.505275 39 1 0 -0.386089 6.376934 13.651063 40 1 0 0.834767 10.268852 12.280645 41 1 0 1.511372 9.282098 10.113443 42 1 0 5.357510 8.124306 4.806920 43 1 0 5.603525 6.368659 4.913090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224109 0.000000 3 F 5.952986 5.301899 0.000000 4 O 2.854452 4.922843 4.232153 0.000000 5 H 3.745769 5.083008 4.341830 0.977998 0.000000 6 N 7.611361 6.977998 4.045141 4.816362 4.107781 7 N 5.597819 5.964037 4.025664 2.744594 1.927280 8 N 5.648838 6.170667 2.986177 2.949437 2.509726 9 N 2.566254 5.587349 5.279350 4.211291 5.163078 10 N 9.354336 11.587249 12.176183 11.763951 12.727059 11 C 6.849799 6.465172 4.486103 4.014451 3.156549 12 C 6.914613 6.771655 3.020713 4.248825 3.758902 13 C 4.686620 6.137306 2.786612 2.416452 2.488879 14 C 3.359287 4.913879 2.986574 1.375416 1.905609 15 C 3.722032 3.690444 2.416080 2.489810 2.934039 16 C 3.610217 2.338424 3.610620 2.803386 3.144934 17 C 4.718674 1.343088 3.998915 4.128309 4.360623 18 C 5.634671 2.403331 3.561582 5.046333 5.314178 19 C 5.836026 3.590960 2.340163 4.873543 5.120589 20 C 5.123147 4.060934 1.350459 3.804173 4.059293 21 C 2.868388 4.870646 3.230862 2.398968 3.203998 22 C 1.742294 5.011691 4.644782 2.913013 3.868946 23 C 1.714274 6.001481 7.035589 4.523167 5.440919 24 C 2.542552 6.113015 6.605206 4.952455 5.915557 25 C 3.989083 7.098254 7.638262 6.409274 7.373839 26 C 4.705119 8.064009 8.986025 7.374992 8.331389 27 C 6.080357 9.112122 10.017932 8.709442 9.670720 28 C 6.766170 9.307301 9.884440 9.180405 10.144515 29 C 6.299504 8.495371 8.683320 8.434125 9.384231 30 C 4.982968 7.361857 7.477379 7.048902 7.998223 31 C 8.196997 10.550252 11.135418 10.608516 11.572076 32 H 7.362776 6.720635 5.450796 4.593380 3.650786 33 H 7.418095 7.265836 2.765452 4.940106 4.603232 34 H 3.020885 2.591360 4.491319 2.425980 2.778328 35 H 6.274981 2.662878 4.490537 6.025568 6.337814 36 H 3.733383 5.616201 3.004843 3.326092 4.055622 37 H 2.445908 6.601706 8.074295 5.293795 6.157396 38 H 4.432404 8.172597 9.342216 7.230549 8.160370 39 H 6.777058 9.925841 11.039203 9.501153 10.452918 40 H 7.123176 8.899983 8.808572 9.049962 9.979010 41 H 4.920199 6.863579 6.539445 6.602160 7.519547 42 H 5.271076 6.507949 2.255729 3.352236 3.524673 43 H 4.699043 6.964010 3.829168 2.596426 2.699480 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175140 6.619201 6.149930 0.000000 10 N 15.668689 14.236183 13.682731 7.618608 0.000000 11 C 1.354978 1.320950 2.090666 7.806642 15.402965 12 C 1.323061 2.200114 1.340256 7.189607 14.597792 13 C 3.609666 2.432576 1.452942 4.916539 12.379654 14 C 4.478741 2.870025 2.437647 3.778855 11.382431 15 C 4.913443 3.728940 3.282254 3.579511 10.929411 16 C 5.530358 4.205560 4.195339 3.980751 11.040828 17 C 6.108842 5.151341 5.125990 4.764282 11.229003 18 C 6.373844 5.821741 5.496591 5.025681 11.067482 19 C 5.639591 5.341298 4.740240 4.988484 11.295377 20 C 4.749651 4.256182 3.530701 4.471223 11.374414 21 C 5.772039 4.328659 3.757656 2.408993 9.955204 22 C 7.079468 5.392763 5.045891 1.301639 8.877445 23 C 9.190758 7.256623 7.183427 2.307229 7.767354 24 C 9.294690 7.566479 7.257186 1.377042 6.865470 25 C 10.620203 8.979682 8.586989 2.459619 5.389693 26 C 11.800612 10.040459 9.745573 3.737146 4.831699 27 C 13.033115 11.342321 10.983102 4.876842 3.509230 28 C 13.203837 11.689784 11.194430 5.074750 2.595180 29 C 12.168891 10.801829 10.209803 4.229921 3.509901 30 C 10.843287 9.428397 8.869445 2.846422 4.832565 31 C 14.561404 13.095683 12.565216 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556612 16.150010 33 H 2.150959 3.228113 2.128696 7.337063 14.521076 34 H 5.849678 4.197019 4.458631 4.079534 11.144091 35 H 7.404736 6.902249 6.580418 5.470578 10.793903 36 H 6.019955 4.874824 4.031710 2.575223 9.733851 37 H 10.052283 8.035294 8.076485 3.350153 7.730061 38 H 11.846849 9.955570 9.788734 4.091089 5.632998 39 H 13.944159 12.180115 11.881832 5.839019 3.491786 40 H 12.482370 11.275153 10.588620 4.862787 3.493093 41 H 10.065193 8.802951 8.150326 2.480585 5.648541 42 H 3.934049 3.307954 2.069108 4.966096 12.169253 43 H 4.155830 2.792445 2.085175 5.146364 12.506376 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054936 3.612944 1.517824 0.000000 15 C 4.648299 4.115874 2.694937 1.576181 0.000000 16 C 5.027078 5.030179 3.891594 2.589792 1.477061 17 C 5.737458 5.718889 4.986133 3.826821 2.449090 18 C 6.304425 5.854467 5.307237 4.375573 2.812551 19 C 5.799471 4.950655 4.520049 3.903514 2.440597 20 C 4.869290 3.899441 3.187470 2.689089 1.467799 21 C 5.471854 4.787243 2.599107 1.467585 1.586037 22 C 6.607360 6.172969 3.887439 2.619799 2.679879 23 C 8.505724 8.405342 6.089166 4.793028 4.887763 24 C 8.792845 8.376993 6.049977 4.835027 4.714230 25 C 10.190591 9.648027 7.335100 6.190038 5.939827 26 C 11.280829 10.866047 8.499030 7.333462 7.180805 27 C 12.570745 12.058850 9.709666 8.584821 8.346705 28 C 12.874719 12.167458 9.904991 8.852594 8.465620 29 C 11.940595 11.100760 8.933497 7.939713 7.450601 30 C 10.577296 9.797487 7.605025 6.570293 6.121290 31 C 14.269977 13.503947 11.266873 10.247661 9.819843 32 H 1.080236 3.137226 4.463162 4.871249 5.415291 33 H 3.151148 1.079554 2.875935 4.062152 4.426015 34 H 5.111416 5.455369 4.160074 2.758439 2.217990 35 H 7.357902 6.902317 6.352155 5.383927 3.811583 36 H 5.944011 4.883073 2.756834 2.175855 2.211828 37 H 9.280389 9.329730 7.031196 5.733942 5.865835 38 H 11.216990 10.979237 8.583613 7.387429 7.379619 39 H 13.424732 12.994858 10.614510 9.476341 9.296438 40 H 12.362261 11.380594 9.328302 8.420041 7.829726 41 H 9.898640 8.991834 6.910815 5.949487 5.391852 42 H 4.146412 2.666621 1.086123 2.177527 2.913918 43 H 3.904323 3.175803 1.092841 2.119792 3.566068 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412487 1.446708 0.000000 19 C 2.781833 2.387772 1.353006 0.000000 20 C 2.439716 2.728370 2.347077 1.338354 0.000000 21 C 2.639224 3.739882 4.070979 3.655347 2.644569 22 C 3.098703 4.144584 4.660781 4.595739 3.858132 23 C 4.749017 5.605004 6.334525 6.635194 6.124406 24 C 4.811372 5.542645 5.966600 6.145822 5.721613 25 C 6.043916 6.588881 6.820136 7.023050 6.761732 26 C 7.161129 7.706984 8.047632 8.346263 8.090296 27 C 8.347407 8.780910 8.986861 9.287713 9.134566 28 C 8.575531 8.889764 8.868554 9.090832 9.046387 29 C 7.677522 7.950119 7.780118 7.900361 7.887772 30 C 6.370651 6.748870 6.679400 6.776532 6.657911 31 C 9.930784 10.168145 10.061364 10.287547 10.318144 32 H 5.552583 6.185609 6.878958 6.532062 5.709916 33 H 5.514309 6.117222 6.007247 4.923587 3.922175 34 H 1.082048 2.112146 3.396917 3.863790 3.430031 35 H 3.309500 2.182000 1.088730 2.160649 3.326697 36 H 3.478092 4.393597 4.389320 3.711930 2.709434 37 H 5.579447 6.380703 7.197296 7.603407 7.135749 38 H 7.264165 7.900917 8.421346 8.772915 8.435988 39 H 9.232931 9.676684 9.953531 10.304667 10.143014 40 H 8.135220 8.303347 7.946452 7.991501 8.076095 41 H 5.778162 6.116051 5.891756 5.864498 5.767038 42 H 4.308445 5.250512 5.277288 4.279120 2.972931 43 H 4.677027 5.874027 6.294267 5.557454 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093729 4.721149 3.028613 2.508382 1.400587 27 C 7.279499 5.973866 4.409862 3.779599 2.421906 28 C 7.451412 6.309434 5.209329 4.270313 2.794513 29 C 6.492427 5.521800 4.950464 3.765376 2.422025 30 C 5.132783 4.136959 3.768383 2.486257 1.400036 31 C 8.829591 7.727411 6.620465 5.705549 4.229764 32 H 6.297052 7.320483 9.048917 9.455287 10.881057 33 H 5.004229 6.457185 8.793352 8.604238 9.780486 34 H 2.955113 3.066134 4.302752 4.668303 5.993378 35 H 4.916771 5.316853 6.744210 6.290525 6.954538 36 H 1.085129 2.129936 4.480062 3.913377 4.952071 37 H 4.931858 3.482863 1.080094 2.211294 2.943431 38 H 6.288300 4.840436 2.737653 2.738089 2.162678 39 H 8.220286 6.865250 5.071069 4.653252 3.404501 40 H 6.953442 6.157567 5.889787 4.632796 3.404733 41 H 4.484255 3.744122 4.035078 2.678957 2.147580 42 H 2.758803 4.154204 6.486339 6.218802 7.371961 43 H 3.081959 4.118642 6.094774 6.157281 7.448118 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914066 13.229627 13.601000 12.716221 11.343620 33 H 11.051731 12.176301 12.170689 11.035450 9.787400 34 H 6.966124 8.225410 8.627663 7.874445 6.548887 35 H 8.135653 8.953982 8.743131 7.664094 6.696285 36 H 6.254267 7.324230 7.326306 6.256870 4.969284 37 H 2.922797 4.252809 5.282595 5.303600 4.304175 38 H 1.084274 2.131150 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612759 9.734916 9.782111 8.715256 7.447446 43 H 8.515118 9.743163 10.027384 9.145612 7.828199 31 32 33 34 35 31 C 0.000000 32 H 15.008759 0.000000 33 H 13.459428 4.166778 0.000000 34 H 10.014406 5.505080 6.080292 0.000000 35 H 9.845619 7.895425 7.002095 4.191046 0.000000 36 H 8.644358 6.866966 4.866057 3.964618 5.170760 37 H 6.622280 9.745364 9.771662 5.007313 7.547402 38 H 4.583020 11.782021 11.258106 6.909677 8.579342 39 H 2.675573 14.046860 13.148566 9.030509 9.907995 40 H 2.676266 13.178768 11.221750 8.455983 7.752468 41 H 4.596075 10.709153 8.915624 6.111872 5.939084 42 H 11.090742 5.195540 2.573252 4.784620 6.269208 43 H 11.391963 4.810912 3.530582 4.754607 7.325204 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591019 2.279975 0.000000 39 H 8.313197 4.706326 2.453947 0.000000 40 H 6.588441 6.321195 4.956458 4.302970 0.000000 41 H 4.192339 4.776080 4.296114 4.955310 2.475529 42 H 2.492069 7.491968 8.824267 10.689299 8.995046 43 H 3.226172 6.971170 8.516625 10.593759 9.603823 41 42 43 41 H 0.000000 42 H 6.655257 0.000000 43 H 7.230319 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257198 0.0643492 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7266261022 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6924823964 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3327 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1797 1306. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001353 -0.000000296 -0.000000104 2 9 -0.000000169 -0.000001717 0.000000018 3 9 -0.000001245 0.000001104 0.000000033 4 8 0.000001158 0.000000584 -0.000000096 5 1 0.000001269 0.000000813 -0.000000055 6 7 0.000000228 0.000001973 0.000000051 7 7 0.000000780 0.000001518 -0.000000032 8 7 0.000000322 0.000001766 -0.000000023 9 7 0.000000019 -0.000000122 0.000000048 10 7 -0.000001119 -0.000001971 -0.000000028 11 6 0.000000804 0.000001648 -0.000000023 12 6 -0.000000094 0.000002108 0.000000018 13 6 0.000000261 0.000001727 0.000000021 14 6 0.000000373 0.000000920 -0.000000061 15 6 -0.000000123 0.000000194 0.000000138 16 6 -0.000000018 -0.000000515 -0.000000090 17 6 -0.000000536 -0.000001154 -0.000000044 18 6 -0.000001218 -0.000000703 0.000000062 19 6 -0.000001567 -0.000000402 0.000000155 20 6 -0.000000958 0.000000644 0.000000071 21 6 0.000000014 0.000000634 0.000000020 22 6 0.000000387 0.000000074 -0.000000052 23 6 0.000001217 -0.000000687 -0.000000079 24 6 0.000000452 -0.000000604 -0.000000045 25 6 0.000000140 -0.000000875 -0.000000036 26 6 0.000000616 -0.000001210 -0.000000107 27 6 0.000000260 -0.000001647 -0.000000094 28 6 -0.000000500 -0.000001465 -0.000000075 29 6 -0.000000924 -0.000000997 -0.000000068 30 6 -0.000000657 -0.000000832 0.000000012 31 6 -0.000000958 -0.000001566 0.000000341 32 1 0.000001154 0.000001443 -0.000000061 33 1 -0.000000639 0.000002377 0.000000092 34 1 0.000000649 -0.000000701 -0.000000083 35 1 -0.000001653 -0.000001424 0.000000183 36 1 -0.000000396 0.000000929 0.000000067 37 1 0.000001667 -0.000001057 -0.000000151 38 1 0.000001215 -0.000001270 -0.000000111 39 1 0.000000619 -0.000001772 -0.000000055 40 1 -0.000001611 -0.000000981 0.000000123 41 1 -0.000001018 -0.000000522 0.000000082 42 1 -0.000000272 0.000001954 0.000000061 43 1 0.000000721 0.000002079 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002377 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 0.000000257 RMS 0.000000057 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 48 DE= -2.14D-11 DEPred=-1.52D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 5.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00161 0.00259 0.00389 0.00982 0.01082 Eigenvalues --- 0.01202 0.01416 0.01500 0.01592 0.01801 Eigenvalues --- 0.01881 0.01887 0.01957 0.02020 0.02093 Eigenvalues --- 0.02100 0.02129 0.02152 0.02158 0.02187 Eigenvalues --- 0.02200 0.02212 0.02224 0.02258 0.02355 Eigenvalues --- 0.02471 0.02501 0.02527 0.02558 0.02650 Eigenvalues --- 0.02869 0.03225 0.04481 0.04916 0.05331 Eigenvalues --- 0.05506 0.05825 0.06469 0.06573 0.06683 Eigenvalues --- 0.07591 0.08303 0.09087 0.10015 0.12193 Eigenvalues --- 0.13008 0.15080 0.15835 0.15911 0.15960 Eigenvalues --- 0.15982 0.15998 0.16003 0.16009 0.16149 Eigenvalues --- 0.16542 0.17620 0.18231 0.20128 0.20915 Eigenvalues --- 0.21988 0.22196 0.22821 0.22970 0.23848 Eigenvalues --- 0.23881 0.24249 0.24440 0.24514 0.24979 Eigenvalues --- 0.25003 0.25199 0.25606 0.25983 0.27832 Eigenvalues --- 0.28983 0.29953 0.30455 0.31260 0.32387 Eigenvalues --- 0.32916 0.33298 0.34297 0.34837 0.35020 Eigenvalues --- 0.35072 0.35148 0.35267 0.35375 0.35411 Eigenvalues --- 0.35447 0.35503 0.35629 0.35710 0.35779 Eigenvalues --- 0.35989 0.36083 0.36508 0.40156 0.40883 Eigenvalues --- 0.42048 0.42560 0.44065 0.45821 0.46364 Eigenvalues --- 0.46662 0.47852 0.48342 0.48738 0.49852 Eigenvalues --- 0.50374 0.51094 0.51768 0.52413 0.53381 Eigenvalues --- 0.55365 0.56564 0.56892 0.58069 0.60693 Eigenvalues --- 0.64404 0.67313 1.28431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-5.90493459D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60777885D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 -0.00000 2.55199 R5 1.84815 -0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 -0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 -0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 0.00000 -0.00001 -0.00001 2.97854 R22 2.77333 0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79125 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 0.00000 -0.00000 -0.00000 2.27728 A8 1.94943 -0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92440 A16 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 0.00001 0.00001 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 0.00000 -0.00000 -0.00000 1.95271 A29 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07615 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A32 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 0.00000 -0.00001 -0.00001 2.04219 A38 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00001 0.00001 2.11886 A41 2.05894 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 0.00000 -0.00001 -0.00001 2.10809 A44 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12945 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94661 0.00000 0.00000 0.00000 0.00000 1.94661 A49 1.99233 -0.00000 0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 -0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 -0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24897 -0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20791 -0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07706 0.00000 0.00000 -0.00000 -0.00000 2.07706 A61 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09703 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00666 D2 3.13245 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84933 -0.00000 0.00000 -0.00003 -0.00003 -0.84936 D6 1.68033 0.00000 0.00000 -0.00002 -0.00002 1.68031 D7 2.90251 -0.00000 0.00000 -0.00002 -0.00002 2.90249 D8 -0.00796 -0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 0.00000 0.00000 0.00001 0.00001 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 -0.00001 -0.00001 -3.11982 D19 0.01967 -0.00000 0.00000 -0.00002 -0.00002 0.01965 D20 -0.84167 0.00000 0.00000 0.00004 0.00004 -0.84163 D21 -2.99533 0.00000 0.00000 0.00004 0.00004 -2.99529 D22 1.21491 0.00000 0.00000 0.00004 0.00004 1.21496 D23 2.27160 0.00000 0.00000 0.00006 0.00006 2.27166 D24 0.11795 0.00000 0.00000 0.00006 0.00006 0.11801 D25 -1.95500 0.00000 0.00000 0.00006 0.00006 -1.95494 D26 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17678 -0.00000 0.00000 0.00000 0.00000 1.17678 D31 -1.31005 -0.00000 0.00000 -0.00000 -0.00000 -1.31005 D32 -2.61581 -0.00000 0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80094 0.00000 0.00000 -0.00000 -0.00000 0.80093 D35 -0.50482 0.00000 0.00000 -0.00001 -0.00001 -0.50483 D36 -0.89807 0.00000 0.00000 0.00000 0.00000 -0.89806 D37 2.89829 0.00000 0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 -0.00000 0.00000 -0.00001 -0.00001 1.59253 D39 -0.03306 0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 0.00000 0.00000 0.00001 0.00001 2.44363 D42 -0.10715 0.00000 0.00000 0.00001 0.00001 -0.10715 D43 0.08074 0.00000 0.00000 -0.00000 -0.00000 0.08073 D44 2.67714 0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39861 0.00000 0.00000 0.00001 0.00001 -2.39860 D46 0.19780 0.00000 0.00000 0.00001 0.00001 0.19781 D47 -2.87879 -0.00000 0.00000 -0.00003 -0.00003 -2.87882 D48 0.27921 -0.00000 0.00000 -0.00002 -0.00002 0.27919 D49 -0.25759 -0.00000 0.00000 -0.00002 -0.00002 -0.25761 D50 2.90041 -0.00000 0.00000 -0.00002 -0.00002 2.90039 D51 2.30482 -0.00000 0.00000 -0.00003 -0.00003 2.30479 D52 -0.82037 -0.00000 0.00000 -0.00003 -0.00003 -0.82039 D53 0.02711 0.00000 0.00000 0.00004 0.00004 0.02715 D54 3.06910 0.00000 0.00000 0.00003 0.00003 3.06913 D55 -2.54458 0.00000 0.00000 0.00003 0.00003 -2.54455 D56 0.49741 0.00000 0.00000 0.00002 0.00002 0.49743 D57 1.18259 0.00000 0.00000 0.00005 0.00005 1.18264 D58 -2.05860 0.00000 0.00000 0.00003 0.00003 -2.05857 D59 -0.23421 0.00000 0.00000 0.00001 0.00001 -0.23420 D60 -2.57215 -0.00000 0.00000 0.00001 0.00001 -2.57214 D61 2.28111 -0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05682 -0.00000 0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00001 0.00001 3.12940 D64 -0.20668 0.00000 0.00000 0.00001 0.00001 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91832 -0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84725 -0.00000 0.00000 0.00001 0.00001 -2.84724 D68 0.46481 0.00000 0.00000 0.00002 0.00002 0.46483 D69 0.48524 0.00000 0.00000 0.00001 0.00001 0.48525 D70 -2.48589 0.00000 0.00000 0.00002 0.00002 -2.48587 D71 -0.25182 -0.00000 0.00000 -0.00001 -0.00001 -0.25183 D72 2.70799 -0.00000 0.00000 -0.00001 -0.00001 2.70797 D73 2.79025 -0.00000 0.00000 -0.00002 -0.00002 2.79023 D74 -0.24871 -0.00000 0.00000 -0.00001 -0.00001 -0.24872 D75 -0.05473 0.00000 0.00000 0.00000 0.00000 -0.05473 D76 3.07019 0.00000 0.00000 -0.00000 -0.00000 3.07019 D77 1.28108 0.00000 0.00000 -0.00001 -0.00001 1.28107 D78 -1.87718 -0.00000 0.00000 -0.00001 -0.00001 -1.87719 D79 -2.67217 0.00000 0.00000 -0.00000 -0.00000 -2.67217 D80 0.45275 0.00000 0.00000 -0.00000 -0.00000 0.45275 D81 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 0.00000 -0.00000 -0.00000 3.13898 D83 -3.12191 -0.00000 0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 -0.00000 0.00000 -0.00000 -0.00000 0.00956 D85 -2.95248 0.00000 0.00000 -0.00001 -0.00001 -2.95249 D86 0.18968 0.00000 0.00000 -0.00001 -0.00001 0.18967 D87 0.19966 0.00000 0.00000 -0.00001 -0.00001 0.19964 D88 -2.94137 0.00000 0.00000 -0.00001 -0.00001 -2.94137 D89 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13206 D90 0.02180 0.00000 0.00000 0.00000 0.00000 0.02180 D91 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12036 0.00000 0.00000 -0.00000 -0.00000 -3.12036 D93 3.13405 -0.00000 0.00000 -0.00000 -0.00000 3.13405 D94 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D102 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 -0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D105 0.00335 0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 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 0.000026 0.000004 NO Predicted change in Energy=-3.465380D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721870 5.243736 7.310644 2 9 0 -1.084186 8.017517 3.886706 3 9 0 3.938001 9.708390 4.055825 4 8 0 3.114081 5.633784 4.849446 5 1 0 3.284091 5.418559 3.910694 6 7 0 5.213053 7.482187 0.928317 7 7 0 4.354691 6.046557 2.436297 8 7 0 4.959633 7.083849 3.063261 9 7 0 2.065446 7.505610 8.473201 10 7 0 -0.534473 9.408747 15.376945 11 6 0 4.530734 6.334537 1.159196 12 6 0 5.460341 7.926940 2.149601 13 6 0 4.959979 7.156815 4.514370 14 6 0 3.561068 6.918528 5.052937 15 6 0 2.448763 8.030806 4.953236 16 6 0 1.090570 7.559657 4.614050 17 6 0 0.150192 8.435743 4.211181 18 6 0 0.392220 9.854550 4.357392 19 6 0 1.681732 10.263497 4.334173 20 6 0 2.691187 9.395236 4.469497 21 6 0 3.116233 7.540159 6.305737 22 6 0 2.335015 6.873578 7.367701 23 6 0 1.062653 5.467355 8.877221 24 6 0 1.343746 6.721191 9.345028 25 6 0 0.941893 7.282060 10.649753 26 6 0 0.408264 6.470588 11.658910 27 6 0 0.024788 7.012430 12.875028 28 6 0 0.177341 8.385454 13.100730 29 6 0 0.715983 9.205972 12.103621 30 6 0 1.093860 8.652896 10.890197 31 6 0 -0.216248 8.951393 14.359598 32 1 0 4.153996 5.693337 0.375716 33 1 0 5.984022 8.833220 2.413895 34 1 0 0.855402 6.507593 4.707244 35 1 0 -0.445321 10.491081 4.637900 36 1 0 3.761080 8.313005 6.711183 37 1 0 0.503725 4.675683 9.354146 38 1 0 0.298494 5.402882 11.505269 39 1 0 -0.386098 6.376939 13.651057 40 1 0 0.834774 10.268853 12.280644 41 1 0 1.511382 9.282098 10.113443 42 1 0 5.357501 8.124316 4.806916 43 1 0 5.603522 6.368670 4.913094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224094 0.000000 3 F 5.953001 5.301887 0.000000 4 O 2.854450 4.922855 4.232150 0.000000 5 H 3.745765 5.083011 4.341810 0.977998 0.000000 6 N 7.611380 6.978098 4.045125 4.816381 4.107800 7 N 5.597814 5.964038 4.025608 2.744591 1.927281 8 N 5.648840 6.170701 2.986157 2.949442 2.509736 9 N 2.566254 5.587322 5.279386 4.211291 5.163075 10 N 9.354337 11.587204 12.176230 11.763951 12.727056 11 C 6.849808 6.465219 4.486054 4.014462 3.156561 12 C 6.914630 6.771748 3.020724 4.248842 3.758921 13 C 4.686616 6.137320 2.786618 2.416452 2.488888 14 C 3.359288 4.913884 2.986577 1.375417 1.905608 15 C 3.722030 3.690446 2.416084 2.489807 2.934025 16 C 3.610215 2.338424 3.610613 2.803390 3.144924 17 C 4.718660 1.343088 3.998908 4.128316 4.360621 18 C 5.634649 2.403333 3.561582 5.046336 5.314176 19 C 5.836008 3.590955 2.340164 4.873538 5.120577 20 C 5.123148 4.060935 1.350457 3.804172 4.059280 21 C 2.868388 4.870637 3.230887 2.398970 3.203997 22 C 1.742294 5.011672 4.644808 2.913013 3.868943 23 C 1.714274 6.001457 7.035614 4.523166 5.440915 24 C 2.542552 6.112985 6.605240 4.952454 5.915554 25 C 3.989083 7.098218 7.638300 6.409274 7.373835 26 C 4.705119 8.063966 8.986062 7.374991 8.331386 27 C 6.080357 9.112077 10.017973 8.709442 9.670717 28 C 6.766171 9.307259 9.884485 9.180405 10.144512 29 C 6.299504 8.495335 8.683366 8.434125 9.384227 30 C 4.982968 7.361825 7.477423 7.048902 7.998219 31 C 8.196998 10.550209 11.135465 10.608517 11.572074 32 H 7.362785 6.720670 5.450735 4.593389 3.650795 33 H 7.418119 7.265955 2.765513 4.940127 4.603254 34 H 3.020893 2.591361 4.491309 2.425983 2.778312 35 H 6.274943 2.662886 4.490537 6.025565 6.337809 36 H 3.733383 5.616189 3.004884 3.326094 4.055623 37 H 2.445908 6.601683 8.074317 5.293793 6.157392 38 H 4.432404 8.172553 9.342250 7.230549 8.160368 39 H 6.777058 9.925793 11.039242 9.501152 10.452916 40 H 7.123176 8.899950 8.808620 9.049962 9.979006 41 H 4.920199 6.863555 6.539491 6.602159 7.519543 42 H 5.271073 6.507958 2.255750 3.352237 3.524679 43 H 4.699036 6.964022 3.829178 2.596425 2.699495 6 7 8 9 10 6 N 0.000000 7 N 2.252070 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175161 6.619191 6.149932 0.000000 10 N 15.668712 14.236174 13.682733 7.618608 0.000000 11 C 1.354978 1.320950 2.090667 7.806647 15.402970 12 C 1.323061 2.200113 1.340256 7.189628 14.597815 13 C 3.609666 2.432578 1.452943 4.916536 12.379651 14 C 4.478756 2.870014 2.437648 3.778856 11.382433 15 C 4.913476 3.728912 3.282256 3.579514 10.929416 16 C 5.530415 4.205539 4.195353 3.980748 11.040825 17 C 6.108930 5.151333 5.126019 4.764259 11.228971 18 C 6.373937 5.821734 5.496619 5.025644 11.067433 19 C 5.639659 5.341275 4.740255 4.988460 11.295353 20 C 4.749686 4.256149 3.530703 4.471229 11.374423 21 C 5.772058 4.328648 3.757658 2.408993 9.955205 22 C 7.079489 5.392754 5.045893 1.301639 8.877446 23 C 9.190780 7.256617 7.183428 2.307229 7.767355 24 C 9.294712 7.566472 7.257187 1.377042 6.865471 25 C 10.620225 8.979673 8.586990 2.459619 5.389694 26 C 11.800633 10.040452 9.745575 3.737146 4.831699 27 C 13.033137 11.342314 10.983104 4.876842 3.509230 28 C 13.203860 11.689775 11.194431 5.074750 2.595181 29 C 12.168914 10.801817 10.209803 4.229921 3.509902 30 C 10.843309 9.428386 8.869445 2.846421 4.832566 31 C 14.561428 13.095674 12.565218 6.476580 1.159929 32 H 2.151036 2.100246 3.131369 8.556614 16.150012 33 H 2.150959 3.228113 2.128696 7.337096 14.521112 34 H 5.849721 4.196996 4.458639 4.079544 11.144101 35 H 7.404839 6.902244 6.580445 5.470514 10.793817 36 H 6.019968 4.874814 4.031711 2.575223 9.733852 37 H 10.052304 8.035289 8.076486 3.350153 7.730062 38 H 11.846869 9.955567 9.788737 4.091090 5.632998 39 H 13.944180 12.180110 11.881835 5.839020 3.491786 40 H 12.482393 11.275139 10.588620 4.862786 3.493094 41 H 10.065216 8.802937 8.150325 2.480582 5.648542 42 H 3.934047 3.307952 2.069107 4.966092 12.169250 43 H 4.155819 2.792465 2.085176 5.146356 12.506368 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481033 2.536845 0.000000 14 C 4.054938 3.612962 1.517824 0.000000 15 C 4.648298 4.115915 2.694934 1.576174 0.000000 16 C 5.027093 5.030239 3.891599 2.589793 1.477064 17 C 5.737494 5.718976 4.986144 3.826823 2.449092 18 C 6.304462 5.854560 5.307244 4.375569 2.812551 19 C 5.799484 4.950731 4.520049 3.903504 2.440591 20 C 4.869282 3.899491 3.187470 2.689086 1.467802 21 C 5.471858 4.787265 2.599106 1.467587 1.586036 22 C 6.607365 6.172989 3.887436 2.619800 2.679880 23 C 8.505733 8.405360 6.089162 4.793028 4.887764 24 C 8.792852 8.377014 6.049973 4.835029 4.714233 25 C 10.190597 9.648048 7.335096 6.190039 5.939831 26 C 11.280836 10.866066 8.499028 7.333464 7.180807 27 C 12.570752 12.058870 9.709664 8.584823 8.346708 28 C 12.874725 12.167480 9.904987 8.852596 8.465624 29 C 11.940599 11.100782 8.933492 7.939713 7.450607 30 C 10.577300 9.797509 7.605019 6.570293 6.121296 31 C 14.269982 13.503970 11.266870 10.247663 9.819848 32 H 1.080236 3.137227 4.463164 4.871248 5.415281 33 H 3.151148 1.079554 2.875933 4.062179 4.426079 34 H 5.111424 5.455414 4.160077 2.758441 2.217992 35 H 7.357946 6.902413 6.352154 5.383916 3.811577 36 H 5.944011 4.883089 2.756832 2.175856 2.211829 37 H 9.280399 9.329747 7.031192 5.733942 5.865836 38 H 11.216999 10.979256 8.583612 7.387432 7.379619 39 H 13.424739 12.994877 10.614509 9.476344 9.296440 40 H 12.362264 11.380617 9.328296 8.420041 7.829733 41 H 9.898643 8.991858 6.910808 5.949487 5.391859 42 H 4.146410 2.666619 1.086123 2.177527 2.913916 43 H 3.904330 3.175783 1.092841 2.119792 3.566064 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446710 0.000000 19 C 2.781825 2.387766 1.353004 0.000000 20 C 2.439717 2.728371 2.347080 1.338352 0.000000 21 C 2.639223 3.739871 4.070958 3.655328 2.644570 22 C 3.098700 4.144566 4.660752 4.595718 3.858135 23 C 4.749014 5.604983 6.334494 6.635173 6.124410 24 C 4.811370 5.542620 5.966561 6.145798 5.721619 25 C 6.043913 6.588853 6.820092 7.023025 6.761739 26 C 7.161122 7.706951 8.047585 8.346236 8.090301 27 C 8.347401 8.780876 8.986811 9.287686 9.134571 28 C 8.575528 8.889733 8.868505 9.090807 9.046395 29 C 7.677522 7.950092 7.780073 7.900339 7.887781 30 C 6.370652 6.748845 6.679357 6.776509 6.657921 31 C 9.930781 10.168114 10.061315 10.287521 10.318153 32 H 5.552585 6.185631 6.878982 6.532062 5.709896 33 H 5.514392 6.117336 6.007374 4.923704 3.922261 34 H 1.082048 2.112146 3.396918 3.863782 3.430030 35 H 3.309498 2.182004 1.088730 2.160648 3.326697 36 H 3.478092 4.393584 4.389295 3.711910 2.709437 37 H 5.579445 6.380683 7.197267 7.603387 7.135753 38 H 7.264157 7.900883 8.421299 8.772887 8.435992 39 H 9.232923 9.676648 9.953480 10.304639 10.143019 40 H 8.135222 8.303323 7.946410 7.991481 8.076106 41 H 5.778166 6.116032 5.891718 5.864480 5.767050 42 H 4.308449 5.250519 5.277290 4.279118 2.972931 43 H 4.677030 5.874035 6.294270 5.557451 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475929 0.000000 26 C 6.093730 4.721149 3.028613 2.508382 1.400587 27 C 7.279499 5.973867 4.409862 3.779599 2.421906 28 C 7.451412 6.309434 5.209329 4.270313 2.794514 29 C 6.492425 5.521799 4.950464 3.765376 2.422025 30 C 5.132782 4.136958 3.768384 2.486257 1.400035 31 C 8.829592 7.727412 6.620466 5.705549 4.229765 32 H 6.297051 7.320485 9.048925 9.455292 10.881061 33 H 5.004264 6.457216 8.793378 8.604269 9.780518 34 H 2.955119 3.066143 4.302762 4.668313 5.993388 35 H 4.916736 5.316805 6.744157 6.290460 6.954463 36 H 1.085129 2.129936 4.480062 3.913377 4.952070 37 H 4.931858 3.482863 1.080094 2.211294 2.943432 38 H 6.288302 4.840438 2.737651 2.738089 2.162678 39 H 8.220287 6.865251 5.071068 4.653252 3.404501 40 H 6.953440 6.157566 5.889787 4.632796 3.404733 41 H 4.484252 3.744121 4.035079 2.678956 2.147580 42 H 2.758801 4.154200 6.486335 6.218798 7.371956 43 H 3.081955 4.118636 6.094765 6.157272 7.448109 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914071 13.229632 13.601002 12.716221 11.343621 33 H 11.051761 12.176332 12.170723 11.035487 9.787436 34 H 6.966130 8.225417 8.627674 7.874458 6.548901 35 H 8.135574 8.953898 8.743047 7.664014 6.696209 36 H 6.254269 7.324231 7.326305 6.256867 4.969280 37 H 2.922796 4.252808 5.282597 5.303601 4.304177 38 H 1.084274 2.131150 3.384658 3.872443 3.401986 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612757 9.734914 9.782106 8.715249 7.447438 43 H 8.515111 9.743156 10.027375 9.145600 7.828186 31 32 33 34 35 31 C 0.000000 32 H 15.008761 0.000000 33 H 13.459463 4.166778 0.000000 34 H 10.014417 5.505076 6.080356 0.000000 35 H 9.845533 7.895460 7.002225 4.191046 0.000000 36 H 8.644358 6.866963 4.866085 3.964624 5.170718 37 H 6.622281 9.745373 9.771687 5.007322 7.547352 38 H 4.583021 11.782029 11.258132 6.909681 8.579265 39 H 2.675573 14.046866 13.148595 9.030514 9.907909 40 H 2.676266 13.178766 11.221788 8.455997 7.752391 41 H 4.596075 10.709152 8.915662 6.111888 5.939014 42 H 11.090738 5.195538 2.573252 4.784623 6.269201 43 H 11.391954 4.810925 3.530550 4.754610 7.325197 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591023 2.279972 0.000000 39 H 8.313200 4.706325 2.453947 0.000000 40 H 6.588437 6.321197 4.956458 4.302970 0.000000 41 H 4.192333 4.776083 4.296114 4.955310 2.475529 42 H 2.492067 7.491963 8.824267 10.689297 8.995038 43 H 3.226168 6.971160 8.516621 10.593753 9.603810 41 42 43 41 H 0.000000 42 H 6.655247 0.000000 43 H 7.230304 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257198 0.0643492 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7262760484 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6921323532 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000017 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1225. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2867 1783. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1225. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3243 239. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001317 -0.000000326 -0.000000091 2 9 -0.000000192 -0.000001702 -0.000000041 3 9 -0.000001069 0.000001155 0.000000175 4 8 0.000001198 0.000000787 -0.000000263 5 1 0.000001303 0.000000806 0.000000072 6 7 0.000000180 0.000002221 -0.000000087 7 7 0.000001086 0.000001271 0.000000049 8 7 0.000000444 0.000001724 0.000000020 9 7 0.000000093 -0.000000003 0.000000025 10 7 -0.000001183 -0.000001820 0.000000204 11 6 0.000000791 0.000001713 0.000000170 12 6 -0.000000427 0.000002157 -0.000000246 13 6 0.000000340 0.000001857 -0.000000178 14 6 0.000000303 0.000000312 0.000000173 15 6 -0.000000261 0.000000716 -0.000000292 16 6 0.000000089 -0.000000477 0.000000107 17 6 -0.000000510 -0.000001107 0.000000126 18 6 -0.000001480 -0.000001038 0.000000093 19 6 -0.000001341 0.000000366 0.000000072 20 6 -0.000001154 -0.000000297 0.000000255 21 6 0.000000282 0.000000677 -0.000000201 22 6 0.000000286 0.000000030 0.000000051 23 6 0.000001132 -0.000000847 -0.000000190 24 6 0.000000548 -0.000000580 -0.000000042 25 6 0.000000085 -0.000000889 -0.000000045 26 6 0.000000569 -0.000001369 -0.000000036 27 6 0.000000163 -0.000001587 0.000000081 28 6 -0.000000516 -0.000001347 0.000000003 29 6 -0.000000916 -0.000000916 0.000000028 30 6 -0.000000662 -0.000000681 0.000000086 31 6 -0.000000769 -0.000001938 -0.000000218 32 1 0.000001189 0.000001438 0.000000031 33 1 -0.000000690 0.000002377 0.000000169 34 1 0.000000697 -0.000000582 -0.000000037 35 1 -0.000001671 -0.000001453 -0.000000016 36 1 -0.000000463 0.000000834 0.000000070 37 1 0.000001650 -0.000000998 -0.000000168 38 1 0.000001204 -0.000001198 -0.000000099 39 1 0.000000639 -0.000001748 -0.000000138 40 1 -0.000001579 -0.000001057 0.000000098 41 1 -0.000001011 -0.000000532 0.000000115 42 1 -0.000000320 0.000001918 0.000000064 43 1 0.000000628 0.000002134 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002377 RMS 0.000000910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000105 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 49 DE= 6.96D-11 DEPred=-3.47D-11 R=-2.01D+00 Trust test=-2.01D+00 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00156 0.00207 0.00330 0.01027 0.01089 Eigenvalues --- 0.01239 0.01432 0.01490 0.01594 0.01800 Eigenvalues --- 0.01876 0.01887 0.01953 0.02035 0.02095 Eigenvalues --- 0.02100 0.02150 0.02158 0.02166 0.02187 Eigenvalues --- 0.02201 0.02212 0.02224 0.02261 0.02371 Eigenvalues --- 0.02469 0.02490 0.02536 0.02551 0.02651 Eigenvalues --- 0.02851 0.03228 0.04774 0.04973 0.05356 Eigenvalues --- 0.05405 0.05879 0.06482 0.06595 0.06857 Eigenvalues --- 0.07828 0.08279 0.09127 0.10200 0.12275 Eigenvalues --- 0.12941 0.15157 0.15829 0.15944 0.15960 Eigenvalues --- 0.15987 0.16000 0.16004 0.16009 0.16147 Eigenvalues --- 0.16584 0.17680 0.18217 0.20062 0.20911 Eigenvalues --- 0.21994 0.22400 0.22793 0.22953 0.23833 Eigenvalues --- 0.23884 0.24328 0.24548 0.24559 0.24978 Eigenvalues --- 0.25002 0.25203 0.25535 0.25989 0.27910 Eigenvalues --- 0.29114 0.30017 0.30501 0.31225 0.32423 Eigenvalues --- 0.32621 0.33320 0.34354 0.34869 0.35023 Eigenvalues --- 0.35113 0.35157 0.35276 0.35365 0.35393 Eigenvalues --- 0.35434 0.35501 0.35593 0.35704 0.35774 Eigenvalues --- 0.35985 0.36072 0.36353 0.40272 0.41194 Eigenvalues --- 0.42096 0.42557 0.43937 0.45813 0.46466 Eigenvalues --- 0.46667 0.47896 0.48303 0.48904 0.49855 Eigenvalues --- 0.50532 0.51072 0.51836 0.52481 0.53395 Eigenvalues --- 0.55399 0.56587 0.56859 0.58094 0.60747 Eigenvalues --- 0.64404 0.67065 1.28419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.78188077D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42935 0.57065 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 0.00000 -0.00000 0.00000 2.53807 R4 2.55199 0.00000 0.00000 -0.00000 0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 -0.00000 0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 0.00000 -0.00000 2.05248 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97854 -0.00000 0.00001 -0.00000 0.00001 2.97854 R22 2.77334 -0.00000 -0.00000 0.00000 -0.00000 2.77334 R23 2.79125 -0.00000 -0.00000 0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 -0.00000 0.00000 -0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 -0.00000 0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 -0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 0.00000 -0.00000 0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 -0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27728 0.00000 0.00000 0.00000 0.00000 2.27728 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92440 -0.00000 -0.00000 0.00000 -0.00000 1.92440 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 0.00000 -0.00000 0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 0.00000 1.96232 A19 1.87555 0.00000 -0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 0.00000 0.00000 -0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 -0.00000 -0.00000 2.11435 A25 2.11269 -0.00000 0.00000 -0.00000 0.00000 2.11269 A26 2.02454 0.00000 -0.00000 0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 0.00000 0.00000 2.16552 A28 1.95271 0.00000 0.00000 -0.00000 0.00000 1.95272 A29 2.07615 0.00000 0.00000 -0.00000 0.00000 2.07615 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09809 0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 -0.00000 0.00000 2.08312 A33 2.10185 0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 -0.00000 0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04219 0.00000 0.00000 -0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 0.00000 -0.00000 0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 -0.00001 0.00000 -0.00001 2.11885 A41 2.05895 -0.00000 -0.00000 0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 0.00000 -0.00000 2.11175 A43 2.10809 0.00000 0.00001 -0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 0.00000 -0.00000 2.02696 A46 2.12945 0.00000 -0.00000 0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 -0.00000 0.00000 -0.00000 1.92664 A48 1.94661 -0.00000 -0.00000 -0.00000 -0.00000 1.94661 A49 1.99233 0.00000 0.00000 -0.00000 0.00000 1.99233 A50 2.19525 0.00000 -0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 0.00000 1.93177 A53 2.10238 0.00000 0.00000 -0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 0.00000 -0.00000 2.24898 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 -0.00000 0.00000 -0.00000 0.00000 2.07819 A57 2.20792 0.00000 -0.00000 0.00000 -0.00000 2.20791 A58 2.11825 0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A61 2.10750 -0.00000 -0.00000 0.00000 -0.00000 2.10750 A62 2.10250 0.00000 -0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 -0.00000 0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09703 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 -0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D1 0.00666 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13244 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 -0.00000 0.00000 -0.00000 3.12291 D5 -0.84936 0.00000 0.00002 0.00000 0.00002 -0.84934 D6 1.68031 -0.00000 0.00001 0.00000 0.00001 1.68032 D7 2.90249 0.00000 0.00001 0.00000 0.00001 2.90251 D8 -0.00796 0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 -0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11802 -0.00000 -0.00001 -0.00000 -0.00001 3.11802 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11982 0.00000 0.00001 0.00000 0.00001 -3.11981 D19 0.01965 0.00000 0.00001 0.00000 0.00001 0.01966 D20 -0.84163 -0.00000 -0.00002 -0.00000 -0.00002 -0.84166 D21 -2.99529 -0.00000 -0.00002 -0.00000 -0.00002 -2.99531 D22 1.21496 -0.00000 -0.00002 -0.00000 -0.00003 1.21493 D23 2.27166 -0.00000 -0.00003 -0.00000 -0.00004 2.27162 D24 0.11801 -0.00000 -0.00003 -0.00000 -0.00004 0.11797 D25 -1.95494 -0.00000 -0.00003 -0.00000 -0.00004 -1.95497 D26 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 -0.00000 -0.00000 -0.00000 1.17678 D31 -1.31005 -0.00000 0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61582 0.00000 0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 -0.00000 -0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 -0.00000 0.00000 0.80093 D35 -0.50483 0.00000 0.00000 -0.00000 0.00000 -0.50483 D36 -0.89806 -0.00000 -0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 -0.00000 0.00000 2.89829 D38 1.59253 0.00000 0.00000 -0.00000 0.00000 1.59253 D39 -0.03306 0.00000 -0.00000 0.00000 -0.00000 -0.03306 D40 -2.58384 -0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44363 0.00000 -0.00001 0.00000 -0.00000 2.44363 D42 -0.10715 0.00000 -0.00000 -0.00000 -0.00001 -0.10715 D43 0.08073 -0.00000 0.00000 -0.00000 0.00000 0.08073 D44 2.67714 -0.00000 0.00000 -0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 -0.00000 0.00000 -0.00000 -2.39860 D46 0.19781 -0.00000 -0.00000 0.00000 -0.00000 0.19780 D47 -2.87882 0.00000 0.00001 -0.00001 0.00001 -2.87881 D48 0.27919 0.00000 0.00001 -0.00001 0.00001 0.27919 D49 -0.25761 0.00000 0.00001 -0.00000 0.00001 -0.25761 D50 2.90039 0.00000 0.00001 -0.00000 0.00001 2.90040 D51 2.30479 0.00000 0.00002 -0.00001 0.00001 2.30480 D52 -0.82039 0.00000 0.00001 -0.00001 0.00001 -0.82039 D53 0.02715 0.00000 -0.00002 0.00001 -0.00002 0.02714 D54 3.06913 0.00000 -0.00002 0.00001 -0.00001 3.06912 D55 -2.54455 -0.00000 -0.00002 0.00000 -0.00002 -2.54456 D56 0.49743 -0.00000 -0.00001 0.00000 -0.00001 0.49742 D57 1.18264 -0.00000 -0.00003 0.00001 -0.00002 1.18262 D58 -2.05857 -0.00000 -0.00002 0.00001 -0.00001 -2.05858 D59 -0.23420 -0.00000 -0.00001 0.00000 -0.00001 -0.23421 D60 -2.57214 0.00000 -0.00001 0.00000 -0.00000 -2.57214 D61 2.28111 -0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 0.00000 -0.00000 0.00000 -0.05683 D63 3.12940 -0.00000 -0.00000 0.00000 -0.00000 3.12940 D64 -0.20668 0.00000 -0.00000 0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 -0.00001 0.00000 -0.00000 -2.84724 D68 0.46483 -0.00000 -0.00001 0.00000 -0.00001 0.46482 D69 0.48525 -0.00000 -0.00000 0.00000 -0.00000 0.48524 D70 -2.48587 -0.00000 -0.00001 0.00000 -0.00001 -2.48588 D71 -0.25183 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70797 0.00000 0.00001 0.00000 0.00001 2.70798 D73 2.79023 0.00000 0.00001 -0.00000 0.00001 2.79024 D74 -0.24872 0.00000 0.00001 -0.00000 0.00000 -0.24872 D75 -0.05473 -0.00000 -0.00000 -0.00001 -0.00001 -0.05474 D76 3.07019 -0.00000 0.00000 -0.00001 -0.00001 3.07018 D77 1.28107 -0.00000 0.00000 -0.00001 -0.00001 1.28107 D78 -1.87719 -0.00000 0.00000 -0.00001 -0.00001 -1.87720 D79 -2.67217 -0.00000 0.00000 -0.00001 -0.00001 -2.67218 D80 0.45275 -0.00000 0.00000 -0.00001 -0.00001 0.45274 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12191 0.00000 0.00000 -0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 -0.00000 0.00000 0.00956 D85 -2.95249 -0.00000 0.00001 -0.00001 -0.00000 -2.95250 D86 0.18967 -0.00000 0.00001 -0.00001 -0.00000 0.18967 D87 0.19964 -0.00000 0.00001 -0.00001 -0.00000 0.19964 D88 -2.94137 -0.00000 0.00001 -0.00001 -0.00000 -2.94138 D89 -3.13206 -0.00000 -0.00000 -0.00000 -0.00000 -3.13206 D90 0.02180 -0.00000 -0.00000 -0.00000 -0.00000 0.02180 D91 0.00896 0.00000 0.00000 -0.00000 0.00000 0.00896 D92 -3.12036 -0.00000 0.00000 -0.00000 0.00000 -3.12036 D93 3.13405 0.00000 0.00000 0.00000 0.00000 3.13405 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 -0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 -0.00000 0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 0.00000 -0.00000 -0.01066 D101 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 -0.00000 0.00000 -0.00000 3.13398 D104 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D105 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 0.00000 -0.00000 0.00000 0.00149 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 0.000018 0.000004 NO Predicted change in Energy=-4.948055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721854 5.243742 7.310638 2 9 0 -1.084176 8.017510 3.886676 3 9 0 3.938009 9.708398 4.055853 4 8 0 3.114084 5.633786 4.849448 5 1 0 3.284107 5.418555 3.910700 6 7 0 5.213025 7.482194 0.928320 7 7 0 4.354719 6.046538 2.436308 8 7 0 4.959635 7.083849 3.063266 9 7 0 2.065445 7.505610 8.473203 10 7 0 -0.534452 9.408739 15.376957 11 6 0 4.530743 6.334522 1.159205 12 6 0 5.460309 7.926955 2.149601 13 6 0 4.959981 7.156819 4.514374 14 6 0 3.561070 6.918529 5.052942 15 6 0 2.448763 8.030809 4.953236 16 6 0 1.090574 7.559657 4.614043 17 6 0 0.150198 8.435740 4.211161 18 6 0 0.392223 9.854547 4.357364 19 6 0 1.681735 10.263500 4.334161 20 6 0 2.691187 9.395239 4.469501 21 6 0 3.116231 7.540161 6.305739 22 6 0 2.335010 6.873580 7.367700 23 6 0 1.062637 5.467361 8.877215 24 6 0 1.343739 6.721193 9.345027 25 6 0 0.941891 7.282060 10.649755 26 6 0 0.408256 6.470588 11.658909 27 6 0 0.024785 7.012428 12.875029 28 6 0 0.177350 8.385450 13.100737 29 6 0 0.715999 9.205968 12.103631 30 6 0 1.093869 8.652894 10.890204 31 6 0 -0.216233 8.951386 14.359608 32 1 0 4.154018 5.693309 0.375730 33 1 0 5.983964 8.833251 2.413890 34 1 0 0.855406 6.507593 4.707240 35 1 0 -0.445325 10.491079 4.637854 36 1 0 3.761075 8.313007 6.711186 37 1 0 0.503703 4.675691 9.354138 38 1 0 0.298477 5.402884 11.505263 39 1 0 -0.386106 6.376937 13.651055 40 1 0 0.834799 10.268847 12.280659 41 1 0 1.511396 9.282096 10.113453 42 1 0 5.357500 8.124321 4.806919 43 1 0 5.603525 6.368675 4.913101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224089 0.000000 3 F 5.952992 5.301892 0.000000 4 O 2.854452 4.922851 4.232152 0.000000 5 H 3.745767 5.083015 4.341821 0.977998 0.000000 6 N 7.611368 6.978049 4.045135 4.816369 4.107788 7 N 5.597817 5.964049 4.025642 2.744592 1.927279 8 N 5.648840 6.170688 2.986170 2.949439 2.509730 9 N 2.566254 5.587341 5.279370 4.211291 5.163078 10 N 9.354337 11.587246 12.176210 11.763951 12.727058 11 C 6.849802 6.465204 4.486083 4.014455 3.156552 12 C 6.914621 6.771699 3.020717 4.248832 3.758909 13 C 4.686622 6.137315 2.786615 2.416452 2.488883 14 C 3.359289 4.913883 2.986576 1.375417 1.905609 15 C 3.722027 3.690445 2.416082 2.489808 2.934033 16 C 3.610208 2.338424 3.610616 2.803389 3.144932 17 C 4.718656 1.343088 3.998911 4.128314 4.360627 18 C 5.634649 2.403332 3.561582 5.046335 5.314182 19 C 5.836009 3.590958 2.340164 4.873541 5.120587 20 C 5.123143 4.060934 1.350458 3.804173 4.059289 21 C 2.868388 4.870641 3.230875 2.398969 3.203998 22 C 1.742294 5.011680 4.644796 2.913013 3.868945 23 C 1.714274 6.001462 7.035601 4.523167 5.440918 24 C 2.542552 6.113003 6.605224 4.952455 5.915556 25 C 3.989083 7.098244 7.638284 6.409274 7.373838 26 C 4.705119 8.063989 8.986046 7.374991 8.331388 27 C 6.080356 9.112106 10.017955 8.709442 9.670719 28 C 6.766171 9.307295 9.884466 9.180405 10.144515 29 C 6.299504 8.495375 8.683346 8.434125 9.384231 30 C 4.982968 7.361861 7.477404 7.048902 7.998223 31 C 8.196998 10.550249 11.135445 10.608516 11.572076 32 H 7.362778 6.720665 5.450771 4.593383 3.650788 33 H 7.418106 7.265889 2.765476 4.940115 4.603240 34 H 3.020883 2.591361 4.491313 2.425982 2.778321 35 H 6.274949 2.662882 4.490537 6.025567 6.337816 36 H 3.733384 5.616194 3.004864 3.326093 4.055622 37 H 2.445907 6.601685 8.074305 5.293795 6.157394 38 H 4.432404 8.172568 9.342234 7.230549 8.160369 39 H 6.777058 9.925819 11.039225 9.501152 10.452917 40 H 7.123176 8.899996 8.808600 9.049963 9.979010 41 H 4.920199 6.863594 6.539472 6.602160 7.519547 42 H 5.271079 6.507953 2.255738 3.352237 3.524675 43 H 4.699046 6.964018 3.829173 2.596426 2.699488 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175150 6.619198 6.149931 0.000000 10 N 15.668701 14.236180 13.682731 7.618608 0.000000 11 C 1.354978 1.320950 2.090666 7.806645 15.402970 12 C 1.323061 2.200113 1.340256 7.189616 14.597801 13 C 3.609666 2.432577 1.452942 4.916536 12.379647 14 C 4.478747 2.870021 2.437648 3.778856 11.382432 15 C 4.913458 3.728931 3.282255 3.579517 10.929421 16 C 5.530385 4.205556 4.195348 3.980756 11.040840 17 C 6.108887 5.151348 5.126008 4.764275 11.229002 18 C 6.373895 5.821749 5.496610 5.025665 11.067471 19 C 5.639630 5.341298 4.740253 4.988473 11.295373 20 C 4.749670 4.256173 3.530705 4.471228 11.374425 21 C 5.772048 4.328655 3.757658 2.408993 9.955204 22 C 7.079478 5.392760 5.045892 1.301639 8.877446 23 C 9.190768 7.256621 7.183428 2.307229 7.767355 24 C 9.294700 7.566477 7.257186 1.377042 6.865471 25 C 10.620214 8.979679 8.586989 2.459619 5.389693 26 C 11.800622 10.040456 9.745574 3.737146 4.831699 27 C 13.033126 11.342318 10.983103 4.876842 3.509231 28 C 13.203849 11.689781 11.194429 5.074750 2.595180 29 C 12.168904 10.801825 10.209801 4.229920 3.509902 30 C 10.843299 9.428393 8.869443 2.846421 4.832565 31 C 14.561417 13.095680 12.565216 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556615 16.150016 33 H 2.150959 3.228113 2.128696 7.337077 14.521090 34 H 5.849694 4.197010 4.458634 4.079548 11.144112 35 H 7.404792 6.902258 6.580436 5.470548 10.793876 36 H 6.019962 4.874821 4.031712 2.575220 9.733847 37 H 10.052292 8.035292 8.076486 3.350153 7.730062 38 H 11.846858 9.955568 9.788736 4.091090 5.632998 39 H 13.944169 12.180113 11.881833 5.839020 3.491786 40 H 12.482383 11.275149 10.588617 4.862785 3.493093 41 H 10.065206 8.802947 8.150324 2.480582 5.648541 42 H 3.934048 3.307953 2.069108 4.966092 12.169246 43 H 4.155826 2.792453 2.085175 5.146354 12.506360 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536846 0.000000 14 C 4.054937 3.612951 1.517824 0.000000 15 C 4.648300 4.115891 2.694935 1.576177 0.000000 16 C 5.027089 5.030205 3.891597 2.589793 1.477063 17 C 5.737484 5.718930 4.986140 3.826822 2.449091 18 C 6.304454 5.854513 5.307241 4.375571 2.812551 19 C 5.799488 4.950694 4.520049 3.903509 2.440594 20 C 4.869292 3.899465 3.187470 2.689087 1.467800 21 C 5.471857 4.787253 2.599106 1.467586 1.586037 22 C 6.607363 6.172978 3.887437 2.619800 2.679880 23 C 8.505728 8.405350 6.089166 4.793029 4.887763 24 C 8.792849 8.377002 6.049974 4.835028 4.714234 25 C 10.190595 9.648036 7.335096 6.190038 5.939833 26 C 11.280832 10.866056 8.499028 7.333463 7.180808 27 C 12.570749 12.058859 9.709663 8.584823 8.346710 28 C 12.874724 12.167467 9.904985 8.852595 8.465629 29 C 11.940600 11.100768 8.933488 7.939712 7.450612 30 C 10.577301 9.797496 7.605016 6.570292 6.121301 31 C 14.269982 13.503957 11.266867 10.247661 9.819852 32 H 1.080236 3.137226 4.463162 4.871248 5.415290 33 H 3.151148 1.079554 2.875934 4.062163 4.426041 34 H 5.111419 5.455386 4.160076 2.758440 2.217991 35 H 7.357935 6.902365 6.352155 5.383921 3.811579 36 H 5.944012 4.883081 2.756833 2.175855 2.211829 37 H 9.280393 9.329738 7.031196 5.733943 5.865834 38 H 11.216993 10.979246 8.583614 7.387432 7.379619 39 H 13.424735 12.994867 10.614509 9.476343 9.296442 40 H 12.362267 11.380603 9.328291 8.420040 7.829740 41 H 9.898646 8.991843 6.910804 5.949486 5.391866 42 H 4.146411 2.666620 1.086123 2.177527 2.913916 43 H 3.904325 3.175795 1.092841 2.119792 3.566065 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781829 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338353 0.000000 21 C 2.639224 3.739875 4.070966 3.655335 2.644569 22 C 3.098702 4.144573 4.660763 4.595725 3.858132 23 C 4.749013 5.604987 6.334501 6.635177 6.124406 24 C 4.811375 5.542634 5.966580 6.145809 5.721616 25 C 6.043922 6.588873 6.820118 7.023039 6.761738 26 C 7.161129 7.706969 8.047608 8.346248 8.090299 27 C 8.347410 8.780897 8.986838 9.287700 9.134571 28 C 8.575541 8.889760 8.868539 9.090825 9.046396 29 C 7.677537 7.950124 7.780111 7.900360 7.887784 30 C 6.370666 6.748874 6.679392 6.776529 6.657923 31 C 9.930795 10.168144 10.061352 10.287541 10.318154 32 H 5.552589 6.185631 6.878984 6.532076 5.709914 33 H 5.514343 6.117272 6.007305 4.923640 3.922212 34 H 1.082048 2.112146 3.396918 3.863786 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478092 4.393589 4.389304 3.711917 2.709435 37 H 5.579442 6.380685 7.197272 7.603390 7.135747 38 H 7.264159 7.900895 8.421315 8.772896 8.435989 39 H 9.232931 9.676668 9.953505 10.304652 10.143018 40 H 8.135240 8.303358 7.946453 7.991505 8.076110 41 H 5.778183 6.116063 5.891757 5.864502 5.767053 42 H 4.308446 5.250515 5.277287 4.279117 2.972929 43 H 4.677029 5.874032 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093730 4.721149 3.028613 2.508382 1.400587 27 C 7.279499 5.973867 4.409862 3.779599 2.421906 28 C 7.451412 6.309434 5.209329 4.270313 2.794514 29 C 6.492425 5.521799 4.950464 3.765376 2.422025 30 C 5.132782 4.136958 3.768384 2.486257 1.400036 31 C 8.829591 7.727411 6.620466 5.705549 4.229764 32 H 6.297052 7.320484 9.048920 9.455290 10.881061 33 H 5.004244 6.457198 8.793364 8.604251 9.780499 34 H 2.955118 3.066141 4.302758 4.668315 5.993393 35 H 4.916750 5.316824 6.744173 6.290490 6.954504 36 H 1.085129 2.129936 4.480062 3.913376 4.952068 37 H 4.931858 3.482863 1.080094 2.211294 2.943432 38 H 6.288302 4.840438 2.737651 2.738089 2.162679 39 H 8.220287 6.865251 5.071068 4.653252 3.404501 40 H 6.953440 6.157567 5.889788 4.632796 3.404733 41 H 4.484252 3.744121 4.035080 2.678957 2.147580 42 H 2.758803 4.154203 6.486339 6.218800 7.371956 43 H 3.081956 4.118638 6.094771 6.157274 7.448108 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914068 13.229631 13.601005 12.716227 11.343625 33 H 11.051745 12.176314 12.170702 11.035463 9.787413 34 H 6.966133 8.225422 8.627682 7.874469 6.548910 35 H 8.135611 8.953941 8.743100 7.664073 6.696262 36 H 6.254268 7.324229 7.326302 6.256863 4.969276 37 H 2.922795 4.252808 5.282596 5.303602 4.304177 38 H 1.084274 2.131150 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407723 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612758 9.734914 9.782104 8.715245 7.447436 43 H 8.515112 9.743154 10.027370 9.145593 7.828181 31 32 33 34 35 31 C 0.000000 32 H 15.008764 0.000000 33 H 13.459441 4.166777 0.000000 34 H 10.014427 5.505078 6.080316 0.000000 35 H 9.845590 7.895458 7.002154 4.191046 0.000000 36 H 8.644355 6.866966 4.866070 3.964623 5.170735 37 H 6.622281 9.745366 9.771673 5.007317 7.547365 38 H 4.583021 11.782023 11.258119 6.909680 8.579294 39 H 2.675573 14.046862 13.148579 9.030518 9.907950 40 H 2.676266 13.178774 11.221762 8.456011 7.752456 41 H 4.596075 10.709159 8.915637 6.111900 5.939072 42 H 11.090735 5.195539 2.573252 4.784621 6.269203 43 H 11.391948 4.810917 3.530569 4.754609 7.325200 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591023 2.279971 0.000000 39 H 8.313198 4.706325 2.453947 0.000000 40 H 6.588431 6.321197 4.956458 4.302971 0.000000 41 H 4.192327 4.776083 4.296114 4.955310 2.475529 42 H 2.492069 7.491968 8.824270 10.689298 8.995032 43 H 3.226168 6.971169 8.516624 10.593753 9.603801 41 42 43 41 H 0.000000 42 H 6.655243 0.000000 43 H 7.230297 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257195 0.0643491 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7262613643 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6921176700 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000014 0.000011 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3448 2680. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3243 239. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001346 -0.000000294 -0.000000104 2 9 -0.000000159 -0.000001718 0.000000002 3 9 -0.000001007 0.000001176 0.000000002 4 8 0.000001202 0.000000739 -0.000000070 5 1 0.000001287 0.000000781 -0.000000088 6 7 0.000000249 0.000001969 0.000000208 7 7 0.000000682 0.000001460 -0.000000135 8 7 0.000000392 0.000001932 0.000000042 9 7 0.000000042 -0.000000101 -0.000000046 10 7 -0.000001198 -0.000001871 0.000000179 11 6 0.000000763 0.000001618 -0.000000101 12 6 -0.000000035 0.000002105 -0.000000128 13 6 0.000000192 0.000001731 0.000000148 14 6 0.000000258 0.000000687 -0.000000034 15 6 0.000000046 0.000000261 0.000000251 16 6 -0.000000043 -0.000000514 -0.000000054 17 6 -0.000000551 -0.000001090 -0.000000072 18 6 -0.000001012 -0.000000592 0.000000117 19 6 -0.000001767 -0.000000532 0.000000119 20 6 -0.000001305 0.000000616 0.000000086 21 6 0.000000097 0.000000635 -0.000000171 22 6 0.000000392 0.000000092 -0.000000011 23 6 0.000001259 -0.000000752 -0.000000100 24 6 0.000000412 -0.000000609 -0.000000048 25 6 0.000000154 -0.000000866 -0.000000049 26 6 0.000000571 -0.000001246 -0.000000028 27 6 0.000000277 -0.000001292 0.000000034 28 6 -0.000000582 -0.000001353 0.000000163 29 6 -0.000001073 -0.000001151 0.000000219 30 6 -0.000000647 -0.000000762 0.000000072 31 6 -0.000000699 -0.000001923 -0.000000420 32 1 0.000001136 0.000001446 -0.000000044 33 1 -0.000000641 0.000002332 0.000000124 34 1 0.000000643 -0.000000692 -0.000000075 35 1 -0.000001625 -0.000001465 0.000000162 36 1 -0.000000427 0.000000905 0.000000084 37 1 0.000001657 -0.000001058 -0.000000143 38 1 0.000001212 -0.000001288 -0.000000125 39 1 0.000000637 -0.000001765 -0.000000124 40 1 -0.000001600 -0.000001037 0.000000081 41 1 -0.000001005 -0.000000517 0.000000052 42 1 -0.000000290 0.000001941 0.000000048 43 1 0.000000761 0.000002063 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002332 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 0.000000380 RMS 0.000000078 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 50 DE= -3.05D-11 DEPred=-4.95D-11 R= 6.16D-01 Trust test= 6.16D-01 RLast= 9.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00134 0.00229 0.00425 0.00991 0.01081 Eigenvalues --- 0.01188 0.01445 0.01499 0.01599 0.01802 Eigenvalues --- 0.01884 0.01891 0.01972 0.02025 0.02096 Eigenvalues --- 0.02101 0.02149 0.02154 0.02160 0.02187 Eigenvalues --- 0.02200 0.02213 0.02224 0.02261 0.02357 Eigenvalues --- 0.02471 0.02503 0.02537 0.02570 0.02650 Eigenvalues --- 0.02884 0.03235 0.04649 0.04960 0.05337 Eigenvalues --- 0.05422 0.05850 0.06481 0.06612 0.06745 Eigenvalues --- 0.07603 0.08301 0.09116 0.10074 0.12146 Eigenvalues --- 0.13074 0.15268 0.15853 0.15960 0.15984 Eigenvalues --- 0.15988 0.16001 0.16007 0.16026 0.16153 Eigenvalues --- 0.16538 0.17654 0.18282 0.20179 0.20917 Eigenvalues --- 0.22007 0.22231 0.22869 0.22968 0.23869 Eigenvalues --- 0.23893 0.24286 0.24494 0.24606 0.24986 Eigenvalues --- 0.25005 0.25213 0.25671 0.25988 0.27976 Eigenvalues --- 0.28924 0.30155 0.30520 0.31134 0.32508 Eigenvalues --- 0.32796 0.33325 0.34330 0.34861 0.35023 Eigenvalues --- 0.35082 0.35154 0.35272 0.35371 0.35409 Eigenvalues --- 0.35448 0.35530 0.35639 0.35709 0.35787 Eigenvalues --- 0.35990 0.36089 0.36464 0.40418 0.40813 Eigenvalues --- 0.42142 0.42561 0.44319 0.45811 0.46401 Eigenvalues --- 0.46670 0.47876 0.48363 0.48867 0.49995 Eigenvalues --- 0.50544 0.51089 0.51870 0.52417 0.53402 Eigenvalues --- 0.55377 0.56653 0.56947 0.58099 0.60800 Eigenvalues --- 0.64407 0.67138 1.28586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-9.84894501D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54644 0.45356 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 -0.00000 0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 -0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 0.00000 2.59916 R7 2.56054 0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 -0.00000 0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 -0.00000 0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 0.00000 -0.00000 2.45974 R14 2.60223 0.00000 -0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 0.00000 -0.00000 2.86827 R19 2.05248 0.00000 0.00000 -0.00000 0.00000 2.05248 R20 2.06517 0.00000 0.00000 -0.00000 0.00000 2.06517 R21 2.97854 0.00000 -0.00000 0.00000 -0.00000 2.97854 R22 2.77334 -0.00000 0.00000 -0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 -0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 -0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 0.00000 -0.00000 2.99717 R26 2.54527 0.00000 -0.00000 0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 -0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 0.00000 -0.00000 2.52912 R32 2.79168 0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 -0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 -0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 -0.00000 0.00000 0.00000 2.64568 R39 2.61820 0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 0.00000 0.00000 -0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 -0.00000 0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 -0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 -0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 0.00000 0.00000 -0.00000 0.00000 2.09533 A7 2.27728 0.00000 -0.00000 0.00000 -0.00000 2.27728 A8 1.94944 -0.00000 0.00000 -0.00000 0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 0.00000 -0.00000 2.00039 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 -0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92440 0.00000 0.00000 0.00000 0.00000 1.92440 A16 1.89002 -0.00000 -0.00000 0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 -0.00000 0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 0.00000 -0.00000 0.00000 2.00475 A23 2.00804 0.00000 -0.00000 0.00000 0.00000 2.00804 A24 2.11435 0.00000 0.00000 -0.00000 0.00000 2.11435 A25 2.11269 0.00000 -0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 -0.00000 0.00000 2.02454 A27 2.16552 0.00000 -0.00000 0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 0.00000 -0.00000 1.95272 A29 2.07615 -0.00000 -0.00000 -0.00000 -0.00000 2.07615 A30 2.09336 0.00000 0.00000 -0.00000 0.00000 2.09336 A31 2.09809 0.00000 0.00000 -0.00000 0.00000 2.09809 A32 2.08312 -0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 -0.00000 0.00000 2.11886 A41 2.05895 0.00000 0.00000 -0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 -0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12945 -0.00000 0.00000 -0.00000 0.00000 2.12945 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94661 -0.00000 0.00000 -0.00000 -0.00000 1.94661 A49 1.99233 0.00000 -0.00000 0.00000 -0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 -0.00000 0.00000 2.09550 A52 1.93177 0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 0.00000 -0.00000 0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 0.00000 -0.00000 1.99704 A56 2.07819 0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20791 -0.00000 0.00000 -0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 -0.00000 0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07706 -0.00000 -0.00000 -0.00000 -0.00000 2.07706 A61 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 -0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 0.00000 -0.00000 0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 -0.00000 0.00000 0.00000 2.09549 A67 2.09703 0.00000 -0.00000 0.00000 0.00000 2.09703 A68 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 0.00000 0.00000 -0.00000 0.00000 2.08846 A71 2.09532 0.00000 -0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 -0.00000 0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 0.00000 0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 0.00000 -0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 -0.00000 -0.00000 3.12291 D5 -0.84934 -0.00000 -0.00001 0.00000 -0.00001 -0.84935 D6 1.68032 0.00000 -0.00001 0.00000 -0.00001 1.68031 D7 2.90251 0.00000 -0.00001 0.00000 -0.00001 2.90250 D8 -0.00796 -0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 -0.00000 0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 -0.00000 0.00000 -0.00000 -0.00074 D13 3.11802 0.00000 0.00000 -0.00000 0.00000 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 -0.00000 0.00000 -0.00421 D17 3.13527 0.00000 -0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 -0.00000 0.00000 -0.00000 -3.11982 D19 0.01966 0.00000 -0.00001 0.00000 -0.00000 0.01966 D20 -0.84166 0.00000 0.00001 0.00000 0.00001 -0.84164 D21 -2.99531 0.00000 0.00001 0.00000 0.00001 -2.99530 D22 1.21493 0.00000 0.00001 0.00000 0.00001 1.21494 D23 2.27162 0.00000 0.00002 0.00000 0.00002 2.27164 D24 0.11797 0.00000 0.00002 0.00000 0.00002 0.11799 D25 -1.95497 0.00000 0.00002 0.00000 0.00002 -1.95496 D26 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 -0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17678 0.00000 0.00000 -0.00000 0.00000 1.17678 D31 -1.31006 0.00000 0.00000 0.00000 0.00000 -1.31006 D32 -2.61582 -0.00000 0.00000 0.00000 0.00000 -2.61582 D33 -2.99542 0.00000 0.00000 -0.00000 0.00000 -2.99542 D34 0.80093 0.00000 -0.00000 0.00000 0.00000 0.80093 D35 -0.50483 0.00000 -0.00000 0.00000 0.00000 -0.50483 D36 -0.89807 0.00000 0.00000 -0.00000 0.00000 -0.89807 D37 2.89829 0.00000 -0.00000 0.00000 0.00000 2.89829 D38 1.59253 -0.00000 -0.00000 0.00000 0.00000 1.59253 D39 -0.03306 0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44363 0.00000 0.00000 0.00000 0.00000 2.44363 D42 -0.10715 0.00000 0.00000 -0.00000 0.00000 -0.10715 D43 0.08073 0.00000 -0.00000 0.00000 -0.00000 0.08073 D44 2.67714 0.00000 -0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 0.00000 -0.00000 0.00000 -2.39860 D46 0.19780 0.00000 0.00000 -0.00000 0.00000 0.19781 D47 -2.87881 -0.00000 -0.00000 0.00000 -0.00000 -2.87881 D48 0.27919 -0.00000 -0.00000 0.00000 -0.00000 0.27919 D49 -0.25761 -0.00000 -0.00000 0.00000 -0.00000 -0.25761 D50 2.90040 -0.00000 -0.00000 0.00000 -0.00000 2.90039 D51 2.30480 -0.00000 -0.00001 0.00000 -0.00000 2.30479 D52 -0.82039 -0.00000 -0.00000 0.00000 -0.00000 -0.82039 D53 0.02714 -0.00000 0.00001 -0.00000 0.00001 0.02714 D54 3.06912 -0.00000 0.00000 -0.00000 0.00000 3.06913 D55 -2.54456 0.00000 0.00001 -0.00000 0.00001 -2.54456 D56 0.49742 0.00000 0.00000 -0.00000 0.00000 0.49743 D57 1.18262 0.00000 0.00001 -0.00000 0.00001 1.18262 D58 -2.05858 0.00000 0.00001 -0.00000 0.00000 -2.05858 D59 -0.23421 -0.00000 0.00000 -0.00000 0.00000 -0.23420 D60 -2.57214 -0.00000 0.00000 0.00000 0.00000 -2.57214 D61 2.28111 -0.00000 0.00000 -0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 0.00000 0.00000 -0.05683 D63 3.12940 0.00000 0.00000 -0.00000 0.00000 3.12940 D64 -0.20668 -0.00000 0.00000 -0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 -0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 0.00000 0.00000 -0.00000 0.00000 -2.84724 D68 0.46482 0.00000 0.00000 -0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 -0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 -0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 0.00000 -0.00000 2.70798 D73 2.79024 -0.00000 -0.00000 0.00000 -0.00000 2.79024 D74 -0.24872 -0.00000 -0.00000 -0.00000 -0.00000 -0.24872 D75 -0.05474 0.00000 0.00000 -0.00000 0.00000 -0.05474 D76 3.07018 0.00000 0.00000 -0.00000 0.00000 3.07019 D77 1.28107 0.00000 0.00000 -0.00000 0.00000 1.28107 D78 -1.87720 0.00000 0.00000 -0.00000 0.00000 -1.87719 D79 -2.67218 0.00000 0.00000 -0.00000 0.00000 -2.67218 D80 0.45274 0.00000 0.00000 -0.00000 0.00000 0.45275 D81 0.00751 -0.00000 -0.00000 0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 -0.00000 0.00000 -0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 0.00000 -0.00000 -3.12191 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95250 0.00000 0.00000 -0.00000 -0.00000 -2.95250 D86 0.18967 0.00000 0.00000 -0.00000 -0.00000 0.18967 D87 0.19964 0.00000 0.00000 -0.00000 -0.00000 0.19964 D88 -2.94138 0.00000 0.00000 -0.00000 -0.00000 -2.94138 D89 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13206 D90 0.02180 0.00000 0.00000 -0.00000 0.00000 0.02180 D91 0.00896 0.00000 -0.00000 0.00000 0.00000 0.00896 D92 -3.12036 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13405 -0.00000 -0.00000 0.00000 -0.00000 3.13405 D94 -0.00636 -0.00000 -0.00000 0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00482 0.00000 0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 D102 -3.13976 -0.00000 -0.00000 0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00438 -0.00000 -0.00000 0.00000 -0.00000 -0.00438 D105 0.00335 0.00000 -0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 -0.00000 0.00000 -0.00000 0.00149 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 0.000007 0.000004 NO Predicted change in Energy=-1.891016D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721859 5.243740 7.310640 2 9 0 -1.084180 8.017508 3.886687 3 9 0 3.938004 9.708395 4.055842 4 8 0 3.114085 5.633785 4.849447 5 1 0 3.284103 5.418557 3.910698 6 7 0 5.213037 7.482192 0.928319 7 7 0 4.354707 6.046548 2.436304 8 7 0 4.959635 7.083850 3.063264 9 7 0 2.065445 7.505610 8.473203 10 7 0 -0.534458 9.408743 15.376953 11 6 0 4.530739 6.334530 1.159202 12 6 0 5.460324 7.926950 2.149602 13 6 0 4.959981 7.156819 4.514373 14 6 0 3.561069 6.918528 5.052940 15 6 0 2.448762 8.030807 4.953235 16 6 0 1.090572 7.559655 4.614045 17 6 0 0.150195 8.435737 4.211168 18 6 0 0.392219 9.854545 4.357373 19 6 0 1.681731 10.263497 4.334164 20 6 0 2.691185 9.395236 4.469498 21 6 0 3.116231 7.540160 6.305738 22 6 0 2.335012 6.873579 7.367700 23 6 0 1.062642 5.467359 8.877217 24 6 0 1.343741 6.721193 9.345028 25 6 0 0.941892 7.282060 10.649755 26 6 0 0.408255 6.470589 11.658908 27 6 0 0.024782 7.012430 12.875027 28 6 0 0.177348 8.385452 13.100735 29 6 0 0.715998 9.205969 12.103629 30 6 0 1.093871 8.652894 10.890204 31 6 0 -0.216237 8.951389 14.359604 32 1 0 4.154008 5.693323 0.375725 33 1 0 5.983991 8.833238 2.413893 34 1 0 0.855405 6.507591 4.707242 35 1 0 -0.445327 10.491076 4.637869 36 1 0 3.761076 8.313007 6.711184 37 1 0 0.503710 4.675689 9.354141 38 1 0 0.298475 5.402885 11.505263 39 1 0 -0.386111 6.376940 13.651053 40 1 0 0.834800 10.268848 12.280657 41 1 0 1.511400 9.282095 10.113452 42 1 0 5.357499 8.124321 4.806919 43 1 0 5.603524 6.368676 4.913099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224089 0.000000 3 F 5.952995 5.301890 0.000000 4 O 2.854452 4.922853 4.232151 0.000000 5 H 3.745767 5.083013 4.341816 0.977998 0.000000 6 N 7.611374 6.978069 4.045131 4.816374 4.107793 7 N 5.597816 5.964041 4.025626 2.744591 1.927279 8 N 5.648841 6.170693 2.986164 2.949440 2.509732 9 N 2.566254 5.587335 5.279376 4.211292 5.163077 10 N 9.354337 11.587232 12.176217 11.763951 12.727057 11 C 6.849805 6.465208 4.486070 4.014457 3.156555 12 C 6.914626 6.771721 3.020721 4.248837 3.758914 13 C 4.686621 6.137317 2.786615 2.416452 2.488885 14 C 3.359289 4.913883 2.986576 1.375417 1.905608 15 C 3.722027 3.690445 2.416083 2.489808 2.934029 16 C 3.610209 2.338424 3.610615 2.803390 3.144928 17 C 4.718655 1.343088 3.998910 4.128315 4.360624 18 C 5.634647 2.403332 3.561582 5.046336 5.314179 19 C 5.836008 3.590957 2.340164 4.873540 5.120583 20 C 5.123144 4.060934 1.350458 3.804172 4.059285 21 C 2.868388 4.870639 3.230879 2.398969 3.203997 22 C 1.742294 5.011677 4.644800 2.913013 3.868944 23 C 1.714274 6.001458 7.035605 4.523168 5.440917 24 C 2.542552 6.112996 6.605229 4.952455 5.915556 25 C 3.989083 7.098235 7.638289 6.409274 7.373837 26 C 4.705119 8.063978 8.986051 7.374992 8.331388 27 C 6.080357 9.112093 10.017961 8.709442 9.670719 28 C 6.766171 9.307283 9.884472 9.180405 10.144514 29 C 6.299505 8.495365 8.683353 8.434126 9.384230 30 C 4.982969 7.361852 7.477411 7.048902 7.998222 31 C 8.196997 10.550235 11.135452 10.608517 11.572075 32 H 7.362780 6.720663 5.450754 4.593384 3.650790 33 H 7.418113 7.265919 2.765495 4.940121 4.603246 34 H 3.020885 2.591361 4.491311 2.425983 2.778318 35 H 6.274945 2.662883 4.490538 6.025567 6.337813 36 H 3.733384 5.616192 3.004871 3.326093 4.055622 37 H 2.445907 6.601682 8.074309 5.293795 6.157394 38 H 4.432404 8.172557 9.342240 7.230550 8.160369 39 H 6.777058 9.925805 11.039231 9.501153 10.452917 40 H 7.123177 8.899986 8.808607 9.049963 9.979009 41 H 4.920199 6.863587 6.539478 6.602160 7.519546 42 H 5.271077 6.507955 2.255742 3.352237 3.524677 43 H 4.699044 6.964019 3.829174 2.596426 2.699491 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175154 6.619194 6.149931 0.000000 10 N 15.668705 14.236175 13.682731 7.618608 0.000000 11 C 1.354978 1.320950 2.090666 7.806645 15.402969 12 C 1.323061 2.200113 1.340256 7.189622 14.597806 13 C 3.609666 2.432577 1.452942 4.916536 12.379647 14 C 4.478751 2.870017 2.437648 3.778856 11.382432 15 C 4.913466 3.728921 3.282255 3.579516 10.929419 16 C 5.530398 4.205547 4.195350 3.980753 11.040835 17 C 6.108905 5.151339 5.126012 4.764269 11.228991 18 C 6.373912 5.821740 5.496613 5.025658 11.067457 19 C 5.639642 5.341286 4.740253 4.988469 11.295366 20 C 4.749677 4.256160 3.530704 4.471229 11.374424 21 C 5.772052 4.328651 3.757658 2.408993 9.955204 22 C 7.079483 5.392757 5.045893 1.301639 8.877445 23 C 9.190773 7.256619 7.183429 2.307229 7.767354 24 C 9.294706 7.566474 7.257187 1.377042 6.865470 25 C 10.620219 8.979676 8.586989 2.459619 5.389693 26 C 11.800627 10.040454 9.745576 3.737147 4.831699 27 C 13.033131 11.342316 10.983104 4.876842 3.509230 28 C 13.203854 11.689777 11.194430 5.074750 2.595180 29 C 12.168908 10.801820 10.209801 4.229920 3.509901 30 C 10.843303 9.428389 8.869443 2.846421 4.832565 31 C 14.561421 13.095676 12.565216 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556613 16.150012 33 H 2.150959 3.228113 2.128696 7.337086 14.521099 34 H 5.849706 4.197003 4.458637 4.079546 11.144108 35 H 7.404811 6.902248 6.580439 5.470537 10.793856 36 H 6.019965 4.874817 4.031711 2.575221 9.733848 37 H 10.052298 8.035291 8.076487 3.350153 7.730062 38 H 11.846863 9.955568 9.788738 4.091091 5.632997 39 H 13.944174 12.180111 11.881835 5.839020 3.491786 40 H 12.482387 11.275143 10.588617 4.862785 3.493093 41 H 10.065210 8.802941 8.150323 2.480582 5.648541 42 H 3.934048 3.307952 2.069108 4.966091 12.169245 43 H 4.155824 2.792459 2.085176 5.146354 12.506362 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481032 2.536846 0.000000 14 C 4.054937 3.612957 1.517824 0.000000 15 C 4.648298 4.115902 2.694934 1.576176 0.000000 16 C 5.027089 5.030220 3.891598 2.589793 1.477063 17 C 5.737485 5.718950 4.986141 3.826823 2.449091 18 C 6.304455 5.854533 5.307242 4.375571 2.812551 19 C 5.799484 4.950710 4.520049 3.903507 2.440593 20 C 4.869286 3.899477 3.187469 2.689087 1.467801 21 C 5.471856 4.787259 2.599106 1.467586 1.586036 22 C 6.607363 6.172983 3.887437 2.619800 2.679880 23 C 8.505730 8.405356 6.089165 4.793029 4.887763 24 C 8.792850 8.377008 6.049974 4.835028 4.714234 25 C 10.190595 9.648042 7.335096 6.190039 5.939833 26 C 11.280834 10.866062 8.499029 7.333464 7.180807 27 C 12.570750 12.058864 9.709664 8.584823 8.346709 28 C 12.874724 12.167472 9.904985 8.852595 8.465627 29 C 11.940599 11.100774 8.933488 7.939712 7.450611 30 C 10.577300 9.797501 7.605016 6.570292 6.121300 31 C 14.269981 13.503962 11.266867 10.247661 9.819851 32 H 1.080236 3.137226 4.463163 4.871247 5.415283 33 H 3.151148 1.079554 2.875934 4.062171 4.426059 34 H 5.111420 5.455399 4.160076 2.758441 2.217991 35 H 7.357936 6.902385 6.352154 5.383920 3.811579 36 H 5.944011 4.883085 2.756832 2.175856 2.211829 37 H 9.280395 9.329743 7.031196 5.733943 5.865834 38 H 11.216996 10.979252 8.583616 7.387433 7.379619 39 H 13.424736 12.994872 10.614510 9.476344 9.296441 40 H 12.362264 11.380608 9.328290 8.420040 7.829739 41 H 9.898644 8.991849 6.910803 5.949486 5.391865 42 H 4.146411 2.666620 1.086123 2.177527 2.913916 43 H 3.904328 3.175790 1.092841 2.119792 3.566064 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781828 2.387768 1.353004 0.000000 20 C 2.439716 2.728370 2.347079 1.338353 0.000000 21 C 2.639223 3.739874 4.070963 3.655333 2.644569 22 C 3.098701 4.144570 4.660758 4.595722 3.858133 23 C 4.749012 5.604984 6.334497 6.635175 6.124407 24 C 4.811373 5.542629 5.966573 6.145804 5.721617 25 C 6.043919 6.588866 6.820109 7.023034 6.761738 26 C 7.161125 7.706960 8.047598 8.346243 8.090299 27 C 8.347406 8.780888 8.986827 9.287694 9.134571 28 C 8.575536 8.889751 8.868527 9.090819 9.046396 29 C 7.677534 7.950116 7.780101 7.900354 7.887784 30 C 6.370663 6.748867 6.679383 6.776524 6.657923 31 C 9.930790 10.168133 10.061339 10.287534 10.318154 32 H 5.552584 6.185627 6.878978 6.532066 5.709903 33 H 5.514366 6.117302 6.007336 4.923670 3.922235 34 H 1.082048 2.112146 3.396918 3.863785 3.430030 35 H 3.309499 2.182003 1.088730 2.160649 3.326698 36 H 3.478092 4.393587 4.389301 3.711915 2.709436 37 H 5.579442 6.380682 7.197268 7.603387 7.135748 38 H 7.264155 7.900886 8.421306 8.772890 8.435989 39 H 9.232926 9.676657 9.953493 10.304645 10.143018 40 H 8.135237 8.303351 7.946443 7.991500 8.076110 41 H 5.778181 6.116058 5.891749 5.864498 5.767054 42 H 4.308447 5.250516 5.277288 4.279117 2.972930 43 H 4.677029 5.874033 6.294269 5.557451 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889247 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093730 4.721150 3.028613 2.508382 1.400587 27 C 7.279500 5.973867 4.409862 3.779599 2.421906 28 C 7.451412 6.309434 5.209329 4.270313 2.794513 29 C 6.492425 5.521799 4.950465 3.765376 2.422025 30 C 5.132781 4.136958 3.768385 2.486257 1.400036 31 C 8.829591 7.727411 6.620465 5.705549 4.229764 32 H 6.297050 7.320483 9.048921 9.455290 10.881060 33 H 5.004254 6.457207 8.793371 8.604260 9.780508 34 H 2.955118 3.066141 4.302758 4.668314 5.993391 35 H 4.916745 5.316817 6.744166 6.290480 6.954490 36 H 1.085129 2.129936 4.480062 3.913376 4.952069 37 H 4.931858 3.482863 1.080094 2.211294 2.943432 38 H 6.288303 4.840438 2.737651 2.738089 2.162679 39 H 8.220288 6.865251 5.071068 4.653252 3.404501 40 H 6.953440 6.157566 5.889788 4.632796 3.404733 41 H 4.484252 3.744121 4.035080 2.678957 2.147580 42 H 2.758802 4.154202 6.486338 6.218799 7.371956 43 H 3.081955 4.118637 6.094770 6.157273 7.448108 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914068 13.229630 13.601002 12.716223 11.343622 33 H 11.051753 12.176323 12.170711 11.035473 9.787423 34 H 6.966130 8.225419 8.627679 7.874467 6.548909 35 H 8.135595 8.953924 8.743082 7.664056 6.696248 36 H 6.254269 7.324230 7.326303 6.256863 4.969276 37 H 2.922795 4.252808 5.282596 5.303602 4.304177 38 H 1.084274 2.131150 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612758 9.734914 9.782104 8.715244 7.447434 43 H 8.515113 9.743156 10.027371 9.145593 7.828181 31 32 33 34 35 31 C 0.000000 32 H 15.008761 0.000000 33 H 13.459450 4.166777 0.000000 34 H 10.014423 5.505075 6.080335 0.000000 35 H 9.845571 7.895453 7.002187 4.191046 0.000000 36 H 8.644355 6.866964 4.866077 3.964623 5.170729 37 H 6.622280 9.745368 9.771681 5.007317 7.547358 38 H 4.583020 11.782024 11.258127 6.909677 8.579279 39 H 2.675573 14.046862 13.148588 9.030514 9.907932 40 H 2.676266 13.178770 11.221772 8.456009 7.752440 41 H 4.596075 10.709155 8.915647 6.111899 5.939060 42 H 11.090734 5.195539 2.573252 4.784622 6.269202 43 H 11.391949 4.810921 3.530560 4.754609 7.325199 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591024 2.279970 0.000000 39 H 8.313200 4.706324 2.453947 0.000000 40 H 6.588431 6.321198 4.956458 4.302970 0.000000 41 H 4.192327 4.776084 4.296114 4.955310 2.475529 42 H 2.492067 7.491967 8.824271 10.689299 8.995030 43 H 3.226167 6.971167 8.516626 10.593755 9.603801 41 42 43 41 H 0.000000 42 H 6.655240 0.000000 43 H 7.230296 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257196 0.0643492 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7263185468 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6921748520 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3405. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2024 750. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2150. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3228 3102. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001296 -0.000000291 -0.000000142 2 9 -0.000000250 -0.000001747 -0.000000033 3 9 -0.000001263 0.000001176 0.000000153 4 8 0.000001193 0.000000697 -0.000000104 5 1 0.000001287 0.000000782 -0.000000040 6 7 0.000000040 0.000002106 -0.000000064 7 7 0.000001158 0.000001492 -0.000000095 8 7 0.000000277 0.000001791 0.000000058 9 7 0.000000069 -0.000000143 -0.000000021 10 7 -0.000001126 -0.000001932 0.000000057 11 6 0.000000748 0.000001491 0.000000035 12 6 -0.000000198 0.000002094 0.000000152 13 6 0.000000313 0.000001773 -0.000000063 14 6 0.000000270 0.000000636 -0.000000057 15 6 -0.000000296 0.000000431 0.000000022 16 6 0.000000031 -0.000000449 0.000000016 17 6 -0.000000345 -0.000001160 0.000000040 18 6 -0.000001386 -0.000000953 0.000000054 19 6 -0.000001465 0.000000017 0.000000044 20 6 -0.000000886 0.000000220 0.000000170 21 6 0.000000108 0.000000626 -0.000000051 22 6 0.000000390 0.000000080 0.000000043 23 6 0.000001251 -0.000000728 -0.000000142 24 6 0.000000440 -0.000000547 -0.000000049 25 6 0.000000134 -0.000000853 -0.000000025 26 6 0.000000586 -0.000001233 -0.000000115 27 6 0.000000254 -0.000001504 -0.000000023 28 6 -0.000000516 -0.000001437 -0.000000010 29 6 -0.000000964 -0.000001029 0.000000052 30 6 -0.000000638 -0.000000841 0.000000025 31 6 -0.000000888 -0.000001688 0.000000104 32 1 0.000001184 0.000001419 -0.000000081 33 1 -0.000000687 0.000002453 0.000000120 34 1 0.000000656 -0.000000613 -0.000000071 35 1 -0.000001647 -0.000001389 0.000000094 36 1 -0.000000417 0.000000912 0.000000076 37 1 0.000001644 -0.000001062 -0.000000151 38 1 0.000001192 -0.000001270 -0.000000120 39 1 0.000000614 -0.000001769 -0.000000085 40 1 -0.000001584 -0.000001016 0.000000115 41 1 -0.000001004 -0.000000523 0.000000064 42 1 -0.000000317 0.000001909 0.000000059 43 1 0.000000743 0.000002072 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002453 RMS 0.000000901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000060 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 51 DE= 1.59D-11 DEPred=-1.89D-11 R=-8.42D-01 Trust test=-8.42D-01 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00136 0.00196 0.00338 0.01028 0.01089 Eigenvalues --- 0.01230 0.01427 0.01500 0.01596 0.01800 Eigenvalues --- 0.01878 0.01888 0.01957 0.02037 0.02093 Eigenvalues --- 0.02100 0.02150 0.02158 0.02172 0.02189 Eigenvalues --- 0.02201 0.02212 0.02224 0.02261 0.02366 Eigenvalues --- 0.02470 0.02490 0.02542 0.02564 0.02663 Eigenvalues --- 0.02847 0.03233 0.04892 0.04991 0.05346 Eigenvalues --- 0.05426 0.05882 0.06486 0.06622 0.06893 Eigenvalues --- 0.07841 0.08284 0.09119 0.10131 0.12258 Eigenvalues --- 0.12899 0.15162 0.15836 0.15961 0.15986 Eigenvalues --- 0.15992 0.16001 0.16006 0.16012 0.16153 Eigenvalues --- 0.16609 0.17710 0.18243 0.20144 0.20924 Eigenvalues --- 0.22005 0.22425 0.22808 0.22960 0.23840 Eigenvalues --- 0.23877 0.24326 0.24527 0.24585 0.24974 Eigenvalues --- 0.25004 0.25232 0.25555 0.25993 0.27926 Eigenvalues --- 0.29132 0.30143 0.30482 0.31285 0.32386 Eigenvalues --- 0.32721 0.33310 0.34380 0.34867 0.35021 Eigenvalues --- 0.35125 0.35162 0.35277 0.35376 0.35405 Eigenvalues --- 0.35441 0.35518 0.35586 0.35708 0.35777 Eigenvalues --- 0.35986 0.36093 0.36394 0.40218 0.41129 Eigenvalues --- 0.42099 0.42560 0.43794 0.45818 0.46541 Eigenvalues --- 0.46681 0.47894 0.48340 0.48920 0.49845 Eigenvalues --- 0.50684 0.51059 0.51849 0.52526 0.53375 Eigenvalues --- 0.55443 0.56598 0.56927 0.58125 0.60843 Eigenvalues --- 0.64400 0.67121 1.28500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-7.59855709D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54441 0.45559 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 -0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 -0.00000 0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 0.00000 0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 0.00000 -0.00000 2.05248 R20 2.06517 0.00000 -0.00000 0.00000 0.00000 2.06517 R21 2.97854 -0.00000 0.00000 -0.00000 -0.00000 2.97854 R22 2.77334 -0.00000 -0.00000 0.00000 0.00000 2.77334 R23 2.79124 -0.00000 -0.00000 0.00000 0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 0.00000 0.00000 2.77374 R25 2.99717 0.00000 0.00000 -0.00000 0.00000 2.99717 R26 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 -0.00000 0.00000 0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 0.00000 2.05060 R34 2.58413 0.00000 -0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 -0.00000 0.00000 0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 0.00000 0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 -0.00000 0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 0.00000 0.00000 -0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 -0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 0.00000 -0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 0.00000 -0.00000 1.79420 A4 1.79365 0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 -0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 0.00000 -0.00000 0.00000 -0.00000 2.09533 A7 2.27728 0.00000 0.00000 -0.00000 0.00000 2.27728 A8 1.94944 0.00000 -0.00000 0.00000 0.00000 1.94944 A9 2.00039 -0.00000 0.00000 -0.00000 0.00000 2.00039 A10 2.15890 0.00000 -0.00000 0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92440 -0.00000 -0.00000 0.00000 -0.00000 1.92440 A16 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 0.00000 0.00000 2.11435 A25 2.11269 -0.00000 0.00000 -0.00000 0.00000 2.11269 A26 2.02454 0.00000 -0.00000 0.00000 0.00000 2.02454 A27 2.16552 -0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 0.00000 0.00000 -0.00000 -0.00000 1.95272 A29 2.07615 0.00000 0.00000 0.00000 0.00000 2.07615 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09809 0.00000 -0.00000 0.00000 0.00000 2.09809 A32 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 -0.00000 0.00000 0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 0.00000 0.00000 2.16626 A40 2.11886 -0.00000 -0.00000 0.00000 0.00000 2.11886 A41 2.05895 0.00000 -0.00000 0.00000 0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 0.00000 0.00000 2.11175 A43 2.10810 0.00000 0.00000 -0.00000 -0.00000 2.10809 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 0.00000 -0.00000 0.00000 0.00000 2.12945 A47 1.92664 -0.00000 -0.00000 0.00000 -0.00000 1.92664 A48 1.94661 -0.00000 0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 0.00000 0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 0.00000 0.00000 2.24898 A55 1.99704 -0.00000 0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 -0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 -0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07706 -0.00000 0.00000 -0.00000 -0.00000 2.07706 A61 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 -0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 0.00000 -0.00000 0.00000 0.00000 2.08860 A65 2.09908 0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 0.00000 0.00000 2.09549 A67 2.09703 -0.00000 -0.00000 -0.00000 -0.00000 2.09703 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 -0.00000 0.00000 0.00000 2.09532 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 -0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84935 0.00000 0.00000 -0.00000 0.00000 -0.84935 D6 1.68031 -0.00000 0.00000 -0.00000 0.00000 1.68031 D7 2.90250 0.00000 0.00000 -0.00000 0.00000 2.90250 D8 -0.00796 0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 -0.00000 0.00000 -0.00074 D13 3.11802 0.00000 -0.00000 0.00000 -0.00000 3.11802 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 0.00000 -0.00000 -3.13690 D16 -0.00421 0.00000 -0.00000 0.00000 0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 0.00000 0.00000 3.13527 D18 -3.11982 0.00000 0.00000 -0.00000 0.00000 -3.11982 D19 0.01966 -0.00000 0.00000 -0.00000 0.00000 0.01966 D20 -0.84164 -0.00000 -0.00001 0.00000 -0.00000 -0.84165 D21 -2.99530 -0.00000 -0.00001 0.00000 -0.00000 -2.99530 D22 1.21494 -0.00000 -0.00001 0.00000 -0.00000 1.21494 D23 2.27164 -0.00000 -0.00001 0.00000 -0.00000 2.27164 D24 0.11799 -0.00000 -0.00001 0.00000 -0.00000 0.11798 D25 -1.95496 -0.00000 -0.00001 0.00000 -0.00000 -1.95496 D26 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 -0.00000 0.00000 -0.00000 1.17678 D31 -1.31006 -0.00000 -0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61582 0.00000 -0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 -0.00000 -0.00000 0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 -0.00000 -0.00000 -0.00000 0.80093 D35 -0.50483 0.00000 -0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89807 -0.00000 -0.00000 0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 -0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 0.00000 -0.00000 -0.00000 -0.00000 1.59253 D39 -0.03306 -0.00000 -0.00000 -0.00000 -0.00000 -0.03306 D40 -2.58384 -0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44363 0.00000 -0.00000 -0.00000 -0.00000 2.44363 D42 -0.10715 0.00000 -0.00000 -0.00000 -0.00000 -0.10715 D43 0.08073 -0.00000 0.00000 0.00000 0.00000 0.08073 D44 2.67714 -0.00000 0.00000 -0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 -0.00000 0.00000 0.00000 -2.39860 D46 0.19781 -0.00000 -0.00000 0.00000 0.00000 0.19781 D47 -2.87881 0.00000 0.00000 -0.00000 -0.00000 -2.87881 D48 0.27919 0.00000 0.00000 -0.00000 -0.00000 0.27919 D49 -0.25761 0.00000 0.00000 -0.00000 -0.00000 -0.25761 D50 2.90039 -0.00000 0.00000 -0.00000 -0.00000 2.90039 D51 2.30479 0.00000 0.00000 -0.00000 -0.00000 2.30479 D52 -0.82039 0.00000 0.00000 -0.00001 -0.00000 -0.82039 D53 0.02714 -0.00000 -0.00000 0.00001 0.00000 0.02715 D54 3.06913 -0.00000 -0.00000 0.00000 0.00000 3.06913 D55 -2.54456 -0.00000 -0.00000 0.00001 0.00000 -2.54455 D56 0.49743 -0.00000 -0.00000 0.00000 0.00000 0.49743 D57 1.18262 -0.00000 -0.00000 0.00001 0.00000 1.18263 D58 -2.05858 -0.00000 -0.00000 0.00000 0.00000 -2.05858 D59 -0.23420 -0.00000 -0.00000 0.00000 0.00000 -0.23420 D60 -2.57214 -0.00000 -0.00000 0.00000 -0.00000 -2.57214 D61 2.28111 -0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 -0.00000 -0.00000 -0.05683 D63 3.12940 -0.00000 -0.00000 0.00000 0.00000 3.12940 D64 -0.20668 -0.00000 -0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 0.00000 0.00000 -2.84724 D68 0.46482 0.00000 -0.00000 0.00000 0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 0.00000 0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 0.00000 0.00000 -0.00000 -0.00000 2.70798 D73 2.79024 -0.00000 0.00000 -0.00000 -0.00000 2.79023 D74 -0.24872 0.00000 0.00000 -0.00000 -0.00000 -0.24872 D75 -0.05474 -0.00000 -0.00000 -0.00001 -0.00001 -0.05475 D76 3.07019 -0.00000 -0.00000 -0.00001 -0.00001 3.07017 D77 1.28107 -0.00000 -0.00000 -0.00001 -0.00001 1.28106 D78 -1.87719 -0.00000 -0.00000 -0.00001 -0.00001 -1.87721 D79 -2.67218 -0.00000 -0.00000 -0.00001 -0.00001 -2.67219 D80 0.45275 -0.00000 -0.00000 -0.00001 -0.00001 0.45274 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00956 D85 -2.95250 -0.00000 0.00000 -0.00001 -0.00001 -2.95251 D86 0.18967 -0.00000 0.00000 -0.00001 -0.00001 0.18966 D87 0.19964 -0.00000 0.00000 -0.00001 -0.00001 0.19963 D88 -2.94138 -0.00000 0.00000 -0.00001 -0.00001 -2.94139 D89 -3.13206 -0.00000 -0.00000 -0.00000 -0.00000 -3.13206 D90 0.02180 -0.00000 -0.00000 -0.00000 -0.00000 0.02180 D91 0.00896 -0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 0.00000 -0.00000 -0.00000 -3.12037 D93 3.13405 0.00000 0.00000 0.00000 0.00000 3.13405 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 -0.00000 0.00000 0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 0.00000 0.00000 -0.01066 D101 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 -0.00000 0.00000 0.00000 3.13398 D104 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D105 0.00335 -0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 0.00000 -0.00000 -0.00000 0.00149 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 0.000014 0.000004 NO Predicted change in Energy=-1.076592D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721843 5.243747 7.310634 2 9 0 -1.084182 8.017496 3.886668 3 9 0 3.937995 9.708398 4.055838 4 8 0 3.114087 5.633787 4.849450 5 1 0 3.284109 5.418556 3.910702 6 7 0 5.213046 7.482190 0.928325 7 7 0 4.354720 6.046544 2.436311 8 7 0 4.959640 7.083853 3.063270 9 7 0 2.065440 7.505612 8.473202 10 7 0 -0.534434 9.408737 15.376966 11 6 0 4.530755 6.334524 1.159209 12 6 0 5.460325 7.926953 2.149606 13 6 0 4.959979 7.156827 4.514379 14 6 0 3.561067 6.918533 5.052941 15 6 0 2.448757 8.030807 4.953230 16 6 0 1.090569 7.559650 4.614034 17 6 0 0.150190 8.435730 4.211154 18 6 0 0.392210 9.854538 4.357361 19 6 0 1.681720 10.263494 4.334156 20 6 0 2.691176 9.395237 4.469493 21 6 0 3.116222 7.540165 6.305736 22 6 0 2.335002 6.873584 7.367698 23 6 0 1.062629 5.467365 8.877213 24 6 0 1.343735 6.721196 9.345026 25 6 0 0.941890 7.282061 10.649756 26 6 0 0.408243 6.470591 11.658904 27 6 0 0.024776 7.012431 12.875027 28 6 0 0.177359 8.385449 13.100742 29 6 0 0.716021 9.205965 12.103641 30 6 0 1.093887 8.652892 10.890213 31 6 0 -0.216218 8.951384 14.359614 32 1 0 4.154031 5.693312 0.375732 33 1 0 5.983985 8.833246 2.413897 34 1 0 0.855406 6.507585 4.707228 35 1 0 -0.445339 10.491066 4.637855 36 1 0 3.761062 8.313016 6.711183 37 1 0 0.503695 4.675695 9.354135 38 1 0 0.298449 5.402890 11.505253 39 1 0 -0.386125 6.376941 13.651048 40 1 0 0.834836 10.268841 12.280675 41 1 0 1.511424 9.282092 10.113465 42 1 0 5.357494 8.124331 4.806922 43 1 0 5.603524 6.368686 4.913109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224080 0.000000 3 F 5.952994 5.301889 0.000000 4 O 2.854453 4.922853 4.232151 0.000000 5 H 3.745767 5.083015 4.341817 0.977998 0.000000 6 N 7.611373 6.978068 4.045133 4.816373 4.107792 7 N 5.597817 5.964046 4.025631 2.744592 1.927280 8 N 5.648842 6.170693 2.986166 2.949440 2.509732 9 N 2.566254 5.587347 5.279378 4.211291 5.163077 10 N 9.354337 11.587265 12.176220 11.763951 12.727058 11 C 6.849804 6.465211 4.486074 4.014457 3.156555 12 C 6.914626 6.771717 3.020721 4.248836 3.758913 13 C 4.686624 6.137317 2.786616 2.416452 2.488885 14 C 3.359290 4.913884 2.986577 1.375417 1.905608 15 C 3.722024 3.690446 2.416083 2.489807 2.934029 16 C 3.610203 2.338424 3.610614 2.803390 3.144929 17 C 4.718646 1.343088 3.998909 4.128316 4.360626 18 C 5.634638 2.403332 3.561582 5.046336 5.314181 19 C 5.836000 3.590956 2.340164 4.873540 5.120585 20 C 5.123140 4.060934 1.350458 3.804173 4.059286 21 C 2.868388 4.870640 3.230880 2.398969 3.203997 22 C 1.742294 5.011679 4.644801 2.913013 3.868944 23 C 1.714274 6.001459 7.035605 4.523168 5.440918 24 C 2.542552 6.113007 6.605231 4.952455 5.915556 25 C 3.989083 7.098253 7.638292 6.409274 7.373838 26 C 4.705119 8.063989 8.986054 7.374992 8.331388 27 C 6.080357 9.112110 10.017964 8.709442 9.670719 28 C 6.766171 9.307311 9.884476 9.180405 10.144515 29 C 6.299505 8.495401 8.683357 8.434125 9.384231 30 C 4.982969 7.361885 7.477414 7.048902 7.998223 31 C 8.196998 10.550266 11.135455 10.608516 11.572076 32 H 7.362779 6.720668 5.450759 4.593384 3.650790 33 H 7.418113 7.265913 2.765491 4.940119 4.603245 34 H 3.020881 2.591361 4.491310 2.425982 2.778316 35 H 6.274932 2.662884 4.490538 6.025566 6.337814 36 H 3.733385 5.616192 3.004872 3.326093 4.055622 37 H 2.445907 6.601681 8.074309 5.293795 6.157394 38 H 4.432404 8.172557 9.342242 7.230550 8.160369 39 H 6.777058 9.925817 11.039234 9.501153 10.452917 40 H 7.123177 8.900030 8.808611 9.049962 9.979010 41 H 4.920200 6.863627 6.539482 6.602160 7.519547 42 H 5.271080 6.507954 2.255743 3.352237 3.524677 43 H 4.699049 6.964020 3.829175 2.596426 2.699491 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175155 6.619195 6.149930 0.000000 10 N 15.668706 14.236177 13.682728 7.618607 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402972 12 C 1.323061 2.200113 1.340256 7.189620 14.597803 13 C 3.609666 2.432577 1.452942 4.916533 12.379640 14 C 4.478750 2.870018 2.437648 3.778856 11.382431 15 C 4.913465 3.728924 3.282256 3.579521 10.929428 16 C 5.530395 4.205550 4.195350 3.980763 11.040854 17 C 6.108904 5.151344 5.126013 4.764280 11.229017 18 C 6.373915 5.821747 5.496616 5.025665 11.067479 19 C 5.639646 5.341293 4.740256 4.988473 11.295380 20 C 4.749678 4.256166 3.530706 4.471232 11.374432 21 C 5.772052 4.328653 3.757658 2.408993 9.955202 22 C 7.079482 5.392758 5.045893 1.301639 8.877445 23 C 9.190773 7.256620 7.183429 2.307229 7.767355 24 C 9.294706 7.566475 7.257186 1.377042 6.865471 25 C 10.620219 8.979677 8.586988 2.459619 5.389693 26 C 11.800628 10.040455 9.745575 3.737147 4.831699 27 C 13.033131 11.342317 10.983103 4.876843 3.509230 28 C 13.203854 11.689779 11.194428 5.074750 2.595180 29 C 12.168909 10.801822 10.209798 4.229919 3.509901 30 C 10.843304 9.428390 8.869440 2.846420 4.832565 31 C 14.561421 13.095677 12.565213 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556616 16.150019 33 H 2.150959 3.228113 2.128696 7.337083 14.521093 34 H 5.849700 4.197002 4.458634 4.079559 11.144130 35 H 7.404814 6.902256 6.580442 5.470542 10.793881 36 H 6.019965 4.874819 4.031712 2.575218 9.733842 37 H 10.052297 8.035292 8.076487 3.350153 7.730064 38 H 11.846864 9.955569 9.788740 4.091092 5.632997 39 H 13.944174 12.180112 11.881834 5.839021 3.491786 40 H 12.482388 11.275144 10.588612 4.862784 3.493093 41 H 10.065210 8.802943 8.150319 2.480580 5.648541 42 H 3.934048 3.307953 2.069108 4.966089 12.169237 43 H 4.155824 2.792457 2.085175 5.146349 12.506348 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481032 2.536846 0.000000 14 C 4.054937 3.612955 1.517824 0.000000 15 C 4.648299 4.115900 2.694934 1.576176 0.000000 16 C 5.027090 5.030217 3.891598 2.589793 1.477063 17 C 5.737489 5.718948 4.986142 3.826823 2.449091 18 C 6.304462 5.854533 5.307242 4.375570 2.812551 19 C 5.799491 4.950711 4.520049 3.903507 2.440592 20 C 4.869291 3.899476 3.187470 2.689086 1.467801 21 C 5.471857 4.787258 2.599106 1.467586 1.586037 22 C 6.607364 6.172982 3.887436 2.619800 2.679881 23 C 8.505730 8.405355 6.089166 4.793030 4.887763 24 C 8.792851 8.377006 6.049972 4.835029 4.714237 25 C 10.190597 9.648040 7.335092 6.190038 5.939838 26 C 11.280835 10.866061 8.499028 7.333465 7.180811 27 C 12.570752 12.058863 9.709661 8.584823 8.346714 28 C 12.874726 12.167470 9.904979 8.852594 8.465635 29 C 11.940602 11.100770 8.933480 7.939711 7.450621 30 C 10.577303 9.797498 7.605008 6.570291 6.121310 31 C 14.269984 13.503959 11.266860 10.247660 9.819859 32 H 1.080236 3.137226 4.463163 4.871248 5.415286 33 H 3.151148 1.079554 2.875934 4.062169 4.426055 34 H 5.111417 5.455393 4.160076 2.758441 2.217992 35 H 7.357944 6.902386 6.352154 5.383918 3.811578 36 H 5.944012 4.883085 2.756832 2.175856 2.211829 37 H 9.280396 9.329742 7.031197 5.733944 5.865834 38 H 11.216996 10.979253 8.583618 7.387434 7.379620 39 H 13.424737 12.994872 10.614509 9.476344 9.296444 40 H 12.362268 11.380603 9.328280 8.420038 7.829750 41 H 9.898648 8.991845 6.910793 5.949484 5.391877 42 H 4.146411 2.666620 1.086123 2.177527 2.913915 43 H 3.904327 3.175791 1.092841 2.119792 3.566064 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781827 2.387768 1.353004 0.000000 20 C 2.439716 2.728370 2.347079 1.338353 0.000000 21 C 2.639224 3.739874 4.070962 3.655331 2.644569 22 C 3.098704 4.144572 4.660757 4.595720 3.858133 23 C 4.749014 5.604984 6.334494 6.635171 6.124405 24 C 4.811381 5.542637 5.966577 6.145806 5.721619 25 C 6.043931 6.588880 6.820119 7.023040 6.761743 26 C 7.161133 7.706968 8.047602 8.346245 8.090302 27 C 8.347417 8.780900 8.986835 9.287699 9.134575 28 C 8.575553 8.889772 8.868546 9.090830 9.046403 29 C 7.677555 7.950144 7.780126 7.900370 7.887794 30 C 6.370684 6.748893 6.679405 6.776538 6.657932 31 C 9.930809 10.168157 10.061359 10.287547 10.318162 32 H 5.552587 6.185633 6.878988 6.532075 5.709910 33 H 5.514360 6.117296 6.007332 4.923666 3.922231 34 H 1.082048 2.112146 3.396918 3.863784 3.430030 35 H 3.309498 2.182003 1.088730 2.160649 3.326697 36 H 3.478093 4.393587 4.389298 3.711912 2.709434 37 H 5.579442 6.380680 7.197263 7.603383 7.135747 38 H 7.264157 7.900885 8.421302 8.772887 8.435989 39 H 9.232933 9.676666 9.953498 10.304648 10.143020 40 H 8.135263 8.303385 7.946475 7.991521 8.076122 41 H 5.778206 6.116091 5.891780 5.864517 5.767065 42 H 4.308447 5.250516 5.277288 4.279117 2.972929 43 H 4.677030 5.874033 6.294269 5.557451 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093731 4.721150 3.028612 2.508382 1.400587 27 C 7.279500 5.973867 4.409862 3.779599 2.421906 28 C 7.451411 6.309434 5.209330 4.270313 2.794514 29 C 6.492423 5.521799 4.950465 3.765376 2.422025 30 C 5.132780 4.136957 3.768385 2.486257 1.400036 31 C 8.829590 7.727411 6.620466 5.705549 4.229764 32 H 6.297052 7.320485 9.048922 9.455292 10.881063 33 H 5.004252 6.457205 8.793370 8.604257 9.780505 34 H 2.955121 3.066147 4.302763 4.668326 5.993407 35 H 4.916742 5.316814 6.744160 6.290482 6.954499 36 H 1.085129 2.129935 4.480062 3.913374 4.952066 37 H 4.931858 3.482863 1.080094 2.211294 2.943432 38 H 6.288304 4.840440 2.737650 2.738089 2.162679 39 H 8.220288 6.865252 5.071068 4.653252 3.404501 40 H 6.953437 6.157565 5.889789 4.632796 3.404733 41 H 4.484249 3.744120 4.035081 2.678957 2.147580 42 H 2.758802 4.154202 6.486339 6.218797 7.371952 43 H 3.081955 4.118636 6.094770 6.157269 7.448100 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914070 13.229633 13.601008 12.716230 11.343628 33 H 11.051752 12.176320 12.170706 11.035466 9.787417 34 H 6.966141 8.225433 8.627699 7.874491 6.548932 35 H 8.135597 8.953932 8.743101 7.664085 6.696273 36 H 6.254269 7.324228 7.326298 6.256856 4.969269 37 H 2.922794 4.252808 5.282598 5.303604 4.304179 38 H 1.084274 2.131150 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612758 9.734911 9.782097 8.715234 7.447425 43 H 8.515109 9.743150 10.027359 9.145578 7.828167 31 32 33 34 35 31 C 0.000000 32 H 15.008767 0.000000 33 H 13.459445 4.166777 0.000000 34 H 10.014444 5.505073 6.080329 0.000000 35 H 9.845594 7.895464 7.002183 4.191046 0.000000 36 H 8.644350 6.866965 4.866076 3.964625 5.170725 37 H 6.622282 9.745369 9.771679 5.007321 7.547350 38 H 4.583020 11.782025 11.258128 6.909682 8.579272 39 H 2.675573 14.046864 13.148586 9.030525 9.907935 40 H 2.676266 13.178778 11.221764 8.456037 7.752478 41 H 4.596074 10.709163 8.915639 6.111926 5.939094 42 H 11.090726 5.195539 2.573252 4.784621 6.269201 43 H 11.391936 4.810920 3.530562 4.754609 7.325198 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591027 2.279967 0.000000 39 H 8.313199 4.706324 2.453947 0.000000 40 H 6.588421 6.321200 4.956457 4.302970 0.000000 41 H 4.192315 4.776086 4.296114 4.955309 2.475529 42 H 2.492068 7.491968 8.824274 10.689298 8.995017 43 H 3.226167 6.971168 8.516628 10.593751 9.603782 41 42 43 41 H 0.000000 42 H 6.655228 0.000000 43 H 7.230278 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257191 0.0643491 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7259525214 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6918088358 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000004 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2314 1642. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 53. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2366 1960. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001333 -0.000000325 -0.000000097 2 9 -0.000000151 -0.000001714 -0.000000007 3 9 -0.000001091 0.000001188 0.000000104 4 8 0.000001202 0.000000770 -0.000000134 5 1 0.000001301 0.000000786 -0.000000031 6 7 0.000000104 0.000002087 0.000000041 7 7 0.000001003 0.000001439 -0.000000126 8 7 0.000000337 0.000001827 0.000000064 9 7 -0.000000002 -0.000000091 -0.000000002 10 7 -0.000001148 -0.000001945 -0.000000008 11 6 0.000000717 0.000001552 0.000000002 12 6 -0.000000142 0.000002120 -0.000000004 13 6 0.000000338 0.000001789 -0.000000004 14 6 0.000000245 0.000000400 0.000000003 15 6 -0.000000098 0.000000579 0.000000047 16 6 0.000000028 -0.000000513 0.000000031 17 6 -0.000000591 -0.000001090 0.000000005 18 6 -0.000001175 -0.000000876 0.000000125 19 6 -0.000001476 -0.000000151 0.000000075 20 6 -0.000001261 0.000000297 0.000000093 21 6 0.000000151 0.000000654 -0.000000152 22 6 0.000000377 0.000000051 0.000000034 23 6 0.000001264 -0.000000714 -0.000000126 24 6 0.000000435 -0.000000604 -0.000000028 25 6 0.000000144 -0.000000862 -0.000000026 26 6 0.000000635 -0.000001238 -0.000000126 27 6 0.000000260 -0.000001640 -0.000000038 28 6 -0.000000512 -0.000001475 -0.000000098 29 6 -0.000000944 -0.000000949 -0.000000072 30 6 -0.000000660 -0.000000843 0.000000017 31 6 -0.000000920 -0.000001602 0.000000322 32 1 0.000001154 0.000001440 -0.000000058 33 1 -0.000000675 0.000002403 0.000000132 34 1 0.000000645 -0.000000675 -0.000000043 35 1 -0.000001672 -0.000001408 0.000000062 36 1 -0.000000417 0.000000908 0.000000094 37 1 0.000001650 -0.000001043 -0.000000160 38 1 0.000001224 -0.000001259 -0.000000097 39 1 0.000000633 -0.000001770 -0.000000062 40 1 -0.000001629 -0.000000993 0.000000113 41 1 -0.000001038 -0.000000518 0.000000077 42 1 -0.000000307 0.000001932 0.000000064 43 1 0.000000728 0.000002075 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002403 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 0.000000252 RMS 0.000000048 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 52 DE= -2.09D-11 DEPred=-1.08D-11 R= 1.94D+00 Trust test= 1.94D+00 RLast= 3.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00161 0.00258 0.00351 0.00975 0.01086 Eigenvalues --- 0.01200 0.01423 0.01489 0.01595 0.01802 Eigenvalues --- 0.01884 0.01891 0.01963 0.02024 0.02095 Eigenvalues --- 0.02101 0.02146 0.02153 0.02159 0.02187 Eigenvalues --- 0.02200 0.02213 0.02225 0.02259 0.02361 Eigenvalues --- 0.02469 0.02503 0.02548 0.02556 0.02652 Eigenvalues --- 0.02858 0.03248 0.04626 0.04999 0.05354 Eigenvalues --- 0.05449 0.05860 0.06478 0.06585 0.06772 Eigenvalues --- 0.07614 0.08299 0.09104 0.10069 0.12206 Eigenvalues --- 0.13026 0.15146 0.15845 0.15946 0.15961 Eigenvalues --- 0.15985 0.15999 0.16003 0.16009 0.16152 Eigenvalues --- 0.16547 0.17628 0.18273 0.20246 0.20927 Eigenvalues --- 0.22012 0.22309 0.22880 0.22954 0.23877 Eigenvalues --- 0.23892 0.24316 0.24485 0.24579 0.24977 Eigenvalues --- 0.25006 0.25222 0.25561 0.25990 0.27924 Eigenvalues --- 0.29032 0.29995 0.30464 0.31135 0.32454 Eigenvalues --- 0.32795 0.33324 0.34294 0.34856 0.35022 Eigenvalues --- 0.35087 0.35157 0.35270 0.35372 0.35411 Eigenvalues --- 0.35447 0.35499 0.35611 0.35710 0.35786 Eigenvalues --- 0.35993 0.36070 0.36448 0.40218 0.40783 Eigenvalues --- 0.42069 0.42560 0.44418 0.45824 0.46462 Eigenvalues --- 0.46662 0.47866 0.48435 0.48805 0.49961 Eigenvalues --- 0.50595 0.51102 0.51849 0.52429 0.53407 Eigenvalues --- 0.55496 0.56634 0.57021 0.58066 0.60857 Eigenvalues --- 0.64388 0.67085 1.28427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-3.97773937D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60640488D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97854 0.00000 0.00000 0.00001 0.00001 2.97855 R22 2.77334 0.00000 0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 -0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27728 0.00000 0.00000 0.00000 0.00000 2.27728 A8 1.94944 -0.00000 0.00000 -0.00000 -0.00000 1.94943 A9 2.00039 -0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92440 -0.00000 0.00000 -0.00000 -0.00000 1.92440 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 0.00000 0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07615 -0.00000 0.00000 -0.00000 -0.00000 2.07615 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09809 A32 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 0.00000 0.00000 -0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 0.00000 -0.00001 -0.00001 2.11885 A41 2.05895 -0.00000 0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A43 2.10809 0.00000 0.00000 0.00001 0.00001 2.10810 A44 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12945 0.00000 0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94661 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 0.00000 -0.00000 -0.00000 2.24897 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 0.00000 -0.00000 -0.00000 2.20791 A58 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A61 2.10750 0.00000 0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09703 -0.00000 0.00000 0.00000 0.00000 2.09703 A68 2.09245 0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00666 D2 3.13245 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 -0.00000 -0.00000 3.12291 D5 -0.84935 0.00000 0.00000 0.00001 0.00001 -0.84934 D6 1.68031 -0.00000 0.00000 0.00001 0.00001 1.68032 D7 2.90250 0.00000 0.00000 0.00001 0.00001 2.90251 D8 -0.00796 0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11802 -0.00000 0.00000 -0.00000 -0.00000 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11982 0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01966 0.00000 0.00000 0.00000 0.00000 0.01966 D20 -0.84165 -0.00000 0.00000 -0.00001 -0.00001 -0.84166 D21 -2.99530 0.00000 0.00000 -0.00001 -0.00001 -2.99531 D22 1.21494 -0.00000 0.00000 -0.00001 -0.00001 1.21493 D23 2.27164 -0.00000 0.00000 -0.00002 -0.00002 2.27162 D24 0.11798 0.00000 0.00000 -0.00002 -0.00002 0.11797 D25 -1.95496 -0.00000 0.00000 -0.00002 -0.00002 -1.95498 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17678 0.00000 0.00000 -0.00000 -0.00000 1.17678 D31 -1.31006 0.00000 0.00000 0.00000 0.00000 -1.31006 D32 -2.61582 0.00000 0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 -0.00000 0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 0.00000 0.00000 0.80093 D35 -0.50483 0.00000 0.00000 0.00000 0.00000 -0.50482 D36 -0.89807 -0.00000 0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 0.00000 0.00000 2.89829 D38 1.59253 0.00000 0.00000 0.00000 0.00000 1.59253 D39 -0.03306 0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 0.00000 0.00000 0.00001 0.00001 -2.58384 D41 2.44363 0.00000 0.00000 -0.00000 -0.00000 2.44363 D42 -0.10715 0.00000 0.00000 0.00000 0.00000 -0.10715 D43 0.08073 0.00000 0.00000 -0.00000 -0.00000 0.08073 D44 2.67714 0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 -0.00001 -0.00001 -2.39861 D46 0.19781 -0.00000 0.00000 -0.00001 -0.00001 0.19780 D47 -2.87881 0.00000 0.00000 0.00002 0.00002 -2.87879 D48 0.27919 -0.00000 0.00000 0.00002 0.00002 0.27921 D49 -0.25761 0.00000 0.00000 0.00001 0.00001 -0.25760 D50 2.90039 0.00000 0.00000 0.00001 0.00001 2.90040 D51 2.30479 0.00000 0.00000 0.00002 0.00002 2.30481 D52 -0.82039 0.00000 0.00000 0.00002 0.00002 -0.82037 D53 0.02715 -0.00000 0.00000 -0.00003 -0.00003 0.02712 D54 3.06913 -0.00000 0.00000 -0.00002 -0.00002 3.06911 D55 -2.54455 -0.00000 0.00000 -0.00002 -0.00002 -2.54457 D56 0.49743 -0.00000 0.00000 -0.00001 -0.00001 0.49742 D57 1.18263 -0.00000 0.00000 -0.00003 -0.00003 1.18260 D58 -2.05858 0.00000 0.00000 -0.00002 -0.00002 -2.05860 D59 -0.23420 0.00000 0.00000 -0.00001 -0.00001 -0.23421 D60 -2.57214 0.00000 0.00000 -0.00001 -0.00001 -2.57214 D61 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 0.00000 0.00000 0.00000 0.00000 -0.05682 D63 3.12940 -0.00000 0.00000 -0.00000 -0.00000 3.12940 D64 -0.20668 0.00000 0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 0.00000 -0.00000 -0.00000 2.91832 D67 -2.84724 0.00000 0.00000 -0.00001 -0.00001 -2.84725 D68 0.46482 -0.00000 0.00000 -0.00001 -0.00001 0.46481 D69 0.48524 -0.00000 0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 0.00000 -0.00001 -0.00001 -2.48588 D71 -0.25182 -0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00001 0.00001 2.70798 D73 2.79023 0.00000 0.00000 0.00001 0.00001 2.79025 D74 -0.24872 0.00000 0.00000 0.00001 0.00001 -0.24871 D75 -0.05475 0.00000 0.00000 0.00003 0.00003 -0.05472 D76 3.07017 0.00000 0.00000 0.00003 0.00003 3.07020 D77 1.28106 0.00000 0.00000 0.00003 0.00003 1.28109 D78 -1.87721 0.00000 0.00000 0.00003 0.00003 -1.87717 D79 -2.67219 0.00000 0.00000 0.00003 0.00003 -2.67216 D80 0.45274 0.00000 0.00000 0.00003 0.00003 0.45276 D81 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 0.00000 -0.00000 -0.00000 3.13898 D83 -3.12191 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95251 0.00000 0.00000 0.00003 0.00003 -2.95248 D86 0.18966 0.00000 0.00000 0.00003 0.00003 0.18968 D87 0.19963 0.00000 0.00000 0.00003 0.00003 0.19966 D88 -2.94139 0.00000 0.00000 0.00003 0.00003 -2.94136 D89 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13206 D90 0.02180 0.00000 0.00000 0.00000 0.00000 0.02180 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12036 D93 3.13405 -0.00000 0.00000 -0.00000 -0.00000 3.13405 D94 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D102 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D105 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 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 0.000035 0.000004 NO Predicted change in Energy=-1.973042D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721880 5.243728 7.310650 2 9 0 -1.084167 8.017529 3.886695 3 9 0 3.938029 9.708395 4.055878 4 8 0 3.114079 5.633782 4.849443 5 1 0 3.284096 5.418555 3.910693 6 7 0 5.212999 7.482202 0.928312 7 7 0 4.354702 6.046539 2.436297 8 7 0 4.959626 7.083844 3.063257 9 7 0 2.065452 7.505604 8.473205 10 7 0 -0.534489 9.408751 15.376938 11 6 0 4.530716 6.334531 1.159195 12 6 0 5.460295 7.926955 2.149594 13 6 0 4.959983 7.156806 4.514366 14 6 0 3.561074 6.918520 5.052942 15 6 0 2.448773 8.030811 4.953249 16 6 0 1.090580 7.559667 4.614062 17 6 0 0.150210 8.435753 4.211176 18 6 0 0.392243 9.854559 4.357373 19 6 0 1.681757 10.263508 4.334170 20 6 0 2.691203 9.395240 4.469516 21 6 0 3.116247 7.540150 6.305744 22 6 0 2.335025 6.873570 7.367706 23 6 0 1.062659 5.467350 8.877224 24 6 0 1.343749 6.721187 9.345030 25 6 0 0.941892 7.282057 10.649753 26 6 0 0.408276 6.470583 11.658916 27 6 0 0.024796 7.012428 12.875031 28 6 0 0.177332 8.385455 13.100726 29 6 0 0.715961 9.205975 12.103611 30 6 0 1.093842 8.652897 10.890189 31 6 0 -0.216261 8.951394 14.359592 32 1 0 4.153984 5.693325 0.375718 33 1 0 5.983954 8.833248 2.413885 34 1 0 0.855406 6.507606 4.707266 35 1 0 -0.445303 10.491097 4.637856 36 1 0 3.761100 8.312989 6.711191 37 1 0 0.503727 4.675679 9.354149 38 1 0 0.298521 5.402876 11.505281 39 1 0 -0.386080 6.376935 13.651065 40 1 0 0.834740 10.268857 12.280629 41 1 0 1.511355 9.282100 10.113431 42 1 0 5.357510 8.124303 4.806915 43 1 0 5.603525 6.368655 4.913083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224112 0.000000 3 F 5.952992 5.301897 0.000000 4 O 2.854452 4.922845 4.232152 0.000000 5 H 3.745769 5.083008 4.341824 0.977998 0.000000 6 N 7.611367 6.978030 4.045139 4.816367 4.107786 7 N 5.597818 5.964038 4.025648 2.744592 1.927279 8 N 5.648838 6.170677 2.986172 2.949438 2.509728 9 N 2.566254 5.587329 5.279357 4.211293 5.163078 10 N 9.354337 11.587205 12.176190 11.763953 12.727058 11 C 6.849803 6.465188 4.486090 4.014454 3.156551 12 C 6.914618 6.771684 3.020718 4.248830 3.758907 13 C 4.686617 6.137309 2.786613 2.416452 2.488882 14 C 3.359287 4.913880 2.986576 1.375416 1.905608 15 C 3.722035 3.690444 2.416081 2.489811 2.934037 16 C 3.610221 2.338424 3.610619 2.803388 3.144933 17 C 4.718677 1.343088 3.998914 4.128311 4.360622 18 C 5.634674 2.403332 3.561582 5.046334 5.314177 19 C 5.836029 3.590959 2.340163 4.873542 5.120586 20 C 5.123151 4.060934 1.350458 3.804173 4.059289 21 C 2.868388 4.870643 3.230868 2.398969 3.203998 22 C 1.742294 5.011682 4.644789 2.913014 3.868946 23 C 1.714274 6.001472 7.035595 4.523168 5.440919 24 C 2.542552 6.112995 6.605213 4.952456 5.915557 25 C 3.989083 7.098225 7.638269 6.409275 7.373838 26 C 4.705119 8.063985 8.986032 7.374993 8.331390 27 C 6.080357 9.112092 10.017939 8.709443 9.670720 28 C 6.766171 9.307262 9.884447 9.180406 10.144515 29 C 6.299504 8.495327 8.683327 8.434126 9.384230 30 C 4.982968 7.361817 7.477386 7.048903 7.998221 31 C 8.196998 10.550211 11.135426 10.608518 11.572076 32 H 7.362780 6.720648 5.450780 4.593382 3.650788 33 H 7.418102 7.265873 2.765471 4.940112 4.603238 34 H 3.020889 2.591360 4.491317 2.425982 2.778327 35 H 6.274981 2.662879 4.490537 6.025569 6.337813 36 H 3.733381 5.616199 3.004854 3.326093 4.055622 37 H 2.445908 6.601698 8.074301 5.293795 6.157396 38 H 4.432405 8.172582 9.342223 7.230551 8.160372 39 H 6.777058 9.925815 11.039210 9.501154 10.452919 40 H 7.123176 8.899933 8.808578 9.049963 9.979008 41 H 4.920198 6.863535 6.539452 6.602160 7.519544 42 H 5.271072 6.507949 2.255732 3.352236 3.524674 43 H 4.699038 6.964014 3.829169 2.596427 2.699486 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175146 6.619198 6.149931 0.000000 10 N 15.668695 14.236180 13.682734 7.618608 0.000000 11 C 1.354978 1.320950 2.090666 7.806643 15.402965 12 C 1.323061 2.200113 1.340256 7.189614 14.597800 13 C 3.609666 2.432576 1.452942 4.916541 12.379658 14 C 4.478746 2.870022 2.437647 3.778856 11.382433 15 C 4.913455 3.728934 3.282255 3.579506 10.929403 16 C 5.530379 4.205556 4.195345 3.980739 11.040808 17 C 6.108870 5.151339 5.125998 4.764265 11.228970 18 C 6.373871 5.821738 5.496598 5.025664 11.067447 19 C 5.639610 5.341290 4.740243 4.988473 11.295356 20 C 4.749662 4.256172 3.530701 4.471220 11.374407 21 C 5.772045 4.328655 3.757656 2.408994 9.955205 22 C 7.079475 5.392761 5.045892 1.301639 8.877446 23 C 9.190765 7.256621 7.183427 2.307229 7.767354 24 C 9.294697 7.566477 7.257187 1.377042 6.865471 25 C 10.620209 8.979679 8.586990 2.459619 5.389693 26 C 11.800618 10.040457 9.745574 3.737145 4.831700 27 C 13.033121 11.342319 10.983104 4.876841 3.509230 28 C 13.203843 11.689781 11.194432 5.074750 2.595181 29 C 12.168897 10.801825 10.209805 4.229922 3.509902 30 C 10.843292 9.428393 8.869446 2.846423 4.832565 31 C 14.561411 13.095680 12.565219 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556612 16.150008 33 H 2.150959 3.228113 2.128696 7.337074 14.521089 34 H 5.849697 4.197017 4.458637 4.079523 11.144072 35 H 7.404765 6.902246 6.580424 5.470554 10.793855 36 H 6.019959 4.874820 4.031709 2.575225 9.733856 37 H 10.052290 8.035293 8.076485 3.350152 7.730061 38 H 11.846855 9.955570 9.788734 4.091088 5.632998 39 H 13.944165 12.180114 11.881833 5.839019 3.491786 40 H 12.482376 11.275148 10.588623 4.862787 3.493093 41 H 10.065198 8.802946 8.150328 2.480585 5.648541 42 H 3.934048 3.307953 2.069108 4.966096 12.169258 43 H 4.155827 2.792452 2.085175 5.146366 12.506385 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536846 0.000000 14 C 4.054937 3.612950 1.517824 0.000000 15 C 4.648301 4.115888 2.694936 1.576180 0.000000 16 C 5.027087 5.030200 3.891595 2.589792 1.477062 17 C 5.737470 5.718916 4.986136 3.826821 2.449090 18 C 6.304435 5.854494 5.307238 4.375572 2.812551 19 C 5.799474 4.950677 4.520049 3.903512 2.440596 20 C 4.869288 3.899457 3.187469 2.689089 1.467800 21 C 5.471855 4.787249 2.599105 1.467585 1.586036 22 C 6.607362 6.172975 3.887438 2.619800 2.679878 23 C 8.505727 8.405348 6.089165 4.793027 4.887763 24 C 8.792847 8.377000 6.049977 4.835028 4.714227 25 C 10.190592 9.648034 7.335102 6.190038 5.939822 26 C 11.280831 10.866053 8.499031 7.333462 7.180801 27 C 12.570747 12.058856 9.709667 8.584822 8.346700 28 C 12.874720 12.167465 9.904994 8.852595 8.465612 29 C 11.940594 11.100768 8.933502 7.939714 7.450592 30 C 10.577295 9.797495 7.605028 6.570293 6.121281 31 C 14.269977 13.503955 11.266877 10.247662 9.819835 32 H 1.080236 3.137226 4.463162 4.871249 5.415291 33 H 3.151148 1.079554 2.875934 4.062161 4.426035 34 H 5.111425 5.455387 4.160075 2.758438 2.217991 35 H 7.357913 6.902344 6.352154 5.383926 3.811582 36 H 5.944010 4.883078 2.756831 2.175855 2.211829 37 H 9.280393 9.329735 7.031195 5.733941 5.865835 38 H 11.216994 10.979242 8.583612 7.387429 7.379617 39 H 13.424734 12.994864 10.614511 9.476342 9.296434 40 H 12.362259 11.380603 9.328308 8.420043 7.829715 41 H 9.898638 8.991843 6.910820 5.949488 5.391841 42 H 4.146411 2.666620 1.086123 2.177527 2.913915 43 H 3.904325 3.175796 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412487 1.446708 0.000000 19 C 2.781831 2.387771 1.353005 0.000000 20 C 2.439716 2.728370 2.347077 1.338354 0.000000 21 C 2.639222 3.739879 4.070975 3.655345 2.644571 22 C 3.098698 4.144577 4.660773 4.595735 3.858133 23 C 4.749013 5.604997 6.334518 6.635191 6.124408 24 C 4.811362 5.542629 5.966584 6.145812 5.721611 25 C 6.043901 6.588858 6.820113 7.023036 6.761728 26 C 7.161118 7.706966 8.047613 8.346252 8.090293 27 C 8.347394 8.780887 8.986837 9.287699 9.134562 28 C 8.575512 8.889734 8.868522 9.090813 9.046381 29 C 7.677500 7.950085 7.780081 7.900339 7.887763 30 C 6.370631 6.748838 6.679366 6.776511 6.657904 31 C 9.930765 10.168114 10.061331 10.287526 10.318137 32 H 5.552588 6.185617 6.878964 6.532061 5.709911 33 H 5.514335 6.117257 6.007284 4.923621 3.922201 34 H 1.082048 2.112146 3.396917 3.863788 3.430031 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478091 4.393595 4.389317 3.711930 2.709438 37 H 5.579444 6.380697 7.197291 7.603405 7.135751 38 H 7.264159 7.900906 8.421334 8.772908 8.435988 39 H 9.232919 9.676665 9.953510 10.304655 10.143011 40 H 8.135196 8.303308 7.946410 7.991475 8.076085 41 H 5.778138 6.116014 5.891717 5.864474 5.767029 42 H 4.308444 5.250512 5.277286 4.279117 2.972929 43 H 4.677028 5.874029 6.294268 5.557453 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612439 2.217129 1.367465 0.000000 25 C 4.864653 3.588804 2.539608 1.475930 0.000000 26 C 6.093729 4.721148 3.028614 2.508381 1.400587 27 C 7.279499 5.973866 4.409863 3.779599 2.421906 28 C 7.451413 6.309434 5.209329 4.270313 2.794513 29 C 6.492427 5.521800 4.950463 3.765376 2.422025 30 C 5.132784 4.136959 3.768383 2.486257 1.400035 31 C 8.829592 7.727411 6.620465 5.705549 4.229764 32 H 6.297052 7.320484 9.048920 9.455288 10.881057 33 H 5.004239 6.457194 8.793359 8.604248 9.780496 34 H 2.955111 3.066129 4.302748 4.668293 5.993364 35 H 4.916765 5.316842 6.744200 6.290503 6.954507 36 H 1.085129 2.129936 4.480062 3.913379 4.952074 37 H 4.931858 3.482863 1.080094 2.211294 2.943431 38 H 6.288299 4.840436 2.737653 2.738089 2.162678 39 H 8.220286 6.865250 5.071069 4.653252 3.404501 40 H 6.953443 6.157568 5.889786 4.632796 3.404733 41 H 4.484256 3.744122 4.035078 2.678956 2.147580 42 H 2.758801 4.154202 6.486337 6.218802 7.371962 43 H 3.081956 4.118641 6.094771 6.157282 7.448122 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914067 13.229628 13.600998 12.716217 11.343616 33 H 11.051740 12.176310 12.170700 11.035464 9.787413 34 H 6.966113 8.225397 8.627646 7.874425 6.548868 35 H 8.135626 8.953949 8.743088 7.664045 6.696240 36 H 6.254268 7.324231 7.326309 6.256875 4.969289 37 H 2.922797 4.252809 5.282595 5.303599 4.304174 38 H 1.084274 2.131150 3.384658 3.872444 3.401986 39 H 2.146725 1.083927 2.157419 3.407723 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612759 9.734917 9.782114 8.715260 7.447450 43 H 8.515120 9.743166 10.027390 9.145620 7.828206 31 32 33 34 35 31 C 0.000000 32 H 15.008757 0.000000 33 H 13.459440 4.166778 0.000000 34 H 10.014388 5.505086 6.080314 0.000000 35 H 9.845573 7.895433 7.002132 4.191046 0.000000 36 H 8.644363 6.866965 4.866064 3.964617 5.170754 37 H 6.622280 9.745367 9.771669 5.007310 7.547394 38 H 4.583021 11.782025 11.258112 6.909671 8.579324 39 H 2.675573 14.046862 13.148575 9.030498 9.907965 40 H 2.676266 13.178762 11.221765 8.455960 7.752411 41 H 4.596075 10.709147 8.915639 6.111850 5.939032 42 H 11.090746 5.195539 2.573252 4.784619 6.269205 43 H 11.391970 4.810916 3.530571 4.754609 7.325203 36 37 38 39 40 36 H 0.000000 37 H 5.552092 0.000000 38 H 6.591018 2.279977 0.000000 39 H 8.313198 4.706327 2.453948 0.000000 40 H 6.588448 6.321194 4.956458 4.302970 0.000000 41 H 4.192346 4.776079 4.296114 4.955310 2.475529 42 H 2.492066 7.491965 8.824265 10.689299 8.995052 43 H 3.226167 6.971167 8.516624 10.593761 9.603834 41 42 43 41 H 0.000000 42 H 6.655262 0.000000 43 H 7.230328 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257201 0.0643493 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7267560410 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6926123343 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3183. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3327 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2491 2279. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001388 -0.000000218 -0.000000091 2 9 -0.000000288 -0.000001749 -0.000000028 3 9 -0.000001160 0.000001099 0.000000072 4 8 0.000001059 0.000000634 -0.000000083 5 1 0.000001300 0.000000750 -0.000000092 6 7 0.000000186 0.000001987 0.000000030 7 7 0.000000868 0.000001404 0.000000045 8 7 0.000000440 0.000001709 -0.000000051 9 7 0.000000131 -0.000000176 -0.000000007 10 7 -0.000001116 -0.000001947 0.000000044 11 6 0.000000848 0.000001697 -0.000000048 12 6 -0.000000262 0.000002232 0.000000023 13 6 0.000000203 0.000001714 0.000000030 14 6 0.000000529 0.000001238 0.000000038 15 6 -0.000000381 -0.000000094 0.000000047 16 6 0.000000076 -0.000000529 -0.000000074 17 6 -0.000000297 -0.000001050 0.000000010 18 6 -0.000001416 -0.000000825 0.000000022 19 6 -0.000001655 -0.000000193 0.000000152 20 6 -0.000000780 0.000000456 0.000000160 21 6 -0.000000077 0.000000576 0.000000062 22 6 0.000000406 0.000000159 -0.000000096 23 6 0.000001053 -0.000000749 -0.000000070 24 6 0.000000528 -0.000000583 -0.000000055 25 6 0.000000119 -0.000000930 -0.000000019 26 6 0.000000553 -0.000001223 -0.000000012 27 6 0.000000247 -0.000001544 -0.000000115 28 6 -0.000000510 -0.000001373 0.000000025 29 6 -0.000000951 -0.000001104 0.000000072 30 6 -0.000000648 -0.000000701 0.000000066 31 6 -0.000000867 -0.000001713 -0.000000010 32 1 0.000001179 0.000001432 -0.000000051 33 1 -0.000000669 0.000002376 0.000000068 34 1 0.000000664 -0.000000609 -0.000000092 35 1 -0.000001612 -0.000001429 0.000000148 36 1 -0.000000405 0.000000921 0.000000037 37 1 0.000001652 -0.000001078 -0.000000138 38 1 0.000001169 -0.000001273 -0.000000134 39 1 0.000000595 -0.000001772 -0.000000092 40 1 -0.000001555 -0.000001009 0.000000118 41 1 -0.000000974 -0.000000524 0.000000093 42 1 -0.000000238 0.000001917 0.000000050 43 1 0.000000668 0.000002092 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002376 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 0.000000223 RMS 0.000000066 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 53 DE= 1.55D-11 DEPred=-1.97D-11 R=-7.84D-01 Trust test=-7.84D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00145 0.00193 0.00310 0.01021 0.01091 Eigenvalues --- 0.01211 0.01451 0.01500 0.01592 0.01801 Eigenvalues --- 0.01885 0.01890 0.01980 0.02036 0.02094 Eigenvalues --- 0.02100 0.02151 0.02157 0.02179 0.02187 Eigenvalues --- 0.02203 0.02212 0.02225 0.02265 0.02369 Eigenvalues --- 0.02470 0.02503 0.02551 0.02566 0.02666 Eigenvalues --- 0.02848 0.03241 0.05028 0.05073 0.05350 Eigenvalues --- 0.05503 0.05922 0.06496 0.06613 0.06842 Eigenvalues --- 0.07726 0.08314 0.09137 0.10112 0.12226 Eigenvalues --- 0.12988 0.15270 0.15845 0.15961 0.15986 Eigenvalues --- 0.15999 0.16003 0.16009 0.16035 0.16157 Eigenvalues --- 0.16599 0.17706 0.18298 0.20176 0.20928 Eigenvalues --- 0.22005 0.22390 0.22805 0.22965 0.23841 Eigenvalues --- 0.23898 0.24313 0.24536 0.24674 0.24984 Eigenvalues --- 0.25005 0.25265 0.25576 0.25991 0.28042 Eigenvalues --- 0.29068 0.30204 0.30613 0.31192 0.32443 Eigenvalues --- 0.32750 0.33317 0.34407 0.34868 0.35025 Eigenvalues --- 0.35109 0.35182 0.35270 0.35367 0.35409 Eigenvalues --- 0.35445 0.35535 0.35625 0.35701 0.35780 Eigenvalues --- 0.35989 0.36090 0.36429 0.40358 0.41217 Eigenvalues --- 0.42137 0.42560 0.43901 0.45817 0.46589 Eigenvalues --- 0.46674 0.47880 0.48249 0.49051 0.49922 Eigenvalues --- 0.50857 0.51211 0.51921 0.52476 0.53400 Eigenvalues --- 0.55560 0.56652 0.57046 0.58210 0.60916 Eigenvalues --- 0.64395 0.67296 1.28496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.11007135D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38369 0.61631 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 -0.00000 0.00000 3.23951 R3 2.53807 0.00000 -0.00000 0.00000 -0.00000 2.53807 R4 2.55200 0.00000 -0.00000 0.00000 -0.00000 2.55200 R5 1.84815 0.00000 -0.00000 0.00000 -0.00000 1.84815 R6 2.59916 0.00000 0.00000 -0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 0.00000 0.00000 2.55987 R10 2.49623 0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53272 0.00000 -0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 -0.00000 0.00000 2.60223 R15 2.19195 -0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 -0.00000 0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 -0.00000 0.00000 2.05248 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 -0.00001 0.00000 -0.00000 2.97855 R22 2.77333 -0.00000 0.00000 -0.00000 0.00000 2.77334 R23 2.79124 -0.00000 0.00000 -0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 -0.00000 0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99717 R26 2.54527 -0.00000 -0.00000 0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 0.00000 -0.00000 0.00000 2.73388 R29 2.55681 0.00000 -0.00000 0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 0.00000 -0.00000 2.05740 R31 2.52912 0.00000 -0.00000 0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 -0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 -0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 -0.00000 0.00000 0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 -0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 -0.00000 0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27728 0.00000 -0.00000 0.00000 0.00000 2.27729 A8 1.94943 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 -0.00000 0.00000 2.14411 A15 1.92440 0.00000 0.00000 -0.00000 0.00000 1.92440 A16 1.89002 -0.00000 -0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 -0.00000 -0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 -0.00000 0.00000 -0.00000 1.90564 A21 1.97542 0.00000 -0.00000 0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 -0.00000 0.00000 2.11435 A25 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 0.00000 -0.00000 0.00000 2.02454 A27 2.16552 -0.00000 0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 -0.00000 0.00000 -0.00000 1.95272 A29 2.07615 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09809 0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 -0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 0.00000 -0.00000 0.00000 2.10185 A34 2.10759 -0.00000 0.00000 -0.00000 0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 -0.00000 0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 -0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 -0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 -0.00000 0.00000 2.11885 A41 2.05895 0.00000 0.00000 -0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 -0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 0.00000 -0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12945 A47 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A48 1.94661 -0.00000 -0.00000 -0.00000 -0.00000 1.94661 A49 1.99233 -0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 0.00000 -0.00000 2.10238 A54 2.24897 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 -0.00000 0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20791 0.00000 0.00000 -0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 -0.00000 0.00000 2.11825 A59 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07706 0.00000 -0.00000 0.00000 -0.00000 2.07706 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 -0.00000 0.00000 2.09549 A67 2.09703 0.00000 -0.00000 0.00000 -0.00000 2.09703 A68 2.09245 -0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 -0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 0.00000 -0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D1 0.00666 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13244 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 -0.00000 0.00000 3.12291 D5 -0.84934 -0.00000 -0.00001 0.00001 0.00000 -0.84934 D6 1.68032 0.00000 -0.00000 0.00001 0.00000 1.68032 D7 2.90251 0.00000 -0.00000 0.00000 0.00000 2.90251 D8 -0.00796 -0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11802 0.00000 0.00000 -0.00000 -0.00000 3.11802 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 0.00000 0.00000 -0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 -0.00000 0.00000 0.00000 -3.11981 D19 0.01966 -0.00000 -0.00000 0.00000 0.00000 0.01966 D20 -0.84166 -0.00000 0.00001 -0.00001 -0.00000 -0.84166 D21 -2.99531 -0.00000 0.00001 -0.00001 -0.00000 -2.99532 D22 1.21493 -0.00000 0.00001 -0.00001 -0.00000 1.21493 D23 2.27162 -0.00000 0.00001 -0.00001 -0.00001 2.27162 D24 0.11797 -0.00000 0.00001 -0.00001 -0.00001 0.11796 D25 -1.95498 -0.00000 0.00001 -0.00002 -0.00001 -1.95498 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 0.00000 -0.00000 0.00000 1.17678 D31 -1.31006 -0.00000 -0.00000 0.00000 0.00000 -1.31005 D32 -2.61581 -0.00000 -0.00000 0.00000 -0.00000 -2.61581 D33 -2.99542 -0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 0.00000 -0.00000 0.00000 0.00000 0.80093 D35 -0.50482 -0.00000 -0.00000 0.00000 -0.00000 -0.50482 D36 -0.89807 -0.00000 0.00000 0.00000 0.00000 -0.89807 D37 2.89829 0.00000 -0.00000 0.00000 0.00000 2.89829 D38 1.59253 -0.00000 -0.00000 0.00000 -0.00000 1.59253 D39 -0.03306 -0.00000 -0.00000 -0.00000 -0.00000 -0.03306 D40 -2.58384 0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44363 0.00000 0.00000 -0.00000 -0.00000 2.44362 D42 -0.10715 0.00000 -0.00000 -0.00000 -0.00000 -0.10715 D43 0.08073 -0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39861 -0.00000 0.00000 -0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 -0.00000 0.00000 0.19780 D47 -2.87879 0.00000 -0.00001 0.00000 -0.00001 -2.87880 D48 0.27921 0.00000 -0.00001 0.00000 -0.00001 0.27920 D49 -0.25760 -0.00000 -0.00001 0.00000 -0.00000 -0.25760 D50 2.90040 -0.00000 -0.00001 0.00000 -0.00000 2.90040 D51 2.30481 -0.00000 -0.00001 0.00001 -0.00001 2.30480 D52 -0.82037 -0.00000 -0.00001 0.00000 -0.00001 -0.82038 D53 0.02712 0.00000 0.00002 -0.00001 0.00001 0.02713 D54 3.06911 0.00000 0.00001 -0.00001 0.00001 3.06911 D55 -2.54457 0.00000 0.00001 -0.00001 0.00001 -2.54457 D56 0.49742 0.00000 0.00001 -0.00000 0.00001 0.49742 D57 1.18260 -0.00000 0.00002 -0.00001 0.00001 1.18261 D58 -2.05860 -0.00000 0.00001 -0.00001 0.00001 -2.05859 D59 -0.23421 -0.00000 0.00001 -0.00000 0.00000 -0.23421 D60 -2.57214 -0.00000 0.00000 -0.00000 0.00000 -2.57214 D61 2.28111 -0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05682 -0.00000 -0.00000 0.00000 -0.00000 -0.05682 D63 3.12940 0.00000 0.00000 -0.00000 0.00000 3.12940 D64 -0.20668 -0.00000 0.00000 -0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91832 -0.00000 0.00000 -0.00000 0.00000 2.91833 D67 -2.84725 -0.00000 0.00000 -0.00000 0.00000 -2.84725 D68 0.46481 0.00000 0.00001 -0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 -0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00001 -0.00000 0.00000 -2.48588 D71 -0.25182 0.00000 -0.00000 0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 0.00000 -0.00000 2.70798 D73 2.79025 -0.00000 -0.00001 0.00000 -0.00000 2.79024 D74 -0.24871 -0.00000 -0.00000 0.00000 -0.00000 -0.24871 D75 -0.05472 -0.00000 -0.00002 -0.00000 -0.00002 -0.05474 D76 3.07020 -0.00000 -0.00002 -0.00000 -0.00002 3.07018 D77 1.28109 -0.00000 -0.00002 -0.00000 -0.00002 1.28107 D78 -1.87717 -0.00000 -0.00002 -0.00000 -0.00002 -1.87720 D79 -2.67216 -0.00000 -0.00002 -0.00000 -0.00002 -2.67218 D80 0.45276 -0.00000 -0.00002 -0.00000 -0.00002 0.45274 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95248 -0.00000 -0.00002 -0.00000 -0.00002 -2.95250 D86 0.18968 -0.00000 -0.00002 -0.00000 -0.00002 0.18967 D87 0.19966 -0.00000 -0.00002 -0.00000 -0.00002 0.19964 D88 -2.94136 -0.00000 -0.00002 -0.00000 -0.00002 -2.94138 D89 -3.13206 -0.00000 -0.00000 0.00000 -0.00000 -3.13206 D90 0.02180 -0.00000 -0.00000 -0.00000 -0.00000 0.02180 D91 0.00896 0.00000 -0.00000 0.00000 -0.00000 0.00896 D92 -3.12036 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13405 0.00000 0.00000 -0.00000 0.00000 3.13405 D94 -0.00636 -0.00000 0.00000 -0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D102 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D105 0.00335 0.00000 -0.00000 0.00000 0.00000 0.00335 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 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 0.000025 0.000004 NO Predicted change in Energy=-3.635680D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721852 5.243742 7.310639 2 9 0 -1.084171 8.017505 3.886664 3 9 0 3.938012 9.708400 4.055866 4 8 0 3.114085 5.633785 4.849449 5 1 0 3.284111 5.418554 3.910702 6 7 0 5.213015 7.482200 0.928321 7 7 0 4.354722 6.046536 2.436309 8 7 0 4.959634 7.083850 3.063267 9 7 0 2.065446 7.505609 8.473205 10 7 0 -0.534450 9.408740 15.376959 11 6 0 4.530741 6.334524 1.159206 12 6 0 5.460300 7.926961 2.149602 13 6 0 4.959982 7.156819 4.514376 14 6 0 3.561070 6.918528 5.052943 15 6 0 2.448763 8.030809 4.953238 16 6 0 1.090575 7.559656 4.614042 17 6 0 0.150201 8.435736 4.211152 18 6 0 0.392224 9.854544 4.357353 19 6 0 1.681735 10.263500 4.334155 20 6 0 2.691188 9.395239 4.469503 21 6 0 3.116231 7.540160 6.305740 22 6 0 2.335010 6.873579 7.367702 23 6 0 1.062636 5.467361 8.877216 24 6 0 1.343739 6.721193 9.345029 25 6 0 0.941891 7.282060 10.649756 26 6 0 0.408252 6.470589 11.658908 27 6 0 0.024781 7.012430 12.875029 28 6 0 0.177352 8.385451 13.100739 29 6 0 0.716005 9.205967 12.103634 30 6 0 1.093875 8.652893 10.890207 31 6 0 -0.216230 8.951387 14.359609 32 1 0 4.154018 5.693310 0.375731 33 1 0 5.983950 8.833260 2.413891 34 1 0 0.855408 6.507592 4.707241 35 1 0 -0.445326 10.491076 4.637835 36 1 0 3.761076 8.313006 6.711187 37 1 0 0.503700 4.675692 9.354138 38 1 0 0.298468 5.402885 11.505262 39 1 0 -0.386114 6.376939 13.651054 40 1 0 0.834810 10.268845 12.280663 41 1 0 1.511406 9.282094 10.113457 42 1 0 5.357501 8.124320 4.806921 43 1 0 5.603526 6.368674 4.913100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224092 0.000000 3 F 5.952990 5.301894 0.000000 4 O 2.854453 4.922847 4.232152 0.000000 5 H 3.745769 5.083012 4.341825 0.977998 0.000000 6 N 7.611366 6.978029 4.045137 4.816367 4.107786 7 N 5.597819 5.964043 4.025650 2.744593 1.927280 8 N 5.648841 6.170679 2.986173 2.949438 2.509729 9 N 2.566254 5.587350 5.279364 4.211291 5.163078 10 N 9.354337 11.587261 12.176201 11.763952 12.727059 11 C 6.849802 6.465190 4.486090 4.014454 3.156551 12 C 6.914619 6.771682 3.020716 4.248830 3.758907 13 C 4.686623 6.137311 2.786614 2.416452 2.488882 14 C 3.359289 4.913881 2.986576 1.375416 1.905609 15 C 3.722027 3.690445 2.416082 2.489809 2.934035 16 C 3.610208 2.338424 3.610617 2.803388 3.144933 17 C 4.718658 1.343088 3.998912 4.128312 4.360625 18 C 5.634652 2.403332 3.561582 5.046334 5.314181 19 C 5.836011 3.590958 2.340164 4.873541 5.120588 20 C 5.123142 4.060934 1.350458 3.804173 4.059290 21 C 2.868388 4.870643 3.230870 2.398969 3.203998 22 C 1.742294 5.011686 4.644791 2.913013 3.868946 23 C 1.714274 6.001469 7.035597 4.523168 5.440919 24 C 2.542552 6.113012 6.605218 4.952456 5.915557 25 C 3.989083 7.098255 7.638276 6.409275 7.373839 26 C 4.705119 8.063998 8.986039 7.374992 8.331389 27 C 6.080357 9.112116 10.017947 8.709442 9.670720 28 C 6.766171 9.307309 9.884457 9.180405 10.144516 29 C 6.299505 8.495392 8.683337 8.434125 9.384232 30 C 4.982969 7.361877 7.477395 7.048902 7.998224 31 C 8.196998 10.550263 11.135436 10.608517 11.572077 32 H 7.362778 6.720652 5.450780 4.593382 3.650788 33 H 7.418103 7.265869 2.765468 4.940112 4.603237 34 H 3.020881 2.591361 4.491315 2.425981 2.778323 35 H 6.274954 2.662881 4.490537 6.025567 6.337815 36 H 3.733384 5.616197 3.004857 3.326093 4.055622 37 H 2.445907 6.601691 8.074301 5.293796 6.157396 38 H 4.432404 8.172574 9.342229 7.230550 8.160370 39 H 6.777058 9.925827 11.039218 9.501153 10.452918 40 H 7.123177 8.900014 8.808590 9.049962 9.979011 41 H 4.920199 6.863611 6.539462 6.602160 7.519547 42 H 5.271079 6.507951 2.255736 3.352236 3.524674 43 H 4.699048 6.964015 3.829171 2.596426 2.699485 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175146 6.619199 6.149930 0.000000 10 N 15.668696 14.236181 13.682729 7.618608 0.000000 11 C 1.354978 1.320950 2.090666 7.806644 15.402969 12 C 1.323061 2.200114 1.340256 7.189612 14.597796 13 C 3.609666 2.432576 1.452942 4.916536 12.379646 14 C 4.478745 2.870022 2.437647 3.778855 11.382431 15 C 4.913453 3.728934 3.282255 3.579516 10.929420 16 C 5.530374 4.205556 4.195344 3.980758 11.040843 17 C 6.108870 5.151344 5.126001 4.764283 11.229012 18 C 6.373877 5.821746 5.496603 5.025675 11.067483 19 C 5.639616 5.341298 4.740248 4.988479 11.295379 20 C 4.749663 4.256176 3.530704 4.471228 11.374423 21 C 5.772045 4.328657 3.757657 2.408993 9.955203 22 C 7.079474 5.392761 5.045892 1.301639 8.877446 23 C 9.190765 7.256622 7.183428 2.307229 7.767355 24 C 9.294697 7.566478 7.257186 1.377042 6.865471 25 C 10.620210 8.979680 8.586988 2.459619 5.389694 26 C 11.800619 10.040458 9.745575 3.737147 4.831699 27 C 13.033122 11.342320 10.983103 4.876842 3.509230 28 C 13.203845 11.689782 11.194429 5.074750 2.595180 29 C 12.168899 10.801826 10.209800 4.229920 3.509902 30 C 10.843294 9.428394 8.869441 2.846421 4.832565 31 C 14.561412 13.095681 12.565215 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556614 16.150015 33 H 2.150959 3.228113 2.128696 7.337071 14.521082 34 H 5.849687 4.197012 4.458632 4.079548 11.144112 35 H 7.404772 6.902254 6.580430 5.470562 10.793895 36 H 6.019959 4.874822 4.031711 2.575220 9.733846 37 H 10.052290 8.035294 8.076487 3.350153 7.730063 38 H 11.846856 9.955571 9.788738 4.091091 5.632998 39 H 13.944166 12.180115 11.881834 5.839020 3.491786 40 H 12.482377 11.275149 10.588615 4.862785 3.493093 41 H 10.065200 8.802947 8.150321 2.480582 5.648541 42 H 3.934048 3.307953 2.069108 4.966092 12.169245 43 H 4.155828 2.792450 2.085175 5.146356 12.506362 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054936 3.612949 1.517824 0.000000 15 C 4.648300 4.115885 2.694936 1.576178 0.000000 16 C 5.027084 5.030195 3.891596 2.589792 1.477062 17 C 5.737473 5.718915 4.986137 3.826822 2.449091 18 C 6.304444 5.854497 5.307239 4.375572 2.812551 19 C 5.799481 4.950680 4.520049 3.903510 2.440595 20 C 4.869291 3.899457 3.187470 2.689088 1.467800 21 C 5.471856 4.787249 2.599106 1.467586 1.586037 22 C 6.607362 6.172975 3.887438 2.619800 2.679880 23 C 8.505728 8.405348 6.089167 4.793029 4.887762 24 C 8.792848 8.376999 6.049974 4.835028 4.714234 25 C 10.190594 9.648033 7.335096 6.190038 5.939833 26 C 11.280832 10.866053 8.499030 7.333464 7.180807 27 C 12.570749 12.058856 9.709664 8.584823 8.346709 28 C 12.874723 12.167462 9.904984 8.852594 8.465628 29 C 11.940598 11.100763 8.933487 7.939711 7.450612 30 C 10.577299 9.797491 7.605015 6.570291 6.121300 31 C 14.269981 13.503952 11.266866 10.247661 9.819851 32 H 1.080236 3.137226 4.463162 4.871249 5.415290 33 H 3.151148 1.079554 2.875935 4.062159 4.426032 34 H 5.111416 5.455378 4.160074 2.758439 2.217991 35 H 7.357923 6.902348 6.352154 5.383923 3.811580 36 H 5.944011 4.883078 2.756833 2.175855 2.211829 37 H 9.280393 9.329736 7.031197 5.733943 5.865834 38 H 11.216993 10.979245 8.583617 7.387433 7.379618 39 H 13.424735 12.994865 10.614511 9.476343 9.296441 40 H 12.362265 11.380596 9.328289 8.420039 7.829739 41 H 9.898644 8.991837 6.910802 5.949485 5.391866 42 H 4.146411 2.666620 1.086123 2.177527 2.913917 43 H 3.904325 3.175798 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639224 3.739878 4.070971 3.655339 2.644569 22 C 3.098704 4.144578 4.660769 4.595730 3.858132 23 C 4.749014 5.604992 6.334508 6.635181 6.124405 24 C 4.811377 5.542642 5.966589 6.145814 5.721616 25 C 6.043924 6.588882 6.820129 7.023046 6.761737 26 C 7.161130 7.706975 8.047616 8.346253 8.090298 27 C 8.347412 8.780905 8.986848 9.287705 9.134569 28 C 8.575543 8.889770 8.868551 9.090832 9.046395 29 C 7.677541 7.950136 7.780126 7.900368 7.887783 30 C 6.370670 6.748886 6.679406 6.776537 6.657922 31 C 9.930798 10.168154 10.061364 10.287548 10.318153 32 H 5.552585 6.185621 6.878974 6.532070 5.709914 33 H 5.514331 6.117254 6.007285 4.923622 3.922199 34 H 1.082048 2.112146 3.396917 3.863787 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478093 4.393592 4.389310 3.711922 2.709434 37 H 5.579443 6.380690 7.197277 7.603393 7.135747 38 H 7.264159 7.900899 8.421322 8.772899 8.435988 39 H 9.232931 9.676674 9.953513 10.304656 10.143016 40 H 8.135245 8.303372 7.946469 7.991514 8.076110 41 H 5.778188 6.116077 5.891774 5.864512 5.767053 42 H 4.308446 5.250514 5.277288 4.279118 2.972930 43 H 4.677028 5.874030 6.294268 5.557453 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093730 4.721150 3.028613 2.508382 1.400587 27 C 7.279500 5.973867 4.409862 3.779599 2.421906 28 C 7.451412 6.309434 5.209330 4.270313 2.794514 29 C 6.492424 5.521799 4.950465 3.765376 2.422025 30 C 5.132781 4.136958 3.768385 2.486257 1.400036 31 C 8.829591 7.727411 6.620466 5.705549 4.229764 32 H 6.297052 7.320484 9.048920 9.455290 10.881061 33 H 5.004239 6.457194 8.793360 8.604246 9.780493 34 H 2.955117 3.066141 4.302757 4.668315 5.993394 35 H 4.916757 5.316834 6.744183 6.290504 6.954520 36 H 1.085129 2.129935 4.480062 3.913375 4.952068 37 H 4.931858 3.482863 1.080094 2.211294 2.943432 38 H 6.288303 4.840438 2.737651 2.738089 2.162679 39 H 8.220288 6.865251 5.071068 4.653252 3.404501 40 H 6.953439 6.157566 5.889788 4.632796 3.404733 41 H 4.484251 3.744120 4.035080 2.678957 2.147580 42 H 2.758803 4.154203 6.486339 6.218800 7.371956 43 H 3.081957 4.118640 6.094773 6.157275 7.448109 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914068 13.229630 13.601004 12.716226 11.343625 33 H 11.051741 12.176309 12.170695 11.035455 9.787405 34 H 6.966132 8.225421 8.627683 7.874471 6.548913 35 H 8.135624 8.953956 8.743118 7.664094 6.696284 36 H 6.254268 7.324229 7.326301 6.256861 4.969275 37 H 2.922795 4.252808 5.282597 5.303602 4.304177 38 H 1.084274 2.131150 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407723 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612759 9.734914 9.782103 8.715243 7.447433 43 H 8.515115 9.743157 10.027371 9.145593 7.828181 31 32 33 34 35 31 C 0.000000 32 H 15.008764 0.000000 33 H 13.459434 4.166778 0.000000 34 H 10.014427 5.505076 6.080307 0.000000 35 H 9.845609 7.895446 7.002134 4.191046 0.000000 36 H 8.644354 6.866966 4.866065 3.964622 5.170744 37 H 6.622281 9.745366 9.771670 5.007316 7.547374 38 H 4.583021 11.782023 11.258117 6.909677 8.579304 39 H 2.675573 14.046862 13.148576 9.030516 9.907963 40 H 2.676266 13.178774 11.221753 8.456014 7.752480 41 H 4.596075 10.709159 8.915627 6.111903 5.939097 42 H 11.090733 5.195540 2.573252 4.784620 6.269205 43 H 11.391949 4.810916 3.530574 4.754608 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591024 2.279970 0.000000 39 H 8.313199 4.706325 2.453947 0.000000 40 H 6.588429 6.321198 4.956458 4.302971 0.000000 41 H 4.192324 4.776083 4.296114 4.955310 2.475529 42 H 2.492069 7.491969 8.824272 10.689300 8.995028 43 H 3.226169 6.971171 8.516629 10.593757 9.603799 41 42 43 41 H 0.000000 42 H 6.655239 0.000000 43 H 7.230295 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257195 0.0643491 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7262743886 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6921306934 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3327 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2446 2224. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001393 -0.000000297 -0.000000072 2 9 -0.000000161 -0.000001713 0.000000013 3 9 -0.000001312 0.000001115 0.000000139 4 8 0.000001189 0.000000620 -0.000000132 5 1 0.000001260 0.000000814 -0.000000021 6 7 0.000000116 0.000002075 -0.000000032 7 7 0.000000983 0.000001538 -0.000000020 8 7 0.000000302 0.000001736 -0.000000042 9 7 -0.000000025 -0.000000064 -0.000000035 10 7 -0.000001203 -0.000001866 0.000000161 11 6 0.000000730 0.000001580 0.000000015 12 6 -0.000000115 0.000002070 0.000000144 13 6 0.000000355 0.000001773 -0.000000068 14 6 0.000000328 0.000000670 -0.000000011 15 6 -0.000000166 0.000000512 -0.000000029 16 6 0.000000037 -0.000000529 0.000000000 17 6 -0.000000590 -0.000001119 0.000000011 18 6 -0.000001279 -0.000000936 0.000000080 19 6 -0.000001326 -0.000000147 0.000000112 20 6 -0.000001015 0.000000414 0.000000048 21 6 0.000000075 0.000000616 0.000000023 22 6 0.000000373 0.000000031 -0.000000035 23 6 0.000001253 -0.000000723 -0.000000121 24 6 0.000000443 -0.000000630 -0.000000047 25 6 0.000000154 -0.000000848 -0.000000042 26 6 0.000000622 -0.000001240 -0.000000019 27 6 0.000000316 -0.000001306 0.000000042 28 6 -0.000000585 -0.000001378 0.000000146 29 6 -0.000001121 -0.000001144 0.000000176 30 6 -0.000000690 -0.000000765 0.000000054 31 6 -0.000000715 -0.000001909 -0.000000374 32 1 0.000001147 0.000001443 -0.000000077 33 1 -0.000000656 0.000002403 0.000000095 34 1 0.000000641 -0.000000678 -0.000000046 35 1 -0.000001696 -0.000001378 0.000000092 36 1 -0.000000400 0.000000916 0.000000068 37 1 0.000001666 -0.000001061 -0.000000148 38 1 0.000001269 -0.000001306 -0.000000103 39 1 0.000000689 -0.000001774 -0.000000101 40 1 -0.000001658 -0.000001021 0.000000061 41 1 -0.000001049 -0.000000509 0.000000038 42 1 -0.000000292 0.000001939 0.000000070 43 1 0.000000713 0.000002077 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002403 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 0.000000343 RMS 0.000000086 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 54 DE= -4.05D-11 DEPred=-3.64D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00163 0.00263 0.00489 0.00955 0.01085 Eigenvalues --- 0.01213 0.01371 0.01498 0.01599 0.01803 Eigenvalues --- 0.01882 0.01890 0.01953 0.02017 0.02091 Eigenvalues --- 0.02099 0.02121 0.02152 0.02159 0.02187 Eigenvalues --- 0.02201 0.02213 0.02227 0.02261 0.02356 Eigenvalues --- 0.02471 0.02506 0.02545 0.02575 0.02662 Eigenvalues --- 0.02867 0.03261 0.04446 0.05030 0.05397 Eigenvalues --- 0.05551 0.05878 0.06483 0.06629 0.06745 Eigenvalues --- 0.07561 0.08295 0.09069 0.10062 0.12227 Eigenvalues --- 0.12979 0.14971 0.15819 0.15895 0.15960 Eigenvalues --- 0.15985 0.15999 0.16003 0.16009 0.16148 Eigenvalues --- 0.16561 0.17606 0.18275 0.20268 0.20941 Eigenvalues --- 0.21989 0.22225 0.22814 0.22957 0.23841 Eigenvalues --- 0.23879 0.24268 0.24431 0.24549 0.24980 Eigenvalues --- 0.25004 0.25239 0.25576 0.25990 0.27712 Eigenvalues --- 0.29001 0.29866 0.30410 0.31192 0.32386 Eigenvalues --- 0.32909 0.33315 0.34244 0.34849 0.35017 Eigenvalues --- 0.35068 0.35159 0.35268 0.35373 0.35413 Eigenvalues --- 0.35454 0.35487 0.35627 0.35708 0.35782 Eigenvalues --- 0.35990 0.36053 0.36533 0.40220 0.40998 Eigenvalues --- 0.42127 0.42559 0.44075 0.45800 0.46227 Eigenvalues --- 0.46662 0.47859 0.48355 0.48741 0.49880 Eigenvalues --- 0.50373 0.51071 0.51817 0.52405 0.53419 Eigenvalues --- 0.55376 0.56617 0.57045 0.58088 0.60937 Eigenvalues --- 0.64392 0.67334 1.28453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.70438378D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63391685D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 0.00000 0.00001 0.00001 2.97855 R22 2.77334 0.00000 0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 -0.00000 0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 -0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 0.00000 -0.00000 -0.00000 2.27728 A8 1.94944 -0.00000 0.00000 -0.00000 -0.00000 1.94943 A9 2.00039 -0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92440 -0.00000 0.00000 0.00000 0.00000 1.92440 A16 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 -0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 -0.00000 -0.00000 2.02453 A27 2.16552 0.00000 0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07615 A30 2.09336 0.00000 0.00000 0.00001 0.00001 2.09336 A31 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09810 A32 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 -0.00000 0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 0.00000 -0.00000 -0.00000 2.05894 A42 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12945 0.00000 0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A48 1.94661 0.00000 0.00000 0.00000 0.00000 1.94661 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 0.00000 -0.00000 -0.00000 2.24897 A55 1.99704 0.00000 0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 0.00000 -0.00000 -0.00000 2.20791 A58 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07706 -0.00000 0.00000 0.00000 0.00000 2.07706 A61 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09703 0.00000 0.00000 -0.00000 -0.00000 2.09703 A68 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00666 D2 3.13245 -0.00000 0.00000 -0.00001 -0.00001 3.13244 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00768 D4 3.12291 0.00000 0.00000 -0.00000 -0.00000 3.12291 D5 -0.84934 0.00000 0.00000 -0.00000 -0.00000 -0.84934 D6 1.68032 -0.00000 0.00000 -0.00001 -0.00001 1.68032 D7 2.90251 -0.00000 0.00000 -0.00001 -0.00001 2.90250 D8 -0.00796 -0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11802 -0.00000 0.00000 0.00000 0.00000 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 -0.00000 -0.00000 3.13526 D18 -3.11981 0.00000 0.00000 -0.00001 -0.00001 -3.11982 D19 0.01966 0.00000 0.00000 -0.00001 -0.00001 0.01966 D20 -0.84166 0.00000 0.00000 0.00001 0.00001 -0.84165 D21 -2.99532 0.00000 0.00000 0.00001 0.00001 -2.99531 D22 1.21493 0.00000 0.00000 0.00001 0.00001 1.21493 D23 2.27162 0.00000 0.00000 0.00002 0.00002 2.27163 D24 0.11796 0.00000 0.00000 0.00002 0.00002 0.11798 D25 -1.95498 -0.00000 0.00000 0.00002 0.00002 -1.95497 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 0.00001 0.00001 -3.13041 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17678 0.00000 0.00000 0.00000 0.00000 1.17678 D31 -1.31005 0.00000 0.00000 0.00000 0.00000 -1.31005 D32 -2.61581 0.00000 0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 -0.00000 -0.00000 0.80093 D35 -0.50482 0.00000 0.00000 0.00000 0.00000 -0.50482 D36 -0.89807 0.00000 0.00000 0.00000 0.00000 -0.89807 D37 2.89829 0.00000 0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 0.00000 0.00000 0.00000 0.00000 1.59253 D39 -0.03306 -0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 -0.00000 0.00000 0.00001 0.00001 -2.58383 D41 2.44362 -0.00000 0.00000 0.00000 0.00000 2.44363 D42 -0.10715 -0.00000 0.00000 0.00001 0.00001 -0.10714 D43 0.08074 0.00000 0.00000 -0.00000 -0.00000 0.08073 D44 2.67714 0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 0.00000 -0.00001 -0.00001 -2.39861 D46 0.19780 0.00000 0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 -0.00000 0.00000 0.00001 0.00001 -2.87879 D48 0.27920 0.00000 0.00000 0.00001 0.00001 0.27921 D49 -0.25760 0.00000 0.00000 0.00001 0.00001 -0.25759 D50 2.90040 0.00000 0.00000 0.00001 0.00001 2.90041 D51 2.30480 0.00000 0.00000 0.00002 0.00002 2.30482 D52 -0.82038 0.00000 0.00000 0.00002 0.00002 -0.82036 D53 0.02713 -0.00000 0.00000 -0.00002 -0.00002 0.02711 D54 3.06911 -0.00000 0.00000 -0.00002 -0.00002 3.06910 D55 -2.54457 0.00000 0.00000 -0.00001 -0.00001 -2.54458 D56 0.49742 0.00000 0.00000 -0.00001 -0.00001 0.49741 D57 1.18261 0.00000 0.00000 -0.00002 -0.00002 1.18259 D58 -2.05859 0.00000 0.00000 -0.00002 -0.00002 -2.05861 D59 -0.23421 0.00000 0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57214 0.00000 0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05682 0.00000 0.00000 0.00000 0.00000 -0.05682 D63 3.12940 0.00000 0.00000 -0.00000 -0.00000 3.12940 D64 -0.20668 0.00000 0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 0.00000 -0.00000 -0.00000 2.91832 D67 -2.84725 -0.00000 0.00000 -0.00000 -0.00000 -2.84725 D68 0.46482 -0.00000 0.00000 -0.00001 -0.00001 0.46481 D69 0.48524 -0.00000 0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 0.00000 -0.00000 -0.00000 -2.48589 D71 -0.25182 -0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00000 0.00000 2.70798 D73 2.79024 0.00000 0.00000 0.00001 0.00001 2.79025 D74 -0.24871 0.00000 0.00000 0.00001 0.00001 -0.24871 D75 -0.05474 0.00000 0.00000 0.00005 0.00005 -0.05469 D76 3.07018 0.00000 0.00000 0.00004 0.00004 3.07023 D77 1.28107 0.00000 0.00000 0.00005 0.00005 1.28112 D78 -1.87720 0.00000 0.00000 0.00004 0.00004 -1.87715 D79 -2.67218 0.00000 0.00000 0.00005 0.00005 -2.67213 D80 0.45274 0.00000 0.00000 0.00004 0.00004 0.45278 D81 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D83 -3.12191 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95250 0.00000 0.00000 0.00004 0.00004 -2.95246 D86 0.18967 0.00000 0.00000 0.00004 0.00004 0.18970 D87 0.19964 0.00000 0.00000 0.00004 0.00004 0.19968 D88 -2.94138 0.00000 0.00000 0.00004 0.00004 -2.94134 D89 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13206 D90 0.02180 0.00000 0.00000 0.00000 0.00000 0.02180 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12036 D93 3.13405 -0.00000 0.00000 -0.00000 -0.00000 3.13405 D94 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D102 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D105 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-5.503254D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721912 5.243712 7.310662 2 9 0 -1.084163 8.017556 3.886724 3 9 0 3.938048 9.708389 4.055890 4 8 0 3.114070 5.633779 4.849437 5 1 0 3.284077 5.418557 3.910685 6 7 0 5.212987 7.482205 0.928303 7 7 0 4.354674 6.046546 2.436283 8 7 0 4.959616 7.083839 3.063247 9 7 0 2.065458 7.505599 8.473205 10 7 0 -0.534531 9.408762 15.376915 11 6 0 4.530688 6.334543 1.159182 12 6 0 5.460295 7.926947 2.149587 13 6 0 4.959983 7.156790 4.514357 14 6 0 3.561076 6.918512 5.052940 15 6 0 2.448782 8.030813 4.953261 16 6 0 1.090585 7.559679 4.614082 17 6 0 0.150219 8.435772 4.211198 18 6 0 0.392263 9.854576 4.357392 19 6 0 1.681779 10.263517 4.334184 20 6 0 2.691220 9.395241 4.469529 21 6 0 3.116262 7.540140 6.305748 22 6 0 2.335041 6.873561 7.367711 23 6 0 1.062686 5.467337 8.877235 24 6 0 1.343761 6.721180 9.345033 25 6 0 0.941893 7.282055 10.649751 26 6 0 0.408305 6.470578 11.658925 27 6 0 0.024814 7.012426 12.875036 28 6 0 0.177311 8.385460 13.100713 29 6 0 0.715913 9.205983 12.103586 30 6 0 1.093805 8.652901 10.890170 31 6 0 -0.216294 8.951403 14.359574 32 1 0 4.153943 5.693347 0.375703 33 1 0 5.983968 8.833231 2.413882 34 1 0 0.855402 6.507620 4.707289 35 1 0 -0.445277 10.491120 4.637877 36 1 0 3.761124 8.312973 6.711194 37 1 0 0.503761 4.675664 9.354163 38 1 0 0.298581 5.402864 11.505304 39 1 0 -0.386040 6.376931 13.651079 40 1 0 0.834661 10.268871 12.280590 41 1 0 1.511297 9.282106 10.113402 42 1 0 5.357520 8.124282 4.806909 43 1 0 5.603522 6.368632 4.913063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224138 0.000000 3 F 5.952994 5.301899 0.000000 4 O 2.854450 4.922842 4.232152 0.000000 5 H 3.745768 5.083000 4.341823 0.977998 0.000000 6 N 7.611371 6.978034 4.045141 4.816371 4.107790 7 N 5.597817 5.964026 4.025642 2.744592 1.927280 8 N 5.648834 6.170673 2.986169 2.949438 2.509730 9 N 2.566254 5.587308 5.279351 4.211293 5.163077 10 N 9.354337 11.587150 12.176180 11.763953 12.727056 11 C 6.849806 6.465181 4.486087 4.014456 3.156554 12 C 6.914619 6.771690 3.020722 4.248833 3.758910 13 C 4.686608 6.137308 2.786611 2.416451 2.488882 14 C 3.359284 4.913878 2.986575 1.375415 1.905608 15 C 3.722044 3.690444 2.416081 2.489812 2.934036 16 C 3.610239 2.338424 3.610620 2.803387 3.144930 17 C 4.718701 1.343088 3.998916 4.128309 4.360615 18 C 5.634699 2.403331 3.561582 5.046333 5.314170 19 C 5.836049 3.590960 2.340163 4.873543 5.120581 20 C 5.123162 4.060935 1.350458 3.804173 4.059286 21 C 2.868387 4.870644 3.230866 2.398970 3.203998 22 C 1.742294 5.011681 4.644786 2.913014 3.868945 23 C 1.714274 6.001481 7.035595 4.523166 5.440917 24 C 2.542552 6.112982 6.605209 4.952456 5.915556 25 C 3.989083 7.098197 7.638262 6.409275 7.373837 26 C 4.705120 8.063976 8.986026 7.374993 8.331389 27 C 6.080357 9.112072 10.017932 8.709444 9.670720 28 C 6.766170 9.307216 9.884438 9.180407 10.144513 29 C 6.299504 8.495261 8.683316 8.434126 9.384226 30 C 4.982967 7.361757 7.477376 7.048902 7.998218 31 C 8.196997 10.550158 11.135416 10.608518 11.572074 32 H 7.362785 6.720638 5.450776 4.593385 3.650790 33 H 7.418101 7.265884 2.765481 4.940115 4.603241 34 H 3.020903 2.591360 4.491320 2.425982 2.778327 35 H 6.275012 2.662879 4.490536 6.025569 6.337807 36 H 3.733378 5.616200 3.004851 3.326093 4.055622 37 H 2.445908 6.601714 8.074302 5.293794 6.157394 38 H 4.432406 8.172598 9.342218 7.230551 8.160373 39 H 6.777059 9.925807 11.039203 9.501155 10.452920 40 H 7.123175 8.899848 8.808567 9.049963 9.979004 41 H 4.920197 6.863455 6.539441 6.602159 7.519539 42 H 5.271063 6.507949 2.255731 3.352235 3.524674 43 H 4.699023 6.964011 3.829168 2.596426 2.699487 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175147 6.619197 6.149932 0.000000 10 N 15.668694 14.236179 13.682739 7.618608 0.000000 11 C 1.354979 1.320950 2.090667 7.806642 15.402961 12 C 1.323061 2.200113 1.340256 7.189617 14.597805 13 C 3.609666 2.432577 1.452942 4.916546 12.379671 14 C 4.478749 2.870020 2.437647 3.778856 11.382434 15 C 4.913460 3.728930 3.282255 3.579496 10.929386 16 C 5.530386 4.205551 4.195344 3.980720 11.040774 17 C 6.108872 5.151327 5.125994 4.764248 11.228928 18 C 6.373867 5.821722 5.496591 5.025653 11.067411 19 C 5.639605 5.341276 4.740237 4.988468 11.295333 20 C 4.749663 4.256163 3.530698 4.471213 11.374390 21 C 5.772046 4.328653 3.757655 2.408994 9.955206 22 C 7.079477 5.392759 5.045891 1.301639 8.877446 23 C 9.190768 7.256619 7.183425 2.307229 7.767354 24 C 9.294698 7.566476 7.257187 1.377042 6.865470 25 C 10.620210 8.979678 8.586992 2.459619 5.389693 26 C 11.800619 10.040456 9.745574 3.737144 4.831699 27 C 13.033122 11.342318 10.983104 4.876840 3.509230 28 C 13.203843 11.689780 11.194436 5.074751 2.595180 29 C 12.168897 10.801823 10.209811 4.229923 3.509902 30 C 10.843292 9.428391 8.869452 2.846425 4.832565 31 C 14.561410 13.095679 12.565223 6.476580 1.159929 32 H 2.151036 2.100246 3.131369 8.556609 16.149999 33 H 2.150959 3.228113 2.128696 7.337079 14.521099 34 H 5.849710 4.197018 4.458640 4.079500 11.144033 35 H 7.404760 6.902230 6.580417 5.470545 10.793814 36 H 6.019959 4.874818 4.031708 2.575231 9.733865 37 H 10.052293 8.035291 8.076482 3.350152 7.730060 38 H 11.846856 9.955569 9.788731 4.091085 5.632998 39 H 13.944166 12.180114 11.881832 5.839017 3.491785 40 H 12.482375 11.275146 10.588631 4.862790 3.493093 41 H 10.065198 8.802943 8.150336 2.480589 5.648542 42 H 3.934048 3.307953 2.069107 4.966102 12.169273 43 H 4.155824 2.792454 2.085175 5.146377 12.506410 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536846 0.000000 14 C 4.054937 3.612953 1.517824 0.000000 15 C 4.648301 4.115894 2.694937 1.576181 0.000000 16 C 5.027087 5.030207 3.891595 2.589791 1.477062 17 C 5.737462 5.718921 4.986134 3.826820 2.449090 18 C 6.304422 5.854495 5.307237 4.375572 2.812551 19 C 5.799461 4.950677 4.520048 3.903514 2.440597 20 C 4.869282 3.899460 3.187469 2.689090 1.467800 21 C 5.471855 4.787251 2.599105 1.467585 1.586036 22 C 6.607362 6.172977 3.887438 2.619799 2.679877 23 C 8.505728 8.405349 6.089161 4.793025 4.887765 24 C 8.792846 8.377002 6.049980 4.835027 4.714221 25 C 10.190590 9.648037 7.335108 6.190039 5.939811 26 C 11.280831 10.866054 8.499031 7.333461 7.180795 27 C 12.570746 12.058858 9.709671 8.584821 8.346692 28 C 12.874716 12.167470 9.905004 8.852596 8.465597 29 C 11.940589 11.100775 8.933518 7.939716 7.450571 30 C 10.577290 9.797501 7.605043 6.570296 6.121262 31 C 14.269973 13.503960 11.266889 10.247663 9.819819 32 H 1.080236 3.137227 4.463163 4.871249 5.415290 33 H 3.151148 1.079554 2.875933 4.062165 4.426043 34 H 5.111433 5.455398 4.160076 2.758438 2.217991 35 H 7.357899 6.902344 6.352154 5.383927 3.811582 36 H 5.944009 4.883078 2.756831 2.175855 2.211828 37 H 9.280394 9.329736 7.031190 5.733939 5.865839 38 H 11.216996 10.979240 8.583605 7.387426 7.379617 39 H 13.424734 12.994864 10.614511 9.476341 9.296429 40 H 12.362252 11.380612 9.328329 8.420046 7.829690 41 H 9.898632 8.991851 6.910841 5.949491 5.391815 42 H 4.146411 2.666620 1.086123 2.177527 2.913916 43 H 3.904325 3.175793 1.092841 2.119792 3.566069 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412487 1.446708 0.000000 19 C 2.781832 2.387772 1.353006 0.000000 20 C 2.439717 2.728370 2.347077 1.338354 0.000000 21 C 2.639220 3.739881 4.070980 3.655350 2.644572 22 C 3.098694 4.144578 4.660779 4.595741 3.858134 23 C 4.749016 5.605007 6.334534 6.635204 6.124413 24 C 4.811349 5.542620 5.966581 6.145813 5.721608 25 C 6.043881 6.588837 6.820099 7.023029 6.761720 26 C 7.161108 7.706960 8.047614 8.346254 8.090290 27 C 8.347378 8.780873 8.986829 9.287695 9.134555 28 C 8.575483 8.889699 8.868493 9.090795 9.046367 29 C 7.677459 7.950033 7.780035 7.900309 7.887743 30 C 6.370591 6.748790 6.679324 6.776485 6.657886 31 C 9.930732 10.168074 10.061297 10.287505 10.318121 32 H 5.552586 6.185606 6.878947 6.532045 5.709903 33 H 5.514346 6.117267 6.007291 4.923628 3.922210 34 H 1.082048 2.112146 3.396916 3.863789 3.430031 35 H 3.309499 2.182001 1.088730 2.160648 3.326696 36 H 3.478090 4.393597 4.389323 3.711937 2.709440 37 H 5.579451 6.380712 7.197311 7.603421 7.135758 38 H 7.264163 7.900919 8.421351 8.772921 8.435990 39 H 9.232911 9.676660 9.953511 10.304657 10.143007 40 H 8.135144 8.303241 7.946347 7.991434 8.076059 41 H 5.778086 6.115949 5.891656 5.864435 5.767003 42 H 4.308444 5.250512 5.277287 4.279119 2.972930 43 H 4.677028 5.874027 6.294267 5.557454 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.889246 2.423843 0.000000 24 C 3.612439 2.217128 1.367465 0.000000 25 C 4.864654 3.588804 2.539608 1.475929 0.000000 26 C 6.093727 4.721147 3.028615 2.508381 1.400587 27 C 7.279498 5.973865 4.409863 3.779599 2.421906 28 C 7.451414 6.309434 5.209329 4.270313 2.794513 29 C 6.492430 5.521801 4.950462 3.765376 2.422025 30 C 5.132787 4.136960 3.768381 2.486257 1.400035 31 C 8.829593 7.727411 6.620465 5.705549 4.229764 32 H 6.297051 7.320484 9.048922 9.455287 10.881053 33 H 5.004242 6.457198 8.793361 8.604251 9.780502 34 H 2.955107 3.066120 4.302744 4.668273 5.993337 35 H 4.916771 5.316850 6.744221 6.290503 6.954493 36 H 1.085129 2.129937 4.480061 3.913382 4.952079 37 H 4.931858 3.482862 1.080094 2.211294 2.943430 38 H 6.288296 4.840433 2.737656 2.738088 2.162678 39 H 8.220284 6.865249 5.071071 4.653252 3.404501 40 H 6.953447 6.157569 5.889784 4.632796 3.404733 41 H 4.484261 3.744124 4.035075 2.678956 2.147580 42 H 2.758800 4.154202 6.486333 6.218804 7.371968 43 H 3.081957 4.118643 6.094766 6.157289 7.448135 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914067 13.229626 13.600991 12.716207 11.343607 33 H 11.051741 12.176313 12.170708 11.035476 9.787425 34 H 6.966098 8.225375 8.627610 7.874378 6.548823 35 H 8.135631 8.953943 8.743056 7.663991 6.696193 36 H 6.254268 7.324233 7.326318 6.256890 4.969304 37 H 2.922800 4.252811 5.282594 5.303596 4.304171 38 H 1.084274 2.131150 3.384658 3.872443 3.401986 39 H 2.146726 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144590 1.083313 42 H 8.612758 9.734920 9.782125 8.715280 7.447467 43 H 8.515123 9.743176 10.027411 9.145650 7.828233 31 32 33 34 35 31 C 0.000000 32 H 15.008749 0.000000 33 H 13.459449 4.166778 0.000000 34 H 10.014350 5.505093 6.080327 0.000000 35 H 9.845535 7.895415 7.002139 4.191045 0.000000 36 H 8.644372 6.866964 4.866066 3.964613 5.170762 37 H 6.622278 9.745370 9.771670 5.007310 7.547421 38 H 4.583021 11.782030 11.258108 6.909670 8.579349 39 H 2.675572 14.046862 13.148575 9.030484 9.907970 40 H 2.676266 13.178748 11.221781 8.455905 7.752336 41 H 4.596075 10.709134 8.915654 6.111794 5.938962 42 H 11.090759 5.195539 2.573252 4.784620 6.269206 43 H 11.391994 4.810918 3.530566 4.754609 7.325204 36 37 38 39 40 36 H 0.000000 37 H 5.552091 0.000000 38 H 6.591011 2.279985 0.000000 39 H 8.313197 4.706331 2.453948 0.000000 40 H 6.588468 6.321190 4.956458 4.302970 0.000000 41 H 4.192370 4.776075 4.296113 4.955309 2.475530 42 H 2.492064 7.491960 8.824255 10.689297 8.995079 43 H 3.226169 6.971160 8.516616 10.593764 9.603872 41 42 43 41 H 0.000000 42 H 6.655288 0.000000 43 H 7.230364 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257208 0.0643494 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7271579266 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6930142097 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000005 0.000010 -0.000006 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1784. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3327 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1784. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2928 1784. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001466 -0.000000147 -0.000000010 2 9 -0.000000230 -0.000001693 -0.000000020 3 9 -0.000001160 0.000001035 0.000000086 4 8 0.000000941 0.000000611 -0.000000154 5 1 0.000001314 0.000000771 -0.000000031 6 7 0.000000245 0.000001989 0.000000095 7 7 0.000000797 0.000001254 0.000000137 8 7 0.000000590 0.000001612 -0.000000110 9 7 0.000000179 -0.000000074 0.000000063 10 7 -0.000001135 -0.000001916 0.000000070 11 6 0.000000910 0.000001858 -0.000000061 12 6 -0.000000440 0.000002402 -0.000000206 13 6 0.000000276 0.000001725 -0.000000012 14 6 0.000000716 0.000001275 0.000000177 15 6 -0.000000398 -0.000000074 -0.000000084 16 6 0.000000090 -0.000000617 -0.000000075 17 6 -0.000000447 -0.000001058 0.000000046 18 6 -0.000001463 -0.000000741 0.000000003 19 6 -0.000001525 -0.000000247 0.000000282 20 6 -0.000000811 0.000000400 0.000000080 21 6 -0.000000093 0.000000661 0.000000023 22 6 0.000000378 0.000000113 -0.000000202 23 6 0.000000847 -0.000000812 -0.000000031 24 6 0.000000612 -0.000000695 -0.000000036 25 6 0.000000100 -0.000001008 -0.000000044 26 6 0.000000528 -0.000001344 0.000000084 27 6 0.000000197 -0.000001836 -0.000000173 28 6 -0.000000514 -0.000001286 0.000000064 29 6 -0.000000832 -0.000000984 -0.000000134 30 6 -0.000000663 -0.000000490 0.000000095 31 6 -0.000000862 -0.000001737 0.000000008 32 1 0.000001179 0.000001439 0.000000026 33 1 -0.000000660 0.000002313 0.000000072 34 1 0.000000697 -0.000000626 -0.000000073 35 1 -0.000001660 -0.000001454 0.000000101 36 1 -0.000000416 0.000000865 0.000000023 37 1 0.000001657 -0.000001028 -0.000000145 38 1 0.000001178 -0.000001216 -0.000000123 39 1 0.000000601 -0.000001783 -0.000000112 40 1 -0.000001547 -0.000000992 0.000000104 41 1 -0.000000987 -0.000000537 0.000000157 42 1 -0.000000208 0.000001915 0.000000054 43 1 0.000000551 0.000002156 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002402 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 0.000000293 RMS 0.000000093 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 55 DE= 7.91D-11 DEPred=-5.50D-11 R=-1.44D+00 Trust test=-1.44D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00164 0.00219 0.00307 0.01031 0.01091 Eigenvalues --- 0.01218 0.01458 0.01491 0.01594 0.01801 Eigenvalues --- 0.01882 0.01891 0.01969 0.02039 0.02096 Eigenvalues --- 0.02101 0.02151 0.02156 0.02180 0.02187 Eigenvalues --- 0.02204 0.02212 0.02229 0.02270 0.02368 Eigenvalues --- 0.02471 0.02501 0.02546 0.02561 0.02666 Eigenvalues --- 0.02838 0.03255 0.05066 0.05100 0.05375 Eigenvalues --- 0.05485 0.05946 0.06496 0.06656 0.06901 Eigenvalues --- 0.07754 0.08294 0.09127 0.10140 0.12172 Eigenvalues --- 0.12995 0.15240 0.15840 0.15941 0.15964 Eigenvalues --- 0.15990 0.16001 0.16009 0.16012 0.16145 Eigenvalues --- 0.16571 0.17707 0.18296 0.20044 0.20920 Eigenvalues --- 0.21996 0.22349 0.22803 0.22953 0.23848 Eigenvalues --- 0.23900 0.24325 0.24573 0.24714 0.24990 Eigenvalues --- 0.25007 0.25274 0.25573 0.25993 0.28081 Eigenvalues --- 0.29026 0.30109 0.30648 0.31053 0.32442 Eigenvalues --- 0.32617 0.33334 0.34406 0.34878 0.35028 Eigenvalues --- 0.35119 0.35173 0.35270 0.35370 0.35400 Eigenvalues --- 0.35443 0.35495 0.35617 0.35705 0.35780 Eigenvalues --- 0.35984 0.36052 0.36387 0.40302 0.41285 Eigenvalues --- 0.42120 0.42557 0.43974 0.45815 0.46630 Eigenvalues --- 0.46700 0.47889 0.48270 0.49013 0.49933 Eigenvalues --- 0.50795 0.51256 0.51871 0.52519 0.53407 Eigenvalues --- 0.55618 0.56653 0.57021 0.58157 0.60954 Eigenvalues --- 0.64406 0.67232 1.28426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.51372876D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54137 0.45863 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 -0.00000 0.00000 3.23951 R3 2.53807 0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 -0.00000 0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 0.00000 0.00000 -0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 -0.00000 0.00000 0.00000 2.86827 R19 2.05247 0.00000 0.00000 -0.00000 0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 -0.00000 0.00000 -0.00000 2.97855 R22 2.77333 -0.00000 0.00000 0.00000 0.00000 2.77333 R23 2.79124 -0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 -0.00000 0.00000 2.99717 R26 2.54527 0.00000 -0.00000 0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 0.00000 -0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 -0.00000 0.00000 -0.00000 0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 0.00000 -0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 0.00000 0.00000 -0.00000 0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27728 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94943 0.00000 0.00000 -0.00000 0.00000 1.94943 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 -0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92440 0.00000 -0.00000 0.00000 0.00000 1.92440 A16 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 0.00000 -0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 -0.00000 -0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 -0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 -0.00000 0.00000 2.11434 A25 2.11269 -0.00000 0.00000 -0.00000 0.00000 2.11269 A26 2.02453 0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 -0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 0.00000 -0.00000 -0.00000 -0.00000 1.95272 A29 2.07615 0.00000 0.00000 -0.00000 0.00000 2.07615 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09810 0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00000 2.11885 A41 2.05894 -0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 0.00000 0.00000 -0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 -0.00000 0.00000 2.12945 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94661 -0.00000 -0.00000 -0.00000 -0.00000 1.94661 A49 1.99233 -0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 -0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 0.00000 0.00000 2.10238 A54 2.24897 0.00000 0.00000 -0.00000 0.00000 2.24897 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 0.00000 -0.00000 2.07819 A57 2.20791 -0.00000 0.00000 -0.00000 -0.00000 2.20791 A58 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 0.00000 0.00000 2.08788 A60 2.07706 0.00000 -0.00000 0.00000 0.00000 2.07706 A61 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 0.00000 -0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 A68 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 0.00000 -0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00666 0.00000 0.00000 0.00000 0.00000 0.00666 D2 3.13244 0.00000 0.00000 0.00000 0.00000 3.13244 D3 -0.00768 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 -0.00000 0.00000 3.12291 D5 -0.84934 0.00000 0.00000 0.00001 0.00001 -0.84933 D6 1.68032 0.00000 0.00000 0.00001 0.00001 1.68033 D7 2.90250 0.00000 0.00000 0.00001 0.00001 2.90251 D8 -0.00796 -0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11802 0.00000 -0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13526 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11982 -0.00000 0.00000 0.00000 0.00001 -3.11981 D19 0.01966 0.00000 0.00000 0.00000 0.00001 0.01966 D20 -0.84165 -0.00000 -0.00000 -0.00001 -0.00001 -0.84166 D21 -2.99531 -0.00000 -0.00000 -0.00001 -0.00001 -2.99532 D22 1.21493 -0.00000 -0.00000 -0.00001 -0.00001 1.21492 D23 2.27163 -0.00000 -0.00001 -0.00001 -0.00002 2.27162 D24 0.11798 -0.00000 -0.00001 -0.00001 -0.00002 0.11796 D25 -1.95497 -0.00000 -0.00001 -0.00001 -0.00002 -1.95498 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13041 -0.00000 -0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 -0.00000 -0.00000 -0.00000 1.17677 D31 -1.31005 0.00000 -0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61581 -0.00000 -0.00000 -0.00000 -0.00000 -2.61581 D33 -2.99542 -0.00000 -0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 0.00000 0.00000 -0.00000 -0.00000 0.80093 D35 -0.50482 -0.00000 -0.00000 -0.00000 -0.00000 -0.50482 D36 -0.89807 -0.00000 -0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 0.00000 0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 -0.00000 -0.00000 -0.00000 -0.00000 1.59253 D39 -0.03306 0.00000 -0.00000 0.00000 -0.00000 -0.03306 D40 -2.58383 0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44363 0.00000 -0.00000 0.00000 -0.00000 2.44363 D42 -0.10714 0.00000 -0.00000 -0.00000 -0.00000 -0.10715 D43 0.08073 -0.00000 0.00000 0.00000 0.00000 0.08073 D44 2.67714 -0.00000 0.00000 -0.00000 0.00000 2.67714 D45 -2.39861 -0.00000 0.00000 -0.00000 0.00000 -2.39861 D46 0.19780 -0.00000 0.00000 -0.00000 -0.00000 0.19780 D47 -2.87879 0.00000 -0.00001 -0.00000 -0.00001 -2.87880 D48 0.27921 0.00000 -0.00001 -0.00000 -0.00001 0.27921 D49 -0.25759 -0.00000 -0.00000 -0.00000 -0.00001 -0.25760 D50 2.90041 -0.00000 -0.00000 -0.00000 -0.00001 2.90040 D51 2.30482 -0.00000 -0.00001 -0.00000 -0.00001 2.30481 D52 -0.82036 -0.00000 -0.00001 -0.00000 -0.00001 -0.82037 D53 0.02711 0.00000 0.00001 0.00000 0.00001 0.02712 D54 3.06910 0.00000 0.00001 0.00000 0.00001 3.06911 D55 -2.54458 0.00000 0.00001 0.00000 0.00001 -2.54457 D56 0.49741 0.00000 0.00000 0.00000 0.00001 0.49742 D57 1.18259 -0.00000 0.00001 0.00000 0.00001 1.18260 D58 -2.05861 -0.00000 0.00001 0.00000 0.00001 -2.05860 D59 -0.23421 -0.00000 0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 -0.00000 0.00000 0.00000 0.00000 -2.57214 D61 2.28111 -0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05682 -0.00000 -0.00000 -0.00000 -0.00000 -0.05682 D63 3.12940 -0.00000 0.00000 0.00000 0.00000 3.12940 D64 -0.20668 -0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91832 -0.00000 0.00000 0.00000 0.00000 2.91832 D67 -2.84725 -0.00000 0.00000 0.00000 0.00000 -2.84725 D68 0.46481 0.00000 0.00000 0.00000 0.00000 0.46481 D69 0.48524 -0.00000 0.00000 -0.00000 0.00000 0.48524 D70 -2.48589 0.00000 0.00000 -0.00000 0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 0.00000 -0.00000 2.70798 D73 2.79025 -0.00000 -0.00000 -0.00000 -0.00001 2.79025 D74 -0.24871 -0.00000 -0.00000 -0.00000 -0.00000 -0.24871 D75 -0.05469 -0.00000 -0.00002 -0.00000 -0.00002 -0.05472 D76 3.07023 -0.00000 -0.00002 -0.00000 -0.00002 3.07020 D77 1.28112 -0.00000 -0.00002 -0.00000 -0.00002 1.28109 D78 -1.87715 -0.00000 -0.00002 -0.00000 -0.00002 -1.87717 D79 -2.67213 -0.00000 -0.00002 -0.00000 -0.00002 -2.67216 D80 0.45278 -0.00000 -0.00002 -0.00000 -0.00002 0.45276 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13897 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12191 0.00000 -0.00000 0.00000 -0.00000 -3.12191 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95246 -0.00000 -0.00002 0.00000 -0.00001 -2.95247 D86 0.18970 -0.00000 -0.00002 0.00000 -0.00001 0.18969 D87 0.19968 -0.00000 -0.00002 0.00001 -0.00001 0.19967 D88 -2.94134 -0.00000 -0.00002 0.00001 -0.00001 -2.94135 D89 -3.13206 -0.00000 -0.00000 0.00000 -0.00000 -3.13206 D90 0.02180 -0.00000 -0.00000 0.00000 -0.00000 0.02180 D91 0.00896 0.00000 -0.00000 0.00000 -0.00000 0.00896 D92 -3.12036 -0.00000 -0.00000 0.00000 -0.00000 -3.12036 D93 3.13405 0.00000 0.00000 -0.00000 0.00000 3.13405 D94 -0.00636 -0.00000 0.00000 -0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 -0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 -0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 -0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 -0.00000 0.00000 -0.01066 D101 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D104 -0.00438 0.00000 0.00000 -0.00000 0.00000 -0.00438 D105 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 -0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 -0.00000 0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 0.00000 -0.00000 -3.13891 D112 0.00150 0.00000 -0.00000 0.00000 0.00000 0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.963925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721882 5.243728 7.310650 2 9 0 -1.084166 8.017537 3.886698 3 9 0 3.938033 9.708394 4.055876 4 8 0 3.114076 5.633783 4.849442 5 1 0 3.284096 5.418554 3.910693 6 7 0 5.212994 7.482200 0.928310 7 7 0 4.354704 6.046535 2.436297 8 7 0 4.959626 7.083842 3.063256 9 7 0 2.065453 7.505604 8.473205 10 7 0 -0.534494 9.408749 15.376936 11 6 0 4.530715 6.334527 1.159195 12 6 0 5.460290 7.926954 2.149592 13 6 0 4.959983 7.156803 4.514365 14 6 0 3.561074 6.918520 5.052941 15 6 0 2.448775 8.030813 4.953250 16 6 0 1.090581 7.559671 4.614063 17 6 0 0.150211 8.435759 4.211179 18 6 0 0.392247 9.854565 4.357377 19 6 0 1.681761 10.263511 4.334173 20 6 0 2.691207 9.395241 4.469517 21 6 0 3.116248 7.540150 6.305744 22 6 0 2.335026 6.873571 7.367706 23 6 0 1.062660 5.467350 8.877224 24 6 0 1.343750 6.721186 9.345030 25 6 0 0.941892 7.282057 10.649753 26 6 0 0.408284 6.470581 11.658918 27 6 0 0.024802 7.012426 12.875033 28 6 0 0.177329 8.385454 13.100725 29 6 0 0.715951 9.205976 12.103607 30 6 0 1.093834 8.652898 10.890186 31 6 0 -0.216265 8.951393 14.359590 32 1 0 4.153983 5.693319 0.375719 33 1 0 5.983948 8.833249 2.413882 34 1 0 0.855405 6.507609 4.707265 35 1 0 -0.445297 10.491103 4.637863 36 1 0 3.761103 8.312988 6.711191 37 1 0 0.503728 4.675679 9.354149 38 1 0 0.298536 5.402872 11.505286 39 1 0 -0.386068 6.376932 13.651069 40 1 0 0.834723 10.268859 12.280623 41 1 0 1.511341 9.282102 10.113426 42 1 0 5.357512 8.124300 4.806913 43 1 0 5.603524 6.368652 4.913082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224114 0.000000 3 F 5.952993 5.301896 0.000000 4 O 2.854451 4.922845 4.232152 0.000000 5 H 3.745769 5.083012 4.341824 0.977998 0.000000 6 N 7.611365 6.978028 4.045137 4.816366 4.107784 7 N 5.597818 5.964044 4.025651 2.744593 1.927279 8 N 5.648837 6.170678 2.986172 2.949438 2.509727 9 N 2.566254 5.587326 5.279359 4.211292 5.163078 10 N 9.354336 11.587198 12.176193 11.763952 12.727058 11 C 6.849802 6.465191 4.486091 4.014453 3.156550 12 C 6.914616 6.771681 3.020714 4.248829 3.758905 13 C 4.686616 6.137310 2.786613 2.416452 2.488881 14 C 3.359286 4.913880 2.986576 1.375416 1.905609 15 C 3.722036 3.690445 2.416081 2.489810 2.934038 16 C 3.610224 2.338424 3.610618 2.803388 3.144935 17 C 4.718679 1.343088 3.998914 4.128310 4.360625 18 C 5.634675 2.403332 3.561582 5.046334 5.314180 19 C 5.836029 3.590959 2.340163 4.873542 5.120588 20 C 5.123152 4.060935 1.350458 3.804173 4.059291 21 C 2.868388 4.870643 3.230870 2.398969 3.203999 22 C 1.742294 5.011682 4.644790 2.913013 3.868946 23 C 1.714274 6.001472 7.035597 4.523167 5.440918 24 C 2.542552 6.112994 6.605215 4.952455 5.915557 25 C 3.989083 7.098222 7.638271 6.409275 7.373838 26 C 4.705119 8.063987 8.986034 7.374992 8.331389 27 C 6.080357 9.112092 10.017942 8.709442 9.670720 28 C 6.766170 9.307256 9.884450 9.180406 10.144515 29 C 6.299504 8.495317 8.683330 8.434126 9.384230 30 C 4.982968 7.361807 7.477389 7.048903 7.998222 31 C 8.196997 10.550204 11.135429 10.608517 11.572075 32 H 7.362779 6.720653 5.450781 4.593381 3.650787 33 H 7.418099 7.265866 2.765464 4.940111 4.603236 34 H 3.020892 2.591361 4.491316 2.425981 2.778328 35 H 6.274982 2.662880 4.490537 6.025568 6.337816 36 H 3.733381 5.616199 3.004856 3.326093 4.055622 37 H 2.445908 6.601700 8.074303 5.293795 6.157395 38 H 4.432405 8.172589 9.342225 7.230549 8.160371 39 H 6.777058 9.925818 11.039213 9.501153 10.452918 40 H 7.123175 8.899919 8.808582 9.049963 9.979008 41 H 4.920198 6.863520 6.539455 6.602160 7.519545 42 H 5.271072 6.507950 2.255733 3.352236 3.524673 43 H 4.699035 6.964014 3.829170 2.596427 2.699484 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175145 6.619200 6.149932 0.000000 10 N 15.668694 14.236182 13.682736 7.618608 0.000000 11 C 1.354978 1.320950 2.090666 7.806643 15.402965 12 C 1.323061 2.200113 1.340256 7.189613 14.597800 13 C 3.609666 2.432576 1.452942 4.916541 12.379660 14 C 4.478745 2.870023 2.437648 3.778856 11.382433 15 C 4.913453 3.728937 3.282256 3.579506 10.929402 16 C 5.530376 4.205561 4.195345 3.980738 11.040806 17 C 6.108868 5.151345 5.126000 4.764263 11.228965 18 C 6.373870 5.821744 5.496600 5.025661 11.067442 19 C 5.639610 5.341296 4.740245 4.988471 11.295353 20 C 4.749661 4.256177 3.530703 4.471220 11.374406 21 C 5.772044 4.328657 3.757657 2.408994 9.955205 22 C 7.079474 5.392762 5.045892 1.301639 8.877445 23 C 9.190763 7.256621 7.183426 2.307229 7.767354 24 C 9.294695 7.566478 7.257187 1.377042 6.865470 25 C 10.620208 8.979680 8.586991 2.459619 5.389693 26 C 11.800617 10.040457 9.745573 3.737145 4.831699 27 C 13.033120 11.342319 10.983103 4.876841 3.509230 28 C 13.203843 11.689783 11.194433 5.074750 2.595180 29 C 12.168897 10.801827 10.209808 4.229922 3.509902 30 C 10.843292 9.428396 8.869449 2.846424 4.832565 31 C 14.561410 13.095682 12.565220 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556612 16.150008 33 H 2.150959 3.228113 2.128696 7.337072 14.521089 34 H 5.849693 4.197020 4.458636 4.079523 11.144070 35 H 7.404764 6.902252 6.580426 5.470550 10.793847 36 H 6.019959 4.874822 4.031710 2.575226 9.733857 37 H 10.052288 8.035292 8.076484 3.350153 7.730060 38 H 11.846852 9.955569 9.788732 4.091087 5.632998 39 H 13.944163 12.180114 11.881832 5.839018 3.491785 40 H 12.482377 11.275151 10.588626 4.862788 3.493093 41 H 10.065199 8.802949 8.150332 2.480587 5.648541 42 H 3.934049 3.307953 2.069108 4.966098 12.169261 43 H 4.155828 2.792449 2.085175 5.146366 12.506386 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612949 1.517824 0.000000 15 C 4.648302 4.115885 2.694936 1.576180 0.000000 16 C 5.027088 5.030196 3.891596 2.589792 1.477062 17 C 5.737473 5.718912 4.986136 3.826821 2.449091 18 C 6.304439 5.854491 5.307239 4.375572 2.812551 19 C 5.799477 4.950674 4.520049 3.903512 2.440595 20 C 4.869291 3.899454 3.187469 2.689089 1.467800 21 C 5.471856 4.787248 2.599106 1.467586 1.586036 22 C 6.607361 6.172974 3.887438 2.619799 2.679878 23 C 8.505726 8.405346 6.089164 4.793027 4.887764 24 C 8.792846 8.376999 6.049977 4.835028 4.714227 25 C 10.190592 9.648033 7.335103 6.190038 5.939822 26 C 11.280830 10.866051 8.499029 7.333462 7.180802 27 C 12.570747 12.058855 9.709667 8.584822 8.346701 28 C 12.874720 12.167465 9.904996 8.852595 8.465612 29 C 11.940595 11.100769 8.933505 7.939715 7.450591 30 C 10.577296 9.797496 7.605032 6.570295 6.121280 31 C 14.269977 13.503955 11.266879 10.247662 9.819835 32 H 1.080236 3.137226 4.463162 4.871249 5.415293 33 H 3.151148 1.079554 2.875935 4.062159 4.426029 34 H 5.111425 5.455382 4.160075 2.758438 2.217991 35 H 7.357918 6.902341 6.352154 5.383925 3.811581 36 H 5.944011 4.883077 2.756832 2.175855 2.211829 37 H 9.280391 9.329734 7.031194 5.733941 5.865836 38 H 11.216992 10.979239 8.583608 7.387428 7.379619 39 H 13.424733 12.994862 10.614510 9.476341 9.296435 40 H 12.362260 11.380605 9.328313 8.420044 7.829713 41 H 9.898640 8.991845 6.910826 5.949490 5.391839 42 H 4.146412 2.666620 1.086123 2.177527 2.913916 43 H 3.904324 3.175798 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781831 2.387771 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639222 3.739879 4.070974 3.655344 2.644570 22 C 3.098698 4.144576 4.660772 4.595734 3.858133 23 C 4.749014 5.604998 6.334519 6.635191 6.124409 24 C 4.811362 5.542628 5.966582 6.145812 5.721612 25 C 6.043901 6.588856 6.820110 7.023035 6.761728 26 C 7.161120 7.706967 8.047615 8.346253 8.090294 27 C 8.347395 8.780887 8.986837 9.287699 9.134563 28 C 8.575511 8.889730 8.868518 9.090811 9.046381 29 C 7.677496 7.950077 7.780073 7.900334 7.887762 30 C 6.370627 6.748831 6.679358 6.776506 6.657903 31 C 9.930763 10.168109 10.061326 10.287524 10.318137 32 H 5.552590 6.185622 6.878970 6.532067 5.709914 33 H 5.514329 6.117250 6.007277 4.923614 3.922194 34 H 1.082048 2.112146 3.396917 3.863788 3.430031 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478092 4.393595 4.389316 3.711929 2.709438 37 H 5.579446 6.380699 7.197292 7.603405 7.135752 38 H 7.264163 7.900911 8.421338 8.772911 8.435990 39 H 9.232922 9.676667 9.953512 10.304657 10.143013 40 H 8.135190 8.303297 7.946398 7.991468 8.076083 41 H 5.778131 6.116003 5.891704 5.864466 5.767026 42 H 4.308445 5.250513 5.277287 4.279118 2.972929 43 H 4.677028 5.874029 6.294268 5.557453 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612439 2.217129 1.367465 0.000000 25 C 4.864654 3.588804 2.539607 1.475929 0.000000 26 C 6.093728 4.721148 3.028614 2.508381 1.400587 27 C 7.279499 5.973866 4.409862 3.779599 2.421906 28 C 7.451413 6.309434 5.209328 4.270312 2.794513 29 C 6.492428 5.521800 4.950463 3.765376 2.422025 30 C 5.132785 4.136959 3.768382 2.486257 1.400036 31 C 8.829592 7.727411 6.620464 5.705549 4.229764 32 H 6.297053 7.320484 9.048919 9.455288 10.881057 33 H 5.004237 6.457192 8.793357 8.604246 9.780495 34 H 2.955112 3.066130 4.302750 4.668293 5.993364 35 H 4.916763 5.316840 6.744199 6.290500 6.954502 36 H 1.085129 2.129936 4.480062 3.913379 4.952074 37 H 4.931858 3.482863 1.080094 2.211294 2.943431 38 H 6.288298 4.840435 2.737654 2.738088 2.162678 39 H 8.220286 6.865249 5.071069 4.653252 3.404501 40 H 6.953445 6.157568 5.889785 4.632796 3.404733 41 H 4.484258 3.744123 4.035077 2.678956 2.147580 42 H 2.758802 4.154203 6.486337 6.218803 7.371964 43 H 3.081956 4.118641 6.094770 6.157282 7.448122 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914067 13.229627 13.600998 12.716218 11.343617 33 H 11.051738 12.176309 12.170700 11.035465 9.787414 34 H 6.966116 8.225399 8.627645 7.874421 6.548865 35 H 8.135626 8.953947 8.743081 7.664033 6.696228 36 H 6.254267 7.324231 7.326311 6.256878 4.969292 37 H 2.922798 4.252809 5.282594 5.303598 4.304173 38 H 1.084274 2.131150 3.384658 3.872444 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612758 9.734918 9.782116 8.715265 7.447454 43 H 8.515117 9.743165 10.027392 9.145624 7.828210 31 32 33 34 35 31 C 0.000000 32 H 15.008757 0.000000 33 H 13.459440 4.166778 0.000000 34 H 10.014387 5.505086 6.080308 0.000000 35 H 9.845565 7.895441 7.002125 4.191046 0.000000 36 H 8.644364 6.866967 4.866063 3.964618 5.170752 37 H 6.622278 9.745366 9.771667 5.007312 7.547394 38 H 4.583020 11.782024 11.258108 6.909677 8.579328 39 H 2.675573 14.046861 13.148572 9.030502 9.907966 40 H 2.676266 13.178763 11.221767 8.455955 7.752395 41 H 4.596075 10.709148 8.915641 6.111844 5.939016 42 H 11.090749 5.195540 2.573252 4.784619 6.269205 43 H 11.391972 4.810915 3.530574 4.754608 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552092 0.000000 38 H 6.591015 2.279979 0.000000 39 H 8.313197 4.706328 2.453948 0.000000 40 H 6.588452 6.321192 4.956458 4.302970 0.000000 41 H 4.192352 4.776078 4.296114 4.955310 2.475529 42 H 2.492067 7.491966 8.824262 10.689298 8.995059 43 H 3.226167 6.971166 8.516618 10.593758 9.603840 41 42 43 41 H 0.000000 42 H 6.655270 0.000000 43 H 7.230334 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257202 0.0643493 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7267930802 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6926493721 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000009 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3327 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2999 2907. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001382 -0.000000266 -0.000000100 2 9 -0.000000188 -0.000001736 -0.000000015 3 9 -0.000001286 0.000001103 0.000000163 4 8 0.000001108 0.000000501 -0.000000070 5 1 0.000001270 0.000000805 -0.000000081 6 7 0.000000161 0.000002029 0.000000082 7 7 0.000000872 0.000001454 0.000000043 8 7 0.000000379 0.000001796 -0.000000131 9 7 0.000000012 -0.000000139 0.000000025 10 7 -0.000001141 -0.000001924 0.000000065 11 6 0.000000823 0.000001650 -0.000000073 12 6 -0.000000184 0.000002119 0.000000089 13 6 0.000000294 0.000001674 -0.000000021 14 6 0.000000536 0.000001123 0.000000021 15 6 -0.000000271 0.000000218 -0.000000062 16 6 0.000000019 -0.000000532 -0.000000038 17 6 -0.000000499 -0.000000998 0.000000035 18 6 -0.000001296 -0.000001000 0.000000087 19 6 -0.000001367 -0.000000197 0.000000146 20 6 -0.000001004 0.000000521 0.000000011 21 6 -0.000000022 0.000000524 0.000000120 22 6 0.000000403 0.000000081 -0.000000058 23 6 0.000001156 -0.000000718 -0.000000081 24 6 0.000000519 -0.000000564 -0.000000077 25 6 0.000000143 -0.000000860 -0.000000051 26 6 0.000000577 -0.000001231 -0.000000040 27 6 0.000000262 -0.000001495 -0.000000043 28 6 -0.000000533 -0.000001430 0.000000047 29 6 -0.000000983 -0.000001081 0.000000046 30 6 -0.000000651 -0.000000775 0.000000028 31 6 -0.000000857 -0.000001724 -0.000000013 32 1 0.000001153 0.000001440 -0.000000059 33 1 -0.000000670 0.000002360 0.000000068 34 1 0.000000649 -0.000000678 -0.000000051 35 1 -0.000001683 -0.000001378 0.000000089 36 1 -0.000000418 0.000000941 0.000000012 37 1 0.000001666 -0.000001070 -0.000000147 38 1 0.000001223 -0.000001292 -0.000000118 39 1 0.000000638 -0.000001775 -0.000000091 40 1 -0.000001606 -0.000000991 0.000000097 41 1 -0.000001016 -0.000000522 0.000000083 42 1 -0.000000267 0.000001956 0.000000069 43 1 0.000000698 0.000002082 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002360 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 0.000000123 RMS 0.000000025 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 56 DE= -1.82D-11 DEPred=-3.96D-11 R= 4.59D-01 Trust test= 4.59D-01 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00163 0.00262 0.00370 0.01001 0.01085 Eigenvalues --- 0.01224 0.01412 0.01504 0.01598 0.01802 Eigenvalues --- 0.01882 0.01890 0.01967 0.02030 0.02095 Eigenvalues --- 0.02100 0.02149 0.02155 0.02159 0.02187 Eigenvalues --- 0.02201 0.02213 0.02226 0.02263 0.02369 Eigenvalues --- 0.02472 0.02510 0.02557 0.02561 0.02669 Eigenvalues --- 0.02879 0.03263 0.04747 0.05075 0.05404 Eigenvalues --- 0.05531 0.05887 0.06500 0.06666 0.06796 Eigenvalues --- 0.07607 0.08309 0.09103 0.10059 0.12219 Eigenvalues --- 0.13017 0.15080 0.15847 0.15938 0.15963 Eigenvalues --- 0.15987 0.16000 0.16005 0.16009 0.16143 Eigenvalues --- 0.16556 0.17630 0.18323 0.20116 0.20936 Eigenvalues --- 0.22000 0.22253 0.22855 0.22965 0.23882 Eigenvalues --- 0.23887 0.24318 0.24506 0.24557 0.24991 Eigenvalues --- 0.25006 0.25273 0.25679 0.25993 0.27851 Eigenvalues --- 0.28966 0.30022 0.30459 0.31131 0.32376 Eigenvalues --- 0.32956 0.33314 0.34320 0.34865 0.35019 Eigenvalues --- 0.35086 0.35156 0.35269 0.35372 0.35414 Eigenvalues --- 0.35460 0.35496 0.35629 0.35721 0.35782 Eigenvalues --- 0.35986 0.36052 0.36618 0.40288 0.41220 Eigenvalues --- 0.42140 0.42560 0.44095 0.45823 0.46469 Eigenvalues --- 0.46664 0.47869 0.48412 0.48838 0.49951 Eigenvalues --- 0.50607 0.51050 0.51819 0.52385 0.53441 Eigenvalues --- 0.55233 0.56638 0.57052 0.58059 0.60985 Eigenvalues --- 0.64407 0.67644 1.28480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-6.67864680D-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= 1.62780841D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 -0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 -0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 0.00000 -0.00000 -0.00000 2.97855 R22 2.77333 0.00000 0.00000 0.00000 0.00000 2.77333 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 -0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99717 R26 2.54527 0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 -0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 -0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 -0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 -0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 0.00000 -0.00000 -0.00000 2.27728 A8 1.94943 -0.00000 0.00000 -0.00000 -0.00000 1.94943 A9 2.00039 0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92440 0.00000 0.00000 0.00000 0.00000 1.92440 A16 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 -0.00000 0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07615 -0.00000 0.00000 -0.00000 -0.00000 2.07615 A30 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A31 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 -0.00000 0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 -0.00000 0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 0.00000 0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 -0.00000 0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A47 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A48 1.94661 0.00000 0.00000 0.00000 0.00000 1.94661 A49 1.99233 -0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 -0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24897 0.00000 0.00000 0.00000 0.00000 2.24897 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20791 -0.00000 0.00000 -0.00000 -0.00000 2.20791 A58 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07706 0.00000 0.00000 -0.00000 -0.00000 2.07706 A61 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09703 0.00000 0.00000 -0.00000 -0.00000 2.09703 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00666 0.00000 0.00000 -0.00000 -0.00000 0.00666 D2 3.13244 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D3 -0.00769 -0.00000 0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84933 -0.00000 0.00000 -0.00001 -0.00001 -0.84934 D6 1.68033 -0.00000 0.00000 -0.00001 -0.00001 1.68032 D7 2.90251 -0.00000 0.00000 -0.00001 -0.00001 2.90251 D8 -0.00796 -0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 0.00000 0.00000 0.00000 0.00000 3.11802 D14 0.00550 -0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 -0.00000 -0.00000 -3.11981 D19 0.01966 0.00000 0.00000 -0.00000 -0.00000 0.01966 D20 -0.84166 0.00000 0.00000 0.00001 0.00001 -0.84165 D21 -2.99532 0.00000 0.00000 0.00001 0.00001 -2.99531 D22 1.21492 0.00000 0.00000 0.00001 0.00001 1.21493 D23 2.27162 0.00000 0.00000 0.00001 0.00001 2.27163 D24 0.11796 0.00000 0.00000 0.00001 0.00001 0.11797 D25 -1.95498 0.00000 0.00000 0.00001 0.00001 -1.95497 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 0.00000 -0.00000 -0.00000 -3.13482 D30 1.17677 -0.00000 0.00000 0.00000 0.00000 1.17678 D31 -1.31006 0.00000 0.00000 0.00000 0.00000 -1.31005 D32 -2.61581 -0.00000 0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 0.00000 0.00000 0.00000 0.00000 0.80093 D35 -0.50482 -0.00000 0.00000 0.00000 0.00000 -0.50482 D36 -0.89807 0.00000 0.00000 0.00000 0.00000 -0.89807 D37 2.89829 0.00000 0.00000 0.00000 0.00000 2.89829 D38 1.59253 -0.00000 0.00000 0.00000 0.00000 1.59253 D39 -0.03306 -0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 -0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44363 -0.00000 0.00000 0.00000 0.00000 2.44363 D42 -0.10715 -0.00000 0.00000 -0.00000 -0.00000 -0.10715 D43 0.08073 0.00000 0.00000 0.00000 0.00000 0.08073 D44 2.67714 0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39861 0.00000 0.00000 0.00000 0.00000 -2.39861 D46 0.19780 0.00000 0.00000 0.00000 0.00000 0.19780 D47 -2.87880 0.00000 0.00000 -0.00000 -0.00000 -2.87880 D48 0.27921 0.00000 0.00000 0.00000 0.00000 0.27921 D49 -0.25760 0.00000 0.00000 -0.00000 -0.00000 -0.25760 D50 2.90040 0.00000 0.00000 0.00000 0.00000 2.90040 D51 2.30481 0.00000 0.00000 -0.00000 -0.00000 2.30481 D52 -0.82037 0.00000 0.00000 0.00000 0.00000 -0.82037 D53 0.02712 0.00000 0.00000 0.00000 0.00000 0.02712 D54 3.06911 0.00000 0.00000 0.00000 0.00000 3.06911 D55 -2.54457 -0.00000 0.00000 0.00000 0.00000 -2.54457 D56 0.49742 0.00000 0.00000 0.00000 0.00000 0.49742 D57 1.18260 -0.00000 0.00000 0.00000 0.00000 1.18260 D58 -2.05860 0.00000 0.00000 0.00000 0.00000 -2.05860 D59 -0.23421 0.00000 0.00000 0.00000 0.00000 -0.23421 D60 -2.57214 0.00000 0.00000 0.00000 0.00000 -2.57214 D61 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05682 0.00000 0.00000 0.00000 0.00000 -0.05682 D63 3.12940 -0.00000 0.00000 0.00000 0.00000 3.12940 D64 -0.20668 0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91832 0.00000 0.00000 -0.00000 -0.00000 2.91832 D67 -2.84725 0.00000 0.00000 0.00000 0.00000 -2.84725 D68 0.46481 -0.00000 0.00000 -0.00000 -0.00000 0.46481 D69 0.48524 -0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48588 -0.00000 0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00000 0.00000 2.70798 D73 2.79025 0.00000 0.00000 -0.00000 -0.00000 2.79025 D74 -0.24871 -0.00000 0.00000 -0.00000 -0.00000 -0.24871 D75 -0.05472 0.00000 0.00000 0.00000 0.00000 -0.05471 D76 3.07020 -0.00000 0.00000 -0.00000 -0.00000 3.07020 D77 1.28109 0.00000 0.00000 0.00000 0.00000 1.28109 D78 -1.87717 -0.00000 0.00000 -0.00000 -0.00000 -1.87717 D79 -2.67216 0.00000 0.00000 0.00000 0.00000 -2.67215 D80 0.45276 0.00000 0.00000 -0.00000 -0.00000 0.45276 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00956 D85 -2.95247 0.00000 0.00000 -0.00000 -0.00000 -2.95248 D86 0.18969 0.00000 0.00000 -0.00000 -0.00000 0.18969 D87 0.19967 0.00000 0.00000 -0.00000 -0.00000 0.19966 D88 -2.94135 0.00000 0.00000 -0.00000 -0.00000 -2.94136 D89 -3.13206 -0.00000 0.00000 -0.00000 -0.00000 -3.13206 D90 0.02180 0.00000 0.00000 -0.00000 -0.00000 0.02180 D91 0.00896 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12036 0.00000 0.00000 0.00000 0.00000 -3.12036 D93 3.13405 0.00000 0.00000 0.00000 0.00000 3.13405 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 -0.00000 0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D102 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D105 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00150 0.00000 0.00000 0.00000 0.00000 0.00150 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.417849D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721884 5.243728 7.310651 2 9 0 -1.084168 8.017536 3.886697 3 9 0 3.938031 9.708392 4.055872 4 8 0 3.114076 5.633783 4.849444 5 1 0 3.284092 5.418556 3.910694 6 7 0 5.213003 7.482198 0.928312 7 7 0 4.354695 6.046541 2.436297 8 7 0 4.959626 7.083842 3.063257 9 7 0 2.065451 7.505606 8.473204 10 7 0 -0.534493 9.408748 15.376937 11 6 0 4.530712 6.334532 1.159195 12 6 0 5.460301 7.926950 2.149594 13 6 0 4.959983 7.156804 4.514366 14 6 0 3.561073 6.918521 5.052942 15 6 0 2.448773 8.030812 4.953248 16 6 0 1.090580 7.559670 4.614061 17 6 0 0.150210 8.435758 4.211176 18 6 0 0.392245 9.854563 4.357373 19 6 0 1.681760 10.263509 4.334169 20 6 0 2.691206 9.395240 4.469513 21 6 0 3.116246 7.540152 6.305743 22 6 0 2.335025 6.873572 7.367706 23 6 0 1.062662 5.467350 8.877226 24 6 0 1.343750 6.721187 9.345031 25 6 0 0.941892 7.282057 10.649754 26 6 0 0.408285 6.470581 11.658919 27 6 0 0.024803 7.012425 12.875034 28 6 0 0.177330 8.385454 13.100726 29 6 0 0.715951 9.205975 12.103609 30 6 0 1.093833 8.652898 10.890187 31 6 0 -0.216264 8.951392 14.359592 32 1 0 4.153976 5.693328 0.375718 33 1 0 5.983966 8.833239 2.413885 34 1 0 0.855404 6.507609 4.707265 35 1 0 -0.445299 10.491102 4.637857 36 1 0 3.761100 8.312991 6.711190 37 1 0 0.503733 4.675678 9.354151 38 1 0 0.298536 5.402872 11.505286 39 1 0 -0.386067 6.376931 13.651069 40 1 0 0.834723 10.268859 12.280624 41 1 0 1.511340 9.282103 10.113427 42 1 0 5.357512 8.124300 4.806915 43 1 0 5.603522 6.368651 4.913082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224117 0.000000 3 F 5.952993 5.301896 0.000000 4 O 2.854450 4.922846 4.232151 0.000000 5 H 3.745766 5.083007 4.341821 0.977998 0.000000 6 N 7.611368 6.978036 4.045136 4.816369 4.107788 7 N 5.597815 5.964034 4.025641 2.744592 1.927279 8 N 5.648836 6.170679 2.986168 2.949439 2.509729 9 N 2.566254 5.587327 5.279361 4.211291 5.163077 10 N 9.354336 11.587202 12.176198 11.763951 12.727056 11 C 6.849802 6.465187 4.486083 4.014455 3.156552 12 C 6.914618 6.771691 3.020718 4.248832 3.758909 13 C 4.686614 6.137311 2.786612 2.416452 2.488882 14 C 3.359285 4.913880 2.986575 1.375416 1.905608 15 C 3.722036 3.690445 2.416081 2.489810 2.934035 16 C 3.610225 2.338424 3.610618 2.803388 3.144931 17 C 4.718681 1.343088 3.998913 4.128311 4.360621 18 C 5.634678 2.403332 3.561582 5.046334 5.314176 19 C 5.836031 3.590959 2.340163 4.873541 5.120583 20 C 5.123153 4.060935 1.350458 3.804172 4.059287 21 C 2.868387 4.870643 3.230870 2.398969 3.203998 22 C 1.742294 5.011682 4.644791 2.913013 3.868945 23 C 1.714274 6.001476 7.035598 4.523165 5.440916 24 C 2.542552 6.112996 6.605217 4.952454 5.915555 25 C 3.989083 7.098224 7.638274 6.409274 7.373836 26 C 4.705119 8.063989 8.986036 7.374991 8.331387 27 C 6.080356 9.112095 10.017945 8.709441 9.670718 28 C 6.766170 9.307260 9.884454 9.180405 10.144513 29 C 6.299504 8.495320 8.683334 8.434125 9.384229 30 C 4.982968 7.361811 7.477392 7.048902 7.998220 31 C 8.196997 10.550208 11.135433 10.608516 11.572074 32 H 7.362779 6.720645 5.450771 4.593383 3.650788 33 H 7.418103 7.265883 2.765477 4.940115 4.603240 34 H 3.020894 2.591361 4.491316 2.425982 2.778325 35 H 6.274986 2.662880 4.490537 6.025568 6.337811 36 H 3.733380 5.616198 3.004857 3.326093 4.055622 37 H 2.445908 6.601704 8.074304 5.293793 6.157393 38 H 4.432404 8.172591 9.342226 7.230547 8.160368 39 H 6.777058 9.925820 11.039215 9.501152 10.452916 40 H 7.123176 8.899923 8.808587 9.049963 9.979007 41 H 4.920198 6.863524 6.539459 6.602160 7.519544 42 H 5.271070 6.507952 2.255735 3.352236 3.524675 43 H 4.699032 6.964014 3.829169 2.596425 2.699485 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175147 6.619197 6.149932 0.000000 10 N 15.668698 14.236179 13.682736 7.618608 0.000000 11 C 1.354978 1.320950 2.090666 7.806642 15.402965 12 C 1.323061 2.200113 1.340256 7.189616 14.597804 13 C 3.609666 2.432576 1.452942 4.916541 12.379660 14 C 4.478747 2.870020 2.437648 3.778856 11.382433 15 C 4.913457 3.728929 3.282255 3.579507 10.929405 16 C 5.530382 4.205552 4.195345 3.980739 11.040808 17 C 6.108875 5.151335 5.126000 4.764264 11.228969 18 C 6.373875 5.821733 5.496598 5.025662 11.067448 19 C 5.639613 5.341285 4.740243 4.988473 11.295359 20 C 4.749663 4.256166 3.530700 4.471222 11.374411 21 C 5.772046 4.328654 3.757657 2.408994 9.955205 22 C 7.079476 5.392759 5.045892 1.301639 8.877446 23 C 9.190766 7.256618 7.183426 2.307229 7.767353 24 C 9.294698 7.566475 7.257186 1.377042 6.865470 25 C 10.620211 8.979677 8.586990 2.459619 5.389693 26 C 11.800619 10.040454 9.745573 3.737145 4.831699 27 C 13.033123 11.342316 10.983103 4.876841 3.509230 28 C 13.203846 11.689780 11.194433 5.074751 2.595180 29 C 12.168901 10.801824 10.209808 4.229922 3.509901 30 C 10.843296 9.428392 8.869449 2.846424 4.832565 31 C 14.561413 13.095679 12.565220 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556610 16.150006 33 H 2.150959 3.228113 2.128696 7.337078 14.521096 34 H 5.849700 4.197013 4.458637 4.079523 11.144071 35 H 7.404770 6.902241 6.580425 5.470552 10.793854 36 H 6.019960 4.874819 4.031710 2.575226 9.733858 37 H 10.052291 8.035290 8.076483 3.350153 7.730060 38 H 11.846854 9.955566 9.788731 4.091087 5.632998 39 H 13.944166 12.180111 11.881832 5.839018 3.491785 40 H 12.482380 11.275148 10.588627 4.862788 3.493093 41 H 10.065203 8.802946 8.150332 2.480587 5.648541 42 H 3.934048 3.307953 2.069108 4.966098 12.169261 43 H 4.155826 2.792453 2.085175 5.146366 12.506386 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536846 0.000000 14 C 4.054936 3.612952 1.517824 0.000000 15 C 4.648299 4.115891 2.694936 1.576179 0.000000 16 C 5.027085 5.030204 3.891596 2.589792 1.477062 17 C 5.737468 5.718922 4.986137 3.826821 2.449090 18 C 6.304433 5.854500 5.307238 4.375572 2.812551 19 C 5.799470 4.950681 4.520048 3.903511 2.440595 20 C 4.869284 3.899460 3.187469 2.689088 1.467800 21 C 5.471855 4.787252 2.599106 1.467586 1.586036 22 C 6.607361 6.172977 3.887438 2.619799 2.679879 23 C 8.505726 8.405348 6.089163 4.793026 4.887765 24 C 8.792846 8.377002 6.049977 4.835027 4.714228 25 C 10.190591 9.648037 7.335102 6.190038 5.939823 26 C 11.280830 10.866054 8.499029 7.333461 7.180803 27 C 12.570746 12.058858 9.709666 8.584821 8.346702 28 C 12.874719 12.167469 9.904995 8.852596 8.465614 29 C 11.940594 11.100773 8.933505 7.939715 7.450593 30 C 10.577295 9.797500 7.605032 6.570295 6.121283 31 C 14.269977 13.503959 11.266879 10.247662 9.819837 32 H 1.080236 3.137226 4.463162 4.871248 5.415287 33 H 3.151148 1.079553 2.875934 4.062164 4.426041 34 H 5.111424 5.455391 4.160076 2.758439 2.217991 35 H 7.357911 6.902350 6.352154 5.383925 3.811581 36 H 5.944010 4.883080 2.756832 2.175855 2.211829 37 H 9.280391 9.329736 7.031192 5.733940 5.865838 38 H 11.216992 10.979241 8.583607 7.387427 7.379619 39 H 13.424733 12.994864 10.614509 9.476341 9.296437 40 H 12.362260 11.380610 9.328313 8.420045 7.829716 41 H 9.898639 8.991850 6.910826 5.949490 5.391841 42 H 4.146411 2.666620 1.086123 2.177527 2.913917 43 H 3.904326 3.175795 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412487 1.446708 0.000000 19 C 2.781831 2.387771 1.353005 0.000000 20 C 2.439716 2.728370 2.347077 1.338354 0.000000 21 C 2.639222 3.739879 4.070974 3.655343 2.644571 22 C 3.098698 4.144577 4.660773 4.595735 3.858134 23 C 4.749016 5.605001 6.334522 6.635194 6.124411 24 C 4.811364 5.542630 5.966585 6.145814 5.721614 25 C 6.043903 6.588859 6.820114 7.023039 6.761731 26 C 7.161121 7.706970 8.047618 8.346257 8.090297 27 C 8.347397 8.780890 8.986841 9.287704 9.134566 28 C 8.575513 8.889734 8.868523 9.090816 9.046385 29 C 7.677499 7.950081 7.780079 7.900340 7.887767 30 C 6.370629 6.748834 6.679363 6.776511 6.657907 31 C 9.930765 10.168113 10.061331 10.287529 10.318141 32 H 5.552584 6.185613 6.878959 6.532055 5.709905 33 H 5.514343 6.117267 6.007295 4.923631 3.922209 34 H 1.082048 2.112146 3.396917 3.863788 3.430031 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478092 4.393594 4.389315 3.711928 2.709438 37 H 5.579449 6.380703 7.197296 7.603409 7.135754 38 H 7.264164 7.900913 8.421341 8.772914 8.435992 39 H 9.232923 9.676670 9.953517 10.304661 10.143016 40 H 8.135193 8.303301 7.946404 7.991474 8.076088 41 H 5.778134 6.116007 5.891709 5.864472 5.767031 42 H 4.308446 5.250515 5.277288 4.279119 2.972931 43 H 4.677028 5.874029 6.294267 5.557453 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612439 2.217129 1.367465 0.000000 25 C 4.864654 3.588804 2.539607 1.475929 0.000000 26 C 6.093728 4.721148 3.028613 2.508381 1.400587 27 C 7.279499 5.973866 4.409862 3.779599 2.421906 28 C 7.451413 6.309434 5.209328 4.270313 2.794513 29 C 6.492429 5.521801 4.950463 3.765376 2.422025 30 C 5.132785 4.136959 3.768383 2.486257 1.400035 31 C 8.829592 7.727411 6.620464 5.705548 4.229764 32 H 6.297051 7.320482 9.048918 9.455286 10.881055 33 H 5.004243 6.457198 8.793362 8.604251 9.780501 34 H 2.955112 3.066130 4.302751 4.668294 5.993365 35 H 4.916763 5.316841 6.744204 6.290504 6.954507 36 H 1.085129 2.129937 4.480061 3.913379 4.952074 37 H 4.931858 3.482863 1.080094 2.211294 2.943431 38 H 6.288298 4.840435 2.737653 2.738088 2.162678 39 H 8.220286 6.865249 5.071069 4.653251 3.404501 40 H 6.953445 6.157568 5.889786 4.632796 3.404733 41 H 4.484258 3.744124 4.035077 2.678957 2.147580 42 H 2.758802 4.154203 6.486336 6.218802 7.371963 43 H 3.081957 4.118640 6.094767 6.157280 7.448121 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914065 13.229626 13.600996 12.716216 11.343615 33 H 11.051743 12.176314 12.170707 11.035472 9.787421 34 H 6.966116 8.225399 8.627646 7.874422 6.548866 35 H 8.135631 8.953953 8.743087 7.664039 6.696234 36 H 6.254268 7.324231 7.326311 6.256879 4.969292 37 H 2.922797 4.252808 5.282594 5.303598 4.304173 38 H 1.084274 2.131150 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612758 9.734917 9.782116 8.715266 7.447454 43 H 8.515115 9.743163 10.027391 9.145623 7.828209 31 32 33 34 35 31 C 0.000000 32 H 15.008755 0.000000 33 H 13.459447 4.166778 0.000000 34 H 10.014387 5.505083 6.080321 0.000000 35 H 9.845572 7.895429 7.002143 4.191046 0.000000 36 H 8.644364 6.866964 4.866068 3.964617 5.170751 37 H 6.622278 9.745366 9.771671 5.007314 7.547400 38 H 4.583020 11.782023 11.258112 6.909676 8.579333 39 H 2.675573 14.046860 13.148577 9.030501 9.907972 40 H 2.676266 13.178761 11.221776 8.455956 7.752402 41 H 4.596075 10.709146 8.915649 6.111845 5.939021 42 H 11.090749 5.195539 2.573252 4.784621 6.269206 43 H 11.391971 4.810917 3.530569 4.754608 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552092 0.000000 38 H 6.591016 2.279978 0.000000 39 H 8.313197 4.706327 2.453948 0.000000 40 H 6.588452 6.321193 4.956458 4.302970 0.000000 41 H 4.192352 4.776078 4.296114 4.955310 2.475529 42 H 2.492067 7.491964 8.824261 10.689297 8.995060 43 H 3.226169 6.971162 8.516616 10.593756 9.603840 41 42 43 41 H 0.000000 42 H 6.655270 0.000000 43 H 7.230335 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257202 0.0643493 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7267385409 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6925948340 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000004 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1315. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 3023 2939. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1315. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2149 415. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001317 -0.000000219 -0.000000108 2 9 -0.000000286 -0.000001756 -0.000000037 3 9 -0.000001164 0.000001170 0.000000112 4 8 0.000001128 0.000000668 -0.000000068 5 1 0.000001300 0.000000764 -0.000000101 6 7 0.000000035 0.000002067 -0.000000028 7 7 0.000001061 0.000001338 -0.000000056 8 7 0.000000347 0.000001727 0.000000051 9 7 0.000000124 -0.000000146 0.000000010 10 7 -0.000001111 -0.000001958 0.000000004 11 6 0.000000852 0.000001647 0.000000012 12 6 -0.000000247 0.000002193 -0.000000011 13 6 0.000000226 0.000001700 0.000000049 14 6 0.000000454 0.000001043 0.000000002 15 6 -0.000000336 0.000000072 0.000000017 16 6 0.000000085 -0.000000522 -0.000000005 17 6 -0.000000320 -0.000001004 0.000000036 18 6 -0.000001373 -0.000000888 0.000000072 19 6 -0.000001670 -0.000000041 0.000000132 20 6 -0.000000872 0.000000264 0.000000124 21 6 0.000000021 0.000000567 -0.000000023 22 6 0.000000450 0.000000095 -0.000000081 23 6 0.000001136 -0.000000763 -0.000000106 24 6 0.000000481 -0.000000579 -0.000000024 25 6 0.000000116 -0.000000906 0.000000004 26 6 0.000000582 -0.000001250 -0.000000075 27 6 0.000000244 -0.000001646 -0.000000104 28 6 -0.000000489 -0.000001419 -0.000000066 29 6 -0.000000912 -0.000000990 -0.000000024 30 6 -0.000000654 -0.000000765 0.000000045 31 6 -0.000000940 -0.000001611 0.000000237 32 1 0.000001204 0.000001427 -0.000000041 33 1 -0.000000696 0.000002444 0.000000102 34 1 0.000000669 -0.000000606 -0.000000079 35 1 -0.000001608 -0.000001437 0.000000098 36 1 -0.000000429 0.000000916 0.000000037 37 1 0.000001635 -0.000001057 -0.000000150 38 1 0.000001189 -0.000001244 -0.000000119 39 1 0.000000597 -0.000001771 -0.000000072 40 1 -0.000001578 -0.000001009 0.000000123 41 1 -0.000000995 -0.000000519 0.000000085 42 1 -0.000000289 0.000001916 0.000000047 43 1 0.000000716 0.000002088 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002444 RMS 0.000000901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000076 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 57 DE= 1.36D-12 DEPred=-1.42D-12 R=-9.62D-01 Trust test=-9.62D-01 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00162 0.00199 0.00383 0.01024 0.01093 Eigenvalues --- 0.01232 0.01427 0.01490 0.01595 0.01801 Eigenvalues --- 0.01882 0.01890 0.01966 0.02037 0.02097 Eigenvalues --- 0.02101 0.02151 0.02158 0.02179 0.02187 Eigenvalues --- 0.02202 0.02212 0.02227 0.02266 0.02361 Eigenvalues --- 0.02473 0.02508 0.02543 0.02566 0.02671 Eigenvalues --- 0.02835 0.03259 0.05021 0.05108 0.05401 Eigenvalues --- 0.05503 0.05952 0.06499 0.06683 0.06921 Eigenvalues --- 0.07811 0.08306 0.09110 0.10146 0.12247 Eigenvalues --- 0.12961 0.15118 0.15828 0.15934 0.15962 Eigenvalues --- 0.15990 0.16000 0.16005 0.16009 0.16143 Eigenvalues --- 0.16564 0.17677 0.18320 0.19988 0.20923 Eigenvalues --- 0.22006 0.22405 0.22831 0.22956 0.23861 Eigenvalues --- 0.23901 0.24322 0.24577 0.24650 0.24975 Eigenvalues --- 0.25007 0.25297 0.25568 0.25997 0.27975 Eigenvalues --- 0.29059 0.30064 0.30557 0.31119 0.32388 Eigenvalues --- 0.32838 0.33347 0.34355 0.34878 0.35024 Eigenvalues --- 0.35113 0.35178 0.35274 0.35371 0.35405 Eigenvalues --- 0.35443 0.35486 0.35621 0.35692 0.35779 Eigenvalues --- 0.35985 0.36049 0.36438 0.40276 0.41316 Eigenvalues --- 0.42123 0.42559 0.44067 0.45816 0.46572 Eigenvalues --- 0.46666 0.47899 0.48311 0.48956 0.49952 Eigenvalues --- 0.50630 0.51117 0.51850 0.52439 0.53400 Eigenvalues --- 0.55404 0.56695 0.57064 0.58146 0.61055 Eigenvalues --- 0.64396 0.67492 1.28406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.28592562D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62388749D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 -0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 -0.00000 0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 -0.00000 0.00000 -0.00000 -0.00000 2.97854 R22 2.77333 -0.00000 0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00001 0.00001 2.99718 R26 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 -0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 -0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27728 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94943 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 0.00000 0.00000 0.00000 2.12390 A12 1.92621 0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92440 -0.00000 0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 0.00000 -0.00000 -0.00000 1.97541 A22 2.00475 -0.00000 0.00000 -0.00001 -0.00001 2.00475 A23 2.00804 -0.00000 0.00000 -0.00001 -0.00001 2.00803 A24 2.11435 -0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 -0.00000 0.00000 0.00001 0.00001 2.11270 A26 2.02454 0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 -0.00000 0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07615 0.00000 0.00000 0.00001 0.00001 2.07616 A30 2.09336 -0.00000 0.00000 -0.00001 -0.00001 2.09335 A31 2.09809 0.00000 0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08389 A37 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 -0.00000 -0.00000 2.16625 A40 2.11885 -0.00000 0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 0.00000 0.00000 -0.00000 -0.00000 2.05894 A42 2.11175 0.00000 0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 -0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19299 A45 2.02696 -0.00000 0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 0.00001 0.00001 2.12946 A47 1.92664 0.00000 0.00000 -0.00001 -0.00001 1.92663 A48 1.94661 -0.00000 0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24897 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 -0.00000 0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20791 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07706 0.00000 0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09703 0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00666 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13244 0.00000 0.00000 0.00001 0.00001 3.13245 D3 -0.00769 -0.00000 0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00001 0.00001 3.12291 D5 -0.84934 0.00000 0.00000 0.00002 0.00002 -0.84932 D6 1.68032 -0.00000 0.00000 0.00001 0.00001 1.68033 D7 2.90251 0.00000 0.00000 0.00001 0.00001 2.90252 D8 -0.00796 0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11802 0.00000 0.00000 -0.00001 -0.00001 3.11801 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13526 D18 -3.11981 0.00000 0.00000 0.00001 0.00001 -3.11980 D19 0.01966 -0.00000 0.00000 0.00001 0.00001 0.01968 D20 -0.84165 -0.00000 0.00000 -0.00005 -0.00005 -0.84170 D21 -2.99531 -0.00000 0.00000 -0.00005 -0.00005 -2.99536 D22 1.21493 -0.00000 0.00000 -0.00005 -0.00005 1.21489 D23 2.27163 -0.00000 0.00000 -0.00006 -0.00006 2.27156 D24 0.11797 -0.00000 0.00000 -0.00006 -0.00006 0.11791 D25 -1.95497 -0.00000 0.00000 -0.00006 -0.00006 -1.95504 D26 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 0.00000 -0.00001 -0.00001 -3.13043 D28 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 0.00000 -0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 0.00000 0.00000 0.00000 1.17678 D31 -1.31005 -0.00000 0.00000 0.00001 0.00001 -1.31004 D32 -2.61581 0.00000 0.00000 -0.00000 -0.00000 -2.61581 D33 -2.99542 -0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 0.00001 0.00001 0.80094 D35 -0.50482 -0.00000 0.00000 -0.00000 -0.00000 -0.50482 D36 -0.89807 -0.00000 0.00000 0.00000 0.00000 -0.89806 D37 2.89829 -0.00000 0.00000 0.00001 0.00001 2.89830 D38 1.59253 -0.00000 0.00000 0.00000 0.00000 1.59253 D39 -0.03306 -0.00000 0.00000 -0.00001 -0.00001 -0.03307 D40 -2.58384 -0.00000 0.00000 -0.00002 -0.00002 -2.58386 D41 2.44363 0.00000 0.00000 -0.00002 -0.00002 2.44361 D42 -0.10715 0.00000 0.00000 -0.00003 -0.00003 -0.10718 D43 0.08073 -0.00000 0.00000 0.00001 0.00001 0.08074 D44 2.67714 -0.00000 0.00000 0.00001 0.00001 2.67715 D45 -2.39861 -0.00000 0.00000 0.00001 0.00001 -2.39859 D46 0.19780 -0.00000 0.00000 0.00001 0.00001 0.19781 D47 -2.87880 0.00000 0.00000 -0.00000 -0.00000 -2.87880 D48 0.27921 0.00000 0.00000 -0.00001 -0.00001 0.27920 D49 -0.25760 -0.00000 0.00000 0.00000 0.00000 -0.25760 D50 2.90040 -0.00000 0.00000 0.00000 0.00000 2.90040 D51 2.30481 -0.00000 0.00000 -0.00001 -0.00001 2.30480 D52 -0.82037 -0.00000 0.00000 -0.00001 -0.00001 -0.82038 D53 0.02712 0.00000 0.00000 -0.00000 -0.00000 0.02712 D54 3.06911 0.00000 0.00000 0.00001 0.00001 3.06911 D55 -2.54457 -0.00000 0.00000 -0.00001 -0.00001 -2.54458 D56 0.49742 0.00000 0.00000 -0.00000 -0.00000 0.49741 D57 1.18260 -0.00000 0.00000 -0.00001 -0.00001 1.18259 D58 -2.05860 -0.00000 0.00000 -0.00000 -0.00000 -2.05860 D59 -0.23421 -0.00000 0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57214 -0.00000 0.00000 -0.00000 -0.00000 -2.57214 D61 2.28111 -0.00000 0.00000 -0.00001 -0.00001 2.28110 D62 -0.05682 -0.00000 0.00000 -0.00001 -0.00001 -0.05683 D63 3.12940 -0.00000 0.00000 -0.00000 -0.00000 3.12940 D64 -0.20668 -0.00000 0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91832 -0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84725 -0.00000 0.00000 -0.00000 -0.00000 -2.84725 D68 0.46481 0.00000 0.00000 -0.00000 -0.00000 0.46481 D69 0.48524 0.00000 0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 0.00000 0.00000 -0.00000 -0.00000 -2.48589 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00000 0.00000 2.70799 D73 2.79025 0.00000 0.00000 0.00001 0.00001 2.79026 D74 -0.24871 -0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05471 -0.00000 0.00000 -0.00008 -0.00008 -0.05479 D76 3.07020 -0.00000 0.00000 -0.00006 -0.00006 3.07014 D77 1.28109 -0.00000 0.00000 -0.00007 -0.00007 1.28102 D78 -1.87717 -0.00000 0.00000 -0.00006 -0.00006 -1.87723 D79 -2.67215 -0.00000 0.00000 -0.00008 -0.00008 -2.67223 D80 0.45276 -0.00000 0.00000 -0.00006 -0.00006 0.45270 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12191 0.00000 0.00000 -0.00001 -0.00001 -3.12191 D84 0.00956 -0.00000 0.00000 -0.00001 -0.00001 0.00955 D85 -2.95248 -0.00000 0.00000 -0.00005 -0.00005 -2.95253 D86 0.18969 -0.00000 0.00000 -0.00005 -0.00005 0.18964 D87 0.19966 -0.00000 0.00000 -0.00005 -0.00005 0.19961 D88 -2.94136 -0.00000 0.00000 -0.00005 -0.00005 -2.94141 D89 -3.13206 -0.00000 0.00000 -0.00000 -0.00000 -3.13206 D90 0.02180 -0.00000 0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12036 -0.00000 0.00000 -0.00000 -0.00000 -3.12037 D93 3.13405 0.00000 0.00000 0.00000 0.00000 3.13405 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D102 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D105 0.00335 0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00150 0.00000 0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000410 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-7.425786D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721791 5.243767 7.310618 2 9 0 -1.084162 8.017459 3.886572 3 9 0 3.938001 9.708418 4.055901 4 8 0 3.114095 5.633790 4.849462 5 1 0 3.284143 5.418546 3.910722 6 7 0 5.212999 7.482214 0.928340 7 7 0 4.354783 6.046513 2.436335 8 7 0 4.959646 7.083858 3.063288 9 7 0 2.065436 7.505613 8.473209 10 7 0 -0.534372 9.408723 15.377001 11 6 0 4.530784 6.334505 1.159231 12 6 0 5.460266 7.926992 2.149619 13 6 0 4.959983 7.156836 4.514395 14 6 0 3.561068 6.918540 5.052951 15 6 0 2.448747 8.030805 4.953219 16 6 0 1.090574 7.559636 4.613997 17 6 0 0.150198 8.435706 4.211086 18 6 0 0.392202 9.854516 4.357287 19 6 0 1.681709 10.263491 4.334120 20 6 0 2.691167 9.395239 4.469494 21 6 0 3.116203 7.540173 6.305738 22 6 0 2.334982 6.873591 7.367697 23 6 0 1.062586 5.467382 8.877201 24 6 0 1.343718 6.721202 9.345028 25 6 0 0.941891 7.282062 10.649764 26 6 0 0.408209 6.470597 11.658899 27 6 0 0.024758 7.012433 12.875028 28 6 0 0.177391 8.385443 13.100765 29 6 0 0.716086 9.205953 12.103677 30 6 0 1.093936 8.652884 10.890242 31 6 0 -0.216170 8.951374 14.359644 32 1 0 4.154092 5.693270 0.375757 33 1 0 5.983871 8.833319 2.413902 34 1 0 0.855415 6.507570 4.707193 35 1 0 -0.445362 10.491040 4.637745 36 1 0 3.761029 8.313035 6.711185 37 1 0 0.503640 4.675716 9.354117 38 1 0 0.298375 5.402902 11.505232 39 1 0 -0.386170 6.376947 13.651039 40 1 0 0.834940 10.268822 12.280727 41 1 0 1.511499 9.282080 10.113505 42 1 0 5.357494 8.124341 4.806939 43 1 0 5.603528 6.368697 4.913129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224063 0.000000 3 F 5.952973 5.301900 0.000000 4 O 2.854456 4.922845 4.232157 0.000000 5 H 3.745769 5.083014 4.341844 0.977998 0.000000 6 N 7.611351 6.977956 4.045150 4.816355 4.107775 7 N 5.597829 5.964055 4.025699 2.744601 1.927286 8 N 5.648846 6.170659 2.986194 2.949437 2.509725 9 N 2.566253 5.587414 5.279343 4.211288 5.163079 10 N 9.354339 11.587400 12.176176 11.763949 12.727063 11 C 6.849797 6.465164 4.486132 4.014451 3.156548 12 C 6.914608 6.771612 3.020708 4.248817 3.758896 13 C 4.686639 6.137306 2.786617 2.416451 2.488877 14 C 3.359295 4.913881 2.986571 1.375418 1.905612 15 C 3.722012 3.690443 2.416080 2.489806 2.934039 16 C 3.610187 2.338424 3.610621 2.803384 3.144934 17 C 4.718631 1.343088 3.998916 4.128310 4.360629 18 C 5.634623 2.403331 3.561583 5.046331 5.314186 19 C 5.835990 3.590961 2.340164 4.873544 5.120601 20 C 5.123124 4.060934 1.350458 3.804174 4.059302 21 C 2.868388 4.870650 3.230852 2.398966 3.203998 22 C 1.742294 5.011707 4.644772 2.913010 3.868945 23 C 1.714274 6.001483 7.035577 4.523169 5.440921 24 C 2.542552 6.113070 6.605197 4.952454 5.915559 25 C 3.989083 7.098343 7.638254 6.409273 7.373841 26 C 4.705120 8.064057 8.986017 7.374991 8.331390 27 C 6.080358 9.112196 10.017924 8.709441 9.670721 28 C 6.766172 9.307431 9.884433 9.180403 10.144519 29 C 6.299505 8.495542 8.683313 8.434122 9.384236 30 C 4.982969 7.362015 7.477371 7.048899 7.998228 31 C 8.197000 10.550395 11.135411 10.608515 11.572080 32 H 7.362774 6.720639 5.450832 4.593383 3.650789 33 H 7.418089 7.265774 2.765419 4.940096 4.603224 34 H 3.020865 2.591360 4.491319 2.425978 2.778320 35 H 6.274924 2.662879 4.490536 6.025565 6.337820 36 H 3.733393 5.616198 3.004820 3.326092 4.055623 37 H 2.445907 6.601698 8.074282 5.293798 6.157397 38 H 4.432405 8.172594 9.342210 7.230550 8.160370 39 H 6.777059 9.925889 11.039195 9.501152 10.452918 40 H 7.123177 8.900192 8.808564 9.049959 9.979015 41 H 4.920200 6.863776 6.539438 6.602157 7.519553 42 H 5.271096 6.507952 2.255731 3.352236 3.524672 43 H 4.699075 6.964010 3.829172 2.596424 2.699472 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175130 6.619210 6.149925 0.000000 10 N 15.668680 14.236191 13.682718 7.618607 0.000000 11 C 1.354978 1.320950 2.090666 7.806646 15.402974 12 C 1.323061 2.200114 1.340256 7.189591 14.597769 13 C 3.609666 2.432575 1.452942 4.916529 12.379626 14 C 4.478730 2.870034 2.437645 3.778854 11.382427 15 C 4.913420 3.728954 3.282250 3.579537 10.929450 16 C 5.530322 4.205570 4.195330 3.980803 11.040916 17 C 6.108807 5.151361 5.125985 4.764337 11.229117 18 C 6.373820 5.821769 5.496592 5.025721 11.067582 19 C 5.639579 5.341331 4.740248 4.988506 11.295436 20 C 4.749640 4.256210 3.530708 4.471237 11.374445 21 C 5.772030 4.328670 3.757658 2.408991 9.955199 22 C 7.079458 5.392772 5.045891 1.301639 8.877446 23 C 9.190750 7.256633 7.183430 2.307229 7.767357 24 C 9.294682 7.566489 7.257184 1.377042 6.865471 25 C 10.620194 8.979691 8.586983 2.459618 5.389694 26 C 11.800605 10.040468 9.745574 3.737148 4.831700 27 C 13.033108 11.342329 10.983099 4.876843 3.509231 28 C 13.203829 11.689793 11.194420 5.074750 2.595180 29 C 12.168881 10.801837 10.209786 4.229917 3.509902 30 C 10.843276 9.428406 8.869429 2.846417 4.832565 31 C 14.561396 13.095692 12.565205 6.476578 1.159929 32 H 2.151036 2.100247 3.131369 8.556623 16.150034 33 H 2.150958 3.228114 2.128697 7.337039 14.521037 34 H 5.849633 4.197017 4.458615 4.079597 11.144191 35 H 7.404713 6.902277 6.580420 5.470618 10.794024 36 H 6.019948 4.874834 4.031713 2.575209 9.733827 37 H 10.052274 8.035303 8.076489 3.350152 7.730068 38 H 11.846844 9.955580 9.788743 4.091095 5.632998 39 H 13.944152 12.180124 11.881833 5.839022 3.491787 40 H 12.482359 11.275161 10.588597 4.862780 3.493093 41 H 10.065182 8.802960 8.150305 2.480575 5.648541 42 H 3.934049 3.307955 2.069108 4.966086 12.169221 43 H 4.155837 2.792431 2.085174 5.146343 12.506326 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536847 0.000000 14 C 4.054936 3.612931 1.517824 0.000000 15 C 4.648297 4.115847 2.694938 1.576178 0.000000 16 C 5.027067 5.030141 3.891593 2.589793 1.477061 17 C 5.737456 5.718851 4.986134 3.826821 2.449089 18 C 6.304435 5.854436 5.307238 4.375570 2.812549 19 C 5.799490 4.950633 4.520053 3.903512 2.440598 20 C 4.869305 3.899420 3.187474 2.689087 1.467800 21 C 5.471856 4.787232 2.599111 1.467586 1.586040 22 C 6.607360 6.172956 3.887439 2.619801 2.679886 23 C 8.505726 8.405334 6.089173 4.793033 4.887762 24 C 8.792849 8.376980 6.049971 4.835029 4.714248 25 C 10.190596 9.648011 7.335087 6.190037 5.939853 26 C 11.280832 10.866038 8.499029 7.333466 7.180821 27 C 12.570750 12.058837 9.709658 8.584823 8.346727 28 C 12.874727 12.167438 9.904968 8.852591 8.465655 29 C 11.940605 11.100732 8.933462 7.939705 7.450647 30 C 10.577305 9.797461 7.604991 6.570285 6.121334 31 C 14.269986 13.503925 11.266847 10.247657 9.819881 32 H 1.080236 3.137227 4.463161 4.871253 5.415296 33 H 3.151148 1.079553 2.875937 4.062134 4.425975 34 H 5.111392 5.455328 4.160071 2.758442 2.217991 35 H 7.357913 6.902286 6.352156 5.383924 3.811581 36 H 5.944014 4.883064 2.756840 2.175854 2.211827 37 H 9.280389 9.329723 7.031205 5.733947 5.865830 38 H 11.216992 10.979237 8.583628 7.387439 7.379623 39 H 13.424735 12.994849 10.614510 9.476345 9.296454 40 H 12.362273 11.380560 9.328255 8.420030 7.829780 41 H 9.898652 8.991802 6.910769 5.949476 5.391908 42 H 4.146413 2.666620 1.086123 2.177527 2.913924 43 H 3.904318 3.175814 1.092841 2.119793 3.566070 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446707 0.000000 19 C 2.781835 2.387773 1.353006 0.000000 20 C 2.439717 2.728369 2.347076 1.338354 0.000000 21 C 2.639231 3.739883 4.070973 3.655340 2.644563 22 C 3.098721 4.144596 4.660780 4.595734 3.858128 23 C 4.749023 5.605001 6.334507 6.635176 6.124396 24 C 4.811414 5.542687 5.966623 6.145832 5.721619 25 C 6.043975 6.588949 6.820186 7.023077 6.761747 26 C 7.161164 7.707019 8.047651 8.346270 8.090301 27 C 8.347456 8.780964 8.986899 9.287732 9.134577 28 C 8.575610 8.889863 8.868637 9.090880 9.046413 29 C 7.677624 7.950252 7.780237 7.900433 7.887809 30 C 6.370750 6.748995 6.679509 6.776597 6.657946 31 C 9.930868 10.168253 10.061457 10.287601 10.318173 32 H 5.552580 6.185617 6.878980 6.532092 5.709939 33 H 5.514258 6.117164 6.007191 4.923538 3.922131 34 H 1.082048 2.112146 3.396917 3.863792 3.430032 35 H 3.309500 2.182000 1.088730 2.160648 3.326695 36 H 3.478094 4.393591 4.389304 3.711911 2.709418 37 H 5.579446 6.380691 7.197270 7.603384 7.135735 38 H 7.264172 7.900913 8.421329 8.772900 8.435983 39 H 9.232965 9.676719 9.953550 10.304675 10.143020 40 H 8.135341 8.303510 7.946607 7.991596 8.076143 41 H 5.778285 6.116211 5.891906 5.864591 5.767086 42 H 4.308449 5.250516 5.277293 4.279126 2.972937 43 H 4.677026 5.874027 6.294268 5.557458 4.223579 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.889245 2.423844 0.000000 24 C 3.612437 2.217129 1.367465 0.000000 25 C 4.864650 3.588805 2.539609 1.475930 0.000000 26 C 6.093731 4.721152 3.028612 2.508382 1.400587 27 C 7.279499 5.973868 4.409863 3.779600 2.421906 28 C 7.451408 6.309434 5.209332 4.270314 2.794514 29 C 6.492417 5.521797 4.950467 3.765376 2.422025 30 C 5.132774 4.136955 3.768387 2.486257 1.400035 31 C 8.829587 7.727411 6.620468 5.705550 4.229765 32 H 6.297057 7.320487 9.048921 9.455297 10.881071 33 H 5.004211 6.457167 8.793339 8.604217 9.780459 34 H 2.955127 3.066165 4.302776 4.668360 5.993452 35 H 4.916763 5.316849 6.744185 6.290548 6.954594 36 H 1.085129 2.129934 4.480064 3.913369 4.952056 37 H 4.931857 3.482863 1.080094 2.211295 2.943435 38 H 6.288308 4.840443 2.737649 2.738090 2.162679 39 H 8.220289 6.865254 5.071068 4.653252 3.404501 40 H 6.953429 6.157563 5.889791 4.632795 3.404733 41 H 4.484240 3.744116 4.035083 2.678956 2.147580 42 H 2.758811 4.154207 6.486347 6.218797 7.371946 43 H 3.081964 4.118643 6.094784 6.157269 7.448093 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425787 1.399147 0.000000 30 C 2.413178 2.788117 2.407902 1.386031 0.000000 31 C 3.719963 2.453900 1.435251 2.454241 3.720514 32 H 11.914074 13.229639 13.601020 12.716246 11.343644 33 H 11.051716 12.176280 12.170654 11.035405 9.787357 34 H 6.966173 8.225472 8.627755 7.874558 6.548996 35 H 8.135671 8.954024 8.743229 7.664239 6.696415 36 H 6.254267 7.324224 7.326284 6.256833 4.969246 37 H 2.922794 4.252810 5.282602 5.303608 4.304183 38 H 1.084274 2.131149 3.384658 3.872443 3.401986 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872373 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612761 9.734910 9.782085 8.715213 7.447406 43 H 8.515113 9.743147 10.027343 9.145551 7.828142 31 32 33 34 35 31 C 0.000000 32 H 15.008781 0.000000 33 H 13.459391 4.166777 0.000000 34 H 10.014503 5.505060 6.080243 0.000000 35 H 9.845731 7.895449 7.002039 4.191047 0.000000 36 H 8.644335 6.866972 4.866041 3.964629 5.170743 37 H 6.622287 9.745366 9.771651 5.007328 7.547368 38 H 4.583021 11.782023 11.258104 6.909697 8.579316 39 H 2.675574 14.046867 13.148552 9.030557 9.908013 40 H 2.676266 13.178799 11.221693 8.456113 7.752659 41 H 4.596075 10.709182 8.915570 6.112001 5.939262 42 H 11.090712 5.195542 2.573252 4.784623 6.269213 43 H 11.391917 4.810905 3.530603 4.754605 7.325205 36 37 38 39 40 36 H 0.000000 37 H 5.552096 0.000000 38 H 6.591035 2.279962 0.000000 39 H 8.313199 4.706324 2.453946 0.000000 40 H 6.588391 6.321205 4.956457 4.302970 0.000000 41 H 4.192281 4.776091 4.296114 4.955309 2.475528 42 H 2.492079 7.491978 8.824287 10.689301 8.994987 43 H 3.226183 6.971185 8.516644 10.593754 9.603745 41 42 43 41 H 0.000000 42 H 6.655200 0.000000 43 H 7.230243 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257179 0.0643489 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7254925833 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6913489001 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000016 -0.000003 0.000001 Rot= 1.000000 0.000000 -0.000001 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2242 2159. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2671 604. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001405 -0.000000434 -0.000000108 2 9 -0.000000121 -0.000001638 -0.000000039 3 9 -0.000000899 0.000001206 -0.000000125 4 8 0.000001563 0.000001011 -0.000000538 5 1 0.000001265 0.000000914 0.000000349 6 7 0.000000415 0.000002123 0.000000049 7 7 0.000000802 0.000001377 -0.000000102 8 7 0.000000226 0.000001735 0.000000144 9 7 0.000000167 0.000000102 -0.000000078 10 7 -0.000001264 -0.000001758 0.000000296 11 6 0.000000682 0.000001607 0.000000094 12 6 -0.000000130 0.000002278 -0.000000452 13 6 0.000000474 0.000002147 0.000000016 14 6 -0.000000529 -0.000000822 0.000000216 15 6 0.000000390 0.000001164 0.000000419 16 6 -0.000000114 -0.000000384 -0.000000044 17 6 -0.000000499 -0.000001657 0.000000009 18 6 -0.000001108 -0.000000189 0.000000119 19 6 -0.000002005 -0.000000178 0.000000021 20 6 -0.000001283 -0.000000263 0.000000345 21 6 0.000000636 0.000001133 -0.000000949 22 6 -0.000000051 0.000000025 0.000000253 23 6 0.000001286 -0.000000946 -0.000000124 24 6 0.000000339 -0.000000642 -0.000000093 25 6 0.000000082 -0.000000951 -0.000000054 26 6 0.000000564 -0.000001458 -0.000000043 27 6 0.000000147 -0.000001649 0.000000151 28 6 -0.000000575 -0.000001268 0.000000067 29 6 -0.000000896 -0.000000827 -0.000000018 30 6 -0.000000644 -0.000000577 0.000000145 31 6 -0.000000617 -0.000002090 -0.000000402 32 1 0.000001140 0.000001429 0.000000080 33 1 -0.000000645 0.000002288 0.000000251 34 1 0.000000702 -0.000000570 -0.000000050 35 1 -0.000001651 -0.000001617 0.000000072 36 1 -0.000000409 0.000000672 0.000000296 37 1 0.000001660 -0.000000929 -0.000000161 38 1 0.000001221 -0.000001143 -0.000000092 39 1 0.000000653 -0.000001736 -0.000000159 40 1 -0.000001600 -0.000001090 0.000000084 41 1 -0.000001044 -0.000000546 0.000000121 42 1 -0.000000332 0.000001935 0.000000071 43 1 0.000000597 0.000002216 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002288 RMS 0.000000948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000595 RMS 0.000000126 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 58 DE= -4.27D-11 DEPred=-7.43D-11 R= 5.76D-01 Trust test= 5.76D-01 RLast= 2.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00168 0.00229 0.00305 0.01014 0.01090 Eigenvalues --- 0.01203 0.01425 0.01506 0.01601 0.01802 Eigenvalues --- 0.01883 0.01889 0.01993 0.02028 0.02093 Eigenvalues --- 0.02100 0.02150 0.02159 0.02173 0.02188 Eigenvalues --- 0.02202 0.02213 0.02226 0.02267 0.02381 Eigenvalues --- 0.02471 0.02509 0.02554 0.02573 0.02673 Eigenvalues --- 0.02879 0.03262 0.04939 0.05112 0.05392 Eigenvalues --- 0.05555 0.05972 0.06509 0.06664 0.06875 Eigenvalues --- 0.07646 0.08311 0.09134 0.10084 0.12232 Eigenvalues --- 0.13043 0.15286 0.15844 0.15960 0.15978 Eigenvalues --- 0.15988 0.16002 0.16006 0.16010 0.16147 Eigenvalues --- 0.16538 0.17652 0.18373 0.20193 0.20937 Eigenvalues --- 0.22018 0.22338 0.22887 0.22965 0.23894 Eigenvalues --- 0.23896 0.24336 0.24548 0.24598 0.24984 Eigenvalues --- 0.25007 0.25295 0.25660 0.25998 0.27754 Eigenvalues --- 0.28968 0.30184 0.30485 0.31031 0.32446 Eigenvalues --- 0.32848 0.33325 0.34369 0.34874 0.35029 Eigenvalues --- 0.35096 0.35183 0.35268 0.35371 0.35417 Eigenvalues --- 0.35458 0.35519 0.35624 0.35695 0.35782 Eigenvalues --- 0.35993 0.36061 0.36538 0.40304 0.41145 Eigenvalues --- 0.42129 0.42560 0.44297 0.45820 0.46554 Eigenvalues --- 0.46665 0.47862 0.48393 0.48964 0.50002 Eigenvalues --- 0.50779 0.51078 0.51869 0.52315 0.53419 Eigenvalues --- 0.55208 0.56716 0.57117 0.58222 0.61071 Eigenvalues --- 0.64380 0.67533 1.28479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.60146132D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64423 0.35577 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 0.00000 0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 -0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05247 -0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97854 0.00000 0.00000 -0.00000 -0.00000 2.97854 R22 2.77333 -0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99718 R26 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 0.00000 -0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 -0.00000 0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 -0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 0.00000 -0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 0.00000 -0.00000 0.00000 -0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 0.00000 -0.00000 0.00000 0.00000 2.00039 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12390 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 -0.00000 0.00000 0.00000 0.00000 1.92439 A16 1.89002 0.00000 -0.00000 0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 -0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 -0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 -0.00000 -0.00000 -0.00000 1.90564 A21 1.97541 -0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00803 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 -0.00000 -0.00000 2.11435 A25 2.11270 -0.00000 -0.00000 -0.00000 -0.00000 2.11270 A26 2.02454 -0.00000 -0.00000 0.00000 -0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 0.00000 0.00000 0.00000 0.00001 2.09335 A31 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A32 2.08312 -0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08389 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 0.00000 0.00000 2.06090 A39 2.16625 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00001 2.11885 A41 2.05894 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 -0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 0.00000 -0.00000 -0.00000 -0.00000 2.10810 A44 2.19299 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 -0.00000 -0.00000 0.00000 -0.00000 2.12946 A47 1.92663 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 -0.00000 0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07705 0.00000 0.00000 0.00000 0.00000 2.07706 A61 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 -0.00000 0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 -0.00000 0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 0.00000 -0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 0.00000 -0.00000 0.00000 0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 -0.00000 -0.00001 3.13245 D3 -0.00769 -0.00000 0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 -0.00000 0.00000 -0.00000 3.12291 D5 -0.84932 0.00000 -0.00001 0.00000 -0.00001 -0.84933 D6 1.68033 -0.00000 -0.00000 0.00000 -0.00000 1.68033 D7 2.90252 0.00000 -0.00000 0.00000 -0.00000 2.90252 D8 -0.00796 -0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 -0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 0.00000 0.00000 0.00000 0.00000 3.11801 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 -0.00000 0.00000 -0.00421 D17 3.13526 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11980 -0.00000 -0.00001 -0.00000 -0.00001 -3.11980 D19 0.01968 0.00000 -0.00001 0.00000 -0.00000 0.01967 D20 -0.84170 0.00000 0.00002 0.00000 0.00002 -0.84168 D21 -2.99536 0.00000 0.00002 0.00000 0.00002 -2.99534 D22 1.21489 0.00000 0.00002 0.00000 0.00002 1.21491 D23 2.27156 0.00000 0.00002 0.00000 0.00003 2.27159 D24 0.11791 0.00000 0.00002 0.00000 0.00003 0.11793 D25 -1.95504 0.00000 0.00002 0.00000 0.00003 -1.95501 D26 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 0.00000 0.00001 -3.13042 D28 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00254 D29 -3.13482 -0.00000 0.00000 -0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 -0.00000 -0.00000 -0.00000 1.17677 D31 -1.31004 -0.00000 -0.00000 -0.00001 -0.00001 -1.31005 D32 -2.61581 0.00000 0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 0.00000 -0.00000 -0.00000 -0.00000 -2.99542 D34 0.80094 -0.00000 -0.00000 -0.00001 -0.00001 0.80094 D35 -0.50482 0.00000 0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89806 -0.00000 -0.00000 -0.00000 -0.00000 -0.89807 D37 2.89830 -0.00000 -0.00000 -0.00001 -0.00001 2.89829 D38 1.59253 0.00000 -0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 0.00000 0.00000 0.00000 0.00001 -0.03307 D40 -2.58386 0.00000 0.00001 0.00000 0.00001 -2.58385 D41 2.44361 0.00000 0.00001 0.00000 0.00001 2.44362 D42 -0.10718 0.00000 0.00001 0.00000 0.00001 -0.10716 D43 0.08074 -0.00000 -0.00000 -0.00000 -0.00000 0.08074 D44 2.67715 -0.00000 -0.00000 -0.00000 -0.00001 2.67714 D45 -2.39859 -0.00000 -0.00000 -0.00000 -0.00000 -2.39860 D46 0.19781 -0.00000 -0.00000 -0.00000 -0.00001 0.19781 D47 -2.87880 -0.00000 0.00000 -0.00000 -0.00000 -2.87880 D48 0.27920 -0.00000 0.00000 -0.00000 -0.00000 0.27920 D49 -0.25760 -0.00000 -0.00000 -0.00001 -0.00001 -0.25760 D50 2.90040 -0.00000 -0.00000 -0.00001 -0.00001 2.90040 D51 2.30480 0.00000 0.00000 -0.00001 -0.00000 2.30480 D52 -0.82038 0.00000 0.00000 -0.00001 -0.00000 -0.82038 D53 0.02712 -0.00000 0.00000 0.00001 0.00001 0.02713 D54 3.06911 -0.00000 -0.00000 0.00001 0.00000 3.06912 D55 -2.54458 0.00000 0.00000 0.00001 0.00002 -2.54457 D56 0.49741 0.00000 0.00000 0.00001 0.00001 0.49742 D57 1.18259 0.00000 0.00000 0.00001 0.00002 1.18261 D58 -2.05860 -0.00000 0.00000 0.00001 0.00001 -2.05859 D59 -0.23421 -0.00000 0.00000 0.00000 0.00000 -0.23421 D60 -2.57214 -0.00000 0.00000 0.00000 0.00000 -2.57214 D61 2.28110 0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 0.00000 0.00000 -0.00000 0.00000 -0.05683 D63 3.12940 -0.00000 0.00000 -0.00000 0.00000 3.12940 D64 -0.20668 -0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 -0.00000 0.00000 0.00000 2.91833 D67 -2.84725 0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46481 0.00000 0.00000 0.00000 0.00001 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48589 -0.00000 0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70799 -0.00000 -0.00000 -0.00000 -0.00000 2.70798 D73 2.79026 -0.00000 -0.00000 -0.00001 -0.00001 2.79024 D74 -0.24871 -0.00000 -0.00000 -0.00000 -0.00000 -0.24871 D75 -0.05479 0.00000 0.00003 -0.00000 0.00002 -0.05477 D76 3.07014 -0.00000 0.00002 -0.00001 0.00002 3.07016 D77 1.28102 0.00000 0.00003 -0.00001 0.00002 1.28104 D78 -1.87723 -0.00000 0.00002 -0.00001 0.00001 -1.87722 D79 -2.67223 0.00000 0.00003 -0.00000 0.00002 -2.67221 D80 0.45270 0.00000 0.00002 -0.00000 0.00002 0.45272 D81 0.00751 0.00000 -0.00000 0.00000 -0.00000 0.00751 D82 3.13898 0.00000 -0.00000 0.00000 0.00000 3.13898 D83 -3.12191 0.00000 0.00000 -0.00000 0.00000 -3.12191 D84 0.00955 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95253 0.00000 0.00002 -0.00000 0.00002 -2.95251 D86 0.18964 -0.00000 0.00002 -0.00000 0.00001 0.18965 D87 0.19961 -0.00000 0.00002 -0.00000 0.00001 0.19963 D88 -2.94141 -0.00000 0.00002 -0.00001 0.00001 -2.94139 D89 -3.13206 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 -0.00000 0.00000 -0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13405 0.00000 -0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 -0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 -0.00000 0.00000 -0.00000 -0.00698 D96 3.13579 -0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 -0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00141 0.00000 -0.00000 0.00000 0.00000 -0.00141 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 -0.00000 0.00000 -0.00000 3.13398 D104 -0.00438 0.00000 -0.00000 0.00000 -0.00000 -0.00438 D105 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.070316D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721813 5.243761 7.310625 2 9 0 -1.084169 8.017482 3.886609 3 9 0 3.938001 9.708409 4.055869 4 8 0 3.114089 5.633791 4.849457 5 1 0 3.284130 5.418551 3.910715 6 7 0 5.213017 7.482197 0.928333 7 7 0 4.354761 6.046519 2.436328 8 7 0 4.959644 7.083853 3.063281 9 7 0 2.065434 7.505616 8.473205 10 7 0 -0.534393 9.408722 15.376991 11 6 0 4.530774 6.334504 1.159224 12 6 0 5.460287 7.926973 2.149612 13 6 0 4.959980 7.156832 4.514389 14 6 0 3.561066 6.918538 5.052947 15 6 0 2.448752 8.030810 4.953225 16 6 0 1.090572 7.559647 4.614013 17 6 0 0.150197 8.435722 4.211112 18 6 0 0.392208 9.854531 4.357314 19 6 0 1.681718 10.263496 4.334131 20 6 0 2.691174 9.395241 4.469492 21 6 0 3.116210 7.540172 6.305737 22 6 0 2.334988 6.873591 7.367696 23 6 0 1.062602 5.467376 8.877205 24 6 0 1.343722 6.721201 9.345026 25 6 0 0.941888 7.282062 10.649760 26 6 0 0.408229 6.470592 11.658903 27 6 0 0.024774 7.012428 12.875030 28 6 0 0.177378 8.385442 13.100757 29 6 0 0.716050 9.205958 12.103662 30 6 0 1.093905 8.652889 10.890228 31 6 0 -0.216188 8.951373 14.359635 32 1 0 4.154071 5.693275 0.375752 33 1 0 5.983913 8.833287 2.413897 34 1 0 0.855410 6.507582 4.707210 35 1 0 -0.445349 10.491058 4.637785 36 1 0 3.761045 8.313026 6.711185 37 1 0 0.503662 4.675708 9.354124 38 1 0 0.298419 5.402894 11.505244 39 1 0 -0.386136 6.376938 13.651048 40 1 0 0.834882 10.268830 12.280704 41 1 0 1.511451 9.282089 10.113485 42 1 0 5.357493 8.124337 4.806932 43 1 0 5.603525 6.368694 4.913123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224074 0.000000 3 F 5.952984 5.301894 0.000000 4 O 2.854453 4.922848 4.232154 0.000000 5 H 3.745768 5.083017 4.341832 0.977998 0.000000 6 N 7.611357 6.978000 4.045141 4.816359 4.107778 7 N 5.597822 5.964057 4.025673 2.744595 1.927281 8 N 5.648842 6.170673 2.986182 2.949437 2.509725 9 N 2.566253 5.587385 5.279362 4.211289 5.163079 10 N 9.354338 11.587350 12.176203 11.763949 12.727061 11 C 6.849797 6.465186 4.486109 4.014450 3.156547 12 C 6.914613 6.771651 3.020710 4.248822 3.758899 13 C 4.686631 6.137310 2.786616 2.416452 2.488879 14 C 3.359291 4.913882 2.986575 1.375417 1.905610 15 C 3.722018 3.690444 2.416082 2.489807 2.934038 16 C 3.610195 2.338424 3.610617 2.803387 3.144936 17 C 4.718641 1.343088 3.998912 4.128312 4.360631 18 C 5.634634 2.403332 3.561582 5.046334 5.314187 19 C 5.835997 3.590958 2.340164 4.873542 5.120596 20 C 5.123132 4.060934 1.350458 3.804173 4.059297 21 C 2.868388 4.870646 3.230866 2.398967 3.203998 22 C 1.742294 5.011695 4.644787 2.913011 3.868945 23 C 1.714274 6.001476 7.035592 4.523168 5.440919 24 C 2.542552 6.113045 6.605216 4.952454 5.915557 25 C 3.989083 7.098307 7.638276 6.409273 7.373840 26 C 4.705119 8.064036 8.986038 7.374990 8.331388 27 C 6.080357 9.112168 10.017948 8.709440 9.670719 28 C 6.766171 9.307386 9.884459 9.180403 10.144517 29 C 6.299505 8.495482 8.683340 8.434124 9.384235 30 C 4.982969 7.361958 7.477397 7.048901 7.998227 31 C 8.196998 10.550347 11.135438 10.608515 11.572078 32 H 7.362772 6.720656 5.450803 4.593380 3.650785 33 H 7.418096 7.265824 2.765442 4.940103 4.603229 34 H 3.020872 2.591361 4.491315 2.425980 2.778323 35 H 6.274933 2.662881 4.490537 6.025566 6.337821 36 H 3.733388 5.616198 3.004848 3.326092 4.055623 37 H 2.445907 6.601695 8.074297 5.293796 6.157395 38 H 4.432404 8.172589 9.342227 7.230547 8.160367 39 H 6.777057 9.925871 11.039217 9.501150 10.452916 40 H 7.123177 8.900121 8.808594 9.049961 9.979015 41 H 4.920201 6.863706 6.539465 6.602160 7.519553 42 H 5.271088 6.507951 2.255734 3.352237 3.524673 43 H 4.699061 6.964014 3.829172 2.596426 2.699479 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175140 6.619204 6.149928 0.000000 10 N 15.668693 14.236186 13.682723 7.618607 0.000000 11 C 1.354978 1.320950 2.090666 7.806646 15.402975 12 C 1.323061 2.200114 1.340256 7.189604 14.597785 13 C 3.609666 2.432576 1.452942 4.916531 12.379631 14 C 4.478738 2.870029 2.437646 3.778854 11.382429 15 C 4.913439 3.728947 3.282254 3.579529 10.929442 16 C 5.530352 4.205568 4.195339 3.980784 11.040891 17 C 6.108846 5.151360 5.125998 4.764312 11.229080 18 C 6.373859 5.821767 5.496603 5.025699 11.067548 19 C 5.639606 5.341321 4.740252 4.988494 11.295421 20 C 4.749656 4.256197 3.530708 4.471237 11.374445 21 C 5.772039 4.328664 3.757658 2.408992 9.955201 22 C 7.079467 5.392766 5.045892 1.301639 8.877445 23 C 9.190757 7.256625 7.183428 2.307229 7.767356 24 C 9.294691 7.566482 7.257184 1.377042 6.865471 25 C 10.620205 8.979685 8.586985 2.459619 5.389693 26 C 11.800613 10.040460 9.745572 3.737148 4.831699 27 C 13.033117 11.342322 10.983099 4.876843 3.509231 28 C 13.203841 11.689788 11.194424 5.074750 2.595180 29 C 12.168896 10.801833 10.209794 4.229919 3.509901 30 C 10.843290 9.428402 8.869437 2.846419 4.832565 31 C 14.561408 13.095686 12.565209 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556619 16.150028 33 H 2.150959 3.228113 2.128696 7.337057 14.521063 34 H 5.849660 4.197016 4.458624 4.079577 11.144164 35 H 7.404754 6.902275 6.580430 5.470589 10.793976 36 H 6.019957 4.874829 4.031713 2.575213 9.733834 37 H 10.052281 8.035296 8.076486 3.350153 7.730065 38 H 11.846848 9.955571 9.788737 4.091093 5.632998 39 H 13.944160 12.180116 11.881831 5.839021 3.491786 40 H 12.482376 11.275158 10.588608 4.862783 3.493093 41 H 10.065198 8.802958 8.150316 2.480579 5.648541 42 H 3.934049 3.307954 2.069108 4.966088 12.169229 43 H 4.155832 2.792440 2.085174 5.146345 12.506332 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054936 3.612940 1.517824 0.000000 15 C 4.648302 4.115868 2.694936 1.576178 0.000000 16 C 5.027080 5.030170 3.891595 2.589793 1.477062 17 C 5.737473 5.718887 4.986136 3.826822 2.449090 18 C 6.304451 5.854473 5.307240 4.375571 2.812551 19 C 5.799494 4.950662 4.520050 3.903510 2.440595 20 C 4.869303 3.899441 3.187471 2.689087 1.467800 21 C 5.471857 4.787242 2.599108 1.467586 1.586038 22 C 6.607361 6.172966 3.887438 2.619800 2.679883 23 C 8.505725 8.405341 6.089169 4.793030 4.887763 24 C 8.792848 8.376991 6.049971 4.835028 4.714243 25 C 10.190596 9.648024 7.335089 6.190037 5.939847 26 C 11.280831 10.866046 8.499026 7.333464 7.180817 27 C 12.570749 12.058847 9.709657 8.584822 8.346723 28 C 12.874728 12.167452 9.904972 8.852593 8.465648 29 C 11.940606 11.100752 8.933472 7.939709 7.450636 30 C 10.577306 9.797480 7.605001 6.570289 6.121323 31 C 14.269986 13.503941 11.266852 10.247658 9.819873 32 H 1.080236 3.137226 4.463162 4.871251 5.415297 33 H 3.151148 1.079553 2.875936 4.062147 4.426005 34 H 5.111405 5.455353 4.160073 2.758441 2.217991 35 H 7.357930 6.902324 6.352155 5.383923 3.811580 36 H 5.944014 4.883074 2.756836 2.175855 2.211829 37 H 9.280388 9.329729 7.031200 5.733945 5.865833 38 H 11.216989 10.979240 8.583618 7.387433 7.379623 39 H 13.424733 12.994857 10.614506 9.476343 9.296452 40 H 12.362275 11.380584 9.328269 8.420036 7.829768 41 H 9.898654 8.991825 6.910785 5.949482 5.391894 42 H 4.146413 2.666621 1.086123 2.177527 2.913919 43 H 3.904321 3.175806 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781831 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347077 1.338354 0.000000 21 C 2.639227 3.739880 4.070970 3.655337 2.644566 22 C 3.098712 4.144586 4.660772 4.595730 3.858131 23 C 4.749020 5.604996 6.334507 6.635178 6.124402 24 C 4.811399 5.542667 5.966608 6.145824 5.721621 25 C 6.043956 6.588922 6.820163 7.023066 6.761749 26 C 7.161153 7.707004 8.047640 8.346267 8.090305 27 C 8.347442 8.780944 8.986883 9.287726 9.134581 28 C 8.575587 8.889829 8.868606 9.090866 9.046414 29 C 7.677593 7.950207 7.780194 7.900411 7.887807 30 C 6.370719 6.748951 6.679468 6.776576 6.657943 31 C 9.930844 10.168218 10.061425 10.287587 10.318174 32 H 5.552588 6.185629 6.878990 6.532091 5.709932 33 H 5.514296 6.117212 6.007243 4.923584 3.922167 34 H 1.082048 2.112146 3.396918 3.863788 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478094 4.393592 4.389306 3.711916 2.709429 37 H 5.579446 6.380690 7.197273 7.603387 7.135743 38 H 7.264169 7.900910 8.421328 8.772902 8.435989 39 H 9.232956 9.676706 9.953541 10.304673 10.143025 40 H 8.135305 8.303456 7.946553 7.991569 8.076139 41 H 5.778247 6.116155 5.891850 5.864561 5.767080 42 H 4.308446 5.250514 5.277289 4.279119 2.972931 43 H 4.677027 5.874029 6.294268 5.557453 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539608 1.475930 0.000000 26 C 6.093730 4.721150 3.028612 2.508382 1.400587 27 C 7.279499 5.973867 4.409862 3.779599 2.421906 28 C 7.451410 6.309434 5.209330 4.270313 2.794514 29 C 6.492422 5.521799 4.950466 3.765376 2.422025 30 C 5.132778 4.136957 3.768386 2.486258 1.400036 31 C 8.829589 7.727411 6.620466 5.705549 4.229764 32 H 6.297056 7.320485 9.048918 9.455293 10.881067 33 H 5.004227 6.457182 8.793350 8.604233 9.780479 34 H 2.955122 3.066154 4.302769 4.668342 5.993430 35 H 4.916756 5.316837 6.744181 6.290525 6.954561 36 H 1.085129 2.129934 4.480062 3.913371 4.952061 37 H 4.931858 3.482863 1.080094 2.211294 2.943433 38 H 6.288305 4.840440 2.737649 2.738089 2.162679 39 H 8.220288 6.865252 5.071067 4.653252 3.404501 40 H 6.953435 6.157565 5.889790 4.632796 3.404733 41 H 4.484247 3.744119 4.035082 2.678957 2.147580 42 H 2.758807 4.154205 6.486344 6.218798 7.371950 43 H 3.081959 4.118639 6.094776 6.157267 7.448094 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914070 13.229634 13.601015 12.716241 11.343639 33 H 11.051729 12.176296 12.170678 11.035434 9.787385 34 H 6.966159 8.225455 8.627730 7.874525 6.548964 35 H 8.135652 8.953999 8.743186 7.664179 6.696358 36 H 6.254266 7.324225 7.326291 6.256846 4.969259 37 H 2.922794 4.252808 5.282599 5.303605 4.304180 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612758 9.734909 9.782091 8.715226 7.447418 43 H 8.515106 9.743142 10.027347 9.145563 7.828154 31 32 33 34 35 31 C 0.000000 32 H 15.008776 0.000000 33 H 13.459415 4.166777 0.000000 34 H 10.014477 5.505069 6.080274 0.000000 35 H 9.845685 7.895462 7.002092 4.191046 0.000000 36 H 8.644342 6.866971 4.866056 3.964626 5.170741 37 H 6.622283 9.745362 9.771661 5.007324 7.547368 38 H 4.583020 11.782019 11.258110 6.909692 8.579312 39 H 2.675573 14.046863 13.148565 9.030545 9.907997 40 H 2.676266 13.178794 11.221728 8.456076 7.752585 41 H 4.596075 10.709177 8.915604 6.111962 5.939188 42 H 11.090719 5.195541 2.573252 4.784620 6.269207 43 H 11.391921 4.810910 3.530588 4.754607 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591028 2.279965 0.000000 39 H 8.313197 4.706324 2.453947 0.000000 40 H 6.588409 6.321202 4.956457 4.302970 0.000000 41 H 4.192302 4.776087 4.296114 4.955310 2.475528 42 H 2.492074 7.491974 8.824277 10.689297 8.995006 43 H 3.226173 6.971175 8.516629 10.593745 9.603763 41 42 43 41 H 0.000000 42 H 6.655219 0.000000 43 H 7.230263 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257184 0.0643490 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7255619625 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6914182830 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3327 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 597. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 2986 2891. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001225 -0.000000282 -0.000000165 2 9 -0.000000275 -0.000001775 -0.000000062 3 9 -0.000001150 0.000001259 0.000000184 4 8 0.000001327 0.000000860 -0.000000150 5 1 0.000001300 0.000000769 -0.000000028 6 7 0.000000124 0.000002196 -0.000000067 7 7 0.000001124 0.000001488 -0.000000028 8 7 0.000000268 0.000001880 -0.000000064 9 7 0.000000143 -0.000000151 -0.000000071 10 7 -0.000001103 -0.000001964 -0.000000022 11 6 0.000000711 0.000001483 0.000000068 12 6 -0.000000180 0.000002020 0.000000146 13 6 0.000000338 0.000001834 -0.000000063 14 6 0.000000008 0.000000227 0.000000033 15 6 -0.000000122 0.000000712 0.000000020 16 6 0.000000088 -0.000000415 0.000000075 17 6 -0.000000372 -0.000001149 0.000000043 18 6 -0.000001417 -0.000000991 0.000000103 19 6 -0.000001393 0.000000125 0.000000035 20 6 -0.000001144 -0.000000073 0.000000154 21 6 0.000000238 0.000000688 -0.000000226 22 6 0.000000369 0.000000079 0.000000092 23 6 0.000001328 -0.000000768 -0.000000164 24 6 0.000000376 -0.000000541 0.000000029 25 6 0.000000139 -0.000000812 -0.000000018 26 6 0.000000593 -0.000001228 -0.000000187 27 6 0.000000177 -0.000001636 -0.000000012 28 6 -0.000000470 -0.000001533 -0.000000199 29 6 -0.000000843 -0.000000903 -0.000000025 30 6 -0.000000615 -0.000000947 0.000000004 31 6 -0.000000989 -0.000001547 0.000000451 32 1 0.000001182 0.000001417 -0.000000063 33 1 -0.000000728 0.000002423 0.000000137 34 1 0.000000649 -0.000000617 -0.000000061 35 1 -0.000001652 -0.000001424 0.000000056 36 1 -0.000000449 0.000000871 0.000000118 37 1 0.000001620 -0.000001044 -0.000000156 38 1 0.000001129 -0.000001242 -0.000000130 39 1 0.000000554 -0.000001742 -0.000000089 40 1 -0.000001546 -0.000001016 0.000000162 41 1 -0.000000972 -0.000000525 0.000000094 42 1 -0.000000351 0.000001907 0.000000049 43 1 0.000000758 0.000002086 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002423 RMS 0.000000906 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 0.000000120 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 59 DE= -2.41D-11 DEPred=-3.07D-11 R= 7.85D-01 Trust test= 7.85D-01 RLast= 9.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00051 0.00170 0.00391 0.01022 0.01102 Eigenvalues --- 0.01256 0.01449 0.01490 0.01600 0.01802 Eigenvalues --- 0.01886 0.01892 0.01985 0.02038 0.02096 Eigenvalues --- 0.02101 0.02151 0.02157 0.02187 0.02188 Eigenvalues --- 0.02202 0.02213 0.02226 0.02268 0.02374 Eigenvalues --- 0.02474 0.02511 0.02547 0.02586 0.02682 Eigenvalues --- 0.02861 0.03263 0.05113 0.05163 0.05392 Eigenvalues --- 0.05709 0.06279 0.06521 0.06757 0.07060 Eigenvalues --- 0.07877 0.08420 0.09278 0.10323 0.12415 Eigenvalues --- 0.12994 0.15452 0.15847 0.15961 0.15990 Eigenvalues --- 0.16000 0.16004 0.16009 0.16118 0.16306 Eigenvalues --- 0.16826 0.17734 0.18379 0.20359 0.20948 Eigenvalues --- 0.22025 0.22697 0.22951 0.23039 0.23860 Eigenvalues --- 0.23920 0.24338 0.24575 0.24759 0.24979 Eigenvalues --- 0.25008 0.25343 0.25611 0.26003 0.27983 Eigenvalues --- 0.29168 0.30339 0.30610 0.31617 0.32480 Eigenvalues --- 0.33243 0.33363 0.34446 0.34895 0.35026 Eigenvalues --- 0.35141 0.35227 0.35290 0.35374 0.35419 Eigenvalues --- 0.35460 0.35592 0.35682 0.35751 0.35777 Eigenvalues --- 0.35995 0.36175 0.36861 0.40267 0.41817 Eigenvalues --- 0.42172 0.42577 0.44245 0.45849 0.46650 Eigenvalues --- 0.46891 0.47897 0.48484 0.49324 0.50023 Eigenvalues --- 0.51054 0.51181 0.52223 0.52927 0.53583 Eigenvalues --- 0.55674 0.56685 0.57536 0.58798 0.61385 Eigenvalues --- 0.64401 0.68780 1.28681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.95429812D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26185 0.73815 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 -0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 -0.00000 0.00000 2.53807 R4 2.55200 0.00000 -0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 0.00000 2.59916 R7 2.56054 0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 0.00000 0.00000 -0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 -0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 -0.00000 0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 -0.00000 0.00000 -0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 0.00000 0.00000 2.05248 R20 2.06517 0.00000 0.00000 -0.00000 -0.00000 2.06517 R21 2.97854 -0.00000 0.00000 -0.00000 -0.00000 2.97854 R22 2.77334 -0.00000 -0.00000 0.00000 0.00000 2.77334 R23 2.79124 -0.00000 -0.00000 0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 0.00000 0.00000 2.77374 R25 2.99718 0.00000 0.00000 -0.00000 0.00000 2.99718 R26 2.54527 -0.00000 0.00000 -0.00000 0.00000 2.54527 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 0.00000 2.52912 R32 2.79168 0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 -0.00000 0.00000 0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 0.00000 0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 0.00000 0.00000 2.64568 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 -0.00000 0.00000 2.04832 R43 2.64400 0.00000 -0.00000 0.00000 -0.00000 2.64400 R44 2.71223 0.00000 0.00000 -0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 0.00000 0.00000 -0.00000 0.00000 2.04856 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 -0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 0.00000 -0.00000 0.00000 0.00000 1.79365 A5 1.91029 0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 0.00000 0.00000 2.09533 A7 2.27729 0.00000 0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 0.00000 0.00000 -0.00000 0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 -0.00000 0.00000 0.00000 2.15890 A11 2.12389 0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 -0.00000 0.00000 -0.00000 1.92621 A13 2.21286 0.00000 -0.00000 0.00000 -0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 0.00000 2.14411 A15 1.92439 -0.00000 -0.00000 0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 0.00000 0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 -0.00000 0.00000 -0.00000 1.97542 A22 2.00475 0.00000 -0.00000 0.00000 -0.00000 2.00475 A23 2.00804 0.00000 -0.00000 0.00000 -0.00000 2.00804 A24 2.11435 -0.00000 0.00000 -0.00000 0.00000 2.11435 A25 2.11270 -0.00000 0.00000 -0.00000 0.00000 2.11270 A26 2.02454 -0.00000 0.00000 -0.00000 0.00000 2.02454 A27 2.16552 0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 0.00000 -0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 -0.00000 0.00000 2.07616 A30 2.09335 0.00000 -0.00000 0.00000 -0.00000 2.09335 A31 2.09809 0.00000 -0.00000 0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 -0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 0.00000 -0.00000 2.10759 A35 2.07551 0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 0.00000 -0.00000 0.00000 2.08388 A37 2.04220 -0.00000 0.00000 -0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 0.00000 -0.00000 2.06090 A39 2.16626 0.00000 -0.00000 0.00000 -0.00000 2.16626 A40 2.11885 -0.00000 -0.00000 0.00000 -0.00000 2.11885 A41 2.05895 0.00000 -0.00000 0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 0.00000 0.00000 2.11175 A43 2.10810 0.00000 0.00000 -0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 -0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 0.00000 -0.00000 2.02696 A46 2.12946 -0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 0.00000 -0.00000 0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 0.00000 -0.00000 0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 -0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 0.00000 -0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 -0.00000 -0.00000 0.00000 -0.00000 2.10238 A54 2.24898 -0.00000 0.00000 -0.00000 0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 -0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 -0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 0.00000 0.00000 2.08788 A60 2.07706 0.00000 -0.00000 0.00000 -0.00000 2.07706 A61 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 0.00000 2.08860 A65 2.09908 0.00000 -0.00000 0.00000 -0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 -0.00000 0.00000 2.09245 A69 2.09371 0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 0.00000 -0.00000 2.09532 A72 2.09940 0.00000 -0.00000 0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 -0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 -0.00000 0.00000 -0.00000 3.14155 A77 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D1 0.00667 0.00000 -0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 -0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84933 0.00000 0.00000 -0.00001 -0.00000 -0.84933 D6 1.68033 -0.00000 0.00000 -0.00001 -0.00000 1.68033 D7 2.90252 0.00000 0.00000 -0.00001 -0.00000 2.90251 D8 -0.00796 0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 0.00000 -0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 0.00000 -0.00000 0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 0.00000 0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 -0.00000 0.00000 0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 0.00000 -0.00000 3.13527 D18 -3.11980 0.00000 0.00000 -0.00000 0.00000 -3.11980 D19 0.01967 -0.00000 0.00000 -0.00000 0.00000 0.01967 D20 -0.84168 -0.00000 -0.00001 0.00002 0.00000 -0.84168 D21 -2.99534 -0.00000 -0.00001 0.00002 0.00000 -2.99533 D22 1.21491 -0.00000 -0.00001 0.00002 0.00000 1.21491 D23 2.27159 -0.00000 -0.00002 0.00002 0.00000 2.27159 D24 0.11793 -0.00000 -0.00002 0.00002 0.00000 0.11794 D25 -1.95501 -0.00000 -0.00002 0.00002 0.00000 -1.95501 D26 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 0.00000 -0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 0.00000 -0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 -0.00000 -0.00000 -3.13482 D30 1.17677 -0.00000 0.00000 -0.00000 0.00000 1.17678 D31 -1.31005 -0.00000 0.00001 -0.00000 0.00000 -1.31005 D32 -2.61582 0.00000 0.00000 -0.00000 0.00000 -2.61581 D33 -2.99542 -0.00000 0.00000 -0.00000 0.00000 -2.99542 D34 0.80094 -0.00000 0.00001 -0.00000 0.00000 0.80094 D35 -0.50483 0.00000 0.00000 -0.00000 0.00000 -0.50482 D36 -0.89807 -0.00000 0.00000 -0.00000 0.00000 -0.89806 D37 2.89829 -0.00000 0.00001 -0.00000 0.00000 2.89830 D38 1.59253 0.00000 0.00000 -0.00000 0.00000 1.59253 D39 -0.03307 0.00000 -0.00000 0.00000 -0.00000 -0.03307 D40 -2.58385 0.00000 -0.00001 0.00000 -0.00000 -2.58385 D41 2.44362 0.00000 -0.00001 0.00000 -0.00000 2.44361 D42 -0.10716 0.00000 -0.00001 0.00001 -0.00000 -0.10717 D43 0.08074 -0.00000 0.00000 -0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00001 -0.00000 0.00000 2.67715 D45 -2.39860 -0.00000 0.00000 -0.00000 0.00000 -2.39860 D46 0.19781 -0.00000 0.00001 -0.00000 0.00000 0.19781 D47 -2.87880 0.00000 0.00000 -0.00000 0.00000 -2.87880 D48 0.27920 -0.00000 0.00000 -0.00000 0.00000 0.27920 D49 -0.25760 0.00000 0.00000 -0.00000 0.00000 -0.25760 D50 2.90040 -0.00000 0.00000 -0.00000 0.00000 2.90040 D51 2.30480 0.00000 0.00000 -0.00000 0.00000 2.30480 D52 -0.82038 0.00000 0.00000 -0.00000 0.00000 -0.82038 D53 0.02713 -0.00000 -0.00001 0.00001 -0.00000 0.02713 D54 3.06912 -0.00000 -0.00000 0.00000 -0.00000 3.06912 D55 -2.54457 -0.00000 -0.00001 0.00001 -0.00000 -2.54457 D56 0.49742 -0.00000 -0.00001 0.00001 -0.00000 0.49742 D57 1.18261 -0.00000 -0.00001 0.00001 -0.00000 1.18261 D58 -2.05859 -0.00000 -0.00001 0.00000 -0.00000 -2.05859 D59 -0.23421 -0.00000 -0.00000 0.00000 -0.00000 -0.23421 D60 -2.57214 -0.00000 -0.00000 -0.00000 -0.00000 -2.57214 D61 2.28111 -0.00000 -0.00000 0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 0.00000 -0.00000 -0.05683 D63 3.12940 -0.00000 -0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 -0.00000 0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 0.00000 -0.00000 -2.84724 D68 0.46482 -0.00000 -0.00000 0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 -0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 -0.00000 0.00000 2.70798 D73 2.79024 0.00000 0.00001 -0.00001 0.00000 2.79024 D74 -0.24871 -0.00000 0.00000 -0.00000 -0.00000 -0.24871 D75 -0.05477 -0.00000 -0.00002 -0.00000 -0.00002 -0.05479 D76 3.07016 -0.00000 -0.00001 -0.00001 -0.00002 3.07014 D77 1.28104 -0.00000 -0.00001 -0.00000 -0.00002 1.28102 D78 -1.87722 -0.00000 -0.00001 -0.00001 -0.00002 -1.87724 D79 -2.67221 -0.00000 -0.00002 0.00000 -0.00002 -2.67222 D80 0.45272 -0.00000 -0.00001 -0.00000 -0.00002 0.45270 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 -0.00000 0.00000 0.00000 3.13898 D83 -3.12191 0.00000 -0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 -0.00000 -0.00000 0.00000 -0.00000 0.00956 D85 -2.95251 -0.00000 -0.00001 -0.00001 -0.00002 -2.95253 D86 0.18965 -0.00000 -0.00001 -0.00001 -0.00002 0.18963 D87 0.19963 -0.00000 -0.00001 -0.00001 -0.00002 0.19961 D88 -2.94139 -0.00000 -0.00001 -0.00001 -0.00002 -2.94142 D89 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 -0.00000 0.00000 0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 -0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 -0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 -0.00000 0.00000 -0.01066 D101 -0.00141 0.00000 -0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 -0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D105 0.00335 0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 -0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 -0.00000 0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.755643D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721792 5.243771 7.310619 2 9 0 -1.084169 8.017455 3.886572 3 9 0 3.937990 9.708413 4.055869 4 8 0 3.114095 5.633793 4.849464 5 1 0 3.284139 5.418551 3.910723 6 7 0 5.213028 7.482200 0.928342 7 7 0 4.354770 6.046524 2.436337 8 7 0 4.959648 7.083860 3.063290 9 7 0 2.065427 7.505620 8.473206 10 7 0 -0.534359 9.408713 15.377011 11 6 0 4.530787 6.334506 1.159233 12 6 0 5.460293 7.926979 2.149621 13 6 0 4.959979 7.156843 4.514398 14 6 0 3.561064 6.918544 5.052951 15 6 0 2.448743 8.030807 4.953217 16 6 0 1.090569 7.559636 4.613996 17 6 0 0.150192 8.435703 4.211084 18 6 0 0.392194 9.854514 4.357283 19 6 0 1.681700 10.263487 4.334110 20 6 0 2.691160 9.395238 4.469481 21 6 0 3.116197 7.540180 6.305735 22 6 0 2.334975 6.873598 7.367695 23 6 0 1.062586 5.467384 8.877201 24 6 0 1.343713 6.721206 9.345026 25 6 0 0.941887 7.282064 10.649764 26 6 0 0.408205 6.470597 11.658897 27 6 0 0.024758 7.012430 12.875029 28 6 0 0.177396 8.385439 13.100769 29 6 0 0.716091 9.205951 12.103684 30 6 0 1.093936 8.652885 10.890246 31 6 0 -0.216161 8.951366 14.359652 32 1 0 4.154087 5.693275 0.375760 33 1 0 5.983916 8.833295 2.413905 34 1 0 0.855412 6.507570 4.707195 35 1 0 -0.445370 10.491037 4.637745 36 1 0 3.761024 8.313041 6.711184 37 1 0 0.503644 4.675717 9.354118 38 1 0 0.298368 5.402903 11.505227 39 1 0 -0.386170 6.376943 13.651038 40 1 0 0.834947 10.268819 12.280736 41 1 0 1.511499 9.282083 10.113510 42 1 0 5.357487 8.124350 4.806940 43 1 0 5.603525 6.368707 4.913136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224063 0.000000 3 F 5.952979 5.301894 0.000000 4 O 2.854454 4.922847 4.232154 0.000000 5 H 3.745767 5.083011 4.341832 0.977998 0.000000 6 N 7.611356 6.977987 4.045142 4.816360 4.107780 7 N 5.597821 5.964042 4.025671 2.744595 1.927281 8 N 5.648844 6.170666 2.986182 2.949437 2.509727 9 N 2.566253 5.587410 5.279362 4.211288 5.163078 10 N 9.354338 11.587410 12.176205 11.763948 12.727061 11 C 6.849795 6.465170 4.486108 4.014451 3.156549 12 C 6.914614 6.771644 3.020712 4.248823 3.758901 13 C 4.686635 6.137308 2.786615 2.416452 2.488880 14 C 3.359293 4.913881 2.986573 1.375417 1.905610 15 C 3.722012 3.690444 2.416081 2.489806 2.934035 16 C 3.610186 2.338424 3.610617 2.803386 3.144930 17 C 4.718630 1.343088 3.998912 4.128311 4.360625 18 C 5.634623 2.403331 3.561582 5.046333 5.314183 19 C 5.835988 3.590958 2.340164 4.873542 5.120593 20 C 5.123126 4.060933 1.350458 3.804173 4.059295 21 C 2.868388 4.870648 3.230863 2.398967 3.203998 22 C 1.742294 5.011703 4.644784 2.913010 3.868944 23 C 1.714274 6.001482 7.035589 4.523168 5.440918 24 C 2.542552 6.113067 6.605214 4.952453 5.915557 25 C 3.989083 7.098343 7.638276 6.409272 7.373839 26 C 4.705119 8.064055 8.986037 7.374989 8.331387 27 C 6.080357 9.112198 10.017948 8.709439 9.670718 28 C 6.766172 9.307437 9.884460 9.180403 10.144517 29 C 6.299506 8.495550 8.683342 8.434123 9.384236 30 C 4.982970 7.362021 7.477398 7.048901 7.998228 31 C 8.196999 10.550404 11.135440 10.608514 11.572078 32 H 7.362769 6.720635 5.450801 4.593381 3.650786 33 H 7.418099 7.265822 2.765446 4.940105 4.603231 34 H 3.020864 2.591360 4.491315 2.425979 2.778316 35 H 6.274922 2.662880 4.490537 6.025565 6.337816 36 H 3.733391 5.616199 3.004842 3.326092 4.055622 37 H 2.445907 6.601699 8.074293 5.293796 6.157395 38 H 4.432403 8.172588 9.342226 7.230547 8.160365 39 H 6.777057 9.925889 11.039217 9.501149 10.452915 40 H 7.123178 8.900204 8.808596 9.049961 9.979016 41 H 4.920202 6.863784 6.539467 6.602160 7.519555 42 H 5.271093 6.507951 2.255734 3.352237 3.524674 43 H 4.699070 6.964011 3.829171 2.596424 2.699478 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175140 6.619203 6.149926 0.000000 10 N 15.668693 14.236184 13.682718 7.618607 0.000000 11 C 1.354978 1.320951 2.090667 7.806645 15.402975 12 C 1.323061 2.200114 1.340256 7.189603 14.597782 13 C 3.609666 2.432576 1.452942 4.916527 12.379622 14 C 4.478738 2.870027 2.437646 3.778854 11.382427 15 C 4.913436 3.728941 3.282252 3.579537 10.929456 16 C 5.530345 4.205558 4.195334 3.980800 11.040922 17 C 6.108836 5.151348 5.125991 4.764333 11.229126 18 C 6.373849 5.821755 5.496598 5.025718 11.067594 19 C 5.639600 5.341313 4.740248 4.988506 11.295451 20 C 4.749652 4.256191 3.530706 4.471243 11.374461 21 C 5.772038 4.328662 3.757658 2.408992 9.955200 22 C 7.079467 5.392765 5.045891 1.301639 8.877445 23 C 9.190757 7.256625 7.183429 2.307229 7.767357 24 C 9.294691 7.566481 7.257183 1.377042 6.865471 25 C 10.620205 8.979684 8.586983 2.459619 5.389694 26 C 11.800613 10.040460 9.745573 3.737149 4.831699 27 C 13.033117 11.342321 10.983099 4.876844 3.509231 28 C 13.203841 11.689786 11.194420 5.074750 2.595180 29 C 12.168896 10.801831 10.209788 4.229917 3.509901 30 C 10.843290 9.428400 8.869431 2.846417 4.832565 31 C 14.561408 13.095684 12.565205 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556619 16.150031 33 H 2.150959 3.228113 2.128696 7.337057 14.521058 34 H 5.849654 4.197006 4.458619 4.079594 11.144195 35 H 7.404744 6.902263 6.580425 5.470611 10.794034 36 H 6.019956 4.874828 4.031714 2.575209 9.733826 37 H 10.052281 8.035296 8.076487 3.350153 7.730067 38 H 11.846850 9.955571 9.788741 4.091096 5.632997 39 H 13.944160 12.180115 11.881831 5.839022 3.491787 40 H 12.482375 11.275155 10.588600 4.862781 3.493093 41 H 10.065198 8.802955 8.150308 2.480575 5.648540 42 H 3.934049 3.307954 2.069108 4.966085 12.169217 43 H 4.155832 2.792441 2.085174 5.146339 12.506315 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054935 3.612940 1.517824 0.000000 15 C 4.648296 4.115867 2.694936 1.576177 0.000000 16 C 5.027070 5.030167 3.891593 2.589793 1.477062 17 C 5.737459 5.718882 4.986135 3.826821 2.449090 18 C 6.304438 5.854468 5.307239 4.375570 2.812551 19 C 5.799485 4.950659 4.520050 3.903509 2.440595 20 C 4.869297 3.899440 3.187471 2.689086 1.467800 21 C 5.471855 4.787242 2.599110 1.467586 1.586038 22 C 6.607360 6.172967 3.887438 2.619800 2.679884 23 C 8.505724 8.405342 6.089170 4.793031 4.887763 24 C 8.792848 8.376991 6.049969 4.835028 4.714248 25 C 10.190596 9.648023 7.335085 6.190037 5.939856 26 C 11.280831 10.866047 8.499027 7.333465 7.180822 27 C 12.570749 12.058848 9.709655 8.584822 8.346730 28 C 12.874728 12.167450 9.904965 8.852591 8.465660 29 C 11.940607 11.100747 8.933459 7.939706 7.450653 30 C 10.577307 9.797476 7.604990 6.570287 6.121339 31 C 14.269987 13.503938 11.266843 10.247657 9.819886 32 H 1.080236 3.137226 4.463162 4.871249 5.415289 33 H 3.151148 1.079553 2.875936 4.062148 4.426007 34 H 5.111395 5.455349 4.160072 2.758441 2.217991 35 H 7.357916 6.902320 6.352155 5.383922 3.811580 36 H 5.944013 4.883074 2.756838 2.175854 2.211828 37 H 9.280388 9.329730 7.031202 5.733945 5.865832 38 H 11.216989 10.979244 8.583625 7.387436 7.379623 39 H 13.424733 12.994858 10.614507 9.476344 9.296456 40 H 12.362277 11.380577 9.328253 8.420032 7.829788 41 H 9.898656 8.991819 6.910768 5.949478 5.391915 42 H 4.146413 2.666621 1.086123 2.177528 2.913921 43 H 3.904322 3.175806 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781831 2.387770 1.353005 0.000000 20 C 2.439716 2.728369 2.347077 1.338354 0.000000 21 C 2.639229 3.739881 4.070971 3.655337 2.644565 22 C 3.098717 4.144592 4.660777 4.595732 3.858131 23 C 4.749022 5.605000 6.334508 6.635177 6.124401 24 C 4.811412 5.542685 5.966623 6.145833 5.721626 25 C 6.043976 6.588950 6.820189 7.023083 6.761757 26 C 7.161163 7.707018 8.047653 8.346275 8.090310 27 C 8.347457 8.780966 8.986904 9.287740 9.134588 28 C 8.575614 8.889869 8.868646 9.090892 9.046427 29 C 7.677630 7.950261 7.780248 7.900447 7.887825 30 C 6.370755 6.749001 6.679518 6.776608 6.657960 31 C 9.930874 10.168261 10.061468 10.287615 10.318188 32 H 5.552575 6.185612 6.878974 6.532080 5.709924 33 H 5.514296 6.117211 6.007243 4.923586 3.922169 34 H 1.082048 2.112146 3.396917 3.863788 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478095 4.393592 4.389306 3.711914 2.709426 37 H 5.579447 6.380692 7.197272 7.603386 7.135740 38 H 7.264168 7.900908 8.421327 8.772901 8.435989 39 H 9.232965 9.676720 9.953554 10.304682 10.143030 40 H 8.135350 8.303523 7.946621 7.991614 8.076161 41 H 5.778292 6.116220 5.891916 5.864605 5.767102 42 H 4.308448 5.250515 5.277291 4.279122 2.972933 43 H 4.677026 5.874027 6.294267 5.557454 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612437 2.217129 1.367465 0.000000 25 C 4.864651 3.588805 2.539609 1.475930 0.000000 26 C 6.093732 4.721152 3.028611 2.508382 1.400587 27 C 7.279500 5.973868 4.409861 3.779599 2.421906 28 C 7.451409 6.309434 5.209331 4.270313 2.794514 29 C 6.492419 5.521798 4.950467 3.765376 2.422025 30 C 5.132775 4.136956 3.768388 2.486258 1.400036 31 C 8.829588 7.727411 6.620467 5.705549 4.229765 32 H 6.297053 7.320483 9.048917 9.455293 10.881068 33 H 5.004228 6.457183 8.793352 8.604234 9.780478 34 H 2.955125 3.066161 4.302773 4.668357 5.993451 35 H 4.916758 5.316842 6.744183 6.290544 6.954593 36 H 1.085129 2.129934 4.480063 3.913369 4.952057 37 H 4.931858 3.482863 1.080094 2.211295 2.943434 38 H 6.288308 4.840443 2.737646 2.738090 2.162679 39 H 8.220290 6.865253 5.071066 4.653252 3.404501 40 H 6.953431 6.157563 5.889792 4.632796 3.404733 41 H 4.484242 3.744117 4.035085 2.678957 2.147580 42 H 2.758809 4.154206 6.486345 6.218796 7.371945 43 H 3.081961 4.118639 6.094778 6.157264 7.448086 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914069 13.229634 13.601017 12.716245 11.343642 33 H 11.051732 12.176297 12.170675 11.035428 9.787380 34 H 6.966170 8.225471 8.627757 7.874561 6.548999 35 H 8.135669 8.954025 8.743235 7.664247 6.696419 36 H 6.254268 7.324224 7.326284 6.256833 4.969247 37 H 2.922792 4.252807 5.282601 5.303609 4.304184 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612759 9.734907 9.782082 8.715210 7.447404 43 H 8.515106 9.743138 10.027334 9.145542 7.828135 31 32 33 34 35 31 C 0.000000 32 H 15.008779 0.000000 33 H 13.459411 4.166777 0.000000 34 H 10.014506 5.505057 6.080273 0.000000 35 H 9.845740 7.895444 7.002092 4.191046 0.000000 36 H 8.644335 6.866969 4.866058 3.964628 5.170742 37 H 6.622285 9.745361 9.771663 5.007327 7.547367 38 H 4.583020 11.782016 11.258116 6.909691 8.579310 39 H 2.675574 14.046862 13.148567 9.030555 9.908014 40 H 2.676266 13.178799 11.221719 8.456119 7.752671 41 H 4.596074 10.709182 8.915595 6.112006 5.939269 42 H 11.090708 5.195541 2.573253 4.784622 6.269209 43 H 11.391906 4.810911 3.530587 4.754605 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552095 0.000000 38 H 6.591035 2.279958 0.000000 39 H 8.313199 4.706321 2.453946 0.000000 40 H 6.588392 6.321206 4.956457 4.302970 0.000000 41 H 4.192282 4.776092 4.296114 4.955310 2.475528 42 H 2.492076 7.491975 8.824285 10.689299 8.994985 43 H 3.226177 6.971178 8.516638 10.593746 9.603736 41 42 43 41 H 0.000000 42 H 6.655198 0.000000 43 H 7.230237 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257179 0.0643488 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7252189317 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6910752594 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 3424. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2085 298. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2928 1784. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001195 -0.000000424 -0.000000097 2 9 -0.000000152 -0.000001733 0.000000001 3 9 -0.000001102 0.000001231 0.000000073 4 8 0.000001402 0.000000949 -0.000000223 5 1 0.000001282 0.000000828 0.000000070 6 7 0.000000238 0.000002192 -0.000000058 7 7 0.000000915 0.000001488 -0.000000193 8 7 0.000000273 0.000001839 -0.000000059 9 7 -0.000000000 -0.000000053 0.000000012 10 7 -0.000001180 -0.000001886 0.000000121 11 6 0.000000694 0.000001475 0.000000291 12 6 -0.000000109 0.000002065 -0.000000070 13 6 0.000000331 0.000001902 0.000000014 14 6 -0.000000190 -0.000000334 -0.000000046 15 6 0.000000220 0.000000974 0.000000212 16 6 -0.000000089 -0.000000418 0.000000047 17 6 -0.000000616 -0.000001324 -0.000000043 18 6 -0.000001110 -0.000000598 0.000000124 19 6 -0.000001499 -0.000000286 0.000000056 20 6 -0.000001372 0.000000234 0.000000085 21 6 0.000000356 0.000000843 -0.000000381 22 6 0.000000377 0.000000037 0.000000102 23 6 0.000001448 -0.000000708 -0.000000184 24 6 0.000000342 -0.000000631 0.000000005 25 6 0.000000155 -0.000000787 -0.000000052 26 6 0.000000651 -0.000001261 -0.000000194 27 6 0.000000226 -0.000001440 0.000000121 28 6 -0.000000524 -0.000001492 -0.000000087 29 6 -0.000000976 -0.000000930 0.000000086 30 6 -0.000000667 -0.000000968 0.000000016 31 6 -0.000000831 -0.000001756 0.000000045 32 1 0.000001178 0.000001434 -0.000000044 33 1 -0.000000666 0.000002416 0.000000192 34 1 0.000000654 -0.000000721 -0.000000068 35 1 -0.000001673 -0.000001458 0.000000110 36 1 -0.000000436 0.000000859 0.000000172 37 1 0.000001636 -0.000001020 -0.000000175 38 1 0.000001195 -0.000001249 -0.000000101 39 1 0.000000631 -0.000001751 -0.000000104 40 1 -0.000001617 -0.000001041 0.000000109 41 1 -0.000001030 -0.000000511 0.000000053 42 1 -0.000000360 0.000001942 0.000000048 43 1 0.000000804 0.000002072 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002416 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 0.000000416 RMS 0.000000070 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 60 DE= 1.23D-11 DEPred=-4.76D-11 R=-2.58D-01 Trust test=-2.58D-01 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00174 0.00205 0.00307 0.00861 0.01092 Eigenvalues --- 0.01209 0.01295 0.01499 0.01602 0.01802 Eigenvalues --- 0.01878 0.01890 0.01973 0.01992 0.02087 Eigenvalues --- 0.02100 0.02126 0.02152 0.02159 0.02188 Eigenvalues --- 0.02201 0.02213 0.02225 0.02265 0.02368 Eigenvalues --- 0.02468 0.02510 0.02547 0.02579 0.02664 Eigenvalues --- 0.02802 0.03269 0.04380 0.05124 0.05384 Eigenvalues --- 0.05673 0.06240 0.06526 0.06713 0.06808 Eigenvalues --- 0.07529 0.08392 0.09100 0.10126 0.12238 Eigenvalues --- 0.13050 0.15216 0.15806 0.15909 0.15960 Eigenvalues --- 0.15992 0.16000 0.16006 0.16011 0.16165 Eigenvalues --- 0.16551 0.17574 0.18370 0.20457 0.20957 Eigenvalues --- 0.22009 0.22391 0.22786 0.22990 0.23775 Eigenvalues --- 0.23907 0.24197 0.24399 0.24608 0.24976 Eigenvalues --- 0.25001 0.25317 0.25565 0.25995 0.27459 Eigenvalues --- 0.28941 0.29945 0.30457 0.31348 0.32456 Eigenvalues --- 0.33273 0.33434 0.34279 0.34855 0.35040 Eigenvalues --- 0.35081 0.35180 0.35277 0.35373 0.35413 Eigenvalues --- 0.35449 0.35517 0.35689 0.35713 0.35783 Eigenvalues --- 0.36004 0.36090 0.36664 0.40255 0.41181 Eigenvalues --- 0.42131 0.42564 0.44376 0.45828 0.46188 Eigenvalues --- 0.46663 0.47808 0.48306 0.48777 0.49896 Eigenvalues --- 0.50251 0.51180 0.51929 0.52428 0.53458 Eigenvalues --- 0.55548 0.56668 0.57458 0.58204 0.61169 Eigenvalues --- 0.64388 0.67997 1.28471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-4.54044879D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80006 0.19994 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 -0.00000 0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 0.00000 -0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97854 0.00000 0.00000 0.00000 0.00000 2.97855 R22 2.77334 -0.00000 -0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 0.00000 0.00000 -0.00000 0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99718 R26 2.54527 -0.00000 -0.00000 0.00000 0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 0.00000 0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 -0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 -0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 0.00000 -0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 0.00000 0.00000 1.90531 A18 1.96232 -0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 -0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 -0.00000 -0.00000 2.11435 A25 2.11270 -0.00000 -0.00000 -0.00000 -0.00000 2.11270 A26 2.02454 -0.00000 -0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 0.00000 0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A31 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A32 2.08312 -0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 0.00000 0.00000 -0.00000 0.00000 2.10759 A35 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 -0.00000 0.00000 0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 -0.00000 -0.00000 -0.00000 -0.00000 2.12946 A47 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 -0.00000 0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 0.00000 0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 -0.00000 0.00000 -0.00000 2.19525 A51 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 -0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 -0.00000 0.00000 -0.00000 2.20792 A58 2.11825 0.00000 -0.00000 0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07706 -0.00000 0.00000 0.00000 0.00000 2.07706 A61 2.10750 0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 -0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 0.00000 -0.00000 0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 -0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 0.00000 0.00000 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84933 0.00000 0.00000 0.00000 0.00000 -0.84933 D6 1.68033 -0.00000 0.00000 0.00000 0.00000 1.68033 D7 2.90251 0.00000 0.00000 0.00000 0.00000 2.90252 D8 -0.00796 -0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 0.00000 -0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11801 0.00000 0.00000 -0.00000 0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11980 -0.00000 -0.00000 0.00000 0.00000 -3.11980 D19 0.01967 -0.00000 -0.00000 0.00000 0.00000 0.01967 D20 -0.84168 -0.00000 -0.00000 -0.00000 -0.00000 -0.84168 D21 -2.99533 0.00000 -0.00000 -0.00000 -0.00000 -2.99534 D22 1.21491 0.00000 -0.00000 -0.00000 -0.00000 1.21491 D23 2.27159 0.00000 -0.00000 -0.00000 -0.00000 2.27159 D24 0.11794 0.00000 -0.00000 -0.00000 -0.00000 0.11793 D25 -1.95501 0.00000 -0.00000 -0.00000 -0.00000 -1.95501 D26 -0.00365 0.00000 0.00000 -0.00000 0.00000 -0.00365 D27 -3.13042 -0.00000 0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17678 0.00000 -0.00000 -0.00000 -0.00000 1.17678 D31 -1.31005 -0.00000 -0.00000 -0.00000 -0.00000 -1.31005 D32 -2.61581 0.00000 -0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 0.00000 -0.00000 -0.00000 -0.00000 -2.99542 D34 0.80094 -0.00000 -0.00000 -0.00000 -0.00000 0.80094 D35 -0.50482 0.00000 -0.00000 0.00000 0.00000 -0.50482 D36 -0.89806 -0.00000 -0.00000 -0.00000 -0.00000 -0.89806 D37 2.89830 -0.00000 -0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 0.00000 -0.00000 0.00000 0.00000 1.59253 D39 -0.03307 0.00000 0.00000 0.00000 0.00000 -0.03307 D40 -2.58385 0.00000 0.00000 0.00000 0.00000 -2.58385 D41 2.44361 0.00000 0.00000 0.00000 0.00000 2.44362 D42 -0.10717 0.00000 0.00000 0.00000 0.00000 -0.10716 D43 0.08074 -0.00000 -0.00000 -0.00000 -0.00000 0.08074 D44 2.67715 -0.00000 -0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 -0.00000 -0.00000 -0.00000 -0.00000 -2.39860 D46 0.19781 -0.00000 -0.00000 -0.00000 -0.00000 0.19781 D47 -2.87880 -0.00000 -0.00000 0.00000 0.00000 -2.87880 D48 0.27920 -0.00000 -0.00000 0.00000 0.00000 0.27920 D49 -0.25760 0.00000 -0.00000 0.00000 0.00000 -0.25760 D50 2.90040 0.00000 -0.00000 0.00000 0.00000 2.90040 D51 2.30480 0.00000 -0.00000 0.00000 0.00000 2.30481 D52 -0.82038 0.00000 -0.00000 0.00000 0.00000 -0.82038 D53 0.02713 -0.00000 0.00000 -0.00001 -0.00001 0.02712 D54 3.06912 -0.00000 0.00000 -0.00000 -0.00000 3.06911 D55 -2.54457 0.00000 0.00000 -0.00000 -0.00000 -2.54457 D56 0.49742 0.00000 0.00000 -0.00000 -0.00000 0.49742 D57 1.18261 0.00000 0.00000 -0.00001 -0.00001 1.18260 D58 -2.05859 0.00000 0.00000 -0.00000 -0.00000 -2.05859 D59 -0.23421 -0.00000 0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57214 0.00000 0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 0.00000 0.00000 0.00000 -0.05683 D63 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 -0.00000 0.00000 -0.02878 D66 2.91833 0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 0.00000 -0.00000 -0.00000 -2.84725 D68 0.46482 -0.00000 0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 0.00000 0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 0.00000 0.00000 2.70798 D73 2.79024 -0.00000 -0.00000 0.00000 0.00000 2.79025 D74 -0.24871 -0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05479 0.00000 0.00000 0.00000 0.00000 -0.05478 D76 3.07014 0.00000 0.00000 0.00000 0.00001 3.07015 D77 1.28102 0.00000 0.00000 0.00000 0.00001 1.28103 D78 -1.87724 0.00000 0.00000 0.00000 0.00001 -1.87723 D79 -2.67222 -0.00000 0.00000 0.00000 0.00001 -2.67222 D80 0.45270 0.00000 0.00000 0.00000 0.00001 0.45271 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D83 -3.12191 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95253 0.00000 0.00000 -0.00000 0.00000 -2.95253 D86 0.18963 0.00000 0.00000 0.00000 0.00000 0.18964 D87 0.19961 0.00000 0.00000 0.00000 0.00000 0.19961 D88 -2.94142 0.00000 0.00000 0.00000 0.00000 -2.94141 D89 -3.13207 -0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 -0.00000 0.00000 -0.00000 0.00000 0.02179 D91 0.00896 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 -0.00000 0.00000 -0.00000 3.13406 D94 -0.00636 0.00000 -0.00000 0.00000 -0.00000 -0.00636 D95 -0.00698 0.00000 -0.00000 0.00000 0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 -0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 -0.00000 0.00000 -0.00000 -0.01066 D101 -0.00140 0.00000 -0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 -0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 -0.00000 0.00000 0.00000 3.13398 D104 -0.00438 0.00000 -0.00000 0.00000 0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.803044D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721799 5.243766 7.310621 2 9 0 -1.084168 8.017459 3.886584 3 9 0 3.937994 9.708413 4.055875 4 8 0 3.114094 5.633791 4.849461 5 1 0 3.284138 5.418550 3.910720 6 7 0 5.213019 7.482205 0.928339 7 7 0 4.354769 6.046523 2.436333 8 7 0 4.959646 7.083859 3.063286 9 7 0 2.065432 7.505617 8.473207 10 7 0 -0.534371 9.408719 15.377003 11 6 0 4.530782 6.334508 1.159229 12 6 0 5.460286 7.926982 2.149618 13 6 0 4.959980 7.156839 4.514394 14 6 0 3.561066 6.918540 5.052950 15 6 0 2.448747 8.030808 4.953222 16 6 0 1.090571 7.559638 4.614005 17 6 0 0.150194 8.435706 4.211094 18 6 0 0.392198 9.854517 4.357291 19 6 0 1.681706 10.263488 4.334116 20 6 0 2.691165 9.395238 4.469486 21 6 0 3.116204 7.540176 6.305737 22 6 0 2.334982 6.873594 7.367696 23 6 0 1.062591 5.467381 8.877203 24 6 0 1.343717 6.721203 9.345027 25 6 0 0.941888 7.282063 10.649763 26 6 0 0.408209 6.470597 11.658898 27 6 0 0.024759 7.012431 12.875027 28 6 0 0.177390 8.385441 13.100764 29 6 0 0.716082 9.205953 12.103677 30 6 0 1.093931 8.652885 10.890241 31 6 0 -0.216170 8.951370 14.359645 32 1 0 4.154082 5.693277 0.375756 33 1 0 5.983907 8.833299 2.413903 34 1 0 0.855413 6.507572 4.707205 35 1 0 -0.445364 10.491041 4.637752 36 1 0 3.761034 8.313033 6.711185 37 1 0 0.503648 4.675714 9.354120 38 1 0 0.298376 5.402902 11.505230 39 1 0 -0.386168 6.376944 13.651038 40 1 0 0.834934 10.268822 12.280727 41 1 0 1.511491 9.282083 10.113504 42 1 0 5.357489 8.124346 4.806937 43 1 0 5.603527 6.368703 4.913130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224065 0.000000 3 F 5.952979 5.301895 0.000000 4 O 2.854455 4.922845 4.232155 0.000000 5 H 3.745769 5.083012 4.341834 0.977998 0.000000 6 N 7.611357 6.977985 4.045142 4.816360 4.107779 7 N 5.597824 5.964046 4.025675 2.744596 1.927282 8 N 5.648845 6.170666 2.986182 2.949437 2.509726 9 N 2.566253 5.587403 5.279358 4.211289 5.163079 10 N 9.354338 11.587389 12.176198 11.763950 12.727062 11 C 6.849797 6.465172 4.486110 4.014451 3.156548 12 C 6.914614 6.771640 3.020709 4.248823 3.758900 13 C 4.686635 6.137307 2.786615 2.416452 2.488879 14 C 3.359293 4.913881 2.986574 1.375417 1.905610 15 C 3.722013 3.690444 2.416081 2.489808 2.934038 16 C 3.610187 2.338424 3.610618 2.803386 3.144933 17 C 4.718633 1.343088 3.998913 4.128310 4.360626 18 C 5.634627 2.403332 3.561582 5.046333 5.314184 19 C 5.835992 3.590959 2.340164 4.873542 5.120594 20 C 5.123127 4.060934 1.350458 3.804173 4.059296 21 C 2.868388 4.870648 3.230862 2.398967 3.203998 22 C 1.742294 5.011701 4.644783 2.913011 3.868945 23 C 1.714274 6.001478 7.035588 4.523169 5.440920 24 C 2.542552 6.113059 6.605212 4.952455 5.915558 25 C 3.989083 7.098330 7.638271 6.409273 7.373841 26 C 4.705119 8.064045 8.986033 7.374991 8.331389 27 C 6.080357 9.112184 10.017943 8.709441 9.670720 28 C 6.766172 9.307419 9.884454 9.180404 10.144518 29 C 6.299506 8.495530 8.683335 8.434124 9.384236 30 C 4.982970 7.362003 7.477392 7.048901 7.998228 31 C 8.196999 10.550384 11.135433 10.608515 11.572079 32 H 7.362772 6.720640 5.450806 4.593381 3.650786 33 H 7.418097 7.265815 2.765439 4.940103 4.603229 34 H 3.020862 2.591360 4.491316 2.425979 2.778321 35 H 6.274928 2.662880 4.490537 6.025566 6.337818 36 H 3.733390 5.616201 3.004841 3.326092 4.055622 37 H 2.445907 6.601694 8.074292 5.293797 6.157397 38 H 4.432403 8.172582 9.342223 7.230549 8.160368 39 H 6.777057 9.925878 11.039213 9.501151 10.452917 40 H 7.123178 8.900180 8.808589 9.049961 9.979016 41 H 4.920201 6.863763 6.539460 6.602160 7.519554 42 H 5.271092 6.507950 2.255732 3.352236 3.524673 43 H 4.699070 6.964011 3.829170 2.596425 2.699478 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175139 6.619204 6.149927 0.000000 10 N 15.668690 14.236186 13.682719 7.618607 0.000000 11 C 1.354978 1.320950 2.090666 7.806646 15.402975 12 C 1.323061 2.200114 1.340256 7.189601 14.597780 13 C 3.609666 2.432575 1.452942 4.916529 12.379625 14 C 4.478737 2.870028 2.437646 3.778854 11.382428 15 C 4.913436 3.728946 3.282253 3.579533 10.929448 16 C 5.530345 4.205563 4.195335 3.980793 11.040908 17 C 6.108834 5.151351 5.125991 4.764327 11.229110 18 C 6.373845 5.821758 5.496596 5.025715 11.067580 19 C 5.639595 5.341315 4.740247 4.988505 11.295441 20 C 4.749650 4.256194 3.530705 4.471241 11.374453 21 C 5.772036 4.328663 3.757657 2.408992 9.955201 22 C 7.079466 5.392767 5.045891 1.301639 8.877445 23 C 9.190757 7.256627 7.183430 2.307229 7.767357 24 C 9.294690 7.566483 7.257184 1.377042 6.865471 25 C 10.620203 8.979685 8.586984 2.459619 5.389694 26 C 11.800612 10.040462 9.745574 3.737149 4.831699 27 C 13.033116 11.342324 10.983100 4.876843 3.509231 28 C 13.203838 11.689788 11.194421 5.074749 2.595180 29 C 12.168892 10.801832 10.209788 4.229917 3.509902 30 C 10.843287 9.428401 8.869431 2.846417 4.832565 31 C 14.561406 13.095686 12.565206 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556620 16.150031 33 H 2.150959 3.228113 2.128696 7.337054 14.521054 34 H 5.849656 4.197013 4.458622 4.079584 11.144179 35 H 7.404739 6.902266 6.580423 5.470610 10.794019 36 H 6.019954 4.874828 4.031712 2.575211 9.733829 37 H 10.052281 8.035298 8.076488 3.350153 7.730067 38 H 11.846850 9.955574 9.788742 4.091095 5.632998 39 H 13.944159 12.180118 11.881833 5.839022 3.491787 40 H 12.482371 11.275156 10.588600 4.862781 3.493093 41 H 10.065194 8.802956 8.150308 2.480576 5.648541 42 H 3.934049 3.307954 2.069108 4.966085 12.169220 43 H 4.155833 2.792440 2.085175 5.146342 12.506323 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536847 0.000000 14 C 4.054936 3.612939 1.517824 0.000000 15 C 4.648299 4.115865 2.694937 1.576179 0.000000 16 C 5.027074 5.030165 3.891593 2.589793 1.477062 17 C 5.737461 5.718878 4.986134 3.826821 2.449090 18 C 6.304438 5.854462 5.307238 4.375572 2.812551 19 C 5.799485 4.950653 4.520050 3.903511 2.440596 20 C 4.869298 3.899436 3.187471 2.689087 1.467800 21 C 5.471856 4.787240 2.599109 1.467586 1.586037 22 C 6.607361 6.172965 3.887438 2.619800 2.679883 23 C 8.505726 8.405341 6.089171 4.793031 4.887761 24 C 8.792849 8.376989 6.049971 4.835028 4.714245 25 C 10.190596 9.648021 7.335087 6.190037 5.939851 26 C 11.280832 10.866046 8.499028 7.333465 7.180818 27 C 12.570750 12.058846 9.709658 8.584823 8.346725 28 C 12.874728 12.167448 9.904968 8.852592 8.465653 29 C 11.940606 11.100745 8.933462 7.939707 7.450644 30 C 10.577306 9.797473 7.604992 6.570287 6.121332 31 C 14.269986 13.503936 11.266847 10.247657 9.819879 32 H 1.080236 3.137227 4.463161 4.871250 5.415294 33 H 3.151148 1.079553 2.875936 4.062146 4.426002 34 H 5.111401 5.455349 4.160072 2.758440 2.217991 35 H 7.357916 6.902313 6.352155 5.383924 3.811581 36 H 5.944013 4.883072 2.756836 2.175854 2.211828 37 H 9.280390 9.329729 7.031203 5.733945 5.865830 38 H 11.216991 10.979243 8.583626 7.387437 7.379620 39 H 13.424734 12.994857 10.614509 9.476344 9.296452 40 H 12.362275 11.380574 9.328256 8.420032 7.829779 41 H 9.898654 8.991816 6.910771 5.949479 5.391906 42 H 4.146412 2.666620 1.086123 2.177527 2.913920 43 H 3.904321 3.175807 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781831 2.387771 1.353005 0.000000 20 C 2.439716 2.728369 2.347077 1.338354 0.000000 21 C 2.639228 3.739882 4.070973 3.655339 2.644566 22 C 3.098714 4.144591 4.660778 4.595733 3.858131 23 C 4.749018 5.604997 6.334508 6.635178 6.124400 24 C 4.811405 5.542678 5.966620 6.145832 5.721623 25 C 6.043966 6.588940 6.820182 7.023078 6.761753 26 C 7.161155 7.707010 8.047648 8.346272 8.090306 27 C 8.347447 8.780956 8.986896 9.287735 9.134583 28 C 8.575601 8.889854 8.868634 9.090883 9.046420 29 C 7.677615 7.950244 7.780234 7.900436 7.887817 30 C 6.370741 6.748986 6.679505 6.776599 6.657953 31 C 9.930860 10.168246 10.061455 10.287605 10.318181 32 H 5.552581 6.185617 6.878976 6.532081 5.709927 33 H 5.514291 6.117204 6.007233 4.923576 3.922162 34 H 1.082048 2.112146 3.396917 3.863788 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478095 4.393594 4.389311 3.711919 2.709429 37 H 5.579442 6.380688 7.197272 7.603386 7.135739 38 H 7.264163 7.900904 8.421326 8.772901 8.435987 39 H 9.232957 9.676711 9.953548 10.304677 10.143026 40 H 8.135334 8.303503 7.946603 7.991601 8.076152 41 H 5.778276 6.116202 5.891900 5.864593 5.767094 42 H 4.308446 5.250513 5.277289 4.279120 2.972932 43 H 4.677027 5.874027 6.294268 5.557454 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889247 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093732 4.721151 3.028611 2.508382 1.400587 27 C 7.279501 5.973868 4.409862 3.779599 2.421906 28 C 7.451410 6.309434 5.209331 4.270313 2.794514 29 C 6.492419 5.521798 4.950467 3.765376 2.422025 30 C 5.132776 4.136956 3.768387 2.486258 1.400036 31 C 8.829588 7.727411 6.620467 5.705549 4.229765 32 H 6.297054 7.320485 9.048919 9.455294 10.881068 33 H 5.004224 6.457180 8.793350 8.604231 9.780475 34 H 2.955122 3.066155 4.302766 4.668347 5.993439 35 H 4.916762 5.316846 6.744185 6.290542 6.954587 36 H 1.085129 2.129934 4.480063 3.913370 4.952058 37 H 4.931858 3.482863 1.080094 2.211295 2.943434 38 H 6.288308 4.840442 2.737647 2.738090 2.162679 39 H 8.220290 6.865253 5.071066 4.653252 3.404501 40 H 6.953432 6.157563 5.889791 4.632796 3.404733 41 H 4.484243 3.744117 4.035084 2.678957 2.147580 42 H 2.758807 4.154205 6.486345 6.218796 7.371946 43 H 3.081960 4.118640 6.094781 6.157267 7.448091 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914070 13.229635 13.601017 12.716244 11.343641 33 H 11.051729 12.176294 12.170671 11.035424 9.787376 34 H 6.966160 8.225460 8.627743 7.874545 6.548984 35 H 8.135665 8.954018 8.743223 7.664231 6.696406 36 H 6.254268 7.324225 7.326287 6.256837 4.969250 37 H 2.922792 4.252807 5.282600 5.303608 4.304183 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407723 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612759 9.734909 9.782084 8.715213 7.447407 43 H 8.515110 9.743144 10.027340 9.145549 7.828142 31 32 33 34 35 31 C 0.000000 32 H 15.008778 0.000000 33 H 13.459408 4.166778 0.000000 34 H 10.014491 5.505066 6.080271 0.000000 35 H 9.845726 7.895446 7.002082 4.191046 0.000000 36 H 8.644337 6.866969 4.866053 3.964626 5.170748 37 H 6.622285 9.745363 9.771661 5.007320 7.547369 38 H 4.583020 11.782019 11.258113 6.909684 8.579311 39 H 2.675574 14.046864 13.148564 9.030545 9.908008 40 H 2.676266 13.178797 11.221714 8.456101 7.752652 41 H 4.596074 10.709180 8.915591 6.111989 5.939252 42 H 11.090711 5.195541 2.573252 4.784620 6.269209 43 H 11.391913 4.810909 3.530589 4.754606 7.325203 36 37 38 39 40 36 H 0.000000 37 H 5.552095 0.000000 38 H 6.591034 2.279959 0.000000 39 H 8.313200 4.706322 2.453946 0.000000 40 H 6.588397 6.321205 4.956458 4.302971 0.000000 41 H 4.192287 4.776091 4.296114 4.955310 2.475528 42 H 2.492074 7.491976 8.824285 10.689300 8.994988 43 H 3.226174 6.971181 8.516641 10.593751 9.603744 41 42 43 41 H 0.000000 42 H 6.655201 0.000000 43 H 7.230244 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257181 0.0643489 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7254262631 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6912825864 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2024 750. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2248 2157. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 2 cycles NFock= 2 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 0.000001211 -0.000000427 -0.000000142 2 9 -0.000000040 -0.000001708 0.000000015 3 9 -0.000001144 0.000001138 0.000000024 4 8 0.000001358 0.000000763 -0.000000174 5 1 0.000001268 0.000000827 0.000000042 6 7 0.000000293 0.000002051 -0.000000055 7 7 0.000000888 0.000001549 -0.000000144 8 7 0.000000175 0.000001812 0.000000106 9 7 0.000000003 -0.000000070 0.000000094 10 7 -0.000001101 -0.000001940 0.000000087 11 6 0.000000714 0.000001544 0.000000160 12 6 -0.000000031 0.000002004 -0.000000068 13 6 0.000000295 0.000001902 -0.000000024 14 6 -0.000000013 0.000000058 -0.000000095 15 6 0.000000136 0.000000722 0.000000164 16 6 -0.000000083 -0.000000507 -0.000000019 17 6 -0.000000751 -0.000001230 -0.000000112 18 6 -0.000001097 -0.000000672 0.000000059 19 6 -0.000001587 -0.000000360 0.000000055 20 6 -0.000001186 0.000000560 0.000000218 21 6 0.000000217 0.000000739 -0.000000111 22 6 0.000000293 0.000000044 0.000000049 23 6 0.000001395 -0.000000646 -0.000000194 24 6 0.000000389 -0.000000608 -0.000000044 25 6 0.000000131 -0.000000798 -0.000000064 26 6 0.000000599 -0.000001186 -0.000000193 27 6 0.000000219 -0.000001447 0.000000026 28 6 -0.000000506 -0.000001477 -0.000000046 29 6 -0.000000933 -0.000001022 0.000000097 30 6 -0.000000631 -0.000000961 0.000000015 31 6 -0.000000906 -0.000001690 0.000000106 32 1 0.000001167 0.000001448 -0.000000074 33 1 -0.000000664 0.000002412 0.000000150 34 1 0.000000651 -0.000000737 -0.000000094 35 1 -0.000001662 -0.000001439 0.000000159 36 1 -0.000000402 0.000000926 0.000000141 37 1 0.000001675 -0.000001043 -0.000000168 38 1 0.000001160 -0.000001269 -0.000000126 39 1 0.000000601 -0.000001749 -0.000000088 40 1 -0.000001565 -0.000001029 0.000000143 41 1 -0.000000985 -0.000000522 0.000000065 42 1 -0.000000320 0.000001981 0.000000073 43 1 0.000000769 0.000002059 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002412 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 0.000000310 RMS 0.000000085 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 61 DE= 3.64D-12 DEPred=-4.80D-12 R=-7.57D-01 Trust test=-7.57D-01 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00085 0.00194 0.00302 0.00998 0.01094 Eigenvalues --- 0.01173 0.01448 0.01513 0.01603 0.01803 Eigenvalues --- 0.01883 0.01890 0.01986 0.02028 0.02094 Eigenvalues --- 0.02100 0.02150 0.02158 0.02170 0.02189 Eigenvalues --- 0.02204 0.02212 0.02226 0.02269 0.02389 Eigenvalues --- 0.02461 0.02513 0.02549 0.02597 0.02679 Eigenvalues --- 0.02894 0.03255 0.04865 0.05137 0.05390 Eigenvalues --- 0.05684 0.06274 0.06519 0.06796 0.06969 Eigenvalues --- 0.07824 0.08333 0.09205 0.10168 0.12054 Eigenvalues --- 0.13048 0.15520 0.15815 0.15960 0.15986 Eigenvalues --- 0.16000 0.16005 0.16007 0.16045 0.16210 Eigenvalues --- 0.16663 0.17786 0.18396 0.20678 0.21054 Eigenvalues --- 0.21987 0.22501 0.22665 0.23002 0.23819 Eigenvalues --- 0.23907 0.24326 0.24523 0.24729 0.24972 Eigenvalues --- 0.25002 0.25323 0.25745 0.26007 0.27978 Eigenvalues --- 0.29191 0.30263 0.30585 0.31397 0.32438 Eigenvalues --- 0.33355 0.33503 0.34435 0.34851 0.35029 Eigenvalues --- 0.35137 0.35203 0.35276 0.35316 0.35399 Eigenvalues --- 0.35429 0.35548 0.35608 0.35727 0.35821 Eigenvalues --- 0.36003 0.36212 0.36328 0.40316 0.41141 Eigenvalues --- 0.42160 0.42557 0.43755 0.45827 0.46457 Eigenvalues --- 0.46719 0.47895 0.48105 0.49048 0.49998 Eigenvalues --- 0.50692 0.51162 0.52173 0.52844 0.53321 Eigenvalues --- 0.55832 0.56659 0.57481 0.58457 0.61427 Eigenvalues --- 0.64410 0.67209 1.28501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.33812912D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28008 0.71992 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 -0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 -0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 0.00000 -0.00000 0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 0.00000 -0.00000 2.60223 R15 2.19195 0.00000 -0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 -0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 0.00000 -0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 -0.00000 -0.00000 -0.00000 2.97854 R22 2.77333 -0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 -0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 0.00000 0.00000 -0.00000 -0.00000 2.99718 R26 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 -0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 -0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 -0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 -0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 0.00000 -0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 0.00000 -0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 -0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 -0.00000 0.00000 1.92621 A13 2.21286 0.00000 -0.00000 0.00000 -0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 0.00000 2.14411 A15 1.92439 0.00000 -0.00000 0.00000 0.00000 1.92439 A16 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 0.00000 0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 -0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 0.00000 -0.00000 0.00000 1.90564 A21 1.97542 -0.00000 -0.00000 0.00000 -0.00000 1.97542 A22 2.00475 0.00000 -0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 -0.00000 0.00000 -0.00000 2.00804 A24 2.11435 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11270 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 -0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 0.00000 -0.00000 0.00000 0.00000 2.09335 A31 2.09809 0.00000 -0.00000 0.00000 0.00000 2.09809 A32 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 0.00000 -0.00000 0.00000 2.10185 A34 2.10759 0.00000 -0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 -0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 -0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00000 2.11886 A41 2.05895 0.00000 -0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 -0.00000 0.00000 0.00000 2.02696 A46 2.12946 -0.00000 0.00000 -0.00000 0.00000 2.12946 A47 1.92664 0.00000 -0.00000 0.00000 0.00000 1.92664 A48 1.94660 -0.00000 0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 0.00000 0.00000 -0.00000 0.00000 1.99233 A50 2.19525 0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 -0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 -0.00000 0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 0.00000 0.00000 -0.00000 0.00000 2.08788 A60 2.07706 -0.00000 -0.00000 -0.00000 -0.00000 2.07706 A61 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 0.00000 -0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 -0.00000 0.00000 -0.00000 0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 -0.00000 0.00000 -0.00000 2.09940 A73 2.10770 0.00000 -0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 0.00000 -0.00000 0.00000 3.12291 D5 -0.84933 -0.00000 -0.00000 -0.00001 -0.00001 -0.84934 D6 1.68033 0.00000 -0.00000 -0.00000 -0.00001 1.68032 D7 2.90252 0.00000 -0.00000 -0.00000 -0.00001 2.90251 D8 -0.00796 -0.00000 -0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 -0.00000 0.00000 0.00000 3.13446 D10 0.00703 0.00000 -0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 0.00000 -0.00000 0.00001 0.00001 3.11801 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 -0.00000 0.00000 -0.00000 3.13527 D18 -3.11980 -0.00000 -0.00000 -0.00001 -0.00001 -3.11981 D19 0.01967 -0.00000 -0.00000 -0.00001 -0.00001 0.01967 D20 -0.84168 0.00000 0.00000 0.00001 0.00001 -0.84167 D21 -2.99534 -0.00000 0.00000 0.00001 0.00001 -2.99532 D22 1.21491 0.00000 0.00000 0.00001 0.00001 1.21492 D23 2.27159 0.00000 0.00000 0.00002 0.00002 2.27161 D24 0.11793 0.00000 0.00000 0.00002 0.00002 0.11795 D25 -1.95501 0.00000 0.00000 0.00002 0.00002 -1.95499 D26 -0.00365 0.00000 -0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 0.00000 0.00000 0.00000 1.17678 D31 -1.31005 -0.00000 0.00000 -0.00000 -0.00000 -1.31005 D32 -2.61581 -0.00000 -0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 0.00000 0.00000 -0.00000 0.00000 -2.99542 D34 0.80094 -0.00000 0.00000 -0.00000 -0.00000 0.80094 D35 -0.50482 0.00000 -0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89806 0.00000 0.00000 -0.00000 0.00000 -0.89806 D37 2.89829 -0.00000 0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 -0.00000 -0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 0.00000 -0.00000 0.00000 0.00000 -0.03307 D40 -2.58385 0.00000 -0.00000 0.00000 0.00000 -2.58385 D41 2.44362 0.00000 -0.00000 0.00001 0.00000 2.44362 D42 -0.10716 0.00000 -0.00000 0.00001 0.00000 -0.10716 D43 0.08074 -0.00000 0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 -0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19781 -0.00000 0.00000 -0.00000 0.00000 0.19781 D47 -2.87880 -0.00000 -0.00000 -0.00000 -0.00001 -2.87880 D48 0.27920 -0.00000 -0.00000 -0.00000 -0.00001 0.27919 D49 -0.25760 0.00000 -0.00000 -0.00000 -0.00001 -0.25760 D50 2.90040 -0.00000 -0.00000 -0.00000 -0.00001 2.90039 D51 2.30481 0.00000 -0.00000 -0.00001 -0.00001 2.30480 D52 -0.82038 0.00000 -0.00000 -0.00000 -0.00001 -0.82039 D53 0.02712 -0.00000 0.00000 0.00001 0.00001 0.02713 D54 3.06911 -0.00000 0.00000 0.00000 0.00001 3.06912 D55 -2.54457 0.00000 0.00000 0.00001 0.00001 -2.54456 D56 0.49742 -0.00000 0.00000 0.00000 0.00001 0.49742 D57 1.18260 0.00000 0.00000 0.00001 0.00001 1.18261 D58 -2.05859 -0.00000 0.00000 0.00001 0.00001 -2.05859 D59 -0.23421 -0.00000 0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 -0.00000 0.00000 0.00000 0.00000 -2.57214 D61 2.28111 -0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 0.00000 -0.00000 -0.05683 D63 3.12939 -0.00000 0.00000 0.00000 0.00000 3.12940 D64 -0.20668 -0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 -0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 0.00000 0.00000 2.91833 D67 -2.84725 0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46482 0.00000 0.00000 0.00000 0.00001 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 0.00000 0.00001 -2.48588 D71 -0.25182 -0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 -0.00000 -0.00001 2.70798 D73 2.79025 -0.00000 -0.00000 -0.00001 -0.00001 2.79024 D74 -0.24871 -0.00000 -0.00000 -0.00000 -0.00000 -0.24872 D75 -0.05478 -0.00000 -0.00000 0.00000 0.00000 -0.05478 D76 3.07015 -0.00000 -0.00000 0.00000 -0.00000 3.07015 D77 1.28103 -0.00000 -0.00000 0.00000 -0.00000 1.28103 D78 -1.87723 -0.00000 -0.00001 0.00000 -0.00000 -1.87723 D79 -2.67222 -0.00000 -0.00000 0.00001 0.00000 -2.67222 D80 0.45271 -0.00000 -0.00000 0.00000 -0.00000 0.45271 D81 0.00751 0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 0.00000 -0.00000 -3.12191 D84 0.00956 0.00000 -0.00000 0.00000 0.00000 0.00956 D85 -2.95253 -0.00000 -0.00000 0.00000 -0.00000 -2.95253 D86 0.18964 -0.00000 -0.00000 0.00000 -0.00000 0.18963 D87 0.19961 -0.00000 -0.00000 0.00000 -0.00000 0.19961 D88 -2.94141 -0.00000 -0.00000 -0.00000 -0.00000 -2.94141 D89 -3.13207 -0.00000 -0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 -0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 0.00000 0.00000 -0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 -0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 -0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 -0.00000 0.00000 -0.00000 3.13398 D104 -0.00437 0.00000 -0.00000 0.00000 0.00000 -0.00437 D105 0.00335 0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 -0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 0.00000 -0.00000 -0.00000 0.00149 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 0.000009 0.000004 NO Predicted change in Energy=-1.505628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721798 5.243767 7.310620 2 9 0 -1.084176 8.017459 3.886592 3 9 0 3.937984 9.708410 4.055853 4 8 0 3.114093 5.633792 4.849460 5 1 0 3.284132 5.418553 3.910718 6 7 0 5.213046 7.482196 0.928341 7 7 0 4.354760 6.046531 2.436331 8 7 0 4.959648 7.083860 3.063287 9 7 0 2.065427 7.505619 8.473204 10 7 0 -0.534364 9.408716 15.377006 11 6 0 4.530789 6.334510 1.159228 12 6 0 5.460310 7.926972 2.149621 13 6 0 4.959977 7.156842 4.514395 14 6 0 3.561062 6.918542 5.052948 15 6 0 2.448743 8.030807 4.953218 16 6 0 1.090565 7.559637 4.614003 17 6 0 0.150187 8.435706 4.211098 18 6 0 0.392191 9.854517 4.357299 19 6 0 1.681698 10.263486 4.334116 20 6 0 2.691159 9.395238 4.469479 21 6 0 3.116198 7.540179 6.305734 22 6 0 2.334977 6.873596 7.367694 23 6 0 1.062592 5.467381 8.877202 24 6 0 1.343715 6.721205 9.345025 25 6 0 0.941886 7.282064 10.649762 26 6 0 0.408209 6.470597 11.658897 27 6 0 0.024761 7.012431 12.875028 28 6 0 0.177392 8.385441 13.100766 29 6 0 0.716083 9.205953 12.103677 30 6 0 1.093929 8.652886 10.890240 31 6 0 -0.216165 8.951369 14.359647 32 1 0 4.154086 5.693283 0.375754 33 1 0 5.983943 8.833281 2.413908 34 1 0 0.855409 6.507571 4.707201 35 1 0 -0.445369 10.491040 4.637771 36 1 0 3.761028 8.313037 6.711183 37 1 0 0.503652 4.675713 9.354120 38 1 0 0.298376 5.402902 11.505229 39 1 0 -0.386164 6.376943 13.651039 40 1 0 0.834935 10.268822 12.280728 41 1 0 1.511489 9.282084 10.113503 42 1 0 5.357484 8.124350 4.806937 43 1 0 5.603524 6.368707 4.913134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224062 0.000000 3 F 5.952984 5.301892 0.000000 4 O 2.854454 4.922849 4.232154 0.000000 5 H 3.745767 5.083012 4.341827 0.977998 0.000000 6 N 7.611364 6.978020 4.045138 4.816366 4.107786 7 N 5.597822 5.964046 4.025656 2.744595 1.927282 8 N 5.648845 6.170677 2.986176 2.949439 2.509729 9 N 2.566253 5.587395 5.279371 4.211289 5.163078 10 N 9.354339 11.587385 12.176216 11.763950 12.727061 11 C 6.849800 6.465188 4.486095 4.014455 3.156552 12 C 6.914620 6.771673 3.020715 4.248829 3.758906 13 C 4.686633 6.137311 2.786616 2.416452 2.488882 14 C 3.359292 4.913882 2.986575 1.375417 1.905609 15 C 3.722014 3.690445 2.416082 2.489807 2.934034 16 C 3.610187 2.338424 3.610616 2.803388 3.144930 17 C 4.718630 1.343088 3.998911 4.128313 4.360625 18 C 5.634623 2.403332 3.561582 5.046335 5.314182 19 C 5.835988 3.590957 2.340164 4.873541 5.120589 20 C 5.123129 4.060934 1.350458 3.804173 4.059292 21 C 2.868388 4.870646 3.230871 2.398968 3.203998 22 C 1.742294 5.011696 4.644792 2.913012 3.868945 23 C 1.714274 6.001474 7.035596 4.523168 5.440919 24 C 2.542552 6.113053 6.605223 4.952454 5.915557 25 C 3.989083 7.098324 7.638285 6.409273 7.373840 26 C 4.705119 8.064039 8.986047 7.374990 8.331388 27 C 6.080357 9.112178 10.017957 8.709440 9.670719 28 C 6.766172 9.307414 9.884470 9.180404 10.144518 29 C 6.299506 8.495524 8.683352 8.434124 9.384235 30 C 4.982970 7.361997 7.477408 7.048901 7.998227 31 C 8.196999 10.550380 11.135450 10.608515 11.572079 32 H 7.362775 6.720652 5.450786 4.593384 3.650789 33 H 7.418105 7.265857 2.765462 4.940111 4.603237 34 H 3.020865 2.591361 4.491313 2.425980 2.778316 35 H 6.274919 2.662883 4.490537 6.025566 6.337816 36 H 3.733390 5.616198 3.004855 3.326092 4.055622 37 H 2.445907 6.601691 8.074300 5.293796 6.157395 38 H 4.432404 8.172576 9.342235 7.230548 8.160367 39 H 6.777058 9.925872 11.039227 9.501151 10.452916 40 H 7.123178 8.900176 8.808606 9.049961 9.979015 41 H 4.920201 6.863757 6.539477 6.602160 7.519553 42 H 5.271090 6.507952 2.255738 3.352237 3.524675 43 H 4.699066 6.964015 3.829173 2.596425 2.699484 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175147 6.619201 6.149927 0.000000 10 N 15.668699 14.236182 13.682719 7.618607 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402978 12 C 1.323061 2.200114 1.340256 7.189609 14.597788 13 C 3.609666 2.432576 1.452942 4.916527 12.379622 14 C 4.478743 2.870025 2.437647 3.778854 11.382428 15 C 4.913449 3.728937 3.282254 3.579534 10.929452 16 C 5.530366 4.205557 4.195341 3.980792 11.040911 17 C 6.108865 5.151349 5.126000 4.764321 11.229107 18 C 6.373877 5.821755 5.496606 5.025706 11.067574 19 C 5.639619 5.341306 4.740251 4.988499 11.295440 20 C 4.749664 4.256183 3.530706 4.471243 11.374460 21 C 5.772044 4.328660 3.757658 2.408992 9.955200 22 C 7.079473 5.392763 5.045892 1.301639 8.877445 23 C 9.190764 7.256625 7.183430 2.307229 7.767357 24 C 9.294698 7.566480 7.257184 1.377042 6.865471 25 C 10.620211 8.979682 8.586984 2.459618 5.389694 26 C 11.800620 10.040459 9.745574 3.737149 4.831700 27 C 13.033124 11.342321 10.983099 4.876843 3.509231 28 C 13.203847 11.689784 11.194421 5.074749 2.595180 29 C 12.168902 10.801829 10.209788 4.229917 3.509902 30 C 10.843297 9.428397 8.869432 2.846417 4.832565 31 C 14.561415 13.095683 12.565205 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556621 16.150033 33 H 2.150959 3.228113 2.128696 7.337066 14.521066 34 H 5.849673 4.197006 4.458625 4.079587 11.144185 35 H 7.404774 6.902263 6.580432 5.470593 10.794004 36 H 6.019960 4.874825 4.031713 2.575211 9.733828 37 H 10.052288 8.035296 8.076488 3.350153 7.730068 38 H 11.846857 9.955572 9.788742 4.091095 5.632997 39 H 13.944167 12.180115 11.881832 5.839022 3.491786 40 H 12.482381 11.275152 10.588600 4.862780 3.493093 41 H 10.065204 8.802952 8.150309 2.480575 5.648541 42 H 3.934048 3.307954 2.069108 4.966083 12.169216 43 H 4.155828 2.792447 2.085175 5.146339 12.506316 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612946 1.517824 0.000000 15 C 4.648300 4.115881 2.694936 1.576177 0.000000 16 C 5.027081 5.030187 3.891595 2.589793 1.477063 17 C 5.737474 5.718909 4.986138 3.826822 2.449091 18 C 6.304450 5.854495 5.307241 4.375571 2.812551 19 C 5.799489 4.950680 4.520050 3.903508 2.440594 20 C 4.869296 3.899454 3.187471 2.689087 1.467801 21 C 5.471857 4.787248 2.599108 1.467586 1.586037 22 C 6.607363 6.172973 3.887437 2.619800 2.679883 23 C 8.505729 8.405347 6.089169 4.793031 4.887762 24 C 8.792852 8.376997 6.049968 4.835028 4.714246 25 C 10.190599 9.648029 7.335084 6.190037 5.939853 26 C 11.280835 10.866052 8.499026 7.333465 7.180820 27 C 12.570753 12.058853 9.709655 8.584823 8.346727 28 C 12.874730 12.167456 9.904965 8.852592 8.465656 29 C 11.940608 11.100754 8.933460 7.939707 7.450648 30 C 10.577309 9.797482 7.604990 6.570287 6.121335 31 C 14.269989 13.503944 11.266844 10.247658 9.819882 32 H 1.080236 3.137227 4.463162 4.871250 5.415292 33 H 3.151148 1.079554 2.875935 4.062156 4.426025 34 H 5.111406 5.455367 4.160073 2.758441 2.217992 35 H 7.357931 6.902347 6.352155 5.383921 3.811579 36 H 5.944013 4.883078 2.756835 2.175855 2.211829 37 H 9.280393 9.329735 7.031200 5.733945 5.865832 38 H 11.216994 10.979249 8.583623 7.387437 7.379622 39 H 13.424737 12.994863 10.614506 9.476344 9.296454 40 H 12.362277 11.380584 9.328254 8.420033 7.829782 41 H 9.898656 8.991826 6.910769 5.949479 5.391909 42 H 4.146412 2.666620 1.086123 2.177527 2.913918 43 H 3.904323 3.175800 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781829 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338353 0.000000 21 C 2.639227 3.739879 4.070968 3.655334 2.644567 22 C 3.098714 4.144586 4.660771 4.595728 3.858133 23 C 4.749019 5.604994 6.334502 6.635174 6.124403 24 C 4.811405 5.542673 5.966612 6.145827 5.721626 25 C 6.043967 6.588935 6.820174 7.023075 6.761757 26 C 7.161156 7.707006 8.047640 8.346268 8.090310 27 C 8.347449 8.780952 8.986888 9.287732 9.134588 28 C 8.575603 8.889851 8.868626 9.090882 9.046426 29 C 7.677618 7.950240 7.780226 7.900435 7.887822 30 C 6.370742 6.748982 6.679497 6.776597 6.657958 31 C 9.930863 10.168243 10.061448 10.287604 10.318187 32 H 5.552584 6.185625 6.878984 6.532081 5.709921 33 H 5.514321 6.117244 6.007278 4.923616 3.922193 34 H 1.082048 2.112146 3.396918 3.863786 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478095 4.393591 4.389304 3.711914 2.709430 37 H 5.579444 6.380686 7.197267 7.603383 7.135743 38 H 7.264163 7.900899 8.421317 8.772897 8.435991 39 H 9.232958 9.676707 9.953540 10.304675 10.143031 40 H 8.135336 8.303500 7.946596 7.991600 8.076158 41 H 5.778278 6.116198 5.891892 5.864591 5.767099 42 H 4.308447 5.250515 5.277289 4.279119 2.972931 43 H 4.677028 5.874030 6.294268 5.557453 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093732 4.721152 3.028611 2.508382 1.400587 27 C 7.279500 5.973868 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209332 4.270313 2.794514 29 C 6.492419 5.521797 4.950468 3.765376 2.422025 30 C 5.132776 4.136956 3.768388 2.486257 1.400036 31 C 8.829588 7.727411 6.620468 5.705550 4.229765 32 H 6.297054 7.320486 9.048922 9.455296 10.881070 33 H 5.004237 6.457191 8.793359 8.604242 9.780486 34 H 2.955124 3.066157 4.302770 4.668351 5.993443 35 H 4.916752 5.316832 6.744173 6.290526 6.954570 36 H 1.085129 2.129934 4.480062 3.913370 4.952058 37 H 4.931858 3.482863 1.080094 2.211295 2.943434 38 H 6.288309 4.840443 2.737647 2.738090 2.162679 39 H 8.220290 6.865253 5.071067 4.653252 3.404501 40 H 6.953431 6.157563 5.889792 4.632796 3.404733 41 H 4.484242 3.744117 4.035084 2.678957 2.147580 42 H 2.758805 4.154203 6.486342 6.218794 7.371943 43 H 3.081958 4.118637 6.094776 6.157263 7.448086 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914073 13.229638 13.601019 12.716245 11.343642 33 H 11.051738 12.176304 12.170683 11.035437 9.787389 34 H 6.966164 8.225464 8.627748 7.874551 6.548988 35 H 8.135648 8.954002 8.743207 7.664214 6.696389 36 H 6.254268 7.324224 7.326285 6.256836 4.969249 37 H 2.922792 4.252808 5.282601 5.303608 4.304184 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612756 9.734905 9.782080 8.715210 7.447403 43 H 8.515104 9.743137 10.027334 9.145543 7.828136 31 32 33 34 35 31 C 0.000000 32 H 15.008780 0.000000 33 H 13.459420 4.166778 0.000000 34 H 10.014497 5.505067 6.080295 0.000000 35 H 9.845710 7.895457 7.002127 4.191046 0.000000 36 H 8.644336 6.866969 4.866064 3.964628 5.170736 37 H 6.622286 9.745367 9.771669 5.007325 7.547358 38 H 4.583020 11.782022 11.258122 6.909687 8.579294 39 H 2.675573 14.046867 13.148574 9.030549 9.907992 40 H 2.676266 13.178798 11.221729 8.456107 7.752635 41 H 4.596075 10.709181 8.915606 6.111994 5.939235 42 H 11.090707 5.195540 2.573252 4.784621 6.269206 43 H 11.391906 4.810914 3.530578 4.754607 7.325200 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591034 2.279959 0.000000 39 H 8.313199 4.706322 2.453946 0.000000 40 H 6.588395 6.321206 4.956457 4.302970 0.000000 41 H 4.192286 4.776091 4.296114 4.955309 2.475528 42 H 2.492072 7.491973 8.824282 10.689296 8.994985 43 H 3.226172 6.971175 8.516636 10.593744 9.603737 41 42 43 41 H 0.000000 42 H 6.655198 0.000000 43 H 7.230238 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257179 0.0643488 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7250972742 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6909536072 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000001 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2154. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1234 248. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2154. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2494 1744. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001295 -0.000000310 -0.000000089 2 9 -0.000000260 -0.000001753 -0.000000027 3 9 -0.000001099 0.000001196 0.000000143 4 8 0.000001296 0.000000919 -0.000000218 5 1 0.000001298 0.000000767 0.000000018 6 7 0.000000106 0.000002262 -0.000000101 7 7 0.000001174 0.000001362 0.000000002 8 7 0.000000386 0.000001828 -0.000000040 9 7 0.000000123 -0.000000086 -0.000000079 10 7 -0.000001203 -0.000001853 0.000000156 11 6 0.000000720 0.000001538 0.000000119 12 6 -0.000000317 0.000002073 0.000000020 13 6 0.000000309 0.000001884 -0.000000059 14 6 0.000000107 0.000000085 0.000000096 15 6 -0.000000143 0.000000806 -0.000000064 16 6 0.000000081 -0.000000479 0.000000088 17 6 -0.000000381 -0.000001115 0.000000049 18 6 -0.000001397 -0.000000980 0.000000061 19 6 -0.000001481 0.000000217 0.000000022 20 6 -0.000001148 -0.000000149 0.000000260 21 6 0.000000226 0.000000674 -0.000000230 22 6 0.000000357 0.000000092 0.000000059 23 6 0.000001251 -0.000000794 -0.000000189 24 6 0.000000435 -0.000000586 -0.000000002 25 6 0.000000137 -0.000000835 -0.000000032 26 6 0.000000606 -0.000001308 -0.000000078 27 6 0.000000212 -0.000001392 0.000000088 28 6 -0.000000551 -0.000001399 0.000000031 29 6 -0.000001007 -0.000001008 0.000000165 30 6 -0.000000649 -0.000000804 0.000000049 31 6 -0.000000744 -0.000001887 -0.000000223 32 1 0.000001176 0.000001438 -0.000000042 33 1 -0.000000735 0.000002393 0.000000146 34 1 0.000000670 -0.000000590 -0.000000057 35 1 -0.000001645 -0.000001438 0.000000039 36 1 -0.000000438 0.000000843 0.000000107 37 1 0.000001629 -0.000001045 -0.000000160 38 1 0.000001189 -0.000001252 -0.000000114 39 1 0.000000624 -0.000001760 -0.000000136 40 1 -0.000001590 -0.000001051 0.000000086 41 1 -0.000001003 -0.000000515 0.000000072 42 1 -0.000000338 0.000001910 0.000000060 43 1 0.000000722 0.000002102 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002393 RMS 0.000000911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000435 RMS 0.000000099 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 62 DE= 1.46D-11 DEPred=-1.51D-11 R=-9.67D-01 Trust test=-9.67D-01 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00130 0.00173 0.00348 0.00969 0.01089 Eigenvalues --- 0.01226 0.01380 0.01488 0.01603 0.01804 Eigenvalues --- 0.01883 0.01893 0.01945 0.01996 0.02096 Eigenvalues --- 0.02102 0.02128 0.02152 0.02159 0.02188 Eigenvalues --- 0.02201 0.02213 0.02225 0.02267 0.02352 Eigenvalues --- 0.02463 0.02495 0.02532 0.02562 0.02669 Eigenvalues --- 0.02822 0.03285 0.04564 0.05169 0.05387 Eigenvalues --- 0.05725 0.06266 0.06518 0.06794 0.07018 Eigenvalues --- 0.07698 0.08365 0.09115 0.10262 0.12359 Eigenvalues --- 0.12903 0.15341 0.15820 0.15950 0.15960 Eigenvalues --- 0.15998 0.16001 0.16009 0.16017 0.16180 Eigenvalues --- 0.16693 0.17643 0.18346 0.20593 0.20958 Eigenvalues --- 0.22013 0.22578 0.22815 0.22997 0.23783 Eigenvalues --- 0.23898 0.24332 0.24456 0.24687 0.24977 Eigenvalues --- 0.25001 0.25323 0.25550 0.25996 0.27785 Eigenvalues --- 0.29248 0.30070 0.30449 0.31634 0.32558 Eigenvalues --- 0.33259 0.33386 0.34293 0.34882 0.35042 Eigenvalues --- 0.35109 0.35177 0.35286 0.35377 0.35415 Eigenvalues --- 0.35452 0.35526 0.35603 0.35731 0.35812 Eigenvalues --- 0.36001 0.36150 0.36526 0.40256 0.41501 Eigenvalues --- 0.42259 0.42564 0.44434 0.45821 0.46376 Eigenvalues --- 0.46680 0.47903 0.48605 0.48803 0.49957 Eigenvalues --- 0.50365 0.51209 0.51971 0.52901 0.53469 Eigenvalues --- 0.55940 0.56639 0.57571 0.58446 0.61276 Eigenvalues --- 0.64419 0.66809 1.28525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.50968017D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40639 0.59361 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 0.00000 -0.00000 -0.00000 2.55199 R5 1.84815 -0.00000 -0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 0.00000 0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 0.00000 -0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 0.00000 0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97854 -0.00000 0.00000 -0.00000 0.00000 2.97854 R22 2.77334 -0.00000 -0.00000 -0.00000 -0.00000 2.77334 R23 2.79124 -0.00000 -0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 0.00000 -0.00000 2.77374 R25 2.99718 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58414 R35 2.04108 -0.00000 -0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 0.00000 0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 0.00000 -0.00000 2.71223 R45 2.61922 0.00000 -0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 -0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 0.00000 -0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 0.00000 0.00000 2.14411 A15 1.92439 -0.00000 -0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 0.00000 -0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 -0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 -0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 0.00000 -0.00000 -0.00000 1.97541 A22 2.00475 0.00000 -0.00000 -0.00001 -0.00001 2.00474 A23 2.00804 0.00000 0.00000 -0.00001 -0.00001 2.00803 A24 2.11435 -0.00000 -0.00000 0.00000 0.00000 2.11435 A25 2.11269 -0.00000 0.00000 0.00001 0.00001 2.11270 A26 2.02454 0.00000 -0.00000 0.00000 0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 -0.00000 -0.00000 2.16551 A28 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00001 0.00001 2.07617 A30 2.09335 0.00000 -0.00000 -0.00001 -0.00001 2.09334 A31 2.09809 0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08389 A37 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 0.00000 -0.00000 2.06090 A39 2.16626 0.00000 -0.00000 -0.00000 -0.00000 2.16625 A40 2.11886 -0.00000 -0.00000 -0.00000 -0.00001 2.11885 A41 2.05895 -0.00000 -0.00000 -0.00000 -0.00000 2.05894 A42 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19299 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12946 0.00000 -0.00000 0.00001 0.00001 2.12947 A47 1.92664 -0.00000 -0.00000 -0.00001 -0.00001 1.92663 A48 1.94660 -0.00000 0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 0.00000 -0.00000 0.00000 -0.00000 1.93177 A53 2.10238 0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 -0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 -0.00000 0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 -0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 -0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07706 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 -0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 0.00000 -0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00001 0.00001 3.13246 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 -0.00000 0.00001 0.00001 3.12292 D5 -0.84934 0.00000 0.00001 0.00000 0.00001 -0.84933 D6 1.68032 -0.00000 0.00000 -0.00000 0.00000 1.68033 D7 2.90251 0.00000 0.00000 -0.00000 0.00000 2.90251 D8 -0.00796 0.00000 -0.00000 0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 -0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11801 -0.00000 -0.00000 -0.00001 -0.00001 3.11800 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13526 D18 -3.11981 0.00000 0.00000 0.00001 0.00001 -3.11980 D19 0.01967 0.00000 0.00000 0.00001 0.00001 0.01968 D20 -0.84167 -0.00000 -0.00001 -0.00002 -0.00003 -0.84169 D21 -2.99532 -0.00000 -0.00001 -0.00002 -0.00003 -2.99535 D22 1.21492 -0.00000 -0.00001 -0.00002 -0.00003 1.21489 D23 2.27161 -0.00000 -0.00001 -0.00003 -0.00004 2.27157 D24 0.11795 -0.00000 -0.00001 -0.00003 -0.00004 0.11791 D25 -1.95499 -0.00000 -0.00001 -0.00003 -0.00004 -1.95503 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00001 -0.00001 -3.13043 D28 -0.00254 0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 -0.00000 -0.00000 -3.13483 D30 1.17678 -0.00000 -0.00000 0.00001 0.00001 1.17678 D31 -1.31005 -0.00000 0.00000 0.00001 0.00002 -1.31004 D32 -2.61582 0.00000 0.00000 0.00001 0.00001 -2.61581 D33 -2.99542 -0.00000 -0.00000 0.00001 0.00001 -2.99541 D34 0.80094 -0.00000 0.00000 0.00001 0.00002 0.80095 D35 -0.50483 0.00000 0.00000 0.00001 0.00001 -0.50482 D36 -0.89806 -0.00000 -0.00000 0.00001 0.00001 -0.89806 D37 2.89829 -0.00000 0.00000 0.00002 0.00002 2.89831 D38 1.59253 0.00000 0.00000 0.00001 0.00001 1.59254 D39 -0.03307 0.00000 -0.00000 -0.00001 -0.00001 -0.03308 D40 -2.58385 0.00000 -0.00000 -0.00002 -0.00002 -2.58386 D41 2.44362 0.00000 -0.00000 -0.00002 -0.00002 2.44360 D42 -0.10716 0.00000 -0.00000 -0.00002 -0.00002 -0.10718 D43 0.08074 -0.00000 0.00000 0.00001 0.00001 0.08075 D44 2.67714 -0.00000 0.00000 0.00001 0.00001 2.67715 D45 -2.39860 -0.00000 -0.00000 0.00001 0.00001 -2.39858 D46 0.19781 -0.00000 -0.00000 0.00001 0.00001 0.19782 D47 -2.87880 0.00000 0.00000 0.00001 0.00001 -2.87880 D48 0.27919 0.00000 0.00000 0.00000 0.00001 0.27920 D49 -0.25760 0.00000 0.00000 0.00001 0.00001 -0.25760 D50 2.90039 0.00000 0.00000 0.00000 0.00001 2.90040 D51 2.30480 0.00000 0.00001 0.00000 0.00001 2.30481 D52 -0.82039 0.00000 0.00000 -0.00000 0.00000 -0.82038 D53 0.02713 -0.00000 -0.00001 -0.00001 -0.00002 0.02712 D54 3.06912 -0.00000 -0.00000 -0.00000 -0.00001 3.06911 D55 -2.54456 -0.00000 -0.00001 -0.00001 -0.00002 -2.54458 D56 0.49742 -0.00000 -0.00000 -0.00001 -0.00001 0.49742 D57 1.18261 -0.00000 -0.00001 -0.00002 -0.00002 1.18259 D58 -2.05859 -0.00000 -0.00001 -0.00001 -0.00001 -2.05860 D59 -0.23421 -0.00000 -0.00000 -0.00000 -0.00001 -0.23421 D60 -2.57214 0.00000 -0.00000 -0.00000 -0.00001 -2.57215 D61 2.28111 -0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 0.00000 -0.00000 -0.00000 -0.05683 D63 3.12940 -0.00000 -0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 -0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 -0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 -0.00000 -0.00000 -2.84725 D68 0.46482 -0.00000 -0.00000 -0.00000 -0.00001 0.46481 D69 0.48524 -0.00000 -0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 -0.00000 -0.00001 -2.48588 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00000 0.00001 2.70799 D73 2.79024 0.00000 0.00000 0.00001 0.00001 2.79025 D74 -0.24872 0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05478 -0.00000 -0.00000 -0.00007 -0.00008 -0.05485 D76 3.07015 -0.00000 0.00000 -0.00007 -0.00007 3.07008 D77 1.28103 -0.00000 0.00000 -0.00007 -0.00007 1.28096 D78 -1.87723 0.00000 0.00000 -0.00006 -0.00006 -1.87729 D79 -2.67222 -0.00000 -0.00000 -0.00007 -0.00007 -2.67229 D80 0.45271 -0.00000 0.00000 -0.00007 -0.00007 0.45264 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00752 D82 3.13898 -0.00000 -0.00000 0.00001 0.00001 3.13899 D83 -3.12191 0.00000 0.00000 -0.00001 -0.00001 -3.12192 D84 0.00956 -0.00000 -0.00000 -0.00001 -0.00001 0.00955 D85 -2.95253 -0.00000 0.00000 -0.00007 -0.00007 -2.95259 D86 0.18963 -0.00000 0.00000 -0.00007 -0.00007 0.18957 D87 0.19961 -0.00000 0.00000 -0.00007 -0.00007 0.19954 D88 -2.94141 -0.00000 0.00000 -0.00007 -0.00007 -2.94148 D89 -3.13207 0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 0.00000 -0.00001 -0.00001 0.02179 D91 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 0.00000 -0.00001 -0.00001 -3.12037 D93 3.13406 0.00000 -0.00000 0.00000 0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 -0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 -0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12472 D100 -0.01066 0.00000 -0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 -0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 -0.00000 0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 0.00000 -0.00000 0.00000 0.00000 -0.00437 D105 0.00335 0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000464 0.000006 NO RMS Displacement 0.000089 0.000004 NO Predicted change in Energy=-4.632235D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721707 5.243808 7.310592 2 9 0 -1.084165 8.017363 3.886436 3 9 0 3.937953 9.708433 4.055884 4 8 0 3.114113 5.633800 4.849486 5 1 0 3.284178 5.418547 3.910751 6 7 0 5.213052 7.482216 0.928375 7 7 0 4.354829 6.046521 2.436372 8 7 0 4.959667 7.083882 3.063323 9 7 0 2.065405 7.505631 8.473211 10 7 0 -0.534227 9.408684 15.377083 11 6 0 4.530848 6.334500 1.159268 12 6 0 5.460291 7.927012 2.149654 13 6 0 4.959976 7.156878 4.514431 14 6 0 3.561055 6.918563 5.052962 15 6 0 2.448712 8.030800 4.953189 16 6 0 1.090558 7.559597 4.613933 17 6 0 0.150176 8.435642 4.210982 18 6 0 0.392143 9.854458 4.357173 19 6 0 1.681642 10.263460 4.334038 20 6 0 2.691115 9.395233 4.469450 21 6 0 3.116148 7.540205 6.305730 22 6 0 2.334928 6.873620 7.367687 23 6 0 1.062517 5.467414 8.877183 24 6 0 1.343680 6.721222 9.345025 25 6 0 0.941884 7.282070 10.649778 26 6 0 0.408122 6.470615 11.658878 27 6 0 0.024709 7.012439 12.875023 28 6 0 0.177461 8.385427 13.100813 29 6 0 0.716235 9.205927 12.103760 30 6 0 1.094046 8.652870 10.890307 31 6 0 -0.216060 8.951346 14.359710 32 1 0 4.154178 5.693251 0.375796 33 1 0 5.983879 8.833349 2.413935 34 1 0 0.855420 6.507527 4.707134 35 1 0 -0.445443 10.490967 4.637599 36 1 0 3.760949 8.313089 6.711178 37 1 0 0.503566 4.675749 9.354093 38 1 0 0.298191 5.402936 11.505170 39 1 0 -0.386283 6.376960 13.651006 40 1 0 0.835180 10.268779 12.280849 41 1 0 1.511669 9.282059 10.113597 42 1 0 5.357464 8.124394 4.806970 43 1 0 5.603528 6.368755 4.913185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224019 0.000000 3 F 5.952961 5.301897 0.000000 4 O 2.854458 4.922843 4.232157 0.000000 5 H 3.745767 5.082998 4.341844 0.977998 0.000000 6 N 7.611350 6.977926 4.045149 4.816357 4.107779 7 N 5.597830 5.964022 4.025693 2.744601 1.927288 8 N 5.648853 6.170641 2.986192 2.949438 2.509728 9 N 2.566252 5.587501 5.279351 4.211285 5.163078 10 N 9.354341 11.587630 12.176197 11.763946 12.727065 11 C 6.849794 6.465126 4.486127 4.014453 3.156552 12 C 6.914613 6.771594 3.020710 4.248820 3.758900 13 C 4.686655 6.137300 2.786616 2.416451 2.488879 14 C 3.359300 4.913881 2.986569 1.375418 1.905612 15 C 3.721990 3.690443 2.416080 2.489804 2.934033 16 C 3.610152 2.338424 3.610619 2.803382 3.144921 17 C 4.718590 1.343088 3.998914 4.128308 4.360616 18 C 5.634582 2.403331 3.561582 5.046330 5.314176 19 C 5.835956 3.590960 2.340163 4.873542 5.120594 20 C 5.123101 4.060933 1.350458 3.804173 4.059298 21 C 2.868389 4.870657 3.230848 2.398965 3.203996 22 C 1.742293 5.011732 4.644770 2.913008 3.868943 23 C 1.714274 6.001503 7.035573 4.523170 5.440920 24 C 2.542552 6.113151 6.605202 4.952453 5.915558 25 C 3.989084 7.098473 7.638265 6.409271 7.373841 26 C 4.705119 8.064131 8.986027 7.374989 8.331387 27 C 6.080358 9.112309 10.017938 8.709438 9.670719 28 C 6.766174 9.307627 9.884451 9.180401 10.144521 29 C 6.299509 8.495795 8.683334 8.434121 9.384241 30 C 4.982972 7.362247 7.477389 7.048898 7.998233 31 C 8.197002 10.550612 11.135432 10.608512 11.572082 32 H 7.362766 6.720590 5.450825 4.593384 3.650791 33 H 7.418097 7.265765 2.765426 4.940099 4.603229 34 H 3.020833 2.591359 4.491318 2.425976 2.778304 35 H 6.274879 2.662880 4.490536 6.025563 6.337810 36 H 3.733401 5.616205 3.004813 3.326091 4.055623 37 H 2.445906 6.601708 8.074276 5.293798 6.157396 38 H 4.432403 8.172591 9.342217 7.230549 8.160365 39 H 6.777057 9.925966 11.039207 9.501148 10.452914 40 H 7.123181 8.900502 8.808589 9.049957 9.979022 41 H 4.920205 6.864062 6.539460 6.602158 7.519562 42 H 5.271112 6.507951 2.255731 3.352236 3.524674 43 H 4.699106 6.964005 3.829171 2.596421 2.699473 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175132 6.619206 6.149919 0.000000 10 N 15.668684 14.236186 13.682699 7.618605 0.000000 11 C 1.354978 1.320951 2.090667 7.806646 15.402982 12 C 1.323061 2.200114 1.340256 7.189589 14.597756 13 C 3.609666 2.432575 1.452942 4.916514 12.379584 14 C 4.478729 2.870031 2.437644 3.778852 11.382421 15 C 4.913414 3.728942 3.282246 3.579565 10.929504 16 C 5.530306 4.205548 4.195318 3.980862 11.041034 17 C 6.108784 5.151334 5.125971 4.764411 11.229293 18 C 6.373802 5.821747 5.496582 5.025790 11.067759 19 C 5.639567 5.341314 4.740240 4.988552 11.295555 20 C 4.749633 4.256198 3.530703 4.471265 11.374509 21 C 5.772028 4.328666 3.757658 2.408990 9.955194 22 C 7.079457 5.392769 5.045890 1.301639 8.877445 23 C 9.190751 7.256633 7.183432 2.307228 7.767361 24 C 9.294684 7.566487 7.257180 1.377042 6.865472 25 C 10.620197 8.979688 8.586975 2.459618 5.389695 26 C 11.800609 10.040466 9.745574 3.737153 4.831700 27 C 13.033111 11.342327 10.983095 4.876846 3.509231 28 C 13.203833 11.689789 11.194405 5.074748 2.595180 29 C 12.168885 10.801833 10.209764 4.229911 3.509902 30 C 10.843280 9.428402 8.869409 2.846410 4.832565 31 C 14.561400 13.095687 12.565187 6.476577 1.159929 32 H 2.151036 2.100247 3.131369 8.556625 16.150053 33 H 2.150958 3.228114 2.128697 7.337036 14.521016 34 H 5.849615 4.196993 4.458603 4.079658 11.144310 35 H 7.404694 6.902254 6.580409 5.470695 10.794245 36 H 6.019947 4.874832 4.031714 2.575193 9.733796 37 H 10.052275 8.035303 8.076492 3.350153 7.730077 38 H 11.846850 9.955581 9.788754 4.091106 5.632997 39 H 13.944156 12.180121 11.881833 5.839027 3.491787 40 H 12.482362 11.275155 10.588566 4.862772 3.493093 41 H 10.065186 8.802957 8.150278 2.480562 5.648540 42 H 3.934049 3.307955 2.069108 4.966070 12.169171 43 H 4.155837 2.792434 2.085174 5.146317 12.506252 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054934 3.612931 1.517824 0.000000 15 C 4.648286 4.115846 2.694938 1.576177 0.000000 16 C 5.027044 5.030132 3.891590 2.589793 1.477061 17 C 5.737425 5.718837 4.986130 3.826821 2.449089 18 C 6.304410 5.854427 5.307237 4.375569 2.812550 19 C 5.799471 4.950627 4.520052 3.903509 2.440597 20 C 4.869293 3.899418 3.187473 2.689085 1.467801 21 C 5.471853 4.787232 2.599114 1.467586 1.586040 22 C 6.607358 6.172957 3.887439 2.619801 2.679891 23 C 8.505726 8.405336 6.089177 4.793035 4.887761 24 C 8.792851 8.376980 6.049961 4.835028 4.714268 25 C 10.190600 9.648008 7.335067 6.190035 5.939886 26 C 11.280834 10.866041 8.499026 7.333469 7.180839 27 C 12.570753 12.058837 9.709646 8.584823 8.346755 28 C 12.874734 12.167429 9.904935 8.852587 8.465703 29 C 11.940614 11.100717 8.933412 7.939696 7.450709 30 C 10.577314 9.797448 7.604946 6.570277 6.121394 31 C 14.269993 13.503914 11.266809 10.247652 9.819932 32 H 1.080236 3.137227 4.463162 4.871250 5.415282 33 H 3.151148 1.079554 2.875937 4.062136 4.425980 34 H 5.111366 5.455316 4.160068 2.758443 2.217991 35 H 7.357886 6.902277 6.352155 5.383923 3.811581 36 H 5.944011 4.883065 2.756844 2.175854 2.211827 37 H 9.280389 9.329725 7.031210 5.733949 5.865827 38 H 11.216991 10.979249 8.583646 7.387448 7.379625 39 H 13.424735 12.994853 10.614507 9.476348 9.296473 40 H 12.362285 11.380538 9.328190 8.420017 7.829856 41 H 9.898664 8.991783 6.910707 5.949464 5.391986 42 H 4.146413 2.666620 1.086123 2.177527 2.913928 43 H 3.904320 3.175813 1.092841 2.119792 3.566070 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446707 0.000000 19 C 2.781834 2.387772 1.353006 0.000000 20 C 2.439717 2.728369 2.347076 1.338354 0.000000 21 C 2.639236 3.739888 4.070976 3.655338 2.644561 22 C 3.098738 4.144615 4.660794 4.595740 3.858131 23 C 4.749032 5.605012 6.334512 6.635174 6.124394 24 C 4.811463 5.542751 5.966680 6.145866 5.721639 25 C 6.044050 6.589052 6.820284 7.023140 6.761783 26 C 7.161204 7.707075 8.047704 8.346305 8.090322 27 C 8.347516 8.781051 8.986983 9.287788 9.134609 28 C 8.575714 8.890014 8.868787 9.090980 9.046468 29 C 7.677761 7.950453 7.780439 7.900568 7.887881 30 C 6.370881 6.749181 6.679694 6.776720 6.658013 31 C 9.930981 10.168420 10.061624 10.287712 10.318234 32 H 5.552551 6.185580 6.878948 6.532069 5.709924 33 H 5.514256 6.117160 6.007191 4.923541 3.922136 34 H 1.082048 2.112146 3.396917 3.863791 3.430032 35 H 3.309500 2.182001 1.088730 2.160648 3.326696 36 H 3.478099 4.393595 4.389306 3.711908 2.709414 37 H 5.579449 6.380694 7.197267 7.603376 7.135729 38 H 7.264171 7.900910 8.421327 8.772900 8.435987 39 H 9.233005 9.676777 9.953607 10.304713 10.143043 40 H 8.135507 8.303757 7.946860 7.991767 8.076233 41 H 5.778452 6.116448 5.892147 5.864754 5.767174 42 H 4.308450 5.250517 5.277296 4.279128 2.972939 43 H 4.677023 5.874023 6.294267 5.557457 4.223578 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612436 2.217130 1.367465 0.000000 25 C 4.864649 3.588805 2.539610 1.475930 0.000000 26 C 6.093736 4.721156 3.028609 2.508383 1.400587 27 C 7.279502 5.973871 4.409861 3.779600 2.421906 28 C 7.451405 6.309434 5.209335 4.270314 2.794515 29 C 6.492408 5.521794 4.950473 3.765377 2.422025 30 C 5.132764 4.136952 3.768393 2.486258 1.400036 31 C 8.829583 7.727411 6.620472 5.705551 4.229766 32 H 6.297052 7.320484 9.048920 9.455300 10.881079 33 H 5.004215 6.457169 8.793343 8.604216 9.780454 34 H 2.955136 3.066188 4.302793 4.668415 5.993530 35 H 4.916766 5.316864 6.744190 6.290612 6.954709 36 H 1.085129 2.129932 4.480064 3.913359 4.952039 37 H 4.931857 3.482863 1.080094 2.211296 2.943438 38 H 6.288321 4.840452 2.737639 2.738092 2.162679 39 H 8.220295 6.865258 5.071064 4.653253 3.404501 40 H 6.953415 6.157557 5.889798 4.632796 3.404733 41 H 4.484223 3.744110 4.035093 2.678957 2.147580 42 H 2.758814 4.154206 6.486350 6.218786 7.371924 43 H 3.081969 4.118641 6.094790 6.157251 7.448057 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425787 1.399147 0.000000 30 C 2.413178 2.788117 2.407902 1.386031 0.000000 31 C 3.719963 2.453900 1.435251 2.454241 3.720514 32 H 11.914075 13.229643 13.601035 12.716269 11.343663 33 H 11.051721 12.176280 12.170640 11.035379 9.787335 34 H 6.966217 8.225536 8.627861 7.874694 6.549127 35 H 8.135733 8.954125 8.743414 7.664488 6.696639 36 H 6.254270 7.324218 7.326258 6.256787 4.969199 37 H 2.922787 4.252808 5.282609 5.303621 4.304196 38 H 1.084274 2.131148 3.384657 3.872442 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872373 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871395 3.392274 2.144589 1.083313 42 H 8.612759 9.734897 9.782045 8.715152 7.447349 43 H 8.515103 9.743121 10.027283 9.145465 7.828064 31 32 33 34 35 31 C 0.000000 32 H 15.008799 0.000000 33 H 13.459373 4.166777 0.000000 34 H 10.014617 5.505029 6.080238 0.000000 35 H 9.845938 7.895414 7.002040 4.191047 0.000000 36 H 8.644306 6.866968 4.866044 3.964637 5.170746 37 H 6.622295 9.745363 9.771656 5.007339 7.547363 38 H 4.583020 11.782015 11.258123 6.909697 8.579311 39 H 2.675575 14.046867 13.148558 9.030600 9.908081 40 H 2.676266 13.178828 11.221656 8.456275 7.752976 41 H 4.596074 10.709210 8.915537 6.112163 5.939553 42 H 11.090666 5.195542 2.573252 4.784624 6.269217 43 H 11.391848 4.810907 3.530601 4.754602 7.325205 36 37 38 39 40 36 H 0.000000 37 H 5.552097 0.000000 38 H 6.591058 2.279936 0.000000 39 H 8.313203 4.706316 2.453944 0.000000 40 H 6.588330 6.321222 4.956457 4.302970 0.000000 41 H 4.192209 4.776108 4.296115 4.955309 2.475527 42 H 2.492083 7.491983 8.824311 10.689300 8.994905 43 H 3.226190 6.971193 8.516669 10.593744 9.603634 41 42 43 41 H 0.000000 42 H 6.655120 0.000000 43 H 7.230140 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257155 0.0643483 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7237525542 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6896089127 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000001 -0.000013 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1217 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2928 1784. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001243 -0.000000547 -0.000000122 2 9 -0.000000053 -0.000001601 0.000000021 3 9 -0.000000718 0.000001349 -0.000000170 4 8 0.000001691 0.000001280 -0.000000432 5 1 0.000001291 0.000000877 0.000000233 6 7 0.000000476 0.000002360 0.000000031 7 7 0.000000831 0.000001405 -0.000000119 8 7 0.000000334 0.000001905 0.000000118 9 7 0.000000100 0.000000018 -0.000000198 10 7 -0.000001256 -0.000001777 0.000000219 11 6 0.000000630 0.000001482 0.000000316 12 6 -0.000000206 0.000002032 -0.000000529 13 6 0.000000438 0.000002173 -0.000000114 14 6 -0.000000909 -0.000001403 0.000000131 15 6 0.000000479 0.000001471 0.000000311 16 6 -0.000000163 -0.000000246 0.000000032 17 6 -0.000000502 -0.000001924 -0.000000020 18 6 -0.000001141 -0.000000141 0.000000176 19 6 -0.000001938 -0.000000020 -0.000000084 20 6 -0.000001554 -0.000000525 0.000000445 21 6 0.000000701 0.000001179 -0.000000928 22 6 0.000000107 0.000000109 0.000000440 23 6 0.000001512 -0.000000920 -0.000000236 24 6 0.000000277 -0.000000563 0.000000003 25 6 0.000000092 -0.000000867 -0.000000068 26 6 0.000000659 -0.000001423 -0.000000173 27 6 0.000000143 -0.000001560 0.000000230 28 6 -0.000000559 -0.000001376 -0.000000043 29 6 -0.000000910 -0.000000784 -0.000000014 30 6 -0.000000673 -0.000000788 0.000000081 31 6 -0.000000700 -0.000001984 -0.000000117 32 1 0.000001163 0.000001429 0.000000050 33 1 -0.000000655 0.000002286 0.000000284 34 1 0.000000719 -0.000000555 -0.000000060 35 1 -0.000001636 -0.000001609 0.000000102 36 1 -0.000000414 0.000000648 0.000000350 37 1 0.000001610 -0.000000940 -0.000000158 38 1 0.000001223 -0.000001168 -0.000000083 39 1 0.000000655 -0.000001736 -0.000000139 40 1 -0.000001633 -0.000001079 0.000000094 41 1 -0.000001049 -0.000000537 0.000000077 42 1 -0.000000403 0.000001910 0.000000074 43 1 0.000000700 0.000002160 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002360 RMS 0.000000972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000861 RMS 0.000000148 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 63 DE= -9.09D-13 DEPred=-4.63D-11 R= 1.96D-02 Trust test= 1.96D-02 RLast= 2.49D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00168 0.00195 0.00289 0.00996 0.01079 Eigenvalues --- 0.01156 0.01408 0.01502 0.01595 0.01801 Eigenvalues --- 0.01885 0.01891 0.01977 0.02019 0.02089 Eigenvalues --- 0.02100 0.02149 0.02158 0.02159 0.02189 Eigenvalues --- 0.02202 0.02212 0.02226 0.02273 0.02368 Eigenvalues --- 0.02459 0.02518 0.02536 0.02557 0.02685 Eigenvalues --- 0.02881 0.03281 0.04553 0.05160 0.05334 Eigenvalues --- 0.05642 0.06136 0.06521 0.06786 0.06944 Eigenvalues --- 0.07677 0.08360 0.09081 0.10106 0.12184 Eigenvalues --- 0.13078 0.15311 0.15811 0.15955 0.15961 Eigenvalues --- 0.15997 0.16000 0.16006 0.16012 0.16175 Eigenvalues --- 0.16545 0.17653 0.18418 0.20633 0.21016 Eigenvalues --- 0.22015 0.22444 0.22823 0.23003 0.23837 Eigenvalues --- 0.23906 0.24319 0.24524 0.24717 0.24970 Eigenvalues --- 0.25004 0.25265 0.25558 0.26001 0.28020 Eigenvalues --- 0.29137 0.30219 0.30492 0.31092 0.32590 Eigenvalues --- 0.32787 0.33316 0.34310 0.34907 0.35056 Eigenvalues --- 0.35103 0.35170 0.35283 0.35377 0.35401 Eigenvalues --- 0.35439 0.35495 0.35620 0.35737 0.35823 Eigenvalues --- 0.35999 0.36081 0.36394 0.40247 0.41264 Eigenvalues --- 0.42170 0.42563 0.44106 0.45815 0.46448 Eigenvalues --- 0.46683 0.47874 0.48326 0.48810 0.50088 Eigenvalues --- 0.50404 0.51196 0.52117 0.52667 0.53504 Eigenvalues --- 0.56075 0.56694 0.57515 0.58167 0.61503 Eigenvalues --- 0.64353 0.66126 1.28411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.17449818D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50088 0.49912 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 0.00000 -0.00000 2.53807 R4 2.55199 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05247 -0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 0.00000 -0.00000 -0.00000 2.06517 R21 2.97854 0.00000 -0.00000 0.00001 0.00001 2.97855 R22 2.77334 -0.00000 0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99718 R26 2.54527 -0.00000 -0.00000 0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 0.00000 -0.00000 2.05740 R31 2.52912 0.00000 -0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58414 0.00000 -0.00000 0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 0.00000 -0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 0.00000 -0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 0.00000 0.00000 1.86616 A3 1.79420 -0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 -0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A7 2.27729 0.00000 -0.00000 0.00000 0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 0.00000 0.00000 -0.00000 0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 0.00000 0.00000 -0.00000 0.00000 1.92439 A16 1.89002 0.00000 -0.00000 0.00000 0.00000 1.89003 A17 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 -0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 -0.00000 -0.00000 -0.00000 1.90564 A21 1.97541 -0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00474 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00803 0.00000 0.00000 0.00000 0.00001 2.00804 A24 2.11435 -0.00000 -0.00000 -0.00000 -0.00001 2.11434 A25 2.11270 -0.00000 -0.00000 -0.00000 -0.00001 2.11270 A26 2.02454 -0.00000 -0.00000 -0.00000 -0.00001 2.02454 A27 2.16551 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 0.00000 0.00000 1.95272 A29 2.07617 -0.00000 -0.00000 -0.00000 -0.00001 2.07616 A30 2.09334 0.00000 0.00001 0.00000 0.00001 2.09335 A31 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A32 2.08312 -0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 0.00000 -0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 -0.00000 0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08389 -0.00000 -0.00000 0.00000 -0.00000 2.08389 A37 2.04220 -0.00000 -0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16625 0.00000 0.00000 -0.00000 0.00000 2.16626 A40 2.11885 -0.00000 0.00000 -0.00001 -0.00000 2.11885 A41 2.05894 0.00000 0.00000 -0.00000 -0.00000 2.05894 A42 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11174 A43 2.10810 0.00000 -0.00000 0.00001 0.00000 2.10810 A44 2.19299 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12947 -0.00000 -0.00000 -0.00000 -0.00001 2.12946 A47 1.92663 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 -0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 0.00000 0.00000 0.00000 0.00000 2.07706 A61 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 0.00000 -0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 -0.00000 0.00000 0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 -0.00000 0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13246 -0.00000 -0.00000 -0.00000 -0.00001 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12292 -0.00000 -0.00000 -0.00000 -0.00001 3.12291 D5 -0.84933 0.00000 -0.00000 0.00002 0.00001 -0.84932 D6 1.68033 -0.00000 -0.00000 0.00001 0.00001 1.68034 D7 2.90251 0.00000 -0.00000 0.00001 0.00001 2.90252 D8 -0.00796 -0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 -0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 -0.00000 0.00000 0.00000 -0.00074 D13 3.11800 0.00000 0.00001 -0.00000 0.00000 3.11800 D14 0.00550 0.00000 0.00000 -0.00000 0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D17 3.13526 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11980 -0.00000 -0.00001 0.00001 -0.00000 -3.11980 D19 0.01968 0.00000 -0.00001 0.00001 0.00000 0.01968 D20 -0.84169 0.00000 0.00001 -0.00002 -0.00000 -0.84170 D21 -2.99535 0.00000 0.00001 -0.00002 -0.00000 -2.99536 D22 1.21489 0.00000 0.00001 -0.00002 -0.00000 1.21489 D23 2.27157 0.00000 0.00002 -0.00003 -0.00000 2.27156 D24 0.11791 0.00000 0.00002 -0.00003 -0.00000 0.11791 D25 -1.95503 0.00000 0.00002 -0.00003 -0.00000 -1.95504 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 0.00000 0.00000 -3.13043 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17678 -0.00000 -0.00000 -0.00001 -0.00001 1.17677 D31 -1.31004 -0.00000 -0.00001 -0.00001 -0.00001 -1.31005 D32 -2.61581 0.00000 -0.00000 -0.00000 -0.00000 -2.61581 D33 -2.99541 0.00000 -0.00000 -0.00001 -0.00001 -2.99542 D34 0.80095 -0.00000 -0.00001 -0.00000 -0.00001 0.80094 D35 -0.50482 0.00000 -0.00000 0.00000 -0.00000 -0.50482 D36 -0.89806 -0.00000 -0.00000 -0.00001 -0.00001 -0.89807 D37 2.89831 -0.00000 -0.00001 -0.00000 -0.00001 2.89829 D38 1.59254 0.00000 -0.00000 0.00000 -0.00000 1.59253 D39 -0.03308 0.00000 0.00001 0.00000 0.00001 -0.03307 D40 -2.58386 0.00000 0.00001 0.00001 0.00001 -2.58385 D41 2.44360 0.00000 0.00001 0.00000 0.00001 2.44361 D42 -0.10718 0.00000 0.00001 0.00000 0.00002 -0.10717 D43 0.08075 -0.00000 -0.00001 -0.00000 -0.00001 0.08074 D44 2.67715 -0.00000 -0.00001 -0.00000 -0.00001 2.67715 D45 -2.39858 -0.00000 -0.00001 -0.00001 -0.00002 -2.39860 D46 0.19782 -0.00000 -0.00000 -0.00001 -0.00001 0.19780 D47 -2.87880 -0.00000 -0.00000 0.00001 0.00001 -2.87879 D48 0.27920 -0.00000 -0.00000 0.00001 0.00001 0.27921 D49 -0.25760 -0.00000 -0.00000 0.00001 0.00001 -0.25759 D50 2.90040 -0.00000 -0.00000 0.00001 0.00001 2.90041 D51 2.30481 0.00000 -0.00000 0.00002 0.00002 2.30482 D52 -0.82038 0.00000 -0.00000 0.00002 0.00002 -0.82037 D53 0.02712 -0.00000 0.00001 -0.00002 -0.00001 0.02710 D54 3.06911 -0.00000 0.00000 -0.00002 -0.00001 3.06910 D55 -2.54458 0.00000 0.00001 -0.00002 -0.00001 -2.54459 D56 0.49742 0.00000 0.00000 -0.00001 -0.00001 0.49741 D57 1.18259 0.00000 0.00001 -0.00002 -0.00001 1.18258 D58 -2.05860 0.00000 0.00001 -0.00002 -0.00001 -2.05861 D59 -0.23421 0.00000 0.00000 -0.00001 -0.00001 -0.23422 D60 -2.57215 0.00000 0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 0.00000 -0.00000 0.00000 2.28111 D62 -0.05683 0.00000 0.00000 0.00000 0.00000 -0.05682 D63 3.12939 0.00000 0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 0.00000 -0.00000 -0.00000 -0.20669 D65 -0.02878 0.00000 -0.00000 0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 -0.00000 -0.00000 -0.00000 2.91833 D67 -2.84725 0.00000 0.00000 -0.00001 -0.00000 -2.84725 D68 0.46481 0.00000 0.00000 -0.00001 -0.00001 0.46481 D69 0.48524 0.00000 0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 0.00000 0.00000 -0.00001 -0.00000 -2.48589 D71 -0.25182 -0.00000 -0.00000 0.00000 0.00000 -0.25182 D72 2.70799 -0.00000 -0.00000 0.00001 0.00000 2.70799 D73 2.79025 -0.00000 -0.00001 0.00001 0.00000 2.79026 D74 -0.24871 0.00000 -0.00000 0.00001 0.00000 -0.24871 D75 -0.05485 0.00000 0.00004 0.00003 0.00007 -0.05479 D76 3.07008 0.00000 0.00003 0.00003 0.00006 3.07014 D77 1.28096 0.00000 0.00004 0.00003 0.00007 1.28102 D78 -1.87729 0.00000 0.00003 0.00003 0.00006 -1.87723 D79 -2.67229 0.00000 0.00004 0.00003 0.00006 -2.67223 D80 0.45264 0.00000 0.00003 0.00003 0.00006 0.45270 D81 0.00752 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 -0.00000 -0.00000 -0.00001 3.13898 D83 -3.12192 0.00000 0.00000 0.00000 0.00001 -3.12191 D84 0.00955 0.00000 0.00000 0.00000 0.00001 0.00956 D85 -2.95259 0.00000 0.00003 0.00003 0.00006 -2.95253 D86 0.18957 0.00000 0.00003 0.00003 0.00006 0.18963 D87 0.19954 0.00000 0.00003 0.00003 0.00006 0.19960 D88 -2.94148 0.00000 0.00003 0.00003 0.00006 -2.94142 D89 -3.13207 -0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 -0.00000 0.00000 0.00000 0.00001 0.02179 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00001 -3.12037 D93 3.13406 0.00000 -0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12472 -0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 0.00000 -0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 0.00000 -0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000405 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-6.840532D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721788 5.243770 7.310619 2 9 0 -1.084157 8.017448 3.886551 3 9 0 3.938001 9.708420 4.055905 4 8 0 3.114097 5.633792 4.849464 5 1 0 3.284150 5.418547 3.910725 6 7 0 5.212996 7.482213 0.928342 7 7 0 4.354787 6.046512 2.436341 8 7 0 4.959646 7.083861 3.063291 9 7 0 2.065431 7.505616 8.473210 10 7 0 -0.534353 9.408714 15.377013 11 6 0 4.530786 6.334501 1.159237 12 6 0 5.460261 7.926995 2.149619 13 6 0 4.959981 7.156843 4.514399 14 6 0 3.561067 6.918541 5.052955 15 6 0 2.448746 8.030810 4.953223 16 6 0 1.090574 7.559636 4.613998 17 6 0 0.150200 8.435700 4.211071 18 6 0 0.392199 9.854512 4.357259 19 6 0 1.681706 10.263489 4.334100 20 6 0 2.691164 9.395240 4.469490 21 6 0 3.116201 7.540176 6.305739 22 6 0 2.334978 6.873595 7.367698 23 6 0 1.062581 5.467384 8.877201 24 6 0 1.343713 6.721204 9.345028 25 6 0 0.941887 7.282063 10.649766 26 6 0 0.408197 6.470598 11.658896 27 6 0 0.024751 7.012432 12.875028 28 6 0 0.177398 8.385439 13.100771 29 6 0 0.716102 9.205949 12.103688 30 6 0 1.093946 8.652882 10.890250 31 6 0 -0.216156 8.951367 14.359654 32 1 0 4.154096 5.693262 0.375766 33 1 0 5.983862 8.833324 2.413901 34 1 0 0.855416 6.507571 4.707203 35 1 0 -0.445370 10.491035 4.637701 36 1 0 3.761030 8.313035 6.711188 37 1 0 0.503634 4.675719 9.354116 38 1 0 0.298352 5.402905 11.505224 39 1 0 -0.386184 6.376946 13.651035 40 1 0 0.834966 10.268815 12.280743 41 1 0 1.511515 9.282078 10.113517 42 1 0 5.357487 8.124350 4.806941 43 1 0 5.603530 6.368708 4.913134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224064 0.000000 3 F 5.952971 5.301900 0.000000 4 O 2.854457 4.922840 4.232157 0.000000 5 H 3.745771 5.083008 4.341844 0.977998 0.000000 6 N 7.611348 6.977938 4.045153 4.816351 4.107770 7 N 5.597826 5.964043 4.025701 2.744597 1.927281 8 N 5.648845 6.170648 2.986193 2.949435 2.509722 9 N 2.566253 5.587425 5.279342 4.211289 5.163080 10 N 9.354339 11.587434 12.176176 11.763950 12.727064 11 C 6.849793 6.465148 4.486135 4.014446 3.156543 12 C 6.914607 6.771597 3.020707 4.248815 3.758891 13 C 4.686639 6.137299 2.786612 2.416452 2.488876 14 C 3.359293 4.913878 2.986573 1.375416 1.905611 15 C 3.722012 3.690443 2.416080 2.489809 2.934044 16 C 3.610183 2.338424 3.610621 2.803384 3.144937 17 C 4.718633 1.343088 3.998916 4.128307 4.360626 18 C 5.634632 2.403331 3.561582 5.046332 5.314184 19 C 5.835996 3.590961 2.340163 4.873545 5.120599 20 C 5.123124 4.060933 1.350459 3.804174 4.059302 21 C 2.868389 4.870653 3.230850 2.398967 3.203999 22 C 1.742294 5.011713 4.644771 2.913012 3.868947 23 C 1.714274 6.001490 7.035576 4.523170 5.440922 24 C 2.542552 6.113081 6.605196 4.952455 5.915560 25 C 3.989083 7.098360 7.638253 6.409274 7.373843 26 C 4.705119 8.064069 8.986017 7.374992 8.331391 27 C 6.080357 9.112214 10.017925 8.709442 9.670722 28 C 6.766172 9.307459 9.884433 9.180404 10.144520 29 C 6.299506 8.495576 8.683314 8.434124 9.384238 30 C 4.982970 7.362045 7.477372 7.048901 7.998230 31 C 8.196999 10.550427 11.135412 10.608515 11.572081 32 H 7.362767 6.720621 5.450836 4.593377 3.650782 33 H 7.418087 7.265759 2.765414 4.940093 4.603220 34 H 3.020854 2.591359 4.491320 2.425977 2.778326 35 H 6.274938 2.662877 4.490537 6.025567 6.337819 36 H 3.733392 5.616207 3.004821 3.326091 4.055622 37 H 2.445907 6.601704 8.074280 5.293799 6.157399 38 H 4.432404 8.172596 9.342209 7.230551 8.160370 39 H 6.777058 9.925903 11.039195 9.501152 10.452919 40 H 7.123178 8.900233 8.808566 9.049961 9.979018 41 H 4.920202 6.863811 6.539439 6.602159 7.519556 42 H 5.271096 6.507944 2.255720 3.352236 3.524670 43 H 4.699078 6.964005 3.829165 2.596426 2.699473 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175130 6.619208 6.149925 0.000000 10 N 15.668680 14.236189 13.682716 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806644 15.402973 12 C 1.323061 2.200114 1.340256 7.189591 14.597768 13 C 3.609666 2.432574 1.452942 4.916528 12.379621 14 C 4.478731 2.870033 2.437645 3.778853 11.382426 15 C 4.913421 3.728958 3.282251 3.579534 10.929451 16 C 5.530319 4.205570 4.195327 3.980801 11.040922 17 C 6.108793 5.151353 5.125976 4.764347 11.229143 18 C 6.373803 5.821760 5.496583 5.025741 11.067620 19 C 5.639566 5.341325 4.740240 4.988521 11.295463 20 C 4.749636 4.256209 3.530705 4.471241 11.374454 21 C 5.772028 4.328668 3.757656 2.408992 9.955199 22 C 7.079457 5.392770 5.045890 1.301639 8.877445 23 C 9.190747 7.256630 7.183429 2.307229 7.767358 24 C 9.294681 7.566487 7.257183 1.377042 6.865471 25 C 10.620194 8.979689 8.586982 2.459618 5.389694 26 C 11.800604 10.040465 9.745574 3.737149 4.831700 27 C 13.033107 11.342327 10.983099 4.876844 3.509231 28 C 13.203829 11.689791 11.194418 5.074749 2.595180 29 C 12.168882 10.801836 10.209785 4.229917 3.509901 30 C 10.843277 9.428405 8.869428 2.846416 4.832565 31 C 14.561396 13.095690 12.565203 6.476578 1.159929 32 H 2.151036 2.100246 3.131368 8.556620 16.150032 33 H 2.150959 3.228113 2.128696 7.337038 14.521035 34 H 5.849635 4.197021 4.458616 4.079588 11.144188 35 H 7.404693 6.902267 6.580410 5.470647 10.794080 36 H 6.019949 4.874833 4.031712 2.575209 9.733825 37 H 10.052272 8.035300 8.076488 3.350153 7.730069 38 H 11.846843 9.955577 9.788744 4.091096 5.632997 39 H 13.944151 12.180121 11.881833 5.839023 3.491787 40 H 12.482361 11.275160 10.588595 4.862780 3.493093 41 H 10.065184 8.802960 8.150303 2.480574 5.648540 42 H 3.934050 3.307955 2.069108 4.966084 12.169215 43 H 4.155837 2.792431 2.085174 5.146342 12.506319 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481029 2.536848 0.000000 14 C 4.054935 3.612931 1.517824 0.000000 15 C 4.648299 4.115847 2.694938 1.576181 0.000000 16 C 5.027066 5.030137 3.891590 2.589792 1.477061 17 C 5.737443 5.718838 4.986128 3.826820 2.449089 18 C 6.304421 5.854420 5.307235 4.375573 2.812551 19 C 5.799480 4.950620 4.520050 3.903515 2.440599 20 C 4.869303 3.899415 3.187471 2.689089 1.467799 21 C 5.471854 4.787230 2.599109 1.467585 1.586038 22 C 6.607358 6.172956 3.887440 2.619800 2.679884 23 C 8.505722 8.405333 6.089174 4.793031 4.887760 24 C 8.792846 8.376980 6.049971 4.835028 4.714246 25 C 10.190594 9.648012 7.335086 6.190036 5.939852 26 C 11.280829 10.866038 8.499030 7.333465 7.180818 27 C 12.570748 12.058838 9.709658 8.584822 8.346726 28 C 12.874726 12.167437 9.904965 8.852590 8.465655 29 C 11.940605 11.100732 8.933457 7.939705 7.450648 30 C 10.577305 9.797461 7.604988 6.570285 6.121335 31 C 14.269985 13.503925 11.266844 10.247656 9.819881 32 H 1.080236 3.137226 4.463160 4.871251 5.415299 33 H 3.151148 1.079553 2.875937 4.062134 4.425973 34 H 5.111395 5.455327 4.160069 2.758439 2.217990 35 H 7.357895 6.902270 6.352154 5.383929 3.811584 36 H 5.944013 4.883065 2.756837 2.175854 2.211828 37 H 9.280385 9.329722 7.031206 5.733945 5.865829 38 H 11.216988 10.979238 8.583631 7.387438 7.379620 39 H 13.424732 12.994850 10.614511 9.476344 9.296452 40 H 12.362274 11.380560 9.328249 8.420029 7.829783 41 H 9.898653 8.991802 6.910765 5.949476 5.391911 42 H 4.146413 2.666621 1.086123 2.177527 2.913920 43 H 3.904317 3.175815 1.092841 2.119792 3.566070 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446707 0.000000 19 C 2.781835 2.387773 1.353006 0.000000 20 C 2.439716 2.728368 2.347076 1.338355 0.000000 21 C 2.639229 3.739888 4.070983 3.655348 2.644566 22 C 3.098718 4.144601 4.660793 4.595744 3.858130 23 C 4.749020 5.605007 6.334522 6.635187 6.124397 24 C 4.811412 5.542697 5.966643 6.145846 5.721622 25 C 6.043976 6.588964 6.820212 7.023095 6.761752 26 C 7.161161 7.707029 8.047672 8.346286 8.090305 27 C 8.347455 8.780978 8.986925 9.287751 9.134582 28 C 8.575614 8.889884 8.868671 9.090904 9.046421 29 C 7.677632 7.950279 7.780277 7.900461 7.887819 30 C 6.370756 6.749019 6.679546 6.776623 6.657955 31 C 9.930874 10.168278 10.061494 10.287627 10.318182 32 H 5.552579 6.185605 6.878964 6.532082 5.709937 33 H 5.514252 6.117151 6.007176 4.923524 3.922124 34 H 1.082048 2.112146 3.396917 3.863792 3.430030 35 H 3.309500 2.182000 1.088730 2.160649 3.326696 36 H 3.478096 4.393601 4.389322 3.711928 2.709426 37 H 5.579443 6.380696 7.197283 7.603393 7.135736 38 H 7.264165 7.900915 8.421342 8.772911 8.435984 39 H 9.232963 9.676730 9.953573 10.304691 10.143024 40 H 8.135353 8.303543 7.946653 7.991629 8.076155 41 H 5.778295 6.116241 5.891948 5.864622 5.767097 42 H 4.308443 5.250509 5.277287 4.279120 2.972930 43 H 4.677025 5.874023 6.294266 5.557455 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612437 2.217129 1.367465 0.000000 25 C 4.864651 3.588805 2.539609 1.475930 0.000000 26 C 6.093733 4.721152 3.028612 2.508382 1.400587 27 C 7.279501 5.973869 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209332 4.270313 2.794514 29 C 6.492418 5.521797 4.950468 3.765377 2.422025 30 C 5.132774 4.136955 3.768388 2.486258 1.400036 31 C 8.829587 7.727411 6.620468 5.705549 4.229765 32 H 6.297055 7.320484 9.048915 9.455293 10.881068 33 H 5.004210 6.457166 8.793338 8.604217 9.780460 34 H 2.955120 3.066155 4.302764 4.668349 5.993443 35 H 4.916778 5.316869 6.744208 6.290578 6.954632 36 H 1.085129 2.129934 4.480063 3.913369 4.952056 37 H 4.931858 3.482863 1.080094 2.211295 2.943434 38 H 6.288310 4.840444 2.737647 2.738090 2.162679 39 H 8.220291 6.865254 5.071067 4.653252 3.404501 40 H 6.953429 6.157563 5.889792 4.632796 3.404733 41 H 4.484240 3.744116 4.035085 2.678957 2.147580 42 H 2.758808 4.154206 6.486347 6.218797 7.371945 43 H 3.081962 4.118643 6.094786 6.157270 7.448092 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914069 13.229635 13.601018 12.716247 11.343643 33 H 11.051717 12.176281 12.170654 11.035403 9.787356 34 H 6.966161 8.225463 8.627750 7.874557 6.548994 35 H 8.135703 8.954063 8.743279 7.664296 6.696467 36 H 6.254268 7.324224 7.326283 6.256831 4.969244 37 H 2.922792 4.252808 5.282601 5.303610 4.304185 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612762 9.734909 9.782081 8.715207 7.447401 43 H 8.515114 9.743146 10.027338 9.145543 7.828136 31 32 33 34 35 31 C 0.000000 32 H 15.008780 0.000000 33 H 13.459390 4.166777 0.000000 34 H 10.014500 5.505064 6.080240 0.000000 35 H 9.845785 7.895430 7.002023 4.191046 0.000000 36 H 8.644333 6.866971 4.866042 3.964624 5.170767 37 H 6.622286 9.745359 9.771650 5.007317 7.547389 38 H 4.583020 11.782016 11.258106 6.909681 8.579339 39 H 2.675573 14.046862 13.148553 9.030546 9.908048 40 H 2.676266 13.178801 11.221691 8.456115 7.752724 41 H 4.596074 10.709184 8.915568 6.112003 5.939321 42 H 11.090707 5.195542 2.573253 4.784618 6.269210 43 H 11.391910 4.810904 3.530602 4.754605 7.325205 36 37 38 39 40 36 H 0.000000 37 H 5.552095 0.000000 38 H 6.591037 2.279957 0.000000 39 H 8.313200 4.706322 2.453946 0.000000 40 H 6.588389 6.321207 4.956457 4.302970 0.000000 41 H 4.192278 4.776093 4.296114 4.955309 2.475528 42 H 2.492075 7.491979 8.824291 10.689302 8.994979 43 H 3.226176 6.971188 8.516650 10.593755 9.603734 41 42 43 41 H 0.000000 42 H 6.655192 0.000000 43 H 7.230235 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257178 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7253446884 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6912010145 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000005 0.000022 -0.000012 Rot= 1.000000 -0.000000 0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2280. 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 3.55D-15 for 2280. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3228 3102. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.97D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001316 -0.000000339 -0.000000145 2 9 -0.000000181 -0.000001716 -0.000000000 3 9 -0.000001086 0.000001193 -0.000000029 4 8 0.000001234 0.000000801 -0.000000072 5 1 0.000001296 0.000000768 -0.000000082 6 7 0.000000169 0.000001955 0.000000114 7 7 0.000000925 0.000001571 -0.000000187 8 7 0.000000241 0.000001898 0.000000107 9 7 0.000000053 -0.000000160 -0.000000029 10 7 -0.000001113 -0.000001974 -0.000000004 11 6 0.000000654 0.000001487 -0.000000122 12 6 0.000000031 0.000002115 0.000000105 13 6 0.000000305 0.000001810 0.000000054 14 6 0.000000152 0.000000464 -0.000000089 15 6 -0.000000091 0.000000319 0.000000324 16 6 0.000000018 -0.000000508 -0.000000038 17 6 -0.000000521 -0.000001182 -0.000000078 18 6 -0.000001232 -0.000000655 0.000000108 19 6 -0.000001691 -0.000000430 0.000000077 20 6 -0.000001036 0.000000591 0.000000144 21 6 0.000000127 0.000000714 -0.000000186 22 6 0.000000293 0.000000135 0.000000067 23 6 0.000001270 -0.000000696 -0.000000101 24 6 0.000000407 -0.000000566 -0.000000042 25 6 0.000000138 -0.000000882 -0.000000042 26 6 0.000000601 -0.000001189 -0.000000101 27 6 0.000000261 -0.000001544 -0.000000095 28 6 -0.000000514 -0.000001430 -0.000000024 29 6 -0.000000958 -0.000001066 0.000000040 30 6 -0.000000646 -0.000000845 0.000000019 31 6 -0.000000920 -0.000001615 0.000000200 32 1 0.000001163 0.000001422 -0.000000089 33 1 -0.000000660 0.000002402 0.000000113 34 1 0.000000638 -0.000000682 -0.000000078 35 1 -0.000001623 -0.000001443 0.000000153 36 1 -0.000000361 0.000000916 0.000000134 37 1 0.000001664 -0.000001062 -0.000000142 38 1 0.000001166 -0.000001278 -0.000000130 39 1 0.000000583 -0.000001767 -0.000000073 40 1 -0.000001558 -0.000001002 0.000000139 41 1 -0.000000974 -0.000000527 0.000000073 42 1 -0.000000290 0.000001927 0.000000060 43 1 0.000000752 0.000002066 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002402 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 0.000000240 RMS 0.000000070 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 64 DE= -2.27D-12 DEPred=-6.84D-11 R= 3.32D-02 Trust test= 3.32D-02 RLast= 2.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00118 0.00187 0.00277 0.00998 0.01095 Eigenvalues --- 0.01190 0.01459 0.01504 0.01598 0.01801 Eigenvalues --- 0.01885 0.01892 0.01987 0.02021 0.02096 Eigenvalues --- 0.02101 0.02151 0.02156 0.02175 0.02188 Eigenvalues --- 0.02201 0.02212 0.02226 0.02271 0.02365 Eigenvalues --- 0.02465 0.02506 0.02534 0.02570 0.02684 Eigenvalues --- 0.02874 0.03281 0.04898 0.05170 0.05369 Eigenvalues --- 0.05678 0.06180 0.06527 0.06827 0.07021 Eigenvalues --- 0.07811 0.08366 0.09151 0.10174 0.12202 Eigenvalues --- 0.13033 0.15379 0.15834 0.15960 0.15987 Eigenvalues --- 0.16001 0.16006 0.16008 0.16046 0.16203 Eigenvalues --- 0.16679 0.17724 0.18446 0.20594 0.21010 Eigenvalues --- 0.22019 0.22519 0.22752 0.23005 0.23835 Eigenvalues --- 0.23908 0.24337 0.24600 0.24682 0.24977 Eigenvalues --- 0.25005 0.25284 0.25615 0.26005 0.27944 Eigenvalues --- 0.29177 0.30287 0.30544 0.31462 0.32646 Eigenvalues --- 0.32712 0.33333 0.34406 0.34901 0.35042 Eigenvalues --- 0.35132 0.35199 0.35281 0.35373 0.35411 Eigenvalues --- 0.35445 0.35520 0.35574 0.35742 0.35828 Eigenvalues --- 0.35996 0.36220 0.36404 0.40332 0.41440 Eigenvalues --- 0.42153 0.42565 0.44087 0.45829 0.46569 Eigenvalues --- 0.46697 0.47883 0.48399 0.48992 0.50077 Eigenvalues --- 0.50618 0.51176 0.52077 0.52846 0.53400 Eigenvalues --- 0.55854 0.56607 0.57501 0.58395 0.61898 Eigenvalues --- 0.64376 0.66189 1.28513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-8.15635173D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63314 0.36686 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 -0.00000 0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 -0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 0.00000 0.00000 -0.00000 0.00000 2.50022 R9 2.55987 0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 -0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 -0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 -0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 -0.00000 -0.00001 -0.00001 2.97854 R22 2.77333 -0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 0.00000 -0.00000 -0.00000 2.99718 R26 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 -0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 0.00000 -0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 0.00000 -0.00000 0.00000 2.78910 R37 2.64673 -0.00000 0.00000 -0.00000 0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 0.00000 0.00000 2.64568 R39 2.61820 0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 -0.00000 0.00000 -0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 -0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 -0.00000 0.00000 -0.00000 0.00000 1.55417 A2 1.86616 0.00000 -0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09532 0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 -0.00000 -0.00000 2.27728 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 -0.00000 0.00000 0.00000 2.15890 A11 2.12389 0.00000 0.00000 -0.00000 0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 0.00000 -0.00000 1.92621 A13 2.21286 0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 0.00000 -0.00000 0.00000 0.00000 1.92439 A16 1.89003 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 0.00000 -0.00000 0.00000 1.90564 A21 1.97542 -0.00000 -0.00000 0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 -0.00000 0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11270 -0.00000 0.00000 -0.00000 -0.00000 2.11270 A26 2.02454 -0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 -0.00000 0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 0.00000 -0.00000 0.00000 0.00000 2.09335 A31 2.09809 0.00000 -0.00000 0.00000 0.00000 2.09809 A32 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 -0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 0.00000 -0.00000 0.00000 2.07551 A36 2.08389 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 -0.00001 -0.00001 2.04220 A38 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 -0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00001 0.00001 2.11886 A41 2.05894 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11174 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 -0.00001 -0.00001 2.10810 A44 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 -0.00000 0.00000 0.00000 2.02696 A46 2.12946 -0.00000 0.00000 -0.00000 0.00000 2.12946 A47 1.92664 0.00000 -0.00000 0.00000 0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 0.00000 -0.00000 0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 -0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 0.00000 -0.00000 2.09550 A52 1.93177 0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 -0.00000 -0.00000 0.00000 -0.00000 2.10238 A54 2.24898 -0.00000 0.00000 -0.00000 0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 -0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07706 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 0.00000 -0.00000 0.00000 2.10250 A63 2.07312 -0.00000 -0.00000 0.00000 -0.00000 2.07312 A64 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 0.00000 -0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 -0.00000 0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 -0.00000 0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 0.00000 0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 -0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 -0.00000 0.00000 3.12291 D5 -0.84932 -0.00000 -0.00001 -0.00002 -0.00002 -0.84934 D6 1.68034 0.00000 -0.00000 -0.00001 -0.00002 1.68032 D7 2.90252 0.00000 -0.00000 -0.00001 -0.00002 2.90250 D8 -0.00796 -0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 0.00000 -0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 -0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11800 0.00000 -0.00000 0.00001 0.00001 3.11801 D14 0.00550 0.00000 -0.00000 0.00000 0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 -0.00000 0.00000 0.00000 3.13527 D18 -3.11980 -0.00000 0.00000 -0.00001 -0.00001 -3.11981 D19 0.01968 -0.00000 -0.00000 -0.00001 -0.00001 0.01966 D20 -0.84170 0.00000 0.00000 0.00003 0.00003 -0.84166 D21 -2.99536 0.00000 0.00000 0.00003 0.00003 -2.99532 D22 1.21489 0.00000 0.00000 0.00003 0.00004 1.21492 D23 2.27156 0.00000 0.00000 0.00005 0.00005 2.27161 D24 0.11791 0.00000 0.00000 0.00005 0.00005 0.11796 D25 -1.95504 0.00000 0.00000 0.00005 0.00005 -1.95499 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13043 -0.00000 -0.00000 0.00000 -0.00000 -3.13043 D28 -0.00254 0.00000 -0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 -0.00000 -0.00000 -0.00000 -3.13483 D30 1.17677 0.00000 0.00000 0.00000 0.00000 1.17678 D31 -1.31005 -0.00000 0.00000 -0.00001 -0.00000 -1.31005 D32 -2.61581 -0.00000 0.00000 -0.00000 -0.00000 -2.61581 D33 -2.99542 0.00000 0.00000 -0.00000 0.00000 -2.99542 D34 0.80094 0.00000 0.00000 -0.00001 -0.00000 0.80094 D35 -0.50482 0.00000 0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89807 0.00000 0.00000 -0.00000 0.00000 -0.89806 D37 2.89829 0.00000 0.00000 -0.00001 -0.00000 2.89829 D38 1.59253 0.00000 0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 0.00000 -0.00000 0.00000 0.00000 -0.03307 D40 -2.58385 0.00000 -0.00001 0.00001 0.00000 -2.58385 D41 2.44361 0.00000 -0.00000 0.00001 0.00001 2.44361 D42 -0.10717 0.00000 -0.00001 0.00001 0.00001 -0.10716 D43 0.08074 -0.00000 0.00000 -0.00000 -0.00000 0.08074 D44 2.67715 -0.00000 0.00000 -0.00001 -0.00000 2.67714 D45 -2.39860 -0.00000 0.00001 0.00000 0.00001 -2.39859 D46 0.19780 0.00000 0.00000 -0.00000 0.00000 0.19781 D47 -2.87879 -0.00000 -0.00000 -0.00001 -0.00002 -2.87880 D48 0.27921 -0.00000 -0.00000 -0.00001 -0.00001 0.27920 D49 -0.25759 -0.00000 -0.00000 -0.00001 -0.00002 -0.25760 D50 2.90041 -0.00000 -0.00000 -0.00001 -0.00001 2.90039 D51 2.30482 0.00000 -0.00001 -0.00002 -0.00002 2.30480 D52 -0.82037 0.00000 -0.00001 -0.00001 -0.00002 -0.82039 D53 0.02710 -0.00000 0.00001 0.00002 0.00003 0.02713 D54 3.06910 -0.00000 0.00000 0.00001 0.00002 3.06912 D55 -2.54459 0.00000 0.00000 0.00002 0.00003 -2.54456 D56 0.49741 0.00000 0.00000 0.00001 0.00002 0.49743 D57 1.18258 0.00000 0.00000 0.00003 0.00003 1.18261 D58 -2.05861 0.00000 0.00000 0.00002 0.00002 -2.05859 D59 -0.23422 -0.00000 0.00000 0.00001 0.00001 -0.23421 D60 -2.57215 -0.00000 0.00000 0.00000 0.00000 -2.57215 D61 2.28111 -0.00000 -0.00000 0.00000 0.00000 2.28111 D62 -0.05682 -0.00000 -0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12940 D64 -0.20669 -0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 -0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00000 0.00000 2.91833 D67 -2.84725 -0.00000 0.00000 0.00001 0.00001 -2.84724 D68 0.46481 0.00000 0.00000 0.00001 0.00001 0.46482 D69 0.48524 0.00000 0.00000 0.00001 0.00001 0.48524 D70 -2.48589 0.00000 0.00000 0.00001 0.00001 -2.48588 D71 -0.25182 -0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70799 -0.00000 -0.00000 -0.00001 -0.00001 2.70798 D73 2.79026 -0.00000 -0.00000 -0.00002 -0.00002 2.79024 D74 -0.24871 0.00000 -0.00000 -0.00001 -0.00001 -0.24872 D75 -0.05479 -0.00000 -0.00002 0.00001 -0.00001 -0.05480 D76 3.07014 0.00000 -0.00002 0.00001 -0.00001 3.07012 D77 1.28102 -0.00000 -0.00002 0.00001 -0.00002 1.28101 D78 -1.87723 -0.00000 -0.00002 0.00001 -0.00002 -1.87725 D79 -2.67223 -0.00000 -0.00002 0.00001 -0.00001 -2.67224 D80 0.45270 -0.00000 -0.00002 0.00001 -0.00001 0.45269 D81 0.00751 0.00000 0.00000 -0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13899 D83 -3.12191 -0.00000 -0.00000 0.00000 -0.00000 -3.12192 D84 0.00956 -0.00000 -0.00000 0.00000 -0.00000 0.00956 D85 -2.95253 -0.00000 -0.00002 -0.00000 -0.00003 -2.95256 D86 0.18963 -0.00000 -0.00002 -0.00000 -0.00003 0.18960 D87 0.19960 -0.00000 -0.00002 -0.00000 -0.00003 0.19957 D88 -2.94142 -0.00000 -0.00002 -0.00000 -0.00003 -2.94145 D89 -3.13207 0.00000 -0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 -0.00000 0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 -0.00000 0.00000 -0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 -0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 -0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 0.00000 -0.00000 0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 -0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.887761D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721774 5.243779 7.310612 2 9 0 -1.084177 8.017421 3.886553 3 9 0 3.937966 9.708416 4.055850 4 8 0 3.114102 5.633794 4.849468 5 1 0 3.284145 5.418554 3.910726 6 7 0 5.213060 7.482199 0.928350 7 7 0 4.354774 6.046536 2.436343 8 7 0 4.959654 7.083871 3.063297 9 7 0 2.065421 7.505623 8.473207 10 7 0 -0.534323 9.408708 15.377029 11 6 0 4.530807 6.334511 1.159239 12 6 0 5.460316 7.926981 2.149630 13 6 0 4.959976 7.156858 4.514405 14 6 0 3.561060 6.918549 5.052952 15 6 0 2.448732 8.030805 4.953210 16 6 0 1.090562 7.559621 4.613985 17 6 0 0.150179 8.435680 4.211068 18 6 0 0.392169 9.854494 4.357265 19 6 0 1.681673 10.263474 4.334092 20 6 0 2.691140 9.395235 4.469467 21 6 0 3.116184 7.540188 6.305732 22 6 0 2.334964 6.873604 7.367692 23 6 0 1.062572 5.467391 8.877197 24 6 0 1.343705 6.721210 9.345025 25 6 0 0.941886 7.282066 10.649767 26 6 0 0.408171 6.470605 11.658887 27 6 0 0.024733 7.012436 12.875022 28 6 0 0.177413 8.385437 13.100779 29 6 0 0.716141 9.205944 12.103706 30 6 0 1.093977 8.652880 10.890265 31 6 0 -0.216133 8.951363 14.359666 32 1 0 4.154111 5.693279 0.375766 33 1 0 5.983942 8.833295 2.413915 34 1 0 0.855414 6.507553 4.707185 35 1 0 -0.445399 10.491010 4.637726 36 1 0 3.761005 8.313054 6.711181 37 1 0 0.503629 4.675723 9.354113 38 1 0 0.298299 5.402916 11.505203 39 1 0 -0.386222 6.376953 13.651021 40 1 0 0.835031 10.268806 12.280772 41 1 0 1.511565 9.282073 10.113539 42 1 0 5.357473 8.124370 4.806945 43 1 0 5.603527 6.368730 4.913150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224044 0.000000 3 F 5.952980 5.301891 0.000000 4 O 2.854456 4.922848 4.232154 0.000000 5 H 3.745768 5.083004 4.341827 0.977998 0.000000 6 N 7.611364 6.978009 4.045140 4.816367 4.107786 7 N 5.597822 5.964032 4.025655 2.744594 1.927282 8 N 5.648848 6.170669 2.986176 2.949439 2.509730 9 N 2.566253 5.587423 5.279372 4.211289 5.163078 10 N 9.354340 11.587452 12.176218 11.763950 12.727062 11 C 6.849800 6.465174 4.486095 4.014455 3.156552 12 C 6.914623 6.771666 3.020717 4.248829 3.758907 13 C 4.686640 6.137308 2.786616 2.416452 2.488883 14 C 3.359294 4.913881 2.986575 1.375417 1.905609 15 C 3.722005 3.690445 2.416083 2.489807 2.934032 16 C 3.610173 2.338424 3.610616 2.803387 3.144925 17 C 4.718614 1.343088 3.998910 4.128312 4.360619 18 C 5.634607 2.403332 3.561582 5.046334 5.314178 19 C 5.835976 3.590957 2.340164 4.873541 5.120586 20 C 5.123120 4.060934 1.350458 3.804173 4.059290 21 C 2.868389 4.870648 3.230869 2.398968 3.203997 22 C 1.742294 5.011703 4.644791 2.913012 3.868944 23 C 1.714274 6.001476 7.035594 4.523170 5.440919 24 C 2.542552 6.113076 6.605223 4.952455 5.915558 25 C 3.989084 7.098362 7.638286 6.409273 7.373840 26 C 4.705119 8.064051 8.986048 7.374992 8.331389 27 C 6.080357 9.112203 10.017959 8.709441 9.670720 28 C 6.766173 9.307471 9.884472 9.180404 10.144519 29 C 6.299507 8.495607 8.683354 8.434124 9.384236 30 C 4.982971 7.362074 7.477410 7.048901 7.998228 31 C 8.197001 10.550443 11.135452 10.608515 11.572080 32 H 7.362772 6.720634 5.450786 4.593383 3.650789 33 H 7.418109 7.265853 2.765466 4.940111 4.603238 34 H 3.020851 2.591360 4.491313 2.425979 2.778310 35 H 6.274902 2.662883 4.490537 6.025565 6.337811 36 H 3.733393 5.616200 3.004852 3.326092 4.055622 37 H 2.445907 6.601688 8.074296 5.293798 6.157396 38 H 4.432403 8.172558 9.342236 7.230551 8.160368 39 H 6.777058 9.925881 11.039228 9.501152 10.452917 40 H 7.123180 8.900281 8.808609 9.049960 9.979017 41 H 4.920203 6.863860 6.539480 6.602159 7.519555 42 H 5.271097 6.507950 2.255736 3.352236 3.524676 43 H 4.699079 6.964012 3.829172 2.596425 2.699485 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175148 6.619199 6.149925 0.000000 10 N 15.668700 14.236180 13.682713 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402979 12 C 1.323061 2.200114 1.340256 7.189609 14.597784 13 C 3.609666 2.432576 1.452942 4.916523 12.379610 14 C 4.478743 2.870023 2.437647 3.778854 11.382426 15 C 4.913448 3.728933 3.282252 3.579542 10.929466 16 C 5.530361 4.205548 4.195336 3.980811 11.040945 17 C 6.108856 5.151337 5.125994 4.764345 11.229158 18 C 6.373870 5.821745 5.496601 5.025728 11.067624 19 C 5.639615 5.341300 4.740248 4.988514 11.295473 20 C 4.749662 4.256178 3.530704 4.471251 11.374476 21 C 5.772044 4.328658 3.757658 2.408992 9.955198 22 C 7.079474 5.392762 5.045892 1.301639 8.877445 23 C 9.190765 7.256625 7.183431 2.307229 7.767359 24 C 9.294699 7.566480 7.257184 1.377042 6.865472 25 C 10.620213 8.979681 8.586982 2.459618 5.389694 26 C 11.800623 10.040460 9.745576 3.737151 4.831700 27 C 13.033126 11.342321 10.983100 4.876845 3.509231 28 C 13.203848 11.689783 11.194416 5.074749 2.595180 29 C 12.168901 10.801825 10.209779 4.229914 3.509902 30 C 10.843296 9.428394 8.869423 2.846414 4.832565 31 C 14.561416 13.095681 12.565200 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556621 16.150038 33 H 2.150959 3.228113 2.128696 7.337066 14.521060 34 H 5.849667 4.196997 4.458620 4.079605 11.144219 35 H 7.404767 6.902253 6.580427 5.470618 10.794068 36 H 6.019960 4.874824 4.031713 2.575205 9.733818 37 H 10.052289 8.035296 8.076490 3.350153 7.730071 38 H 11.846861 9.955575 9.788750 4.091100 5.632997 39 H 13.944170 12.180116 11.881835 5.839025 3.491787 40 H 12.482380 11.275147 10.588587 4.862776 3.493093 41 H 10.065203 8.802947 8.150296 2.480569 5.648541 42 H 3.934048 3.307954 2.069108 4.966078 12.169201 43 H 4.155828 2.792448 2.085175 5.146331 12.506295 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054936 3.612947 1.517824 0.000000 15 C 4.648297 4.115881 2.694935 1.576177 0.000000 16 C 5.027072 5.030184 3.891594 2.589792 1.477063 17 C 5.737462 5.718903 4.986135 3.826821 2.449091 18 C 6.304440 5.854491 5.307239 4.375571 2.812551 19 C 5.799483 4.950678 4.520049 3.903508 2.440594 20 C 4.869293 3.899454 3.187470 2.689086 1.467801 21 C 5.471856 4.787249 2.599109 1.467586 1.586037 22 C 6.607362 6.172974 3.887437 2.619801 2.679884 23 C 8.505729 8.405349 6.089172 4.793032 4.887760 24 C 8.792852 8.376997 6.049967 4.835028 4.714251 25 C 10.190600 9.648028 7.335079 6.190037 5.939861 26 C 11.280836 10.866056 8.499029 7.333467 7.180823 27 C 12.570753 12.058855 9.709655 8.584824 8.346733 28 C 12.874732 12.167453 9.904955 8.852591 8.465668 29 C 11.940610 11.100747 8.933442 7.939703 7.450666 30 C 10.577310 9.797476 7.604973 6.570283 6.121353 31 C 14.269990 13.503941 11.266833 10.247656 9.819896 32 H 1.080236 3.137226 4.463162 4.871249 5.415287 33 H 3.151148 1.079554 2.875935 4.062157 4.426027 34 H 5.111397 5.455363 4.160071 2.758441 2.217992 35 H 7.357920 6.902343 6.352154 5.383921 3.811580 36 H 5.944013 4.883079 2.756836 2.175855 2.211829 37 H 9.280393 9.329737 7.031204 5.733946 5.865828 38 H 11.216995 10.979257 8.583636 7.387443 7.379619 39 H 13.424738 12.994868 10.614510 9.476347 9.296456 40 H 12.362279 11.380573 9.328229 8.420026 7.829805 41 H 9.898658 8.991816 6.910744 5.949472 5.391934 42 H 4.146412 2.666620 1.086123 2.177527 2.913919 43 H 3.904324 3.175799 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781829 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338353 0.000000 21 C 2.639229 3.739881 4.070970 3.655335 2.644567 22 C 3.098719 4.144592 4.660776 4.595730 3.858134 23 C 4.749019 5.604994 6.334501 6.635171 6.124400 24 C 4.811419 5.542691 5.966628 6.145837 5.721631 25 C 6.043988 6.588965 6.820202 7.023092 6.761766 26 C 7.161163 7.707015 8.047648 8.346273 8.090313 27 C 8.347462 8.780971 8.986906 9.287743 9.134594 28 C 8.575633 8.889895 8.868670 9.090909 9.046440 29 C 7.677662 7.950306 7.780292 7.900477 7.887843 30 C 6.370785 6.749044 6.679558 6.776636 6.657978 31 C 9.930896 10.168291 10.061496 10.287635 10.318202 32 H 5.552573 6.185610 6.878971 6.532073 5.709917 33 H 5.514320 6.117242 6.007277 4.923618 3.922195 34 H 1.082048 2.112145 3.396918 3.863786 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478096 4.393593 4.389307 3.711915 2.709429 37 H 5.579441 6.380682 7.197262 7.603377 7.135738 38 H 7.264155 7.900886 8.421305 8.772889 8.435988 39 H 9.232963 9.676714 9.953546 10.304678 10.143033 40 H 8.135392 8.303583 7.946682 7.991655 8.076185 41 H 5.778336 6.116283 5.891978 5.864648 5.767127 42 H 4.308446 5.250514 5.277289 4.279119 2.972931 43 H 4.677026 5.874028 6.294268 5.557452 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539609 1.475930 0.000000 26 C 6.093735 4.721154 3.028610 2.508383 1.400587 27 C 7.279502 5.973870 4.409861 3.779600 2.421906 28 C 7.451408 6.309434 5.209333 4.270314 2.794514 29 C 6.492415 5.521796 4.950470 3.765377 2.422025 30 C 5.132771 4.136954 3.768390 2.486258 1.400036 31 C 8.829586 7.727411 6.620470 5.705550 4.229765 32 H 6.297053 7.320485 9.048921 9.455297 10.881072 33 H 5.004239 6.457193 8.793361 8.604242 9.780485 34 H 2.955126 3.066164 4.302772 4.668366 5.993465 35 H 4.916754 5.316838 6.744171 6.290545 6.954604 36 H 1.085129 2.129933 4.480063 3.913367 4.952052 37 H 4.931858 3.482863 1.080094 2.211295 2.943435 38 H 6.288315 4.840447 2.737643 2.738091 2.162679 39 H 8.220293 6.865256 5.071065 4.653253 3.404501 40 H 6.953425 6.157560 5.889795 4.632796 3.404733 41 H 4.484234 3.744113 4.035088 2.678957 2.147580 42 H 2.758806 4.154203 6.486345 6.218791 7.371937 43 H 3.081960 4.118638 6.094781 6.157259 7.448077 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407902 1.386031 0.000000 31 C 3.719963 2.453900 1.435251 2.454241 3.720514 32 H 11.914073 13.229639 13.601023 12.716251 11.343648 33 H 11.051743 12.176307 12.170679 11.035427 9.787380 34 H 6.966172 8.225478 8.627778 7.874594 6.549031 35 H 8.135658 8.954023 8.743260 7.664296 6.696465 36 H 6.254271 7.324224 7.326277 6.256818 4.969231 37 H 2.922789 4.252807 5.282604 5.303614 4.304189 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612760 9.734905 9.782069 8.715188 7.447382 43 H 8.515109 9.743136 10.027318 9.145514 7.828109 31 32 33 34 35 31 C 0.000000 32 H 15.008785 0.000000 33 H 13.459414 4.166777 0.000000 34 H 10.014530 5.505056 6.080293 0.000000 35 H 9.845770 7.895443 7.002127 4.191046 0.000000 36 H 8.644327 6.866967 4.866066 3.964630 5.170739 37 H 6.622289 9.745366 9.771672 5.007324 7.547352 38 H 4.583020 11.782019 11.258133 6.909678 8.579279 39 H 2.675574 14.046866 13.148580 9.030555 9.907999 40 H 2.676266 13.178806 11.221713 8.456161 7.752743 41 H 4.596075 10.709189 8.915591 6.112050 5.939340 42 H 11.090694 5.195540 2.573253 4.784620 6.269206 43 H 11.391888 4.810914 3.530576 4.754606 7.325200 36 37 38 39 40 36 H 0.000000 37 H 5.552095 0.000000 38 H 6.591046 2.279948 0.000000 39 H 8.313203 4.706319 2.453946 0.000000 40 H 6.588371 6.321213 4.956457 4.302970 0.000000 41 H 4.192257 4.776099 4.296114 4.955309 2.475528 42 H 2.492073 7.491976 8.824297 10.689302 8.994953 43 H 3.226174 6.971183 8.516655 10.593751 9.603698 41 42 43 41 H 0.000000 42 H 6.655166 0.000000 43 H 7.230199 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257172 0.0643487 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7246765684 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6905329138 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000018 -0.000023 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1771 1245. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2491 2279. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001248 -0.000000378 -0.000000071 2 9 -0.000000188 -0.000001740 -0.000000031 3 9 -0.000001156 0.000001185 0.000000120 4 8 0.000001253 0.000000895 -0.000000249 5 1 0.000001315 0.000000783 0.000000088 6 7 0.000000161 0.000002125 -0.000000077 7 7 0.000001083 0.000001483 -0.000000187 8 7 0.000000354 0.000001914 0.000000071 9 7 -0.000000000 -0.000000043 -0.000000038 10 7 -0.000001202 -0.000001851 0.000000166 11 6 0.000000627 0.000001448 0.000000094 12 6 -0.000000207 0.000002099 0.000000034 13 6 0.000000354 0.000001875 -0.000000061 14 6 0.000000058 -0.000000026 0.000000039 15 6 -0.000000047 0.000000895 -0.000000172 16 6 0.000000039 -0.000000397 0.000000097 17 6 -0.000000591 -0.000001170 0.000000085 18 6 -0.000001344 -0.000000968 0.000000152 19 6 -0.000001271 0.000000126 0.000000009 20 6 -0.000001268 -0.000000021 0.000000203 21 6 0.000000334 0.000000701 -0.000000184 22 6 0.000000372 0.000000062 0.000000046 23 6 0.000001329 -0.000000755 -0.000000211 24 6 0.000000423 -0.000000609 0.000000020 25 6 0.000000140 -0.000000797 -0.000000050 26 6 0.000000609 -0.000001297 -0.000000139 27 6 0.000000206 -0.000001445 0.000000140 28 6 -0.000000531 -0.000001478 -0.000000057 29 6 -0.000000985 -0.000000923 0.000000098 30 6 -0.000000647 -0.000000882 0.000000042 31 6 -0.000000774 -0.000001838 -0.000000105 32 1 0.000001169 0.000001443 -0.000000034 33 1 -0.000000670 0.000002408 0.000000196 34 1 0.000000663 -0.000000684 -0.000000057 35 1 -0.000001673 -0.000001418 0.000000047 36 1 -0.000000444 0.000000862 0.000000103 37 1 0.000001655 -0.000001034 -0.000000173 38 1 0.000001210 -0.000001244 -0.000000086 39 1 0.000000656 -0.000001757 -0.000000128 40 1 -0.000001619 -0.000001045 0.000000086 41 1 -0.000001039 -0.000000510 0.000000077 42 1 -0.000000333 0.000001913 0.000000059 43 1 0.000000731 0.000002092 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002408 RMS 0.000000911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000064 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 65 DE= -1.64D-11 DEPred=-3.89D-11 R= 4.21D-01 Trust test= 4.21D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00164 0.00190 0.00293 0.00989 0.01094 Eigenvalues --- 0.01219 0.01378 0.01494 0.01600 0.01801 Eigenvalues --- 0.01882 0.01890 0.01975 0.02011 0.02092 Eigenvalues --- 0.02100 0.02144 0.02153 0.02159 0.02188 Eigenvalues --- 0.02201 0.02213 0.02227 0.02270 0.02365 Eigenvalues --- 0.02465 0.02511 0.02531 0.02565 0.02688 Eigenvalues --- 0.02870 0.03287 0.04635 0.05174 0.05380 Eigenvalues --- 0.05703 0.06215 0.06517 0.06833 0.06990 Eigenvalues --- 0.07658 0.08360 0.09103 0.10162 0.12327 Eigenvalues --- 0.12983 0.15203 0.15831 0.15960 0.15964 Eigenvalues --- 0.15998 0.16002 0.16009 0.16027 0.16185 Eigenvalues --- 0.16683 0.17644 0.18423 0.20597 0.20998 Eigenvalues --- 0.22023 0.22539 0.22801 0.23001 0.23851 Eigenvalues --- 0.23896 0.24321 0.24483 0.24652 0.24972 Eigenvalues --- 0.25007 0.25299 0.25558 0.26003 0.27840 Eigenvalues --- 0.29180 0.30115 0.30447 0.31578 0.32539 Eigenvalues --- 0.33072 0.33326 0.34300 0.34881 0.35044 Eigenvalues --- 0.35108 0.35176 0.35286 0.35377 0.35416 Eigenvalues --- 0.35457 0.35517 0.35586 0.35743 0.35832 Eigenvalues --- 0.36001 0.36176 0.36486 0.40241 0.41414 Eigenvalues --- 0.42174 0.42565 0.44251 0.45830 0.46422 Eigenvalues --- 0.46681 0.47893 0.48494 0.48826 0.50036 Eigenvalues --- 0.50448 0.51213 0.52036 0.52881 0.53481 Eigenvalues --- 0.56037 0.56621 0.57576 0.58383 0.61993 Eigenvalues --- 0.64403 0.66663 1.28524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-5.10325083D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59293 0.40707 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 0.00000 -0.00000 0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 -0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 0.00000 -0.00000 0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 0.00000 0.00000 -0.00000 0.00000 2.45974 R14 2.60223 0.00000 -0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97854 0.00000 0.00000 0.00000 0.00000 2.97855 R22 2.77334 -0.00000 -0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 -0.00000 0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99718 0.00000 0.00000 -0.00000 0.00000 2.99718 R26 2.54527 -0.00000 0.00000 -0.00000 0.00000 2.54527 R27 2.04477 0.00000 -0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 -0.00000 0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 -0.00000 0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 0.00000 -0.00000 0.00000 0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 0.00000 0.00000 2.64568 R39 2.61820 0.00000 0.00000 -0.00000 0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 0.00000 -0.00000 2.71223 R45 2.61922 0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 -0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 0.00000 -0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 0.00000 -0.00000 0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 0.00000 -0.00000 2.09533 A7 2.27728 0.00000 0.00000 -0.00000 0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 -0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 0.00000 -0.00000 2.12389 A12 1.92621 0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 -0.00000 -0.00000 0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 -0.00000 0.00000 1.89002 A17 1.90531 0.00000 -0.00000 0.00000 0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 0.00000 1.96232 A19 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 -0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 -0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 -0.00000 -0.00000 2.11435 A25 2.11270 -0.00000 0.00000 -0.00000 -0.00000 2.11270 A26 2.02454 -0.00000 -0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 0.00000 0.00000 -0.00000 0.00000 1.95272 A29 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 0.00000 -0.00000 0.00000 0.00000 2.09335 A31 2.09809 0.00000 -0.00000 0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 -0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 0.00000 -0.00000 2.10185 A34 2.10759 0.00000 -0.00000 0.00000 -0.00000 2.10759 A35 2.07551 0.00000 -0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 0.00000 -0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 -0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 0.00000 -0.00000 0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 -0.00000 0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 -0.00000 0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 -0.00000 0.00000 2.10810 A44 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 -0.00000 0.00000 0.00000 2.02696 A46 2.12946 0.00000 -0.00000 -0.00000 -0.00000 2.12946 A47 1.92664 -0.00000 -0.00000 0.00000 -0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 -0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 -0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 -0.00000 0.00000 0.00000 0.00000 2.07705 A61 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 -0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 0.00000 -0.00000 0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 0.00000 0.00000 3.13245 D3 -0.00769 0.00000 0.00000 -0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84934 0.00000 0.00001 0.00000 0.00001 -0.84933 D6 1.68032 -0.00000 0.00001 0.00000 0.00001 1.68033 D7 2.90250 0.00000 0.00001 0.00000 0.00001 2.90251 D8 -0.00796 -0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 0.00000 -0.00000 3.13446 D10 0.00703 -0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 -0.00000 0.00000 -0.00074 D13 3.11801 -0.00000 -0.00000 0.00000 -0.00000 3.11801 D14 0.00550 0.00000 -0.00000 0.00000 -0.00000 0.00550 D15 -3.13690 0.00000 -0.00000 0.00000 -0.00000 -3.13690 D16 -0.00421 0.00000 -0.00000 0.00000 -0.00000 -0.00421 D17 3.13527 0.00000 -0.00000 0.00000 0.00000 3.13527 D18 -3.11981 0.00000 0.00000 -0.00000 0.00000 -3.11981 D19 0.01966 0.00000 0.00001 -0.00000 0.00000 0.01967 D20 -0.84166 -0.00000 -0.00001 0.00000 -0.00001 -0.84168 D21 -2.99532 0.00000 -0.00001 0.00000 -0.00001 -2.99533 D22 1.21492 -0.00000 -0.00001 0.00000 -0.00001 1.21491 D23 2.27161 -0.00000 -0.00002 0.00000 -0.00002 2.27160 D24 0.11796 -0.00000 -0.00002 0.00000 -0.00002 0.11794 D25 -1.95499 -0.00000 -0.00002 0.00000 -0.00002 -1.95500 D26 -0.00365 0.00000 0.00000 -0.00000 0.00000 -0.00365 D27 -3.13043 -0.00000 0.00000 -0.00000 -0.00000 -3.13043 D28 -0.00254 0.00000 -0.00000 0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17678 0.00000 -0.00000 -0.00000 -0.00000 1.17678 D31 -1.31005 -0.00000 0.00000 -0.00000 -0.00000 -1.31005 D32 -2.61581 0.00000 0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 -0.00000 -0.00000 -0.00000 -0.00000 -2.99542 D34 0.80094 -0.00000 0.00000 -0.00000 0.00000 0.80094 D35 -0.50483 0.00000 0.00000 0.00000 0.00000 -0.50482 D36 -0.89806 -0.00000 -0.00000 -0.00000 -0.00000 -0.89806 D37 2.89829 -0.00000 0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 0.00000 0.00000 0.00000 0.00000 1.59253 D39 -0.03307 0.00000 -0.00000 0.00000 0.00000 -0.03307 D40 -2.58385 0.00000 -0.00000 0.00000 0.00000 -2.58385 D41 2.44361 0.00000 -0.00000 0.00000 0.00000 2.44362 D42 -0.10716 0.00000 -0.00000 0.00000 0.00000 -0.10716 D43 0.08074 -0.00000 0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 -0.00000 0.00000 -0.00000 0.00000 2.67714 D45 -2.39859 -0.00000 -0.00000 -0.00000 -0.00000 -2.39860 D46 0.19781 -0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 -0.00000 0.00001 -0.00000 0.00001 -2.87880 D48 0.27920 -0.00000 0.00001 -0.00000 0.00000 0.27920 D49 -0.25760 0.00000 0.00001 -0.00000 0.00001 -0.25760 D50 2.90039 0.00000 0.00001 -0.00000 0.00000 2.90040 D51 2.30480 0.00000 0.00001 -0.00000 0.00001 2.30481 D52 -0.82039 0.00000 0.00001 0.00000 0.00001 -0.82038 D53 0.02713 0.00000 -0.00001 0.00000 -0.00001 0.02712 D54 3.06912 0.00000 -0.00001 0.00000 -0.00001 3.06911 D55 -2.54456 -0.00000 -0.00001 0.00000 -0.00001 -2.54457 D56 0.49743 -0.00000 -0.00001 0.00000 -0.00001 0.49742 D57 1.18261 -0.00000 -0.00001 0.00000 -0.00001 1.18260 D58 -2.05859 -0.00000 -0.00001 0.00000 -0.00001 -2.05860 D59 -0.23421 0.00000 -0.00000 0.00000 -0.00000 -0.23421 D60 -2.57215 0.00000 -0.00000 0.00000 -0.00000 -2.57215 D61 2.28111 0.00000 -0.00000 0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 0.00000 0.00000 0.00000 -0.05683 D63 3.12940 -0.00000 -0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 0.00000 -0.00000 0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 0.00000 0.00000 2.91833 D67 -2.84724 0.00000 -0.00000 0.00000 -0.00000 -2.84725 D68 0.46482 -0.00000 -0.00000 -0.00000 -0.00001 0.46482 D69 0.48524 -0.00000 -0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 -0.00000 -0.00001 -2.48588 D71 -0.25182 -0.00000 0.00000 -0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00000 0.00000 2.70798 D73 2.79024 0.00000 0.00001 -0.00000 0.00001 2.79025 D74 -0.24872 0.00000 0.00000 -0.00000 0.00000 -0.24871 D75 -0.05480 0.00000 0.00001 0.00000 0.00001 -0.05479 D76 3.07012 0.00000 0.00001 0.00000 0.00001 3.07013 D77 1.28101 0.00000 0.00001 0.00000 0.00001 1.28102 D78 -1.87725 0.00000 0.00001 0.00000 0.00001 -1.87724 D79 -2.67224 0.00000 0.00000 0.00000 0.00001 -2.67223 D80 0.45269 0.00000 0.00000 0.00000 0.00001 0.45270 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D83 -3.12192 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 -0.00000 0.00000 0.00956 D85 -2.95256 0.00000 0.00001 -0.00000 0.00001 -2.95255 D86 0.18960 0.00000 0.00001 -0.00000 0.00001 0.18961 D87 0.19957 0.00000 0.00001 -0.00000 0.00001 0.19959 D88 -2.94145 0.00000 0.00001 -0.00000 0.00001 -2.94144 D89 -3.13207 -0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 -0.00000 0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14019 D99 3.12471 0.00000 -0.00000 0.00000 -0.00000 3.12471 D100 -0.01066 0.00000 -0.00000 0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 -0.00000 0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 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 0.000014 0.000004 NO Predicted change in Energy=-1.338188D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721786 5.243773 7.310617 2 9 0 -1.084171 8.017433 3.886566 3 9 0 3.937981 9.708416 4.055868 4 8 0 3.114101 5.633792 4.849465 5 1 0 3.284146 5.418551 3.910724 6 7 0 5.213033 7.482206 0.928344 7 7 0 4.354775 6.046529 2.436339 8 7 0 4.959649 7.083867 3.063292 9 7 0 2.065428 7.505619 8.473208 10 7 0 -0.534345 9.408714 15.377016 11 6 0 4.530794 6.334510 1.159235 12 6 0 5.460295 7.926986 2.149624 13 6 0 4.959979 7.156850 4.514400 14 6 0 3.561064 6.918544 5.052952 15 6 0 2.448740 8.030806 4.953217 16 6 0 1.090567 7.559627 4.613997 17 6 0 0.150187 8.435689 4.211079 18 6 0 0.392183 9.854502 4.357271 19 6 0 1.681688 10.263480 4.334100 20 6 0 2.691151 9.395236 4.469477 21 6 0 3.116195 7.540181 6.305735 22 6 0 2.334974 6.873598 7.367695 23 6 0 1.062581 5.467386 8.877200 24 6 0 1.343712 6.721206 9.345026 25 6 0 0.941887 7.282065 10.649765 26 6 0 0.408181 6.470603 11.658890 27 6 0 0.024738 7.012436 12.875022 28 6 0 0.177403 8.385440 13.100772 29 6 0 0.716121 9.205947 12.103695 30 6 0 1.093963 8.652881 10.890256 31 6 0 -0.216150 8.951368 14.359656 32 1 0 4.154098 5.693277 0.375762 33 1 0 5.983914 8.833304 2.413908 34 1 0 0.855415 6.507561 4.707199 35 1 0 -0.445385 10.491022 4.637727 36 1 0 3.761021 8.313043 6.711184 37 1 0 0.503637 4.675719 9.354116 38 1 0 0.298321 5.402912 11.505212 39 1 0 -0.386210 6.376952 13.651024 40 1 0 0.834999 10.268811 12.280756 41 1 0 1.511544 9.282075 10.113527 42 1 0 5.357480 8.124360 4.806941 43 1 0 5.603529 6.368719 4.913139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224052 0.000000 3 F 5.952978 5.301895 0.000000 4 O 2.854457 4.922845 4.232155 0.000000 5 H 3.745770 5.083007 4.341832 0.977998 0.000000 6 N 7.611359 6.977988 4.045142 4.816362 4.107781 7 N 5.597824 5.964038 4.025669 2.744595 1.927281 8 N 5.648847 6.170663 2.986180 2.949437 2.509727 9 N 2.566253 5.587416 5.279361 4.211290 5.163079 10 N 9.354339 11.587425 12.176202 11.763950 12.727063 11 C 6.849798 6.465167 4.486106 4.014452 3.156549 12 C 6.914617 6.771645 3.020712 4.248825 3.758902 13 C 4.686639 6.137306 2.786614 2.416452 2.488880 14 C 3.359293 4.913880 2.986575 1.375416 1.905610 15 C 3.722009 3.690444 2.416081 2.489808 2.934037 16 C 3.610177 2.338424 3.610618 2.803386 3.144931 17 C 4.718622 1.343088 3.998913 4.128310 4.360623 18 C 5.634618 2.403332 3.561582 5.046333 5.314181 19 C 5.835985 3.590959 2.340163 4.873542 5.120591 20 C 5.123123 4.060934 1.350458 3.804173 4.059294 21 C 2.868389 4.870649 3.230863 2.398968 3.203998 22 C 1.742294 5.011703 4.644784 2.913012 3.868946 23 C 1.714274 6.001476 7.035588 4.523170 5.440921 24 C 2.542552 6.113069 6.605214 4.952456 5.915559 25 C 3.989084 7.098348 7.638274 6.409274 7.373842 26 C 4.705119 8.064045 8.986036 7.374993 8.331390 27 C 6.080357 9.112192 10.017946 8.709442 9.670721 28 C 6.766173 9.307449 9.884458 9.180405 10.144520 29 C 6.299507 8.495578 8.683339 8.434124 9.384237 30 C 4.982971 7.362048 7.477396 7.048902 7.998229 31 C 8.197000 10.550418 11.135437 10.608516 11.572081 32 H 7.362771 6.720632 5.450800 4.593381 3.650787 33 H 7.418101 7.265823 2.765447 4.940106 4.603232 34 H 3.020851 2.591360 4.491316 2.425979 2.778318 35 H 6.274918 2.662880 4.490537 6.025567 6.337815 36 H 3.733392 5.616203 3.004843 3.326092 4.055622 37 H 2.445907 6.601688 8.074291 5.293798 6.157398 38 H 4.432404 8.172562 9.342227 7.230552 8.160370 39 H 6.777057 9.925874 11.039216 9.501153 10.452918 40 H 7.123179 8.900244 8.808593 9.049961 9.979017 41 H 4.920203 6.863826 6.539465 6.602159 7.519555 42 H 5.271095 6.507948 2.255731 3.352236 3.524674 43 H 4.699078 6.964010 3.829170 2.596426 2.699481 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175141 6.619202 6.149925 0.000000 10 N 15.668692 14.236183 13.682715 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806646 15.402976 12 C 1.323061 2.200114 1.340256 7.189603 14.597778 13 C 3.609666 2.432576 1.452942 4.916525 12.379617 14 C 4.478739 2.870026 2.437646 3.778854 11.382426 15 C 4.913439 3.728941 3.282252 3.579537 10.929456 16 C 5.530348 4.205557 4.195334 3.980801 11.040926 17 C 6.108836 5.151344 5.125989 4.764339 11.229137 18 C 6.373847 5.821750 5.496594 5.025727 11.067609 19 C 5.639597 5.341307 4.740245 4.988514 11.295461 20 C 4.749652 4.256188 3.530703 4.471246 11.374463 21 C 5.772038 4.328661 3.757657 2.408992 9.955199 22 C 7.079468 5.392765 5.045891 1.301639 8.877445 23 C 9.190759 7.256627 7.183431 2.307229 7.767358 24 C 9.294692 7.566482 7.257184 1.377042 6.865471 25 C 10.620206 8.979684 8.586983 2.459618 5.389694 26 C 11.800616 10.040462 9.745576 3.737151 4.831700 27 C 13.033119 11.342323 10.983100 4.876845 3.509231 28 C 13.203841 11.689786 11.194418 5.074749 2.595180 29 C 12.168893 10.801829 10.209782 4.229915 3.509902 30 C 10.843289 9.428398 8.869425 2.846415 4.832565 31 C 14.561408 13.095684 12.565202 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556620 16.150034 33 H 2.150959 3.228113 2.128696 7.337056 14.521052 34 H 5.849659 4.197008 4.458621 4.079592 11.144196 35 H 7.404741 6.902258 6.580421 5.470624 10.794056 36 H 6.019955 4.874826 4.031712 2.575208 9.733823 37 H 10.052283 8.035298 8.076490 3.350153 7.730070 38 H 11.846855 9.955577 9.788748 4.091099 5.632997 39 H 13.944163 12.180118 11.881835 5.839024 3.491787 40 H 12.482371 11.275151 10.588590 4.862778 3.493093 41 H 10.065194 8.802951 8.150299 2.480571 5.648541 42 H 3.934049 3.307954 2.069108 4.966080 12.169209 43 H 4.155831 2.792443 2.085175 5.146337 12.506310 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054935 3.612942 1.517824 0.000000 15 C 4.648298 4.115869 2.694936 1.576179 0.000000 16 C 5.027072 5.030170 3.891593 2.589792 1.477062 17 C 5.737457 5.718882 4.986133 3.826821 2.449090 18 C 6.304433 5.854467 5.307238 4.375572 2.812551 19 C 5.799480 4.950657 4.520049 3.903511 2.440596 20 C 4.869295 3.899440 3.187470 2.689088 1.467800 21 C 5.471855 4.787242 2.599108 1.467586 1.586037 22 C 6.607361 6.172967 3.887438 2.619800 2.679883 23 C 8.505727 8.405344 6.089173 4.793031 4.887760 24 C 8.792850 8.376991 6.049969 4.835028 4.714247 25 C 10.190597 9.648022 7.335083 6.190037 5.939855 26 C 11.280833 10.866050 8.499031 7.333467 7.180818 27 C 12.570751 12.058849 9.709658 8.584824 8.346727 28 C 12.874729 12.167448 9.904961 8.852591 8.465659 29 C 11.940607 11.100742 8.933450 7.939704 7.450655 30 C 10.577307 9.797471 7.604981 6.570284 6.121342 31 C 14.269987 13.503935 11.266839 10.247656 9.819886 32 H 1.080236 3.137226 4.463162 4.871249 5.415291 33 H 3.151148 1.079553 2.875936 4.062150 4.426009 34 H 5.111400 5.455353 4.160071 2.758440 2.217991 35 H 7.357911 6.902317 6.352154 5.383925 3.811581 36 H 5.944012 4.883073 2.756835 2.175855 2.211829 37 H 9.280391 9.329732 7.031205 5.733946 5.865828 38 H 11.216993 10.979251 8.583635 7.387441 7.379617 39 H 13.424736 12.994862 10.614513 9.476346 9.296452 40 H 12.362275 11.380568 9.328239 8.420028 7.829792 41 H 9.898655 8.991811 6.910753 5.949474 5.391921 42 H 4.146412 2.666621 1.086123 2.177527 2.913918 43 H 3.904322 3.175804 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781831 2.387770 1.353005 0.000000 20 C 2.439716 2.728369 2.347077 1.338354 0.000000 21 C 2.639228 3.739883 4.070975 3.655340 2.644567 22 C 3.098715 4.144593 4.660781 4.595735 3.858132 23 C 4.749016 5.604995 6.334506 6.635176 6.124399 24 C 4.811410 5.542686 5.966628 6.145837 5.721626 25 C 6.043976 6.588955 6.820197 7.023089 6.761758 26 C 7.161155 7.707011 8.047650 8.346274 8.090308 27 C 8.347451 8.780962 8.986904 9.287740 9.134587 28 C 8.575616 8.889878 8.868658 9.090900 9.046429 29 C 7.677640 7.950282 7.780273 7.900463 7.887830 30 C 6.370765 6.749022 6.679542 6.776625 6.657965 31 C 9.930877 10.168272 10.061482 10.287624 10.318190 32 H 5.552577 6.185610 6.878968 6.532074 5.709922 33 H 5.514298 6.117212 6.007242 4.923585 3.922170 34 H 1.082048 2.112146 3.396917 3.863788 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478096 4.393596 4.389313 3.711921 2.709430 37 H 5.579439 6.380684 7.197268 7.603383 7.135737 38 H 7.264153 7.900889 8.421313 8.772894 8.435985 39 H 9.232955 9.676709 9.953547 10.304678 10.143027 40 H 8.135366 8.303553 7.946657 7.991637 8.076169 41 H 5.778311 6.116254 5.891955 5.864630 5.767112 42 H 4.308445 5.250512 5.277288 4.279119 2.972930 43 H 4.677026 5.874027 6.294267 5.557453 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864651 3.588805 2.539609 1.475930 0.000000 26 C 6.093734 4.721153 3.028610 2.508382 1.400587 27 C 7.279502 5.973869 4.409861 3.779600 2.421906 28 C 7.451409 6.309434 5.209332 4.270314 2.794514 29 C 6.492416 5.521796 4.950469 3.765377 2.422025 30 C 5.132773 4.136955 3.768389 2.486258 1.400036 31 C 8.829587 7.727411 6.620469 5.705550 4.229765 32 H 6.297053 7.320484 9.048919 9.455295 10.881070 33 H 5.004228 6.457183 8.793353 8.604233 9.780476 34 H 2.955122 3.066156 4.302764 4.668353 5.993448 35 H 4.916764 5.316848 6.744183 6.290552 6.954605 36 H 1.085129 2.129933 4.480063 3.913368 4.952055 37 H 4.931858 3.482863 1.080094 2.211295 2.943435 38 H 6.288313 4.840446 2.737644 2.738091 2.162679 39 H 8.220293 6.865255 5.071066 4.653252 3.404501 40 H 6.953427 6.157561 5.889794 4.632796 3.404733 41 H 4.484237 3.744114 4.035087 2.678957 2.147580 42 H 2.758805 4.154204 6.486345 6.218793 7.371941 43 H 3.081960 4.118641 6.094784 6.157265 7.448086 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914071 13.229636 13.601019 12.716247 11.343644 33 H 11.051734 12.176298 12.170670 11.035419 9.787372 34 H 6.966160 8.225463 8.627757 7.874569 6.549007 35 H 8.135667 8.954027 8.743254 7.664281 6.696453 36 H 6.254271 7.324226 7.326281 6.256826 4.969239 37 H 2.922790 4.252807 5.282603 5.303612 4.304187 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612762 9.734908 9.782075 8.715197 7.447391 43 H 8.515114 9.743144 10.027330 9.145530 7.828123 31 32 33 34 35 31 C 0.000000 32 H 15.008781 0.000000 33 H 13.459406 4.166778 0.000000 34 H 10.014507 5.505063 6.080277 0.000000 35 H 9.845760 7.895438 7.002091 4.191046 0.000000 36 H 8.644332 6.866968 4.866056 3.964627 5.170751 37 H 6.622288 9.745364 9.771664 5.007317 7.547364 38 H 4.583020 11.782019 11.258124 6.909672 8.579295 39 H 2.675574 14.046864 13.148571 9.030542 9.908007 40 H 2.676266 13.178801 11.221706 8.456133 7.752719 41 H 4.596074 10.709184 8.915583 6.112022 5.939319 42 H 11.090701 5.195540 2.573252 4.784619 6.269207 43 H 11.391901 4.810911 3.530585 4.754606 7.325203 36 37 38 39 40 36 H 0.000000 37 H 5.552095 0.000000 38 H 6.591043 2.279951 0.000000 39 H 8.313203 4.706320 2.453946 0.000000 40 H 6.588381 6.321210 4.956457 4.302971 0.000000 41 H 4.192268 4.776096 4.296114 4.955309 2.475528 42 H 2.492072 7.491976 8.824295 10.689303 8.994965 43 H 3.226174 6.971185 8.516656 10.593756 9.603716 41 42 43 41 H 0.000000 42 H 6.655177 0.000000 43 H 7.230216 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257177 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7251535135 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6910098467 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1700 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2633 615. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001270 -0.000000333 -0.000000137 2 9 -0.000000205 -0.000001738 -0.000000021 3 9 -0.000001055 0.000001196 0.000000013 4 8 0.000001264 0.000000793 -0.000000093 5 1 0.000001292 0.000000777 -0.000000065 6 7 0.000000294 0.000002007 0.000000036 7 7 0.000000786 0.000001518 -0.000000104 8 7 0.000000318 0.000001890 0.000000050 9 7 0.000000042 -0.000000125 -0.000000072 10 7 -0.000001143 -0.000001894 0.000000161 11 6 0.000000763 0.000001578 0.000000037 12 6 -0.000000093 0.000002037 -0.000000062 13 6 0.000000182 0.000001791 0.000000051 14 6 0.000000118 0.000000514 -0.000000037 15 6 -0.000000059 0.000000373 0.000000141 16 6 -0.000000035 -0.000000427 -0.000000020 17 6 -0.000000406 -0.000001207 -0.000000026 18 6 -0.000001197 -0.000000681 0.000000083 19 6 -0.000001712 -0.000000271 0.000000056 20 6 -0.000001144 0.000000386 0.000000213 21 6 0.000000146 0.000000648 -0.000000109 22 6 0.000000378 0.000000114 0.000000057 23 6 0.000001315 -0.000000733 -0.000000166 24 6 0.000000416 -0.000000564 -0.000000020 25 6 0.000000127 -0.000000833 -0.000000053 26 6 0.000000550 -0.000001226 -0.000000105 27 6 0.000000235 -0.000001298 0.000000038 28 6 -0.000000542 -0.000001400 0.000000094 29 6 -0.000001009 -0.000001120 0.000000231 30 6 -0.000000617 -0.000000848 0.000000053 31 6 -0.000000786 -0.000001850 -0.000000257 32 1 0.000001163 0.000001442 -0.000000059 33 1 -0.000000647 0.000002371 0.000000136 34 1 0.000000656 -0.000000654 -0.000000094 35 1 -0.000001609 -0.000001445 0.000000166 36 1 -0.000000417 0.000000892 0.000000096 37 1 0.000001652 -0.000001069 -0.000000148 38 1 0.000001165 -0.000001280 -0.000000134 39 1 0.000000609 -0.000001760 -0.000000122 40 1 -0.000001559 -0.000001047 0.000000107 41 1 -0.000000976 -0.000000522 0.000000052 42 1 -0.000000304 0.000001940 0.000000056 43 1 0.000000775 0.000002059 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002371 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000079 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 66 DE= 1.41D-11 DEPred=-1.34D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00073 0.00208 0.00280 0.01008 0.01091 Eigenvalues --- 0.01202 0.01452 0.01508 0.01602 0.01801 Eigenvalues --- 0.01884 0.01890 0.01988 0.02027 0.02094 Eigenvalues --- 0.02100 0.02151 0.02158 0.02179 0.02188 Eigenvalues --- 0.02204 0.02213 0.02228 0.02274 0.02383 Eigenvalues --- 0.02461 0.02513 0.02531 0.02589 0.02686 Eigenvalues --- 0.02892 0.03280 0.04953 0.05196 0.05389 Eigenvalues --- 0.05697 0.06245 0.06534 0.06870 0.07032 Eigenvalues --- 0.07734 0.08381 0.09180 0.10229 0.12220 Eigenvalues --- 0.13078 0.15450 0.15847 0.15960 0.15989 Eigenvalues --- 0.16001 0.16008 0.16013 0.16107 0.16224 Eigenvalues --- 0.16718 0.17743 0.18497 0.20714 0.21016 Eigenvalues --- 0.22029 0.22624 0.22831 0.23010 0.23877 Eigenvalues --- 0.23915 0.24335 0.24640 0.24735 0.24981 Eigenvalues --- 0.25015 0.25358 0.25703 0.26008 0.28126 Eigenvalues --- 0.29307 0.30381 0.30620 0.31613 0.32644 Eigenvalues --- 0.33214 0.33389 0.34423 0.34902 0.35055 Eigenvalues --- 0.35131 0.35205 0.35292 0.35372 0.35413 Eigenvalues --- 0.35451 0.35573 0.35597 0.35757 0.35867 Eigenvalues --- 0.36003 0.36326 0.36476 0.40484 0.41443 Eigenvalues --- 0.42307 0.42566 0.44320 0.45828 0.46593 Eigenvalues --- 0.46709 0.47910 0.48392 0.49113 0.50115 Eigenvalues --- 0.50992 0.51288 0.52230 0.52990 0.53474 Eigenvalues --- 0.56372 0.56663 0.57670 0.58637 0.62499 Eigenvalues --- 0.64387 0.66811 1.28720 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.15765961D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33841 0.66159 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001051 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 -0.00000 0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 -0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 -0.00000 0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 0.00000 2.59916 R7 2.56054 0.00000 -0.00000 0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 0.00000 0.00000 2.50022 R9 2.55987 0.00000 -0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53272 0.00000 -0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45974 -0.00000 -0.00000 0.00000 0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 0.00000 -0.00000 2.60223 R15 2.19195 0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 -0.00000 0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 -0.00000 0.00000 2.05248 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 -0.00000 0.00000 -0.00000 2.97854 R22 2.77333 -0.00000 0.00000 -0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 -0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 -0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 0.00000 0.00000 2.99718 R26 2.54527 -0.00000 -0.00000 0.00000 -0.00000 2.54527 R27 2.04477 0.00000 -0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 0.00000 -0.00000 2.05740 R31 2.52912 0.00000 -0.00000 0.00000 -0.00000 2.52912 R32 2.79168 0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 -0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 0.00000 -0.00000 0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 -0.00000 0.00000 0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 0.00000 -0.00000 2.64568 R39 2.61820 0.00000 -0.00000 0.00000 -0.00000 2.61820 R40 2.04898 0.00000 0.00000 -0.00000 0.00000 2.04898 R41 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 -0.00000 0.00000 2.04716 A1 1.55417 -0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 0.00000 -0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 0.00000 2.09533 A7 2.27729 0.00000 -0.00000 0.00000 -0.00000 2.27729 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 -0.00000 0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 0.00000 -0.00000 0.00000 1.92621 A13 2.21286 0.00000 -0.00000 0.00000 -0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 0.00000 2.14411 A15 1.92439 0.00000 0.00000 -0.00000 0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 0.00000 0.00000 1.90531 A18 1.96232 -0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 0.00000 -0.00000 0.00000 1.90564 A21 1.97542 -0.00000 -0.00000 0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 -0.00000 0.00000 -0.00000 2.00804 A24 2.11435 0.00000 0.00000 -0.00000 0.00000 2.11435 A25 2.11270 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 -0.00000 0.00000 2.02454 A27 2.16552 0.00000 -0.00000 0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 0.00000 -0.00000 1.95272 A29 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 0.00000 -0.00000 0.00000 -0.00000 2.09335 A31 2.09809 0.00000 0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 -0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 -0.00000 0.00000 -0.00000 0.00000 2.10759 A35 2.07551 0.00000 -0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 -0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 -0.00000 0.00000 2.11885 A41 2.05895 0.00000 0.00000 -0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 -0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 0.00000 -0.00000 0.00000 2.19298 A45 2.02696 0.00000 -0.00000 0.00000 0.00000 2.02696 A46 2.12946 -0.00000 0.00000 -0.00000 0.00000 2.12946 A47 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 0.00000 -0.00000 1.94660 A49 1.99233 0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 0.00000 -0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 -0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 -0.00000 0.00000 2.10750 A62 2.10250 0.00000 -0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 0.00000 0.00000 -0.00000 0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 -0.00000 0.00000 -0.00000 2.09702 A68 2.09245 -0.00000 0.00000 -0.00000 0.00000 2.09245 A69 2.09371 0.00000 0.00000 -0.00000 0.00000 2.09371 A70 2.08846 0.00000 0.00000 -0.00000 0.00000 2.08846 A71 2.09532 0.00000 -0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 0.00000 -0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 -0.00000 0.00000 0.00667 D2 3.13245 0.00000 -0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84933 -0.00000 -0.00001 0.00000 -0.00001 -0.84934 D6 1.68033 0.00000 -0.00001 0.00000 -0.00000 1.68032 D7 2.90251 0.00000 -0.00000 0.00000 -0.00000 2.90251 D8 -0.00796 -0.00000 0.00000 -0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 -0.00000 0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 -0.00000 0.00000 -0.00000 -0.00074 D13 3.11801 0.00000 0.00000 0.00000 0.00000 3.11801 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 -0.00000 0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 -0.00000 0.00000 -0.00421 D17 3.13527 0.00000 -0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 -0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 -0.00000 -0.00000 0.00000 -0.00000 0.01967 D20 -0.84168 0.00000 0.00001 -0.00000 0.00001 -0.84167 D21 -2.99533 -0.00000 0.00001 -0.00000 0.00001 -2.99532 D22 1.21491 0.00000 0.00001 -0.00000 0.00001 1.21492 D23 2.27160 0.00000 0.00001 -0.00000 0.00001 2.27161 D24 0.11794 0.00000 0.00001 -0.00000 0.00001 0.11795 D25 -1.95500 0.00000 0.00001 -0.00000 0.00001 -1.95499 D26 -0.00365 -0.00000 -0.00000 0.00000 0.00000 -0.00365 D27 -3.13043 -0.00000 0.00000 0.00000 0.00000 -3.13043 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13483 D30 1.17678 -0.00000 0.00000 -0.00000 0.00000 1.17678 D31 -1.31005 -0.00000 0.00000 0.00000 0.00000 -1.31005 D32 -2.61581 -0.00000 -0.00000 0.00000 -0.00000 -2.61581 D33 -2.99542 0.00000 0.00000 -0.00000 0.00000 -2.99542 D34 0.80094 0.00000 -0.00000 0.00000 0.00000 0.80094 D35 -0.50482 0.00000 -0.00000 0.00000 -0.00000 -0.50482 D36 -0.89806 0.00000 0.00000 -0.00000 0.00000 -0.89806 D37 2.89829 -0.00000 0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 -0.00000 -0.00000 0.00000 -0.00000 1.59253 D39 -0.03307 0.00000 -0.00000 0.00000 0.00000 -0.03307 D40 -2.58385 0.00000 -0.00000 0.00000 -0.00000 -2.58385 D41 2.44362 0.00000 -0.00000 0.00000 0.00000 2.44362 D42 -0.10716 0.00000 -0.00000 0.00000 0.00000 -0.10716 D43 0.08074 -0.00000 0.00000 -0.00000 0.00000 0.08074 D44 2.67714 -0.00000 -0.00000 0.00000 0.00000 2.67714 D45 -2.39860 0.00000 0.00000 -0.00000 0.00000 -2.39860 D46 0.19780 0.00000 0.00000 -0.00000 0.00000 0.19781 D47 -2.87880 -0.00000 -0.00000 0.00000 -0.00000 -2.87880 D48 0.27920 -0.00000 -0.00000 0.00000 -0.00000 0.27920 D49 -0.25760 -0.00000 -0.00000 0.00000 -0.00000 -0.25760 D50 2.90040 -0.00000 -0.00000 0.00000 -0.00000 2.90040 D51 2.30481 0.00000 -0.00001 0.00000 -0.00000 2.30481 D52 -0.82038 0.00000 -0.00000 0.00000 -0.00000 -0.82038 D53 0.02712 -0.00000 0.00001 -0.00000 0.00000 0.02713 D54 3.06911 -0.00000 0.00000 -0.00000 0.00000 3.06911 D55 -2.54457 0.00000 0.00001 -0.00000 0.00000 -2.54457 D56 0.49742 0.00000 0.00000 -0.00000 0.00000 0.49742 D57 1.18260 0.00000 0.00001 -0.00000 0.00000 1.18260 D58 -2.05860 -0.00000 0.00001 -0.00000 0.00000 -2.05859 D59 -0.23421 -0.00000 0.00000 -0.00000 0.00000 -0.23421 D60 -2.57215 -0.00000 0.00000 0.00000 0.00000 -2.57215 D61 2.28111 -0.00000 0.00000 -0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 -0.00000 0.00000 3.12939 D64 -0.20668 -0.00000 0.00000 -0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 -0.00000 0.00000 0.00000 2.91833 D67 -2.84725 -0.00000 0.00000 -0.00000 0.00000 -2.84724 D68 0.46482 0.00000 0.00000 -0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 -0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 -0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 0.00000 -0.00000 2.70798 D73 2.79025 -0.00000 -0.00000 0.00000 -0.00000 2.79024 D74 -0.24871 -0.00000 -0.00000 0.00000 -0.00000 -0.24872 D75 -0.05479 -0.00000 -0.00001 0.00000 -0.00001 -0.05480 D76 3.07013 -0.00000 -0.00001 0.00000 -0.00001 3.07013 D77 1.28102 -0.00000 -0.00001 0.00000 -0.00001 1.28101 D78 -1.87724 -0.00000 -0.00001 0.00000 -0.00001 -1.87725 D79 -2.67223 -0.00000 -0.00001 -0.00000 -0.00001 -2.67223 D80 0.45270 -0.00000 -0.00001 -0.00000 -0.00001 0.45269 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13899 D83 -3.12191 -0.00000 -0.00000 -0.00000 -0.00000 -3.12192 D84 0.00956 0.00000 -0.00000 0.00000 -0.00000 0.00956 D85 -2.95255 -0.00000 -0.00001 -0.00000 -0.00001 -2.95256 D86 0.18961 -0.00000 -0.00001 -0.00000 -0.00001 0.18960 D87 0.19959 -0.00000 -0.00001 -0.00000 -0.00001 0.19958 D88 -2.94144 -0.00000 -0.00001 -0.00000 -0.00001 -2.94145 D89 -3.13207 -0.00000 -0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 -0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.934185D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721778 5.243777 7.310614 2 9 0 -1.084175 8.017422 3.886556 3 9 0 3.937971 9.708416 4.055860 4 8 0 3.114102 5.633793 4.849467 5 1 0 3.284147 5.418552 3.910726 6 7 0 5.213051 7.482203 0.928349 7 7 0 4.354776 6.046534 2.436342 8 7 0 4.959652 7.083870 3.063296 9 7 0 2.065422 7.505622 8.473207 10 7 0 -0.534326 9.408710 15.377026 11 6 0 4.530804 6.334511 1.159239 12 6 0 5.460308 7.926985 2.149629 13 6 0 4.959977 7.156856 4.514404 14 6 0 3.561061 6.918547 5.052952 15 6 0 2.448734 8.030805 4.953212 16 6 0 1.090563 7.559622 4.613990 17 6 0 0.150181 8.435681 4.211070 18 6 0 0.392173 9.854495 4.357262 19 6 0 1.681677 10.263476 4.334091 20 6 0 2.691143 9.395235 4.469470 21 6 0 3.116187 7.540185 6.305733 22 6 0 2.334966 6.873602 7.367693 23 6 0 1.062574 5.467389 8.877198 24 6 0 1.343707 6.721209 9.345025 25 6 0 0.941886 7.282066 10.649766 26 6 0 0.408171 6.470605 11.658887 27 6 0 0.024733 7.012437 12.875021 28 6 0 0.177411 8.385438 13.100778 29 6 0 0.716138 9.205944 12.103704 30 6 0 1.093975 8.652879 10.890263 31 6 0 -0.216136 8.951365 14.359663 32 1 0 4.154109 5.693279 0.375765 33 1 0 5.983931 8.833300 2.413914 34 1 0 0.855413 6.507555 4.707192 35 1 0 -0.445396 10.491013 4.637718 36 1 0 3.761009 8.313050 6.711182 37 1 0 0.503631 4.675722 9.354114 38 1 0 0.298300 5.402916 11.505204 39 1 0 -0.386221 6.376954 13.651021 40 1 0 0.835027 10.268807 12.280769 41 1 0 1.511562 9.282073 10.113537 42 1 0 5.357474 8.124368 4.806945 43 1 0 5.603528 6.368728 4.913147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224046 0.000000 3 F 5.952978 5.301894 0.000000 4 O 2.854457 4.922846 4.232154 0.000000 5 H 3.745769 5.083006 4.341830 0.977998 0.000000 6 N 7.611363 6.978001 4.045143 4.816365 4.107784 7 N 5.597823 5.964035 4.025661 2.744595 1.927282 8 N 5.648848 6.170667 2.986178 2.949438 2.509729 9 N 2.566253 5.587421 5.279365 4.211290 5.163079 10 N 9.354340 11.587447 12.176209 11.763950 12.727063 11 C 6.849799 6.465171 4.486101 4.014454 3.156551 12 C 6.914621 6.771658 3.020716 4.248828 3.758906 13 C 4.686640 6.137307 2.786614 2.416452 2.488882 14 C 3.359294 4.913881 2.986574 1.375417 1.905609 15 C 3.722007 3.690444 2.416081 2.489808 2.934034 16 C 3.610174 2.338424 3.610617 2.803387 3.144928 17 C 4.718616 1.343088 3.998912 4.128311 4.360621 18 C 5.634612 2.403332 3.561582 5.046334 5.314179 19 C 5.835981 3.590958 2.340164 4.873542 5.120589 20 C 5.123121 4.060933 1.350458 3.804173 4.059292 21 C 2.868389 4.870648 3.230865 2.398968 3.203997 22 C 1.742294 5.011703 4.644786 2.913012 3.868945 23 C 1.714274 6.001476 7.035589 4.523170 5.440921 24 C 2.542552 6.113074 6.605217 4.952456 5.915559 25 C 3.989084 7.098358 7.638279 6.409274 7.373841 26 C 4.705119 8.064048 8.986041 7.374993 8.331390 27 C 6.080357 9.112200 10.017951 8.709442 9.670721 28 C 6.766173 9.307466 9.884464 9.180405 10.144520 29 C 6.299507 8.495601 8.683345 8.434124 9.384237 30 C 4.982971 7.362069 7.477402 7.048901 7.998229 31 C 8.197000 10.550437 11.135444 10.608516 11.572081 32 H 7.362772 6.720633 5.450793 4.593382 3.650788 33 H 7.418106 7.265841 2.765459 4.940109 4.603236 34 H 3.020849 2.591360 4.491315 2.425979 2.778315 35 H 6.274911 2.662881 4.490537 6.025566 6.337813 36 H 3.733393 5.616201 3.004846 3.326092 4.055622 37 H 2.445906 6.601688 8.074293 5.293798 6.157397 38 H 4.432404 8.172557 9.342231 7.230552 8.160370 39 H 6.777057 9.925878 11.039221 9.501153 10.452918 40 H 7.123180 8.900274 8.808600 9.049960 9.979017 41 H 4.920203 6.863854 6.539471 6.602160 7.519556 42 H 5.271096 6.507949 2.255732 3.352236 3.524675 43 H 4.699079 6.964012 3.829170 2.596426 2.699483 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175145 6.619200 6.149925 0.000000 10 N 15.668696 14.236181 13.682712 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402977 12 C 1.323061 2.200114 1.340256 7.189606 14.597780 13 C 3.609666 2.432576 1.452942 4.916523 12.379610 14 C 4.478742 2.870024 2.437646 3.778853 11.382425 15 C 4.913444 3.728936 3.282252 3.579540 10.929463 16 C 5.530357 4.205553 4.195336 3.980807 11.040939 17 C 6.108848 5.151340 5.125992 4.764343 11.229154 18 C 6.373859 5.821746 5.496597 5.025730 11.067624 19 C 5.639606 5.341302 4.740246 4.988516 11.295472 20 C 4.749658 4.256181 3.530703 4.471249 11.374471 21 C 5.772041 4.328659 3.757657 2.408992 9.955198 22 C 7.079471 5.392763 5.045891 1.301639 8.877445 23 C 9.190763 7.256626 7.183431 2.307229 7.767359 24 C 9.294696 7.566481 7.257183 1.377042 6.865471 25 C 10.620210 8.979682 8.586982 2.459618 5.389694 26 C 11.800620 10.040461 9.745576 3.737151 4.831700 27 C 13.033123 11.342322 10.983100 4.876845 3.509231 28 C 13.203845 11.689784 11.194416 5.074749 2.595180 29 C 12.168898 10.801826 10.209779 4.229915 3.509901 30 C 10.843293 9.428395 8.869423 2.846414 4.832565 31 C 14.561412 13.095681 12.565199 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556621 16.150036 33 H 2.150959 3.228113 2.128696 7.337061 14.521054 34 H 5.849666 4.197004 4.458622 4.079598 11.144210 35 H 7.404754 6.902254 6.580424 5.470626 10.794073 36 H 6.019957 4.874824 4.031711 2.575206 9.733819 37 H 10.052287 8.035298 8.076490 3.350153 7.730071 38 H 11.846859 9.955577 9.788750 4.091100 5.632997 39 H 13.944167 12.180117 11.881835 5.839025 3.491787 40 H 12.482375 11.275148 10.588586 4.862776 3.493093 41 H 10.065199 8.802948 8.150295 2.480569 5.648540 42 H 3.934049 3.307953 2.069108 4.966078 12.169201 43 H 4.155829 2.792446 2.085175 5.146333 12.506298 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054936 3.612945 1.517824 0.000000 15 C 4.648297 4.115876 2.694936 1.576178 0.000000 16 C 5.027073 5.030179 3.891593 2.589792 1.477062 17 C 5.737460 5.718895 4.986134 3.826821 2.449090 18 C 6.304436 5.854480 5.307238 4.375571 2.812551 19 C 5.799481 4.950668 4.520049 3.903510 2.440595 20 C 4.869293 3.899448 3.187470 2.689087 1.467800 21 C 5.471855 4.787246 2.599108 1.467586 1.586037 22 C 6.607362 6.172971 3.887437 2.619800 2.679884 23 C 8.505728 8.405347 6.089172 4.793031 4.887760 24 C 8.792851 8.376994 6.049967 4.835028 4.714250 25 C 10.190599 9.648025 7.335080 6.190037 5.939859 26 C 11.280835 10.866053 8.499030 7.333467 7.180821 27 C 12.570753 12.058852 9.709655 8.584824 8.346731 28 C 12.874731 12.167450 9.904956 8.852590 8.465666 29 C 11.940609 11.100743 8.933443 7.939703 7.450663 30 C 10.577309 9.797473 7.604974 6.570283 6.121350 31 C 14.269989 13.503937 11.266833 10.247655 9.819893 32 H 1.080236 3.137226 4.463162 4.871249 5.415289 33 H 3.151148 1.079554 2.875935 4.062154 4.426019 34 H 5.111401 5.455361 4.160072 2.758440 2.217991 35 H 7.357914 6.902331 6.352154 5.383923 3.811581 36 H 5.944012 4.883076 2.756835 2.175855 2.211829 37 H 9.280392 9.329735 7.031204 5.733946 5.865828 38 H 11.216995 10.979255 8.583637 7.387442 7.379618 39 H 13.424737 12.994865 10.614511 9.476347 9.296455 40 H 12.362277 11.380569 9.328230 8.420026 7.829802 41 H 9.898656 8.991812 6.910745 5.949472 5.391930 42 H 4.146412 2.666620 1.086123 2.177527 2.913918 43 H 3.904323 3.175801 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781831 2.387770 1.353005 0.000000 20 C 2.439716 2.728369 2.347078 1.338354 0.000000 21 C 2.639228 3.739882 4.070973 3.655339 2.644567 22 C 3.098717 4.144592 4.660779 4.595734 3.858133 23 C 4.749017 5.604994 6.334504 6.635175 6.124399 24 C 4.811415 5.542690 5.966630 6.145839 5.721629 25 C 6.043984 6.588963 6.820204 7.023093 6.761763 26 C 7.161159 7.707013 8.047651 8.346275 8.090311 27 C 8.347457 8.780969 8.986908 9.287745 9.134591 28 C 8.575628 8.889891 8.868670 9.090909 9.046436 29 C 7.677655 7.950301 7.780291 7.900476 7.887839 30 C 6.370779 6.749040 6.679558 6.776636 6.657974 31 C 9.930889 10.168287 10.061496 10.287635 10.318198 32 H 5.552576 6.185610 6.878968 6.532072 5.709918 33 H 5.514312 6.117230 6.007262 4.923603 3.922184 34 H 1.082048 2.112146 3.396917 3.863787 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478096 4.393595 4.389310 3.711919 2.709430 37 H 5.579440 6.380683 7.197266 7.603381 7.135738 38 H 7.264152 7.900886 8.421309 8.772892 8.435986 39 H 9.232959 9.676712 9.953549 10.304680 10.143030 40 H 8.135385 8.303578 7.946680 7.991654 8.076180 41 H 5.778330 6.116277 5.891977 5.864647 5.767123 42 H 4.308445 5.250513 5.277288 4.279119 2.972930 43 H 4.677027 5.874028 6.294267 5.557453 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539609 1.475930 0.000000 26 C 6.093735 4.721154 3.028610 2.508383 1.400587 27 C 7.279502 5.973870 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209333 4.270314 2.794514 29 C 6.492415 5.521796 4.950470 3.765377 2.422025 30 C 5.132771 4.136954 3.768390 2.486258 1.400036 31 C 8.829586 7.727411 6.620469 5.705550 4.229765 32 H 6.297052 7.320485 9.048921 9.455296 10.881072 33 H 5.004234 6.457188 8.793357 8.604238 9.780480 34 H 2.955124 3.066159 4.302767 4.668359 5.993457 35 H 4.916761 5.316845 6.744180 6.290553 6.954611 36 H 1.085129 2.129933 4.480063 3.913367 4.952053 37 H 4.931858 3.482863 1.080094 2.211295 2.943435 38 H 6.288315 4.840447 2.737643 2.738091 2.162679 39 H 8.220293 6.865255 5.071065 4.653252 3.404501 40 H 6.953425 6.157561 5.889795 4.632796 3.404733 41 H 4.484235 3.744114 4.035088 2.678957 2.147580 42 H 2.758805 4.154202 6.486344 6.218791 7.371937 43 H 3.081960 4.118639 6.094782 6.157261 7.448080 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914072 13.229638 13.601022 12.716250 11.343647 33 H 11.051739 12.176302 12.170673 11.035421 9.787375 34 H 6.966165 8.225471 8.627770 7.874585 6.549022 35 H 8.135667 8.954031 8.743267 7.664301 6.696470 36 H 6.254271 7.324225 7.326278 6.256820 4.969233 37 H 2.922789 4.252807 5.282604 5.303614 4.304189 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612760 9.734905 9.782069 8.715188 7.447383 43 H 8.515111 9.743139 10.027320 9.145517 7.828112 31 32 33 34 35 31 C 0.000000 32 H 15.008783 0.000000 33 H 13.459409 4.166778 0.000000 34 H 10.014521 5.505061 6.080288 0.000000 35 H 9.845776 7.895438 7.002111 4.191046 0.000000 36 H 8.644328 6.866967 4.866061 3.964628 5.170747 37 H 6.622289 9.745366 9.771669 5.007319 7.547361 38 H 4.583020 11.782020 11.258130 6.909673 8.579288 39 H 2.675574 14.046865 13.148575 9.030547 9.908007 40 H 2.676266 13.178804 11.221707 8.456151 7.752747 41 H 4.596074 10.709187 8.915585 6.112041 5.939344 42 H 11.090693 5.195540 2.573252 4.784620 6.269207 43 H 11.391891 4.810913 3.530579 4.754606 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552095 0.000000 38 H 6.591046 2.279948 0.000000 39 H 8.313204 4.706319 2.453945 0.000000 40 H 6.588373 6.321213 4.956457 4.302970 0.000000 41 H 4.192259 4.776098 4.296115 4.955309 2.475528 42 H 2.492071 7.491975 8.824297 10.689302 8.994954 43 H 3.226173 6.971183 8.516657 10.593753 9.603701 41 42 43 41 H 0.000000 42 H 6.655166 0.000000 43 H 7.230202 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257173 0.0643487 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7248426509 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6906989932 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1918. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3327 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1918. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1946 1823. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001312 -0.000000362 -0.000000107 2 9 -0.000000187 -0.000001718 0.000000018 3 9 -0.000001070 0.000001195 0.000000044 4 8 0.000001230 0.000000852 -0.000000135 5 1 0.000001306 0.000000769 -0.000000034 6 7 0.000000086 0.000002168 0.000000015 7 7 0.000001070 0.000001412 -0.000000105 8 7 0.000000364 0.000001864 0.000000034 9 7 0.000000017 -0.000000112 -0.000000035 10 7 -0.000001179 -0.000001918 0.000000034 11 6 0.000000705 0.000001528 0.000000054 12 6 -0.000000153 0.000002066 0.000000008 13 6 0.000000266 0.000001821 -0.000000009 14 6 0.000000112 0.000000341 -0.000000034 15 6 -0.000000061 0.000000511 0.000000105 16 6 0.000000013 -0.000000491 0.000000016 17 6 -0.000000482 -0.000001168 -0.000000045 18 6 -0.000001222 -0.000000761 0.000000072 19 6 -0.000001634 -0.000000166 0.000000064 20 6 -0.000001155 0.000000304 0.000000197 21 6 0.000000171 0.000000680 -0.000000179 22 6 0.000000368 0.000000097 0.000000094 23 6 0.000001318 -0.000000724 -0.000000145 24 6 0.000000408 -0.000000571 -0.000000032 25 6 0.000000147 -0.000000854 -0.000000032 26 6 0.000000670 -0.000001243 -0.000000120 27 6 0.000000279 -0.000001496 0.000000010 28 6 -0.000000541 -0.000001442 -0.000000029 29 6 -0.000001023 -0.000001005 0.000000041 30 6 -0.000000679 -0.000000857 0.000000013 31 6 -0.000000850 -0.000001703 0.000000120 32 1 0.000001159 0.000001436 -0.000000071 33 1 -0.000000691 0.000002395 0.000000129 34 1 0.000000655 -0.000000653 -0.000000069 35 1 -0.000001626 -0.000001438 0.000000127 36 1 -0.000000397 0.000000882 0.000000120 37 1 0.000001646 -0.000001051 -0.000000156 38 1 0.000001238 -0.000001273 -0.000000098 39 1 0.000000647 -0.000001772 -0.000000072 40 1 -0.000001643 -0.000001008 0.000000096 41 1 -0.000001034 -0.000000514 0.000000050 42 1 -0.000000311 0.000001917 0.000000059 43 1 0.000000752 0.000002061 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002395 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 0.000000217 RMS 0.000000061 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 67 DE= -2.05D-11 DEPred=-1.93D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00161 0.00213 0.00309 0.00909 0.01089 Eigenvalues --- 0.01213 0.01344 0.01491 0.01601 0.01803 Eigenvalues --- 0.01882 0.01891 0.01945 0.02006 0.02091 Eigenvalues --- 0.02100 0.02121 0.02152 0.02159 0.02188 Eigenvalues --- 0.02202 0.02212 0.02228 0.02271 0.02354 Eigenvalues --- 0.02465 0.02504 0.02537 0.02552 0.02680 Eigenvalues --- 0.02828 0.03294 0.04464 0.05166 0.05402 Eigenvalues --- 0.05723 0.06270 0.06518 0.06861 0.07032 Eigenvalues --- 0.07628 0.08354 0.09086 0.10360 0.12337 Eigenvalues --- 0.12928 0.15154 0.15811 0.15930 0.15960 Eigenvalues --- 0.15997 0.16001 0.16009 0.16019 0.16180 Eigenvalues --- 0.16727 0.17633 0.18444 0.20668 0.20994 Eigenvalues --- 0.22021 0.22488 0.22806 0.22995 0.23797 Eigenvalues --- 0.23897 0.24281 0.24423 0.24722 0.24968 Eigenvalues --- 0.25008 0.25359 0.25621 0.26007 0.27685 Eigenvalues --- 0.29222 0.30000 0.30455 0.31769 0.32601 Eigenvalues --- 0.33305 0.33376 0.34252 0.34875 0.35047 Eigenvalues --- 0.35097 0.35180 0.35280 0.35377 0.35417 Eigenvalues --- 0.35462 0.35505 0.35595 0.35748 0.35859 Eigenvalues --- 0.36002 0.36202 0.36540 0.40152 0.41470 Eigenvalues --- 0.42196 0.42565 0.44269 0.45818 0.46355 Eigenvalues --- 0.46676 0.47885 0.48468 0.48735 0.49954 Eigenvalues --- 0.50370 0.51205 0.52046 0.53098 0.53504 Eigenvalues --- 0.56381 0.56622 0.57604 0.58714 0.62578 Eigenvalues --- 0.64381 0.67101 1.28509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-9.33838706D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51597 0.48403 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 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 0.00000 -0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 0.00000 -0.00000 0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 -0.00000 0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 0.00000 0.00000 2.05248 R20 2.06517 0.00000 -0.00000 0.00000 0.00000 2.06517 R21 2.97854 0.00000 0.00000 -0.00000 -0.00000 2.97854 R22 2.77334 0.00000 -0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 -0.00000 0.00000 0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 -0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 0.00000 -0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 -0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 0.00000 0.00000 2.09533 A7 2.27729 0.00000 0.00000 -0.00000 -0.00000 2.27728 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 -0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 -0.00000 -0.00000 0.00000 0.00000 1.92439 A16 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 -0.00000 0.00000 0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 -0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 -0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 -0.00000 -0.00000 2.11435 A25 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 -0.00000 0.00000 -0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09809 A32 2.08312 0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 -0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 -0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 -0.00000 0.00000 0.00000 2.16626 A40 2.11885 -0.00000 -0.00000 0.00000 0.00000 2.11886 A41 2.05895 -0.00000 -0.00000 0.00000 0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 0.00000 0.00000 2.11175 A43 2.10810 0.00000 0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 -0.00000 0.00000 0.00000 2.02696 A46 2.12946 0.00000 -0.00000 -0.00000 -0.00000 2.12946 A47 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 -0.00000 0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 0.00000 0.00000 2.08788 A60 2.07705 -0.00000 0.00000 0.00000 0.00000 2.07705 A61 2.10750 0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 -0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 -0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 0.00000 0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84934 0.00000 0.00000 -0.00000 -0.00000 -0.84934 D6 1.68032 -0.00000 0.00000 -0.00000 -0.00000 1.68032 D7 2.90251 0.00000 0.00000 -0.00000 -0.00000 2.90251 D8 -0.00796 0.00000 -0.00000 0.00000 0.00000 -0.00796 D9 3.13446 0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 -0.00000 0.00000 0.00000 3.11802 D14 0.00550 0.00000 -0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 -0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 -0.00000 0.00000 0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 0.00000 0.00000 3.13527 D18 -3.11981 0.00000 0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 0.00000 -0.00000 -0.00000 0.01966 D20 -0.84167 -0.00000 -0.00000 0.00001 0.00001 -0.84166 D21 -2.99532 0.00000 -0.00000 0.00001 0.00001 -2.99532 D22 1.21492 -0.00000 -0.00000 0.00001 0.00001 1.21493 D23 2.27161 -0.00000 -0.00000 0.00002 0.00001 2.27162 D24 0.11795 -0.00000 -0.00000 0.00002 0.00001 0.11796 D25 -1.95499 -0.00000 -0.00000 0.00002 0.00001 -1.95498 D26 -0.00365 0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13043 0.00000 -0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17678 0.00000 -0.00000 -0.00000 -0.00000 1.17678 D31 -1.31005 -0.00000 -0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61581 0.00000 0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 -0.00000 -0.00000 -0.00000 -0.00000 -2.99542 D34 0.80094 -0.00000 -0.00000 -0.00000 -0.00000 0.80093 D35 -0.50482 0.00000 0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89806 -0.00000 -0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 -0.00001 -0.00001 2.89829 D38 1.59253 0.00000 0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 -0.00000 -0.00000 0.00000 0.00000 -0.03307 D40 -2.58385 -0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 -0.00000 -0.00000 0.00001 0.00000 2.44362 D42 -0.10716 -0.00000 -0.00000 0.00001 0.00001 -0.10715 D43 0.08074 0.00000 -0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 0.00000 -0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 -0.00000 -0.00000 -0.00000 -0.00000 -2.39860 D46 0.19781 -0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 -0.00000 0.00000 -0.00001 -0.00000 -2.87880 D48 0.27920 -0.00000 0.00000 -0.00000 -0.00000 0.27920 D49 -0.25760 0.00000 0.00000 -0.00001 -0.00000 -0.25761 D50 2.90040 0.00000 0.00000 -0.00000 -0.00000 2.90039 D51 2.30481 -0.00000 0.00000 -0.00001 -0.00000 2.30480 D52 -0.82038 0.00000 0.00000 -0.00001 -0.00000 -0.82039 D53 0.02713 -0.00000 -0.00000 0.00001 0.00001 0.02713 D54 3.06911 -0.00000 -0.00000 0.00001 0.00000 3.06912 D55 -2.54457 0.00000 -0.00000 0.00001 0.00001 -2.54456 D56 0.49742 -0.00000 -0.00000 0.00001 0.00001 0.49743 D57 1.18260 0.00000 -0.00000 0.00001 0.00001 1.18261 D58 -2.05859 0.00000 -0.00000 0.00001 0.00001 -2.05859 D59 -0.23421 0.00000 -0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 0.00000 -0.00000 0.00000 0.00000 -2.57215 D61 2.28111 0.00000 -0.00000 0.00000 0.00000 2.28111 D62 -0.05683 0.00000 0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 -0.00000 0.00000 0.00000 3.12940 D64 -0.20668 0.00000 -0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 -0.00000 0.00000 -0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 0.00000 0.00000 -2.84724 D68 0.46482 0.00000 -0.00000 0.00001 0.00000 0.46482 D69 0.48524 0.00000 -0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 -0.00000 0.00001 0.00001 -2.48588 D71 -0.25182 -0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 0.00000 -0.00000 -0.00000 2.70798 D73 2.79024 0.00000 0.00000 -0.00001 -0.00001 2.79024 D74 -0.24872 0.00000 0.00000 -0.00000 -0.00000 -0.24872 D75 -0.05480 0.00000 0.00000 0.00001 0.00001 -0.05478 D76 3.07013 0.00000 0.00000 0.00001 0.00001 3.07014 D77 1.28101 0.00000 0.00000 0.00001 0.00001 1.28102 D78 -1.87725 0.00000 0.00000 0.00001 0.00001 -1.87724 D79 -2.67223 0.00000 0.00000 0.00001 0.00001 -2.67222 D80 0.45269 0.00000 0.00000 0.00001 0.00001 0.45271 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D83 -3.12192 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 -0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95256 0.00000 0.00000 0.00001 0.00001 -2.95255 D86 0.18960 0.00000 0.00000 0.00001 0.00001 0.18961 D87 0.19958 0.00000 0.00000 0.00001 0.00001 0.19959 D88 -2.94145 0.00000 0.00001 0.00001 0.00001 -2.94144 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 -0.00000 0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 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 0.000017 0.000004 NO Predicted change in Energy=-1.434067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721794 5.243770 7.310619 2 9 0 -1.084179 8.017440 3.886588 3 9 0 3.937973 9.708412 4.055845 4 8 0 3.114098 5.633792 4.849461 5 1 0 3.284138 5.418554 3.910718 6 7 0 5.213055 7.482197 0.928343 7 7 0 4.354763 6.046536 2.436334 8 7 0 4.959650 7.083866 3.063289 9 7 0 2.065426 7.505620 8.473205 10 7 0 -0.534352 9.408717 15.377011 11 6 0 4.530796 6.334512 1.159231 12 6 0 5.460315 7.926976 2.149622 13 6 0 4.959976 7.156851 4.514397 14 6 0 3.561061 6.918544 5.052948 15 6 0 2.448739 8.030806 4.953217 16 6 0 1.090563 7.559630 4.614002 17 6 0 0.150181 8.435693 4.211094 18 6 0 0.392179 9.854506 4.357292 19 6 0 1.681685 10.263479 4.334109 20 6 0 2.691149 9.395236 4.469474 21 6 0 3.116195 7.540181 6.305733 22 6 0 2.334975 6.873598 7.367694 23 6 0 1.062588 5.467383 8.877201 24 6 0 1.343713 6.721206 9.345025 25 6 0 0.941887 7.282065 10.649763 26 6 0 0.408186 6.470602 11.658890 27 6 0 0.024741 7.012436 12.875021 28 6 0 0.177399 8.385441 13.100769 29 6 0 0.716112 9.205949 12.103689 30 6 0 1.093955 8.652882 10.890251 31 6 0 -0.216156 8.951369 14.359651 32 1 0 4.154095 5.693284 0.375757 33 1 0 5.983948 8.833285 2.413909 34 1 0 0.855412 6.507563 4.707202 35 1 0 -0.445384 10.491026 4.637762 36 1 0 3.761023 8.313041 6.711182 37 1 0 0.503647 4.675715 9.354119 38 1 0 0.298332 5.402910 11.505214 39 1 0 -0.386202 6.376952 13.651025 40 1 0 0.834984 10.268814 12.280747 41 1 0 1.511532 9.282077 10.113520 42 1 0 5.357476 8.124362 4.806938 43 1 0 5.603527 6.368721 4.913139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224052 0.000000 3 F 5.952985 5.301891 0.000000 4 O 2.854457 4.922848 4.232153 0.000000 5 H 3.745770 5.083010 4.341825 0.977998 0.000000 6 N 7.611367 6.978027 4.045138 4.816367 4.107786 7 N 5.597822 5.964042 4.025650 2.744593 1.927280 8 N 5.648847 6.170677 2.986173 2.949439 2.509729 9 N 2.566253 5.587399 5.279374 4.211291 5.163079 10 N 9.354339 11.587397 12.176219 11.763951 12.727063 11 C 6.849802 6.465189 4.486091 4.014454 3.156552 12 C 6.914623 6.771679 3.020716 4.248830 3.758907 13 C 4.686636 6.137310 2.786615 2.416453 2.488883 14 C 3.359293 4.913881 2.986577 1.375416 1.905609 15 C 3.722011 3.690445 2.416083 2.489808 2.934034 16 C 3.610180 2.338424 3.610615 2.803388 3.144930 17 C 4.718622 1.343088 3.998910 4.128312 4.360624 18 C 5.634617 2.403332 3.561582 5.046335 5.314182 19 C 5.835983 3.590956 2.340164 4.873541 5.120588 20 C 5.123126 4.060934 1.350458 3.804173 4.059291 21 C 2.868389 4.870645 3.230873 2.398969 3.203998 22 C 1.742294 5.011695 4.644794 2.913013 3.868946 23 C 1.714274 6.001468 7.035598 4.523171 5.440921 24 C 2.542552 6.113053 6.605226 4.952456 5.915559 25 C 3.989084 7.098328 7.638289 6.409275 7.373841 26 C 4.705119 8.064027 8.986050 7.374993 8.331390 27 C 6.080357 9.112172 10.017961 8.709443 9.670721 28 C 6.766173 9.307423 9.884474 9.180406 10.144519 29 C 6.299507 8.495549 8.683355 8.434125 9.384236 30 C 4.982971 7.362021 7.477412 7.048902 7.998228 31 C 8.197000 10.550391 11.135454 10.608516 11.572080 32 H 7.362775 6.720651 5.450780 4.593382 3.650788 33 H 7.418109 7.265866 2.765468 4.940112 4.603238 34 H 3.020856 2.591360 4.491312 2.425980 2.778316 35 H 6.274912 2.662883 4.490538 6.025566 6.337815 36 H 3.733390 5.616200 3.004861 3.326092 4.055622 37 H 2.445907 6.601682 8.074301 5.293798 6.157398 38 H 4.432404 8.172550 9.342239 7.230553 8.160371 39 H 6.777057 9.925856 11.039231 9.501154 10.452919 40 H 7.123179 8.900213 8.808610 9.049961 9.979016 41 H 4.920203 6.863797 6.539481 6.602160 7.519554 42 H 5.271092 6.507949 2.255736 3.352237 3.524675 43 H 4.699072 6.964015 3.829172 2.596427 2.699487 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175149 6.619199 6.149926 0.000000 10 N 15.668701 14.236180 13.682716 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402978 12 C 1.323061 2.200114 1.340256 7.189611 14.597787 13 C 3.609666 2.432576 1.452942 4.916525 12.379617 14 C 4.478745 2.870023 2.437647 3.778854 11.382427 15 C 4.913454 3.728935 3.282255 3.579534 10.929453 16 C 5.530372 4.205555 4.195342 3.980794 11.040916 17 C 6.108871 5.151345 5.126001 4.764325 11.229116 18 C 6.373883 5.821751 5.496606 5.025711 11.067583 19 C 5.639623 5.341302 4.740251 4.988503 11.295447 20 C 4.749667 4.256179 3.530705 4.471246 11.374463 21 C 5.772046 4.328657 3.757658 2.408992 9.955200 22 C 7.079476 5.392762 5.045892 1.301639 8.877445 23 C 9.190767 7.256625 7.183431 2.307229 7.767358 24 C 9.294701 7.566480 7.257184 1.377042 6.865471 25 C 10.620214 8.979681 8.586984 2.459619 5.389694 26 C 11.800624 10.040460 9.745577 3.737151 4.831699 27 C 13.033127 11.342321 10.983101 4.876845 3.509230 28 C 13.203849 11.689782 11.194419 5.074749 2.595180 29 C 12.168903 10.801825 10.209784 4.229916 3.509901 30 C 10.843298 9.428394 8.869427 2.846415 4.832565 31 C 14.561416 13.095680 12.565203 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556621 16.150034 33 H 2.150959 3.228113 2.128696 7.337068 14.521066 34 H 5.849679 4.197005 4.458626 4.079588 11.144190 35 H 7.404780 6.902259 6.580432 5.470598 10.794016 36 H 6.019961 4.874823 4.031711 2.575209 9.733824 37 H 10.052291 8.035297 8.076490 3.350153 7.730069 38 H 11.846862 9.955575 9.788748 4.091099 5.632997 39 H 13.944171 12.180116 11.881836 5.839024 3.491786 40 H 12.482381 11.275147 10.588592 4.862778 3.493093 41 H 10.065204 8.802947 8.150301 2.480571 5.648540 42 H 3.934048 3.307953 2.069108 4.966079 12.169209 43 H 4.155827 2.792450 2.085175 5.146335 12.506308 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612949 1.517824 0.000000 15 C 4.648301 4.115886 2.694935 1.576177 0.000000 16 C 5.027082 5.030193 3.891595 2.589792 1.477063 17 C 5.737475 5.718914 4.986137 3.826822 2.449091 18 C 6.304451 5.854501 5.307240 4.375572 2.812552 19 C 5.799489 4.950685 4.520049 3.903509 2.440593 20 C 4.869295 3.899459 3.187469 2.689088 1.467800 21 C 5.471857 4.787250 2.599107 1.467586 1.586036 22 C 6.607363 6.172975 3.887437 2.619800 2.679882 23 C 8.505730 8.405350 6.089170 4.793031 4.887760 24 C 8.792852 8.376999 6.049968 4.835028 4.714246 25 C 10.190600 9.648031 7.335083 6.190037 5.939853 26 C 11.280836 10.866057 8.499030 7.333467 7.180817 27 C 12.570754 12.058857 9.709657 8.584824 8.346725 28 C 12.874731 12.167456 9.904961 8.852591 8.465657 29 C 11.940609 11.100751 8.933451 7.939705 7.450652 30 C 10.577309 9.797481 7.604981 6.570285 6.121339 31 C 14.269989 13.503944 11.266839 10.247657 9.819883 32 H 1.080236 3.137226 4.463162 4.871249 5.415292 33 H 3.151148 1.079554 2.875935 4.062159 4.426032 34 H 5.111408 5.455372 4.160072 2.758439 2.217991 35 H 7.357931 6.902353 6.352154 5.383922 3.811580 36 H 5.944013 4.883080 2.756833 2.175855 2.211829 37 H 9.280394 9.329738 7.031202 5.733945 5.865829 38 H 11.216996 10.979256 8.583633 7.387441 7.379617 39 H 13.424738 12.994869 10.614511 9.476347 9.296451 40 H 12.362277 11.380579 9.328240 8.420029 7.829788 41 H 9.898656 8.991822 6.910755 5.949475 5.391917 42 H 4.146412 2.666620 1.086123 2.177527 2.913915 43 H 3.904324 3.175798 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781828 2.387768 1.353004 0.000000 20 C 2.439716 2.728370 2.347079 1.338353 0.000000 21 C 2.639227 3.739879 4.070969 3.655335 2.644568 22 C 3.098712 4.144585 4.660771 4.595728 3.858134 23 C 4.749015 5.604989 6.334499 6.635172 6.124402 24 C 4.811405 5.542674 5.966613 6.145828 5.721627 25 C 6.043969 6.588939 6.820178 7.023078 6.761759 26 C 7.161149 7.706997 8.047633 8.346264 8.090309 27 C 8.347445 8.780947 8.986884 9.287730 9.134588 28 C 8.575607 8.889858 8.868634 9.090887 9.046429 29 C 7.677629 7.950260 7.780247 7.900448 7.887829 30 C 6.370754 6.749001 6.679517 6.776610 6.657965 31 C 9.930867 10.168251 10.061457 10.287610 10.318190 32 H 5.552584 6.185624 6.878982 6.532078 5.709919 33 H 5.514328 6.117253 6.007288 4.923626 3.922200 34 H 1.082048 2.112145 3.396918 3.863785 3.430030 35 H 3.309499 2.182003 1.088730 2.160649 3.326698 36 H 3.478096 4.393594 4.389308 3.711918 2.709434 37 H 5.579439 6.380679 7.197262 7.603379 7.135741 38 H 7.264150 7.900880 8.421301 8.772887 8.435987 39 H 9.232949 9.676695 9.953530 10.304668 10.143028 40 H 8.135354 8.303529 7.946627 7.991620 8.076167 41 H 5.778299 6.116230 5.891926 5.864614 5.767110 42 H 4.308444 5.250512 5.277287 4.279116 2.972928 43 H 4.677028 5.874030 6.294268 5.557451 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889247 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093734 4.721153 3.028611 2.508382 1.400587 27 C 7.279502 5.973869 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209332 4.270314 2.794514 29 C 6.492417 5.521796 4.950469 3.765377 2.422025 30 C 5.132773 4.136955 3.768389 2.486258 1.400036 31 C 8.829587 7.727410 6.620469 5.705550 4.229765 32 H 6.297053 7.320486 9.048922 9.455297 10.881071 33 H 5.004240 6.457194 8.793362 8.604245 9.780488 34 H 2.955122 3.066155 4.302765 4.668350 5.993444 35 H 4.916753 5.316833 6.744168 6.290528 6.954575 36 H 1.085129 2.129933 4.480062 3.913369 4.952056 37 H 4.931858 3.482863 1.080094 2.211295 2.943434 38 H 6.288313 4.840446 2.737644 2.738091 2.162679 39 H 8.220293 6.865255 5.071066 4.653252 3.404501 40 H 6.953428 6.157561 5.889794 4.632796 3.404733 41 H 4.484238 3.744115 4.035087 2.678957 2.147580 42 H 2.758803 4.154202 6.486342 6.218792 7.371940 43 H 3.081957 4.118637 6.094779 6.157262 7.448083 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914073 13.229638 13.601020 12.716247 11.343644 33 H 11.051744 12.176309 12.170684 11.035434 9.787387 34 H 6.966157 8.225460 8.627751 7.874562 6.549000 35 H 8.135639 8.953996 8.743216 7.664240 6.696414 36 H 6.254271 7.324226 7.326283 6.256829 4.969241 37 H 2.922790 4.252807 5.282602 5.303612 4.304187 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612760 9.734906 9.782075 8.715198 7.447391 43 H 8.515110 9.743141 10.027328 9.145529 7.828123 31 32 33 34 35 31 C 0.000000 32 H 15.008781 0.000000 33 H 13.459420 4.166778 0.000000 34 H 10.014501 5.505068 6.080301 0.000000 35 H 9.845721 7.895455 7.002137 4.191046 0.000000 36 H 8.644333 6.866967 4.866066 3.964627 5.170740 37 H 6.622287 9.745368 9.771673 5.007319 7.547352 38 H 4.583020 11.782022 11.258131 6.909672 8.579274 39 H 2.675573 14.046866 13.148580 9.030540 9.907978 40 H 2.676266 13.178800 11.221723 8.456123 7.752674 41 H 4.596074 10.709183 8.915600 6.112013 5.939277 42 H 11.090701 5.195540 2.573252 4.784618 6.269203 43 H 11.391900 4.810915 3.530573 4.754607 7.325200 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591042 2.279952 0.000000 39 H 8.313203 4.706320 2.453946 0.000000 40 H 6.588384 6.321210 4.956457 4.302970 0.000000 41 H 4.192272 4.776096 4.296114 4.955309 2.475528 42 H 2.492069 7.491973 8.824292 10.689301 8.994967 43 H 3.226168 6.971180 8.516651 10.593752 9.603717 41 42 43 41 H 0.000000 42 H 6.655179 0.000000 43 H 7.230217 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257177 0.0643488 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7250117548 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6908680947 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1972. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1797 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1972. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1946 1823. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001250 -0.000000296 -0.000000156 2 9 -0.000000251 -0.000001775 -0.000000054 3 9 -0.000001160 0.000001204 0.000000203 4 8 0.000001176 0.000000706 -0.000000087 5 1 0.000001310 0.000000747 -0.000000077 6 7 0.000000073 0.000002105 -0.000000066 7 7 0.000001111 0.000001446 -0.000000061 8 7 0.000000312 0.000001869 0.000000057 9 7 0.000000039 -0.000000141 -0.000000029 10 7 -0.000001131 -0.000001903 0.000000128 11 6 0.000000757 0.000001561 0.000000034 12 6 -0.000000192 0.000002008 0.000000100 13 6 0.000000246 0.000001745 -0.000000049 14 6 0.000000312 0.000000750 -0.000000020 15 6 -0.000000279 0.000000408 -0.000000180 16 6 0.000000084 -0.000000460 0.000000093 17 6 -0.000000411 -0.000001003 0.000000082 18 6 -0.000001354 -0.000001129 0.000000086 19 6 -0.000001375 0.000000118 0.000000021 20 6 -0.000001103 0.000000156 0.000000180 21 6 0.000000079 0.000000499 0.000000091 22 6 0.000000449 0.000000077 0.000000037 23 6 0.000001290 -0.000000714 -0.000000188 24 6 0.000000459 -0.000000537 -0.000000021 25 6 0.000000136 -0.000000815 -0.000000040 26 6 0.000000556 -0.000001215 -0.000000109 27 6 0.000000239 -0.000001297 0.000000017 28 6 -0.000000537 -0.000001419 0.000000081 29 6 -0.000001008 -0.000001131 0.000000226 30 6 -0.000000621 -0.000000869 0.000000031 31 6 -0.000000820 -0.000001811 -0.000000182 32 1 0.000001181 0.000001437 -0.000000082 33 1 -0.000000702 0.000002442 0.000000116 34 1 0.000000645 -0.000000632 -0.000000061 35 1 -0.000001650 -0.000001366 0.000000040 36 1 -0.000000439 0.000000951 0.000000039 37 1 0.000001642 -0.000001077 -0.000000156 38 1 0.000001159 -0.000001290 -0.000000139 39 1 0.000000600 -0.000001765 -0.000000117 40 1 -0.000001553 -0.000001038 0.000000108 41 1 -0.000000971 -0.000000520 0.000000053 42 1 -0.000000310 0.000001930 0.000000058 43 1 0.000000761 0.000002046 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002442 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 0.000000297 RMS 0.000000081 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 68 DE= 2.27D-12 DEPred=-1.43D-11 R=-1.59D-01 Trust test=-1.59D-01 RLast= 5.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00048 0.00171 0.00351 0.01022 0.01093 Eigenvalues --- 0.01233 0.01452 0.01501 0.01597 0.01802 Eigenvalues --- 0.01885 0.01891 0.01984 0.02032 0.02093 Eigenvalues --- 0.02100 0.02151 0.02158 0.02180 0.02189 Eigenvalues --- 0.02203 0.02212 0.02227 0.02277 0.02397 Eigenvalues --- 0.02467 0.02513 0.02532 0.02587 0.02699 Eigenvalues --- 0.02884 0.03294 0.05039 0.05215 0.05378 Eigenvalues --- 0.05686 0.06237 0.06522 0.06852 0.07089 Eigenvalues --- 0.07800 0.08420 0.09234 0.10269 0.12338 Eigenvalues --- 0.13048 0.15542 0.15844 0.15960 0.15989 Eigenvalues --- 0.16001 0.16008 0.16013 0.16131 0.16296 Eigenvalues --- 0.16776 0.17727 0.18507 0.20767 0.21050 Eigenvalues --- 0.22030 0.22799 0.22953 0.23080 0.23898 Eigenvalues --- 0.23926 0.24363 0.24689 0.24756 0.24974 Eigenvalues --- 0.25025 0.25382 0.25718 0.26015 0.28186 Eigenvalues --- 0.29342 0.30393 0.30641 0.31612 0.32512 Eigenvalues --- 0.33053 0.33363 0.34434 0.34914 0.35059 Eigenvalues --- 0.35140 0.35222 0.35299 0.35376 0.35413 Eigenvalues --- 0.35455 0.35594 0.35611 0.35763 0.35897 Eigenvalues --- 0.36002 0.36376 0.36510 0.40463 0.41713 Eigenvalues --- 0.42513 0.42580 0.44457 0.45830 0.46646 Eigenvalues --- 0.46747 0.47897 0.48366 0.49206 0.50151 Eigenvalues --- 0.51071 0.51480 0.52291 0.53180 0.53563 Eigenvalues --- 0.56658 0.56696 0.57755 0.58632 0.63108 Eigenvalues --- 0.64372 0.66891 1.28750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.68315114D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45440 0.54560 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 -0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 -0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 0.00000 -0.00000 0.00000 0.00000 2.06517 R21 2.97854 -0.00000 0.00000 0.00001 0.00001 2.97855 R22 2.77334 -0.00000 -0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 -0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 0.00000 -0.00000 0.00000 2.78910 R37 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 -0.00000 0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 -0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 0.00000 -0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27728 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 -0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 -0.00000 -0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 0.00000 -0.00000 0.00000 -0.00000 2.00804 A24 2.11435 -0.00000 0.00000 -0.00000 -0.00000 2.11435 A25 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11270 A26 2.02454 0.00000 0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09335 A31 2.09809 0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00000 0.00001 2.04220 A38 2.06090 -0.00000 -0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 -0.00000 -0.00001 -0.00001 2.11885 A41 2.05895 -0.00000 -0.00000 -0.00000 -0.00000 2.05894 A42 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 0.00001 0.00001 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12946 -0.00000 0.00000 -0.00000 0.00000 2.12946 A47 1.92664 -0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 -0.00000 0.00000 0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 -0.00000 0.00000 -0.00000 0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 -0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 -0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 0.00000 -0.00000 2.07312 A64 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 0.00000 -0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 -0.00000 0.00000 -0.00000 2.09559 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 0.00000 -0.00000 0.00000 3.12291 D5 -0.84934 0.00000 0.00000 0.00001 0.00001 -0.84933 D6 1.68032 -0.00000 0.00000 0.00001 0.00001 1.68033 D7 2.90251 0.00000 0.00000 0.00001 0.00001 2.90252 D8 -0.00796 0.00000 -0.00000 0.00000 0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11802 -0.00000 -0.00000 -0.00001 -0.00001 3.11801 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 -0.00000 -0.00000 3.13526 D18 -3.11981 0.00000 0.00000 0.00001 0.00001 -3.11980 D19 0.01966 -0.00000 0.00000 0.00001 0.00001 0.01967 D20 -0.84166 -0.00000 -0.00000 -0.00002 -0.00003 -0.84169 D21 -2.99532 -0.00000 -0.00000 -0.00002 -0.00003 -2.99534 D22 1.21493 -0.00000 -0.00000 -0.00002 -0.00003 1.21490 D23 2.27162 -0.00000 -0.00001 -0.00003 -0.00004 2.27158 D24 0.11796 -0.00000 -0.00001 -0.00003 -0.00004 0.11793 D25 -1.95498 -0.00000 -0.00001 -0.00003 -0.00004 -1.95502 D26 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13043 D28 -0.00254 -0.00000 -0.00000 0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 0.00000 0.00000 -3.13482 D30 1.17678 -0.00000 0.00000 0.00000 0.00000 1.17678 D31 -1.31006 -0.00000 0.00000 0.00000 0.00001 -1.31005 D32 -2.61582 0.00000 0.00000 0.00000 0.00001 -2.61581 D33 -2.99542 -0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 0.00000 0.00001 0.80094 D35 -0.50483 -0.00000 0.00000 0.00000 0.00001 -0.50482 D36 -0.89807 -0.00000 0.00000 0.00000 0.00000 -0.89806 D37 2.89829 -0.00000 0.00000 0.00001 0.00001 2.89830 D38 1.59253 -0.00000 0.00000 0.00000 0.00001 1.59253 D39 -0.03307 0.00000 -0.00000 -0.00000 -0.00001 -0.03307 D40 -2.58384 0.00000 -0.00000 -0.00000 -0.00000 -2.58385 D41 2.44362 0.00000 -0.00000 -0.00001 -0.00001 2.44361 D42 -0.10715 0.00000 -0.00000 -0.00001 -0.00001 -0.10716 D43 0.08074 -0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 0.00000 0.00000 2.67715 D45 -2.39860 -0.00000 0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 -0.00000 0.00000 0.19780 D47 -2.87880 0.00000 0.00000 0.00002 0.00002 -2.87879 D48 0.27920 0.00000 0.00000 0.00001 0.00001 0.27921 D49 -0.25761 0.00000 0.00000 0.00001 0.00002 -0.25759 D50 2.90039 0.00000 0.00000 0.00001 0.00001 2.90041 D51 2.30480 0.00000 0.00000 0.00002 0.00002 2.30482 D52 -0.82039 0.00000 0.00000 0.00002 0.00002 -0.82037 D53 0.02713 -0.00000 -0.00000 -0.00002 -0.00003 0.02710 D54 3.06912 -0.00000 -0.00000 -0.00002 -0.00002 3.06910 D55 -2.54456 -0.00000 -0.00001 -0.00002 -0.00003 -2.54458 D56 0.49743 -0.00000 -0.00000 -0.00001 -0.00002 0.49741 D57 1.18261 -0.00000 -0.00001 -0.00003 -0.00003 1.18258 D58 -2.05859 -0.00000 -0.00000 -0.00002 -0.00002 -2.05861 D59 -0.23421 -0.00000 -0.00000 -0.00001 -0.00001 -0.23422 D60 -2.57215 -0.00000 -0.00000 -0.00001 -0.00001 -2.57215 D61 2.28111 -0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 -0.00000 0.00000 0.00000 0.00000 -0.05682 D63 3.12940 -0.00000 -0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 -0.00000 -0.00000 -0.00000 -0.20669 D65 -0.02878 -0.00000 -0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 0.00000 -0.00000 -0.00000 -0.00001 -2.84725 D68 0.46482 -0.00000 -0.00000 -0.00001 -0.00001 0.46481 D69 0.48524 -0.00000 -0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 -0.00001 -0.00001 -2.48589 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00001 0.00001 2.70799 D73 2.79024 0.00000 0.00000 0.00001 0.00002 2.79026 D74 -0.24872 0.00000 0.00000 0.00001 0.00001 -0.24871 D75 -0.05478 -0.00000 -0.00001 0.00000 -0.00001 -0.05479 D76 3.07014 -0.00000 -0.00001 0.00000 -0.00000 3.07014 D77 1.28102 -0.00000 -0.00001 0.00000 -0.00000 1.28102 D78 -1.87724 -0.00000 -0.00001 0.00001 0.00000 -1.87723 D79 -2.67222 -0.00000 -0.00001 0.00000 -0.00001 -2.67223 D80 0.45271 -0.00000 -0.00001 0.00000 -0.00000 0.45270 D81 0.00751 0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 0.00000 0.00000 -0.00000 -0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 0.00000 -0.00000 -3.12191 D84 0.00956 0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95255 -0.00000 -0.00001 0.00000 -0.00000 -2.95255 D86 0.18961 -0.00000 -0.00001 0.00000 -0.00000 0.18961 D87 0.19959 -0.00000 -0.00001 0.00000 -0.00000 0.19958 D88 -2.94144 -0.00000 -0.00001 0.00000 -0.00000 -2.94144 D89 -3.13207 -0.00000 -0.00000 0.00000 0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 0.00000 0.00000 0.02179 D91 0.00896 0.00000 -0.00000 0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 0.00000 0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 -0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 -0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 -0.00000 0.00000 -0.00437 D105 0.00335 0.00000 -0.00000 0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 -0.00000 0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 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 0.000019 0.000004 NO Predicted change in Energy=-3.587428D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721788 5.243769 7.310620 2 9 0 -1.084162 8.017431 3.886551 3 9 0 3.937991 9.708420 4.055896 4 8 0 3.114099 5.633791 4.849465 5 1 0 3.284148 5.418549 3.910724 6 7 0 5.213013 7.482217 0.928345 7 7 0 4.354780 6.046524 2.436339 8 7 0 4.959646 7.083868 3.063292 9 7 0 2.065430 7.505616 8.473210 10 7 0 -0.534346 9.408718 15.377015 11 6 0 4.530789 6.334512 1.159235 12 6 0 5.460276 7.926996 2.149624 13 6 0 4.959979 7.156847 4.514400 14 6 0 3.561065 6.918541 5.052954 15 6 0 2.448741 8.030807 4.953222 16 6 0 1.090571 7.559628 4.613998 17 6 0 0.150194 8.435688 4.211069 18 6 0 0.392188 9.854501 4.357256 19 6 0 1.681694 10.263482 4.334094 20 6 0 2.691155 9.395237 4.469485 21 6 0 3.116197 7.540177 6.305738 22 6 0 2.334976 6.873595 7.367698 23 6 0 1.062583 5.467383 8.877202 24 6 0 1.343713 6.721204 9.345028 25 6 0 0.941888 7.282063 10.649767 26 6 0 0.408180 6.470603 11.658891 27 6 0 0.024737 7.012437 12.875023 28 6 0 0.177402 8.385441 13.100773 29 6 0 0.716123 9.205947 12.103695 30 6 0 1.093965 8.652879 10.890257 31 6 0 -0.216151 8.951370 14.359655 32 1 0 4.154096 5.693278 0.375762 33 1 0 5.983886 8.833319 2.413909 34 1 0 0.855416 6.507563 4.707204 35 1 0 -0.445382 10.491023 4.637700 36 1 0 3.761024 8.313038 6.711187 37 1 0 0.503639 4.675717 9.354118 38 1 0 0.298319 5.402912 11.505214 39 1 0 -0.386212 6.376955 13.651025 40 1 0 0.835001 10.268811 12.280755 41 1 0 1.511547 9.282073 10.113528 42 1 0 5.357483 8.124355 4.806944 43 1 0 5.603529 6.368713 4.913135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224060 0.000000 3 F 5.952973 5.301900 0.000000 4 O 2.854458 4.922839 4.232156 0.000000 5 H 3.745772 5.083002 4.341840 0.977998 0.000000 6 N 7.611356 6.977955 4.045150 4.816357 4.107777 7 N 5.597828 5.964032 4.025687 2.744597 1.927283 8 N 5.648847 6.170649 2.986187 2.949437 2.509725 9 N 2.566253 5.587426 5.279346 4.211290 5.163080 10 N 9.354340 11.587439 12.176180 11.763951 12.727065 11 C 6.849798 6.465149 4.486124 4.014451 3.156548 12 C 6.914613 6.771615 3.020712 4.248820 3.758898 13 C 4.686640 6.137300 2.786613 2.416452 2.488878 14 C 3.359294 4.913878 2.986573 1.375416 1.905610 15 C 3.722010 3.690443 2.416080 2.489809 2.934041 16 C 3.610181 2.338424 3.610621 2.803384 3.144932 17 C 4.718630 1.343088 3.998916 4.128306 4.360620 18 C 5.634629 2.403331 3.561583 5.046331 5.314179 19 C 5.835994 3.590961 2.340163 4.873544 5.120594 20 C 5.123124 4.060934 1.350459 3.804174 4.059298 21 C 2.868389 4.870653 3.230853 2.398967 3.203998 22 C 1.742294 5.011712 4.644773 2.913013 3.868947 23 C 1.714274 6.001488 7.035578 4.523172 5.440923 24 C 2.542552 6.113081 6.605199 4.952457 5.915561 25 C 3.989084 7.098362 7.638257 6.409275 7.373843 26 C 4.705120 8.064059 8.986020 7.374994 8.331392 27 C 6.080358 9.112206 10.017928 8.709444 9.670723 28 C 6.766173 9.307463 9.884437 9.180406 10.144521 29 C 6.299507 8.495591 8.683317 8.434124 9.384238 30 C 4.982971 7.362060 7.477375 7.048901 7.998229 31 C 8.197000 10.550432 11.135415 10.608516 11.572082 32 H 7.362774 6.720616 5.450822 4.593381 3.650787 33 H 7.418094 7.265787 2.765431 4.940100 4.603227 34 H 3.020852 2.591359 4.491320 2.425977 2.778321 35 H 6.274934 2.662878 4.490537 6.025566 6.337814 36 H 3.733392 5.616207 3.004826 3.326091 4.055622 37 H 2.445906 6.601702 8.074282 5.293800 6.157400 38 H 4.432405 8.172576 9.342213 7.230555 8.160373 39 H 6.777058 9.925889 11.039199 9.501155 10.452921 40 H 7.123179 8.900256 8.808569 9.049960 9.979017 41 H 4.920202 6.863838 6.539442 6.602158 7.519555 42 H 5.271095 6.507945 2.255725 3.352236 3.524672 43 H 4.699079 6.964005 3.829167 2.596425 2.699476 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175134 6.619206 6.149924 0.000000 10 N 15.668683 14.236186 13.682713 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806645 15.402974 12 C 1.323061 2.200114 1.340256 7.189595 14.597769 13 C 3.609666 2.432575 1.452942 4.916526 12.379618 14 C 4.478735 2.870030 2.437645 3.778853 11.382425 15 C 4.913430 3.728949 3.282251 3.579535 10.929451 16 C 5.530332 4.205561 4.195328 3.980802 11.040925 17 C 6.108808 5.151341 5.125977 4.764348 11.229147 18 C 6.373815 5.821747 5.496582 5.025741 11.067623 19 C 5.639573 5.341310 4.740238 4.988523 11.295466 20 C 4.749641 4.256196 3.530702 4.471243 11.374456 21 C 5.772032 4.328665 3.757656 2.408992 9.955199 22 C 7.079462 5.392769 5.045891 1.301639 8.877445 23 C 9.190754 7.256631 7.183430 2.307229 7.767359 24 C 9.294686 7.566486 7.257183 1.377042 6.865472 25 C 10.620199 8.979688 8.586982 2.459618 5.389694 26 C 11.800611 10.040466 9.745576 3.737151 4.831700 27 C 13.033113 11.342327 10.983100 4.876844 3.509231 28 C 13.203833 11.689789 11.194416 5.074749 2.595180 29 C 12.168884 10.801832 10.209780 4.229915 3.509902 30 C 10.843280 9.428401 8.869423 2.846414 4.832565 31 C 14.561399 13.095687 12.565200 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556621 16.150034 33 H 2.150959 3.228113 2.128696 7.337045 14.521038 34 H 5.849648 4.197015 4.458618 4.079588 11.144191 35 H 7.404706 6.902254 6.580410 5.470646 10.794081 36 H 6.019950 4.874829 4.031710 2.575208 9.733822 37 H 10.052279 8.035302 8.076490 3.350152 7.730071 38 H 11.846852 9.955582 9.788750 4.091099 5.632997 39 H 13.944158 12.180123 11.881836 5.839024 3.491786 40 H 12.482360 11.275153 10.588587 4.862777 3.493093 41 H 10.065184 8.802953 8.150295 2.480570 5.648541 42 H 3.934049 3.307954 2.069108 4.966081 12.169209 43 H 4.155834 2.792437 2.085174 5.146341 12.506315 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536847 0.000000 14 C 4.054936 3.612936 1.517824 0.000000 15 C 4.648298 4.115858 2.694938 1.576181 0.000000 16 C 5.027067 5.030152 3.891591 2.589791 1.477061 17 C 5.737443 5.718855 4.986129 3.826820 2.449090 18 C 6.304417 5.854437 5.307235 4.375572 2.812551 19 C 5.799472 4.950633 4.520050 3.903514 2.440598 20 C 4.869296 3.899426 3.187471 2.689089 1.467800 21 C 5.471854 4.787235 2.599109 1.467585 1.586038 22 C 6.607360 6.172961 3.887439 2.619800 2.679883 23 C 8.505727 8.405338 6.089173 4.793031 4.887760 24 C 8.792849 8.376985 6.049970 4.835028 4.714246 25 C 10.190596 9.648015 7.335084 6.190036 5.939852 26 C 11.280833 10.866044 8.499033 7.333467 7.180816 27 C 12.570751 12.058843 9.709659 8.584824 8.346724 28 C 12.874727 12.167440 9.904962 8.852590 8.465656 29 C 11.940604 11.100732 8.933450 7.939703 7.450650 30 C 10.577305 9.797461 7.604981 6.570283 6.121338 31 C 14.269985 13.503927 11.266840 10.247655 9.819882 32 H 1.080236 3.137227 4.463161 4.871251 5.415295 33 H 3.151148 1.079554 2.875936 4.062142 4.425990 34 H 5.111399 5.455341 4.160070 2.758439 2.217990 35 H 7.357892 6.902286 6.352154 5.383928 3.811583 36 H 5.944011 4.883067 2.756836 2.175854 2.211828 37 H 9.280391 9.329727 7.031205 5.733946 5.865828 38 H 11.216994 10.979247 8.583638 7.387442 7.379617 39 H 13.424736 12.994856 10.614515 9.476347 9.296449 40 H 12.362272 11.380557 9.328239 8.420026 7.829787 41 H 9.898651 8.991800 6.910753 5.949472 5.391916 42 H 4.146413 2.666621 1.086123 2.177527 2.913920 43 H 3.904319 3.175809 1.092841 2.119793 3.566070 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412487 1.446707 0.000000 19 C 2.781833 2.387772 1.353006 0.000000 20 C 2.439716 2.728369 2.347076 1.338354 0.000000 21 C 2.639228 3.739887 4.070983 3.655348 2.644567 22 C 3.098718 4.144601 4.660793 4.595744 3.858132 23 C 4.749019 5.605006 6.334520 6.635186 6.124398 24 C 4.811412 5.542697 5.966643 6.145846 5.721624 25 C 6.043977 6.588965 6.820213 7.023097 6.761754 26 C 7.161156 7.707021 8.047664 8.346282 8.090304 27 C 8.347452 8.780973 8.986918 9.287748 9.134582 28 C 8.575616 8.889887 8.868673 9.090907 9.046423 29 C 7.677639 7.950291 7.780288 7.900469 7.887823 30 C 6.370764 6.749032 6.679558 6.776632 6.657959 31 C 9.930876 10.168281 10.061497 10.287630 10.318184 32 H 5.552576 6.185599 6.878955 6.532070 5.709927 33 H 5.514274 6.117178 6.007203 4.923549 3.922145 34 H 1.082048 2.112145 3.396916 3.863790 3.430031 35 H 3.309499 2.182000 1.088730 2.160649 3.326696 36 H 3.478096 4.393601 4.389322 3.711929 2.709428 37 H 5.579442 6.380695 7.197282 7.603392 7.135737 38 H 7.264155 7.900900 8.421328 8.772903 8.435983 39 H 9.232956 9.676719 9.953562 10.304685 10.143022 40 H 8.135364 8.303561 7.946671 7.991642 8.076161 41 H 5.778310 6.116263 5.891970 5.864637 5.767105 42 H 4.308444 5.250510 5.277289 4.279121 2.972932 43 H 4.677025 5.874024 6.294267 5.557455 4.223576 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864651 3.588805 2.539609 1.475930 0.000000 26 C 6.093734 4.721153 3.028611 2.508383 1.400587 27 C 7.279502 5.973869 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209333 4.270314 2.794514 29 C 6.492415 5.521796 4.950470 3.765377 2.422025 30 C 5.132772 4.136954 3.768390 2.486257 1.400036 31 C 8.829586 7.727411 6.620469 5.705550 4.229765 32 H 6.297054 7.320486 9.048921 9.455296 10.881071 33 H 5.004217 6.457173 8.793345 8.604223 9.780465 34 H 2.955120 3.066154 4.302763 4.668350 5.993445 35 H 4.916776 5.316867 6.744204 6.290576 6.954631 36 H 1.085129 2.129934 4.480063 3.913368 4.952055 37 H 4.931858 3.482863 1.080094 2.211295 2.943435 38 H 6.288314 4.840446 2.737645 2.738091 2.162679 39 H 8.220292 6.865255 5.071066 4.653253 3.404501 40 H 6.953426 6.157561 5.889794 4.632796 3.404733 41 H 4.484235 3.744114 4.035087 2.678957 2.147580 42 H 2.758806 4.154204 6.486345 6.218794 7.371941 43 H 3.081962 4.118643 6.094786 6.157269 7.448090 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914073 13.229638 13.601020 12.716247 11.343644 33 H 11.051725 12.176288 12.170657 11.035404 9.787357 34 H 6.966157 8.225460 8.627753 7.874564 6.549002 35 H 8.135692 8.954053 8.743280 7.664307 6.696479 36 H 6.254271 7.324226 7.326281 6.256825 4.969238 37 H 2.922791 4.252808 5.282604 5.303613 4.304188 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612762 9.734909 9.782075 8.715197 7.447391 43 H 8.515119 9.743149 10.027335 9.145534 7.828127 31 32 33 34 35 31 C 0.000000 32 H 15.008781 0.000000 33 H 13.459393 4.166778 0.000000 34 H 10.014503 5.505065 6.080259 0.000000 35 H 9.845786 7.895421 7.002051 4.191046 0.000000 36 H 8.644331 6.866969 4.866046 3.964624 5.170766 37 H 6.622289 9.745366 9.771657 5.007316 7.547386 38 H 4.583020 11.782022 11.258117 6.909670 8.579319 39 H 2.675574 14.046866 13.148561 9.030539 9.908032 40 H 2.676266 13.178800 11.221689 8.456127 7.752745 41 H 4.596075 10.709183 8.915567 6.112017 5.939345 42 H 11.090701 5.195541 2.573252 4.784618 6.269211 43 H 11.391907 4.810907 3.530593 4.754605 7.325205 36 37 38 39 40 36 H 0.000000 37 H 5.552095 0.000000 38 H 6.591044 2.279952 0.000000 39 H 8.313204 4.706321 2.453946 0.000000 40 H 6.588380 6.321211 4.956457 4.302970 0.000000 41 H 4.192267 4.776096 4.296114 4.955309 2.475528 42 H 2.492072 7.491976 8.824297 10.689304 8.994965 43 H 3.226177 6.971187 8.516662 10.593762 9.603720 41 42 43 41 H 0.000000 42 H 6.655176 0.000000 43 H 7.230219 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257176 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7251811574 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6910374895 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000003 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3327 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3243 239. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001381 -0.000000327 -0.000000079 2 9 -0.000000141 -0.000001688 0.000000007 3 9 -0.000001111 0.000001101 -0.000000006 4 8 0.000001239 0.000000726 -0.000000229 5 1 0.000001267 0.000000830 0.000000056 6 7 0.000000312 0.000002040 0.000000048 7 7 0.000000766 0.000001418 -0.000000018 8 7 0.000000370 0.000001728 -0.000000040 9 7 0.000000031 -0.000000033 0.000000008 10 7 -0.000001179 -0.000001873 0.000000121 11 6 0.000000785 0.000001675 0.000000057 12 6 -0.000000174 0.000002193 -0.000000170 13 6 0.000000272 0.000001857 0.000000049 14 6 0.000000145 0.000000490 0.000000080 15 6 0.000000085 0.000000434 0.000000154 16 6 -0.000000083 -0.000000506 -0.000000083 17 6 -0.000000558 -0.000001268 -0.000000035 18 6 -0.000001124 -0.000000498 0.000000060 19 6 -0.000001698 -0.000000467 0.000000165 20 6 -0.000001120 0.000000478 0.000000135 21 6 0.000000174 0.000000750 -0.000000199 22 6 0.000000294 0.000000077 -0.000000022 23 6 0.000001193 -0.000000752 -0.000000096 24 6 0.000000446 -0.000000660 -0.000000038 25 6 0.000000125 -0.000000902 -0.000000064 26 6 0.000000575 -0.000001288 -0.000000040 27 6 0.000000229 -0.000001574 -0.000000018 28 6 -0.000000545 -0.000001353 0.000000054 29 6 -0.000000952 -0.000001012 0.000000011 30 6 -0.000000650 -0.000000703 0.000000075 31 6 -0.000000790 -0.000001835 -0.000000095 32 1 0.000001157 0.000001441 -0.000000015 33 1 -0.000000640 0.000002330 0.000000130 34 1 0.000000669 -0.000000684 -0.000000079 35 1 -0.000001657 -0.000001478 0.000000151 36 1 -0.000000402 0.000000844 0.000000120 37 1 0.000001671 -0.000001025 -0.000000157 38 1 0.000001212 -0.000001242 -0.000000107 39 1 0.000000638 -0.000001767 -0.000000105 40 1 -0.000001599 -0.000001022 0.000000096 41 1 -0.000001018 -0.000000530 0.000000095 42 1 -0.000000267 0.000001952 0.000000067 43 1 0.000000672 0.000002121 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002330 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 0.000000206 RMS 0.000000056 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 69 DE= -3.41D-11 DEPred=-3.59D-11 R= 9.51D-01 Trust test= 9.51D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00141 0.00215 0.00233 0.00881 0.01087 Eigenvalues --- 0.01197 0.01348 0.01494 0.01598 0.01803 Eigenvalues --- 0.01888 0.01891 0.01949 0.02015 0.02092 Eigenvalues --- 0.02100 0.02119 0.02152 0.02158 0.02188 Eigenvalues --- 0.02201 0.02212 0.02225 0.02272 0.02355 Eigenvalues --- 0.02467 0.02513 0.02554 0.02558 0.02674 Eigenvalues --- 0.02828 0.03296 0.04387 0.05189 0.05420 Eigenvalues --- 0.05709 0.06266 0.06538 0.06899 0.06977 Eigenvalues --- 0.07552 0.08427 0.09073 0.10186 0.12255 Eigenvalues --- 0.13051 0.15139 0.15803 0.15921 0.15960 Eigenvalues --- 0.15997 0.16001 0.16010 0.16021 0.16187 Eigenvalues --- 0.16664 0.17596 0.18517 0.20642 0.20994 Eigenvalues --- 0.22019 0.22459 0.22812 0.23014 0.23841 Eigenvalues --- 0.23909 0.24279 0.24445 0.24692 0.24968 Eigenvalues --- 0.25005 0.25384 0.25668 0.26006 0.27832 Eigenvalues --- 0.29143 0.30004 0.30490 0.31648 0.32615 Eigenvalues --- 0.33212 0.33346 0.34241 0.34875 0.35049 Eigenvalues --- 0.35088 0.35169 0.35288 0.35376 0.35411 Eigenvalues --- 0.35449 0.35522 0.35669 0.35752 0.35883 Eigenvalues --- 0.36010 0.36257 0.36538 0.40177 0.41595 Eigenvalues --- 0.42257 0.42565 0.44463 0.45820 0.46339 Eigenvalues --- 0.46670 0.47854 0.48403 0.48675 0.50000 Eigenvalues --- 0.50349 0.51293 0.52104 0.52961 0.53533 Eigenvalues --- 0.56323 0.56663 0.57886 0.58431 0.62971 Eigenvalues --- 0.64385 0.67288 1.28549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-5.35946262D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69426 0.30574 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 -0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 -0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 0.00000 -0.00000 -0.00000 -0.00001 2.97854 R22 2.77333 -0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 -0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 0.00000 -0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 -0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 0.00000 -0.00000 -0.00000 -0.00000 2.27728 A8 1.94944 -0.00000 -0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 0.00000 0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 0.00000 0.00000 1.96232 A19 1.87555 -0.00000 -0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 -0.00000 0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 -0.00000 0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 0.00000 0.00000 -0.00000 -0.00000 2.00804 A24 2.11435 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11270 -0.00000 -0.00000 -0.00000 -0.00000 2.11270 A26 2.02454 -0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 0.00000 -0.00000 -0.00000 2.16551 A28 1.95272 -0.00000 -0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 0.00000 0.00000 2.07616 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A31 2.09809 0.00000 0.00000 -0.00000 0.00000 2.09809 A32 2.08312 -0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 -0.00001 -0.00001 2.04220 A38 2.06090 -0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00001 0.00001 2.11886 A41 2.05894 -0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 -0.00001 -0.00001 2.10810 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 -0.00000 -0.00000 2.02696 A46 2.12946 -0.00000 -0.00000 0.00000 0.00000 2.12946 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 0.00000 0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 0.00000 -0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07705 0.00000 0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 -0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 -0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 0.00000 0.00000 2.09245 A69 2.09371 0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 0.00000 0.00000 3.13246 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 -0.00000 0.00000 0.00000 3.12292 D5 -0.84933 -0.00000 -0.00000 -0.00002 -0.00002 -0.84935 D6 1.68033 0.00000 -0.00000 -0.00001 -0.00002 1.68032 D7 2.90252 0.00000 -0.00000 -0.00001 -0.00002 2.90250 D8 -0.00796 -0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 -0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 -0.00000 0.00000 0.00000 -0.00074 D13 3.11801 0.00000 0.00000 0.00000 0.00001 3.11802 D14 0.00550 0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D17 3.13526 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11980 -0.00000 -0.00000 -0.00001 -0.00001 -3.11981 D19 0.01967 0.00000 -0.00000 -0.00000 -0.00000 0.01967 D20 -0.84169 0.00000 0.00001 0.00002 0.00003 -0.84166 D21 -2.99534 0.00000 0.00001 0.00002 0.00003 -2.99531 D22 1.21490 0.00000 0.00001 0.00002 0.00003 1.21493 D23 2.27158 0.00000 0.00001 0.00003 0.00004 2.27162 D24 0.11793 0.00000 0.00001 0.00003 0.00004 0.11796 D25 -1.95502 0.00000 0.00001 0.00003 0.00004 -1.95498 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 0.00000 0.00000 -3.13043 D28 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13483 D30 1.17678 -0.00000 -0.00000 0.00000 0.00000 1.17678 D31 -1.31005 -0.00000 -0.00000 0.00000 -0.00000 -1.31005 D32 -2.61581 -0.00000 -0.00000 0.00000 -0.00000 -2.61581 D33 -2.99542 0.00000 -0.00000 0.00000 0.00000 -2.99542 D34 0.80094 0.00000 -0.00000 0.00000 -0.00000 0.80094 D35 -0.50482 0.00000 -0.00000 0.00000 -0.00000 -0.50482 D36 -0.89806 0.00000 -0.00000 0.00000 0.00000 -0.89806 D37 2.89830 -0.00000 -0.00000 0.00000 -0.00000 2.89829 D38 1.59253 -0.00000 -0.00000 0.00000 -0.00000 1.59253 D39 -0.03307 0.00000 0.00000 -0.00000 -0.00000 -0.03307 D40 -2.58385 0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44361 0.00000 0.00000 -0.00000 0.00000 2.44361 D42 -0.10716 0.00000 0.00000 0.00000 0.00001 -0.10716 D43 0.08074 0.00000 -0.00000 0.00000 0.00000 0.08075 D44 2.67715 -0.00000 -0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 0.00000 0.00001 0.00001 -2.39859 D46 0.19780 0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87879 -0.00000 -0.00001 -0.00001 -0.00001 -2.87880 D48 0.27921 -0.00000 -0.00000 -0.00001 -0.00001 0.27920 D49 -0.25759 -0.00000 -0.00000 -0.00001 -0.00002 -0.25761 D50 2.90041 -0.00000 -0.00000 -0.00001 -0.00001 2.90039 D51 2.30482 -0.00000 -0.00001 -0.00001 -0.00002 2.30480 D52 -0.82037 0.00000 -0.00001 -0.00001 -0.00002 -0.82038 D53 0.02710 0.00000 0.00001 0.00002 0.00003 0.02713 D54 3.06910 -0.00000 0.00001 0.00001 0.00002 3.06912 D55 -2.54458 0.00000 0.00001 0.00002 0.00003 -2.54456 D56 0.49741 0.00000 0.00001 0.00001 0.00002 0.49743 D57 1.18258 0.00000 0.00001 0.00002 0.00003 1.18261 D58 -2.05861 0.00000 0.00001 0.00001 0.00002 -2.05859 D59 -0.23422 0.00000 0.00000 0.00001 0.00001 -0.23421 D60 -2.57215 -0.00000 0.00000 0.00000 0.00000 -2.57215 D61 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05682 -0.00000 -0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D64 -0.20669 -0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84725 -0.00000 0.00000 0.00000 0.00001 -2.84724 D68 0.46481 0.00000 0.00000 0.00001 0.00001 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48589 0.00000 0.00000 0.00001 0.00001 -2.48588 D71 -0.25182 -0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70799 -0.00000 -0.00000 -0.00000 -0.00001 2.70798 D73 2.79026 -0.00000 -0.00001 -0.00002 -0.00002 2.79023 D74 -0.24871 -0.00000 -0.00000 -0.00001 -0.00001 -0.24872 D75 -0.05479 0.00000 0.00000 -0.00003 -0.00002 -0.05482 D76 3.07014 0.00000 0.00000 -0.00003 -0.00003 3.07011 D77 1.28102 0.00000 0.00000 -0.00003 -0.00003 1.28100 D78 -1.87723 -0.00000 -0.00000 -0.00003 -0.00003 -1.87726 D79 -2.67223 0.00000 0.00000 -0.00002 -0.00002 -2.67224 D80 0.45270 0.00000 0.00000 -0.00002 -0.00002 0.45268 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00752 D82 3.13898 0.00000 0.00000 0.00001 0.00001 3.13899 D83 -3.12191 -0.00000 0.00000 -0.00000 -0.00000 -3.12192 D84 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00956 D85 -2.95255 0.00000 0.00000 -0.00003 -0.00003 -2.95259 D86 0.18961 -0.00000 0.00000 -0.00004 -0.00003 0.18958 D87 0.19958 -0.00000 0.00000 -0.00004 -0.00004 0.19955 D88 -2.94144 -0.00000 0.00000 -0.00004 -0.00004 -2.94147 D89 -3.13207 -0.00000 -0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 0.00000 0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 -0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 -0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 -0.00000 0.00000 0.00000 3.12472 D100 -0.01066 0.00000 -0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 0.00000 0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 0.00000 0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.003091D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721760 5.243789 7.310609 2 9 0 -1.084180 8.017393 3.886522 3 9 0 3.937951 9.708417 4.055836 4 8 0 3.114107 5.633797 4.849474 5 1 0 3.284153 5.418555 3.910733 6 7 0 5.213077 7.482200 0.928359 7 7 0 4.354781 6.046543 2.436351 8 7 0 4.959659 7.083878 3.063306 9 7 0 2.065413 7.505629 8.473207 10 7 0 -0.534290 9.408698 15.377048 11 6 0 4.530822 6.334513 1.159248 12 6 0 5.460326 7.926986 2.149639 13 6 0 4.959974 7.156870 4.514414 14 6 0 3.561057 6.918555 5.052954 15 6 0 2.448723 8.030804 4.953203 16 6 0 1.090557 7.559610 4.613973 17 6 0 0.150171 8.435661 4.211044 18 6 0 0.392152 9.854477 4.357234 19 6 0 1.681653 10.263463 4.334067 20 6 0 2.691126 9.395232 4.469451 21 6 0 3.116170 7.540197 6.305730 22 6 0 2.334951 6.873613 7.367690 23 6 0 1.062558 5.467399 8.877194 24 6 0 1.343697 6.721215 9.345025 25 6 0 0.941885 7.282069 10.649770 26 6 0 0.408143 6.470611 11.658879 27 6 0 0.024714 7.012439 12.875018 28 6 0 0.177430 8.385433 13.100791 29 6 0 0.716184 9.205936 12.103730 30 6 0 1.094011 8.652876 10.890284 31 6 0 -0.216107 8.951356 14.359682 32 1 0 4.154129 5.693279 0.375774 33 1 0 5.983953 8.833300 2.413924 34 1 0 0.855414 6.507542 4.707177 35 1 0 -0.445422 10.490991 4.637687 36 1 0 3.760986 8.313067 6.711179 37 1 0 0.503616 4.675730 9.354110 38 1 0 0.298241 5.402927 11.505183 39 1 0 -0.386262 6.376958 13.651008 40 1 0 0.835102 10.268793 12.280808 41 1 0 1.511619 9.282067 10.113568 42 1 0 5.357465 8.124385 4.806953 43 1 0 5.603527 6.368747 4.913165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224035 0.000000 3 F 5.952979 5.301889 0.000000 4 O 2.854457 4.922847 4.232152 0.000000 5 H 3.745767 5.082999 4.341823 0.977998 0.000000 6 N 7.611366 6.978009 4.045132 4.816369 4.107789 7 N 5.597821 5.964021 4.025643 2.744594 1.927282 8 N 5.648850 6.170666 2.986169 2.949440 2.509732 9 N 2.566252 5.587442 5.279379 4.211289 5.163078 10 N 9.354339 11.587506 12.176231 11.763949 12.727063 11 C 6.849800 6.465165 4.486083 4.014456 3.156554 12 C 6.914625 6.771668 3.020713 4.248832 3.758910 13 C 4.686642 6.137308 2.786614 2.416452 2.488884 14 C 3.359294 4.913882 2.986574 1.375417 1.905609 15 C 3.722000 3.690446 2.416083 2.489807 2.934030 16 C 3.610165 2.338424 3.610615 2.803386 3.144921 17 C 4.718605 1.343088 3.998909 4.128311 4.360614 18 C 5.634601 2.403332 3.561582 5.046334 5.314174 19 C 5.835969 3.590956 2.340164 4.873538 5.120581 20 C 5.123117 4.060933 1.350458 3.804172 4.059287 21 C 2.868389 4.870649 3.230870 2.398968 3.203997 22 C 1.742293 5.011708 4.644793 2.913012 3.868944 23 C 1.714274 6.001480 7.035596 4.523170 5.440920 24 C 2.542552 6.113094 6.605229 4.952455 5.915558 25 C 3.989083 7.098392 7.638295 6.409273 7.373841 26 C 4.705118 8.064062 8.986056 7.374991 8.331388 27 C 6.080356 9.112224 10.017969 8.709441 9.670719 28 C 6.766173 9.307517 9.884484 9.180404 10.144519 29 C 6.299508 8.495673 8.683368 8.434124 9.384238 30 C 4.982972 7.362135 7.477423 7.048901 7.998230 31 C 8.197000 10.550493 11.135465 10.608514 11.572080 32 H 7.362771 6.720620 5.450772 4.593384 3.650789 33 H 7.418113 7.265862 2.765470 4.940115 4.603242 34 H 3.020842 2.591360 4.491312 2.425979 2.778307 35 H 6.274895 2.662883 4.490538 6.025565 6.337807 36 H 3.733394 5.616204 3.004857 3.326092 4.055622 37 H 2.445907 6.601691 8.074299 5.293798 6.157396 38 H 4.432402 8.172546 9.342243 7.230551 8.160367 39 H 6.777056 9.925890 11.039238 9.501151 10.452915 40 H 7.123181 8.900364 8.808624 9.049960 9.979019 41 H 4.920205 6.863940 6.539494 6.602160 7.519558 42 H 5.271098 6.507951 2.255738 3.352237 3.524677 43 H 4.699084 6.964011 3.829172 2.596425 2.699487 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175149 6.619197 6.149924 0.000000 10 N 15.668702 14.236177 13.682708 7.618605 0.000000 11 C 1.354978 1.320951 2.090666 7.806648 15.402980 12 C 1.323061 2.200114 1.340256 7.189610 14.597782 13 C 3.609666 2.432577 1.452942 4.916519 12.379599 14 C 4.478744 2.870020 2.437647 3.778853 11.382424 15 C 4.913450 3.728927 3.282253 3.579547 10.929478 16 C 5.530363 4.205540 4.195335 3.980822 11.040971 17 C 6.108856 5.151327 5.125992 4.764361 11.229200 18 C 6.373869 5.821734 5.496598 5.025746 11.067670 19 C 5.639612 5.341288 4.740244 4.988526 11.295506 20 C 4.749659 4.256168 3.530700 4.471261 11.374495 21 C 5.772044 4.328655 3.757657 2.408992 9.955198 22 C 7.079475 5.392760 5.045891 1.301639 8.877444 23 C 9.190767 7.256624 7.183432 2.307229 7.767359 24 C 9.294701 7.566478 7.257183 1.377043 6.865471 25 C 10.620215 8.979679 8.586980 2.459619 5.389693 26 C 11.800625 10.040459 9.745577 3.737153 4.831699 27 C 13.033128 11.342319 10.983099 4.876846 3.509230 28 C 13.203851 11.689780 11.194413 5.074749 2.595180 29 C 12.168904 10.801823 10.209773 4.229913 3.509901 30 C 10.843299 9.428392 8.869418 2.846412 4.832564 31 C 14.561417 13.095678 12.565195 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556621 16.150040 33 H 2.150959 3.228113 2.128697 7.337068 14.521058 34 H 5.849671 4.196992 4.458621 4.079615 11.144242 35 H 7.404765 6.902242 6.580425 5.470638 10.794124 36 H 6.019959 4.874821 4.031711 2.575203 9.733812 37 H 10.052291 8.035296 8.076491 3.350153 7.730072 38 H 11.846864 9.955575 9.788754 4.091104 5.632996 39 H 13.944172 12.180114 11.881836 5.839027 3.491787 40 H 12.482382 11.275144 10.588578 4.862774 3.493093 41 H 10.065205 8.802945 8.150288 2.480565 5.648540 42 H 3.934048 3.307953 2.069108 4.966073 12.169188 43 H 4.155827 2.792452 2.085175 5.146324 12.506277 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481032 2.536847 0.000000 14 C 4.054935 3.612949 1.517824 0.000000 15 C 4.648294 4.115885 2.694936 1.576177 0.000000 16 C 5.027068 5.030188 3.891594 2.589793 1.477063 17 C 5.737454 5.718906 4.986135 3.826822 2.449091 18 C 6.304431 5.854493 5.307240 4.375572 2.812552 19 C 5.799473 4.950678 4.520048 3.903507 2.440593 20 C 4.869284 3.899454 3.187469 2.689086 1.467801 21 C 5.471854 4.787250 2.599108 1.467586 1.586035 22 C 6.607362 6.172975 3.887436 2.619800 2.679884 23 C 8.505730 8.405351 6.089172 4.793032 4.887760 24 C 8.792852 8.376998 6.049964 4.835028 4.714255 25 C 10.190601 9.648029 7.335074 6.190036 5.939869 26 C 11.280836 10.866059 8.499030 7.333469 7.180825 27 C 12.570754 12.058857 9.709652 8.584824 8.346738 28 C 12.874733 12.167453 9.904947 8.852590 8.465679 29 C 11.940612 11.100744 8.933428 7.939701 7.450682 30 C 10.577312 9.797474 7.604960 6.570282 6.121368 31 C 14.269991 13.503939 11.266823 10.247654 9.819907 32 H 1.080236 3.137227 4.463162 4.871247 5.415283 33 H 3.151148 1.079553 2.875935 4.062161 4.426035 34 H 5.111395 5.455368 4.160072 2.758441 2.217992 35 H 7.357911 6.902345 6.352154 5.383922 3.811580 36 H 5.944010 4.883079 2.756835 2.175855 2.211829 37 H 9.280394 9.329739 7.031204 5.733946 5.865828 38 H 11.216995 10.979263 8.583643 7.387446 7.379617 39 H 13.424738 12.994871 10.614511 9.476348 9.296459 40 H 12.362281 11.380569 9.328210 8.420023 7.829825 41 H 9.898661 8.991812 6.910726 5.949470 5.391955 42 H 4.146412 2.666620 1.086123 2.177527 2.913920 43 H 3.904326 3.175798 1.092841 2.119791 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781827 2.387767 1.353004 0.000000 20 C 2.439716 2.728370 2.347079 1.338353 0.000000 21 C 2.639229 3.739881 4.070971 3.655334 2.644567 22 C 3.098721 4.144595 4.660780 4.595732 3.858135 23 C 4.749020 5.604997 6.334504 6.635173 6.124402 24 C 4.811429 5.542706 5.966643 6.145847 5.721639 25 C 6.044004 6.588989 6.820228 7.023110 6.761778 26 C 7.161167 7.707024 8.047660 8.346282 8.090321 27 C 8.347472 8.780987 8.986926 9.287758 9.134605 28 C 8.575656 8.889931 8.868709 9.090937 9.046457 29 C 7.677696 7.950358 7.780348 7.900516 7.887866 30 C 6.370818 6.749093 6.679611 6.776673 6.658000 31 C 9.930920 10.168330 10.061539 10.287666 10.318221 32 H 5.552566 6.185598 6.878958 6.532059 5.709906 33 H 5.514329 6.117251 6.007287 4.923626 3.922202 34 H 1.082048 2.112145 3.396918 3.863784 3.430030 35 H 3.309499 2.182003 1.088730 2.160649 3.326698 36 H 3.478098 4.393596 4.389311 3.711917 2.709432 37 H 5.579441 6.380684 7.197264 7.603378 7.135740 38 H 7.264147 7.900878 8.421301 8.772887 8.435989 39 H 9.232966 9.676721 9.953557 10.304687 10.143040 40 H 8.135434 8.303649 7.946753 7.991706 8.076213 41 H 5.778382 6.116349 5.892049 5.864698 5.767156 42 H 4.308447 5.250515 5.277291 4.279119 2.972931 43 H 4.677026 5.874027 6.294268 5.557451 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889248 2.423845 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093738 4.721155 3.028608 2.508383 1.400587 27 C 7.279504 5.973871 4.409860 3.779600 2.421906 28 C 7.451408 6.309434 5.209333 4.270314 2.794514 29 C 6.492413 5.521795 4.950472 3.765377 2.422025 30 C 5.132769 4.136953 3.768393 2.486258 1.400036 31 C 8.829586 7.727410 6.620469 5.705549 4.229764 32 H 6.297050 7.320483 9.048921 9.455297 10.881073 33 H 5.004242 6.457196 8.793365 8.604245 9.780487 34 H 2.955126 3.066165 4.302772 4.668374 5.993479 35 H 4.916756 5.316842 6.744175 6.290563 6.954635 36 H 1.085129 2.129932 4.480063 3.913365 4.952049 37 H 4.931859 3.482864 1.080094 2.211295 2.943436 38 H 6.288320 4.840450 2.737638 2.738091 2.162679 39 H 8.220296 6.865257 5.071063 4.653252 3.404501 40 H 6.953421 6.157559 5.889797 4.632796 3.404733 41 H 4.484230 3.744112 4.035092 2.678958 2.147581 42 H 2.758805 4.154202 6.486344 6.218787 7.371930 43 H 3.081960 4.118637 6.094781 6.157254 7.448068 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386030 0.000000 31 C 3.719962 2.453899 1.435251 2.454240 3.720513 32 H 11.914072 13.229639 13.601025 12.716256 11.343652 33 H 11.051748 12.176310 12.170678 11.035424 9.787377 34 H 6.966174 8.225485 8.627798 7.874625 6.549061 35 H 8.135672 8.954047 8.743309 7.664365 6.696528 36 H 6.254274 7.324225 7.326272 6.256808 4.969220 37 H 2.922785 4.252805 5.282605 5.303618 4.304194 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157420 3.407723 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392273 2.144588 1.083313 42 H 8.612761 9.734902 9.782058 8.715170 7.447366 43 H 8.515108 9.743131 10.027302 9.145490 7.828087 31 32 33 34 35 31 C 0.000000 32 H 15.008787 0.000000 33 H 13.459413 4.166778 0.000000 34 H 10.014551 5.505052 6.080301 0.000000 35 H 9.845823 7.895429 7.002137 4.191046 0.000000 36 H 8.644321 6.866964 4.866068 3.964630 5.170743 37 H 6.622290 9.745366 9.771675 5.007323 7.547355 38 H 4.583019 11.782017 11.258142 6.909668 8.579273 39 H 2.675574 14.046864 13.148585 9.030555 9.908012 40 H 2.676266 13.178812 11.221706 8.456200 7.752832 41 H 4.596074 10.709195 8.915585 6.112091 5.939425 42 H 11.090681 5.195540 2.573253 4.784621 6.269208 43 H 11.391870 4.810917 3.530573 4.754606 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552095 0.000000 38 H 6.591055 2.279937 0.000000 39 H 8.313207 4.706314 2.453945 0.000000 40 H 6.588356 6.321218 4.956457 4.302971 0.000000 41 H 4.192238 4.776105 4.296115 4.955309 2.475527 42 H 2.492071 7.491976 8.824305 10.689303 8.994930 43 H 3.226173 6.971183 8.516665 10.593750 9.603666 41 42 43 41 H 0.000000 42 H 6.655142 0.000000 43 H 7.230168 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257167 0.0643485 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7243114454 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6901678009 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000013 -0.000022 0.000013 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1797 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 605. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2248 2157. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000981 -0.000000587 -0.000000249 2 9 -0.000000122 -0.000001785 0.000000022 3 9 -0.000001106 0.000001264 0.000000119 4 8 0.000001345 0.000000708 -0.000000207 5 1 0.000001319 0.000000805 0.000000068 6 7 0.000000077 0.000002348 -0.000000334 7 7 0.000001224 0.000001522 -0.000000176 8 7 0.000000258 0.000002009 0.000000120 9 7 -0.000000092 -0.000000119 0.000000089 10 7 -0.000001154 -0.000001875 0.000000070 11 6 0.000000638 0.000001401 0.000000371 12 6 -0.000000068 0.000001646 0.000000125 13 6 0.000000152 0.000001832 -0.000000205 14 6 -0.000000183 0.000000346 -0.000000151 15 6 0.000000084 0.000000646 -0.000000474 16 6 -0.000000056 -0.000000225 0.000000156 17 6 -0.000000605 -0.000001191 0.000000026 18 6 -0.000001272 -0.000001139 0.000000187 19 6 -0.000001329 0.000000385 -0.000000144 20 6 -0.000001339 0.000000008 0.000000420 21 6 0.000000290 0.000000461 0.000000303 22 6 0.000000516 0.000000012 0.000000232 23 6 0.000001758 -0.000000633 -0.000000362 24 6 0.000000332 -0.000000372 -0.000000013 25 6 0.000000145 -0.000000613 -0.000000056 26 6 0.000000746 -0.000001177 -0.000000377 27 6 0.000000222 -0.000001146 0.000000262 28 6 -0.000000513 -0.000001635 -0.000000173 29 6 -0.000001060 -0.000000954 0.000000258 30 6 -0.000000668 -0.000001308 -0.000000107 31 6 -0.000000910 -0.000001734 0.000000234 32 1 0.000001181 0.000001456 -0.000000114 33 1 -0.000000690 0.000002467 0.000000199 34 1 0.000000658 -0.000000709 -0.000000100 35 1 -0.000001625 -0.000001389 0.000000084 36 1 -0.000000461 0.000000993 0.000000082 37 1 0.000001638 -0.000001065 -0.000000193 38 1 0.000001213 -0.000001296 -0.000000101 39 1 0.000000641 -0.000001739 -0.000000082 40 1 -0.000001644 -0.000001050 0.000000118 41 1 -0.000001020 -0.000000501 -0.000000014 42 1 -0.000000361 0.000001953 0.000000076 43 1 0.000000860 0.000001979 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002467 RMS 0.000000921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000107 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 70 DE= 5.23D-11 DEPred=-2.00D-11 R=-2.61D+00 Trust test=-2.61D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00163 0.00177 0.00289 0.00992 0.01071 Eigenvalues --- 0.01124 0.01411 0.01494 0.01592 0.01801 Eigenvalues --- 0.01888 0.01890 0.01979 0.02025 0.02093 Eigenvalues --- 0.02100 0.02122 0.02152 0.02159 0.02188 Eigenvalues --- 0.02201 0.02212 0.02226 0.02274 0.02350 Eigenvalues --- 0.02462 0.02515 0.02532 0.02560 0.02697 Eigenvalues --- 0.02890 0.03289 0.04366 0.05212 0.05369 Eigenvalues --- 0.05699 0.06198 0.06525 0.06872 0.07096 Eigenvalues --- 0.07815 0.08352 0.09041 0.10086 0.12196 Eigenvalues --- 0.12989 0.15195 0.15722 0.15922 0.15961 Eigenvalues --- 0.15997 0.16001 0.16008 0.16017 0.16182 Eigenvalues --- 0.16643 0.17689 0.18531 0.20618 0.21064 Eigenvalues --- 0.21999 0.22418 0.22752 0.22999 0.23846 Eigenvalues --- 0.23900 0.24314 0.24473 0.24693 0.24942 Eigenvalues --- 0.25006 0.25312 0.25573 0.26013 0.27939 Eigenvalues --- 0.29318 0.30009 0.30492 0.31147 0.32411 Eigenvalues --- 0.32714 0.33325 0.34284 0.34908 0.35053 Eigenvalues --- 0.35079 0.35150 0.35284 0.35342 0.35379 Eigenvalues --- 0.35425 0.35476 0.35600 0.35753 0.35876 Eigenvalues --- 0.35996 0.36091 0.36450 0.40304 0.41511 Eigenvalues --- 0.42134 0.42564 0.44013 0.45805 0.46350 Eigenvalues --- 0.46676 0.47903 0.48213 0.48717 0.50091 Eigenvalues --- 0.50175 0.51226 0.52134 0.52922 0.53526 Eigenvalues --- 0.56386 0.56670 0.57645 0.58140 0.62967 Eigenvalues --- 0.64375 0.66707 1.28325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.25452476D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63088450D-03 Quartic linear search produced a step of -0.87486. Iteration 1 RMS(Cart)= 0.00007297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 0.00000 -0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 -0.00000 0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45974 0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 0.00000 -0.00000 2.60223 R15 2.19195 0.00000 -0.00000 0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 -0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 0.00000 -0.00000 2.05247 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97854 0.00000 0.00001 -0.00000 0.00000 2.97855 R22 2.77334 0.00000 -0.00000 0.00000 -0.00000 2.77334 R23 2.79124 -0.00000 -0.00000 0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 -0.00000 0.00000 2.99717 R26 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 -0.00000 0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.05060 0.00000 0.00000 -0.00000 0.00000 2.05060 R34 2.58413 0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 -0.00000 0.00000 2.04108 R36 2.78910 0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 -0.00000 0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 0.00000 -0.00000 2.09533 A7 2.27728 0.00000 0.00000 -0.00000 0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 0.00000 -0.00000 0.00000 0.00000 1.92440 A16 1.89002 0.00000 0.00000 -0.00000 0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 0.00000 0.00000 -0.00000 0.00000 1.87555 A20 1.90564 0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 -0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 -0.00000 -0.00000 2.11435 A25 2.11270 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 -0.00000 -0.00000 -0.00000 2.02454 A27 2.16551 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 0.00000 -0.00000 0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00001 2.07616 A30 2.09335 0.00000 -0.00000 0.00001 0.00000 2.09336 A31 2.09809 0.00000 -0.00000 0.00000 0.00000 2.09810 A32 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 0.00000 -0.00000 2.10759 A35 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 0.00001 -0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 -0.00001 0.00001 -0.00000 2.11886 A41 2.05895 -0.00000 -0.00000 0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00001 -0.00000 0.00000 2.10810 A44 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 0.00000 -0.00000 -0.00000 -0.00001 2.12945 A47 1.92664 -0.00000 -0.00000 0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 -0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 0.00000 0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 0.00000 -0.00000 2.08788 A60 2.07705 -0.00000 0.00000 0.00000 0.00000 2.07706 A61 2.10750 0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 0.00000 -0.00000 0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 0.00000 0.00000 2.09702 A68 2.09245 0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 0.00000 -0.00000 0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13246 -0.00000 -0.00000 -0.00001 -0.00001 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00001 -0.00769 D4 3.12292 0.00000 -0.00000 -0.00000 -0.00001 3.12291 D5 -0.84935 0.00000 0.00002 -0.00000 0.00001 -0.84933 D6 1.68032 -0.00000 0.00001 0.00000 0.00001 1.68033 D7 2.90250 0.00000 0.00001 0.00000 0.00002 2.90252 D8 -0.00796 0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 -0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11802 -0.00000 -0.00001 0.00001 0.00000 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 -0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 0.00001 -0.00001 -0.00000 -3.11981 D19 0.01967 -0.00000 0.00000 -0.00001 -0.00000 0.01966 D20 -0.84166 -0.00000 -0.00003 0.00001 -0.00001 -0.84167 D21 -2.99531 -0.00000 -0.00003 0.00001 -0.00001 -2.99533 D22 1.21493 -0.00000 -0.00003 0.00001 -0.00001 1.21491 D23 2.27162 -0.00000 -0.00003 0.00002 -0.00001 2.27161 D24 0.11796 0.00000 -0.00003 0.00002 -0.00001 0.11795 D25 -1.95498 0.00000 -0.00003 0.00002 -0.00001 -1.95499 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13043 -0.00000 -0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17678 -0.00000 -0.00000 -0.00000 -0.00001 1.17677 D31 -1.31005 -0.00000 0.00000 -0.00001 -0.00001 -1.31006 D32 -2.61581 0.00000 0.00000 -0.00001 -0.00000 -2.61582 D33 -2.99542 -0.00000 -0.00000 -0.00000 -0.00000 -2.99542 D34 0.80094 -0.00000 0.00000 -0.00001 -0.00001 0.80093 D35 -0.50482 0.00000 0.00000 -0.00001 -0.00000 -0.50483 D36 -0.89806 -0.00000 -0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 -0.00001 -0.00001 2.89829 D38 1.59253 0.00000 0.00000 -0.00001 -0.00000 1.59253 D39 -0.03307 0.00000 0.00000 0.00001 0.00001 -0.03306 D40 -2.58384 -0.00000 -0.00000 0.00001 0.00001 -2.58384 D41 2.44361 0.00000 -0.00000 0.00001 0.00001 2.44362 D42 -0.10716 -0.00000 -0.00001 0.00001 0.00001 -0.10715 D43 0.08075 -0.00000 -0.00000 -0.00001 -0.00001 0.08074 D44 2.67714 -0.00000 0.00000 -0.00001 -0.00000 2.67714 D45 -2.39859 -0.00000 -0.00001 -0.00000 -0.00001 -2.39860 D46 0.19780 -0.00000 0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 -0.00000 0.00001 -0.00001 0.00000 -2.87879 D48 0.27920 -0.00000 0.00001 -0.00001 0.00000 0.27920 D49 -0.25761 0.00000 0.00001 -0.00001 0.00001 -0.25760 D50 2.90039 0.00000 0.00001 -0.00001 0.00001 2.90040 D51 2.30480 0.00000 0.00002 -0.00001 0.00001 2.30481 D52 -0.82038 -0.00000 0.00001 -0.00001 0.00001 -0.82038 D53 0.02713 -0.00000 -0.00002 0.00001 -0.00001 0.02712 D54 3.06912 -0.00000 -0.00002 0.00001 -0.00001 3.06911 D55 -2.54456 -0.00000 -0.00002 0.00001 -0.00001 -2.54457 D56 0.49743 -0.00000 -0.00002 0.00001 -0.00001 0.49742 D57 1.18261 0.00000 -0.00003 0.00002 -0.00001 1.18260 D58 -2.05859 0.00000 -0.00002 0.00001 -0.00001 -2.05860 D59 -0.23421 0.00000 -0.00001 0.00000 -0.00000 -0.23421 D60 -2.57215 0.00000 -0.00000 0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 -0.00000 0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 0.00000 -0.00000 0.00000 -0.05682 D63 3.12939 -0.00000 -0.00000 0.00000 0.00000 3.12939 D64 -0.20668 0.00000 -0.00000 0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 -0.00000 -0.00001 0.00000 -0.00000 -2.84724 D68 0.46482 -0.00000 -0.00001 0.00001 -0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00001 0.00001 -0.00000 -2.48588 D71 -0.25182 -0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 0.00001 -0.00001 -0.00000 2.70798 D73 2.79023 0.00000 0.00002 -0.00001 0.00001 2.79024 D74 -0.24872 0.00000 0.00001 -0.00000 0.00001 -0.24871 D75 -0.05482 0.00000 0.00002 0.00004 0.00006 -0.05476 D76 3.07011 0.00000 0.00002 0.00003 0.00006 3.07017 D77 1.28100 0.00000 0.00002 0.00003 0.00005 1.28105 D78 -1.87726 0.00000 0.00002 0.00003 0.00005 -1.87721 D79 -2.67224 -0.00000 0.00002 0.00004 0.00005 -2.67219 D80 0.45268 0.00000 0.00002 0.00003 0.00005 0.45273 D81 0.00752 -0.00000 -0.00000 -0.00000 -0.00001 0.00751 D82 3.13899 -0.00000 -0.00001 -0.00000 -0.00001 3.13898 D83 -3.12192 0.00000 0.00000 0.00000 0.00001 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95259 0.00000 0.00003 0.00003 0.00006 -2.95252 D86 0.18958 0.00000 0.00003 0.00003 0.00006 0.18964 D87 0.19955 0.00000 0.00003 0.00004 0.00007 0.19962 D88 -2.94147 0.00000 0.00003 0.00004 0.00007 -2.94141 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00001 0.02179 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00001 -3.12037 D93 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12472 0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000396 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-3.924164D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721825 5.243754 7.310630 2 9 0 -1.084172 8.017475 3.886623 3 9 0 3.937997 9.708409 4.055865 4 8 0 3.114088 5.633790 4.849452 5 1 0 3.284126 5.418553 3.910709 6 7 0 5.213027 7.482200 0.928331 7 7 0 4.354750 6.046530 2.436321 8 7 0 4.959640 7.083857 3.063277 9 7 0 2.065436 7.505613 8.473205 10 7 0 -0.534399 9.408729 15.376985 11 6 0 4.530772 6.334513 1.159218 12 6 0 5.460297 7.926972 2.149611 13 6 0 4.959978 7.156833 4.514385 14 6 0 3.561065 6.918535 5.052946 15 6 0 2.448752 8.030811 4.953232 16 6 0 1.090570 7.559647 4.614026 17 6 0 0.150193 8.435718 4.211122 18 6 0 0.392204 9.854528 4.357317 19 6 0 1.681713 10.263492 4.334129 20 6 0 2.691171 9.395240 4.469493 21 6 0 3.116215 7.540168 6.305738 22 6 0 2.334994 6.873587 7.367699 23 6 0 1.062613 5.467371 8.877209 24 6 0 1.343725 6.721198 9.345027 25 6 0 0.941888 7.282062 10.649759 26 6 0 0.408220 6.470595 11.658900 27 6 0 0.024762 7.012432 12.875026 28 6 0 0.177375 8.385446 13.100753 29 6 0 0.716056 9.205958 12.103660 30 6 0 1.093912 8.652887 10.890228 31 6 0 -0.216192 8.951378 14.359630 32 1 0 4.154065 5.693289 0.375743 33 1 0 5.983930 8.833281 2.413899 34 1 0 0.855409 6.507582 4.707228 35 1 0 -0.445353 10.491055 4.637790 36 1 0 3.761055 8.313018 6.711187 37 1 0 0.503674 4.675702 9.354129 38 1 0 0.298403 5.402897 11.505240 39 1 0 -0.386155 6.376945 13.651041 40 1 0 0.834893 10.268830 12.280703 41 1 0 1.511464 9.282085 10.113486 42 1 0 5.357489 8.124338 4.806930 43 1 0 5.603525 6.368694 4.913117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224077 0.000000 3 F 5.952987 5.301895 0.000000 4 O 2.854456 4.922843 4.232154 0.000000 5 H 3.745772 5.083011 4.341829 0.977998 0.000000 6 N 7.611365 6.978018 4.045143 4.816364 4.107782 7 N 5.597824 5.964049 4.025663 2.744595 1.927280 8 N 5.648844 6.170673 2.986177 2.949437 2.509726 9 N 2.566254 5.587376 5.279364 4.211292 5.163081 10 N 9.354339 11.587332 12.176202 11.763952 12.727063 11 C 6.849803 6.465191 4.486103 4.014453 3.156550 12 C 6.914619 6.771668 3.020715 4.248827 3.758903 13 C 4.686629 6.137307 2.786615 2.416452 2.488880 14 C 3.359291 4.913879 2.986577 1.375416 1.905609 15 C 3.722020 3.690445 2.416082 2.489810 2.934041 16 C 3.610196 2.338424 3.610618 2.803386 3.144936 17 C 4.718645 1.343088 3.998913 4.128309 4.360626 18 C 5.634642 2.403332 3.561583 5.046333 5.314183 19 C 5.836003 3.590957 2.340164 4.873540 5.120590 20 C 5.123137 4.060935 1.350459 3.804174 4.059295 21 C 2.868388 4.870646 3.230870 2.398969 3.203999 22 C 1.742294 5.011693 4.644790 2.913014 3.868948 23 C 1.714274 6.001472 7.035595 4.523171 5.440922 24 C 2.542552 6.113035 6.605218 4.952457 5.915560 25 C 3.989083 7.098293 7.638277 6.409276 7.373842 26 C 4.705119 8.064017 8.986039 7.374994 8.331392 27 C 6.080357 9.112148 10.017948 8.709444 9.670723 28 C 6.766172 9.307369 9.884458 9.180407 10.144520 29 C 6.299506 8.495470 8.683339 8.434126 9.384236 30 C 4.982970 7.361948 7.477397 7.048903 7.998228 31 C 8.196999 10.550330 11.135437 10.608518 11.572081 32 H 7.362780 6.720658 5.450795 4.593383 3.650788 33 H 7.418101 7.265847 2.765456 4.940108 4.603233 34 H 3.020868 2.591360 4.491316 2.425978 2.778325 35 H 6.274943 2.662882 4.490537 6.025566 6.337818 36 H 3.733387 5.616203 3.004856 3.326092 4.055622 37 H 2.445907 6.601691 8.074299 5.293799 6.157399 38 H 4.432404 8.172567 9.342230 7.230553 8.160373 39 H 6.777058 9.925847 11.039219 9.501155 10.452921 40 H 7.123178 8.900112 8.808592 9.049962 9.979015 41 H 4.920201 6.863701 6.539464 6.602160 7.519552 42 H 5.271085 6.507948 2.255734 3.352236 3.524673 43 H 4.699059 6.964012 3.829172 2.596427 2.699482 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175146 6.619204 6.149928 0.000000 10 N 15.668696 14.236185 13.682723 7.618607 0.000000 11 C 1.354978 1.320950 2.090667 7.806649 15.402976 12 C 1.323061 2.200114 1.340256 7.189609 14.597788 13 C 3.609666 2.432576 1.452942 4.916531 12.379632 14 C 4.478744 2.870027 2.437647 3.778855 11.382429 15 C 4.913453 3.728947 3.282257 3.579522 10.929432 16 C 5.530371 4.205567 4.195343 3.980772 11.040875 17 C 6.108862 5.151353 5.125998 4.764305 11.229066 18 C 6.373870 5.821757 5.496602 5.025698 11.067539 19 C 5.639612 5.341308 4.740248 4.988495 11.295417 20 C 4.749664 4.256189 3.530706 4.471236 11.374440 21 C 5.772044 4.328662 3.757657 2.408993 9.955201 22 C 7.079474 5.392766 5.045892 1.301639 8.877445 23 C 9.190764 7.256627 7.183429 2.307229 7.767357 24 C 9.294697 7.566483 7.257186 1.377042 6.865471 25 C 10.620210 8.979685 8.586986 2.459619 5.389694 26 C 11.800620 10.040463 9.745576 3.737148 4.831699 27 C 13.033123 11.342324 10.983102 4.876843 3.509230 28 C 13.203845 11.689787 11.194424 5.074749 2.595180 29 C 12.168898 10.801830 10.209792 4.229918 3.509902 30 C 10.843294 9.428399 8.869434 2.846418 4.832565 31 C 14.561412 13.095685 12.565209 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556622 16.150029 33 H 2.150959 3.228113 2.128696 7.337063 14.521067 34 H 5.849682 4.197020 4.458630 4.079561 11.144144 35 H 7.404766 6.902265 6.580428 5.470588 10.793965 36 H 6.019959 4.874826 4.031711 2.575216 9.733836 37 H 10.052289 8.035299 8.076488 3.350152 7.730067 38 H 11.846858 9.955577 9.788743 4.091094 5.632997 39 H 13.944167 12.180120 11.881835 5.839022 3.491786 40 H 12.482377 11.275153 10.588604 4.862781 3.493093 41 H 10.065199 8.802952 8.150311 2.480576 5.648541 42 H 3.934049 3.307954 2.069108 4.966086 12.169227 43 H 4.155828 2.792444 2.085174 5.146347 12.506337 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054939 3.612946 1.517824 0.000000 15 C 4.648309 4.115881 2.694936 1.576179 0.000000 16 C 5.027090 5.030187 3.891594 2.589791 1.477062 17 C 5.737477 5.718903 4.986135 3.826821 2.449091 18 C 6.304450 5.854486 5.307239 4.375572 2.812552 19 C 5.799489 4.950671 4.520049 3.903511 2.440594 20 C 4.869302 3.899451 3.187470 2.689089 1.467800 21 C 5.471859 4.787246 2.599106 1.467586 1.586036 22 C 6.607365 6.172972 3.887437 2.619800 2.679880 23 C 8.505730 8.405346 6.089168 4.793030 4.887761 24 C 8.792853 8.376996 6.049972 4.835028 4.714237 25 C 10.190599 9.648029 7.335090 6.190038 5.939839 26 C 11.280836 10.866052 8.499030 7.333465 7.180810 27 C 12.570754 12.058853 9.709661 8.584823 8.346714 28 C 12.874729 12.167456 9.904973 8.852593 8.465638 29 C 11.940606 11.100754 8.933470 7.939708 7.450626 30 C 10.577307 9.797482 7.604999 6.570288 6.121314 31 C 14.269987 13.503944 11.266853 10.247659 9.819863 32 H 1.080236 3.137227 4.463162 4.871252 5.415303 33 H 3.151148 1.079554 2.875935 4.062155 4.426021 34 H 5.111420 5.455370 4.160072 2.758437 2.217991 35 H 7.357929 6.902337 6.352154 5.383924 3.811581 36 H 5.944014 4.883076 2.756831 2.175855 2.211829 37 H 9.280395 9.329734 7.031200 5.733944 5.865831 38 H 11.216997 10.979249 8.583625 7.387437 7.379616 39 H 13.424739 12.994864 10.614511 9.476345 9.296443 40 H 12.362273 11.380584 9.328266 8.420034 7.829757 41 H 9.898652 8.991825 6.910780 5.949479 5.391885 42 H 4.146412 2.666621 1.086123 2.177527 2.913916 43 H 3.904321 3.175800 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412487 1.446709 0.000000 19 C 2.781828 2.387769 1.353005 0.000000 20 C 2.439716 2.728371 2.347078 1.338353 0.000000 21 C 2.639225 3.739881 4.070975 3.655342 2.644570 22 C 3.098707 4.144585 4.660777 4.595734 3.858134 23 C 4.749014 5.604995 6.334510 6.635182 6.124404 24 C 4.811388 5.542660 5.966607 6.145826 5.721621 25 C 6.043942 6.588912 6.820159 7.023065 6.761746 26 C 7.161137 7.706989 8.047631 8.346263 8.090302 27 C 8.347425 8.780929 8.986873 9.287722 9.134577 28 C 8.575571 8.889815 8.868598 9.090863 9.046409 29 C 7.677579 7.950197 7.780190 7.900410 7.887802 30 C 6.370706 6.748942 6.679465 6.776576 6.657940 31 C 9.930828 10.168204 10.061416 10.287583 10.318168 32 H 5.552597 6.185631 6.878985 6.532082 5.709929 33 H 5.514316 6.117234 6.007264 4.923603 3.922184 34 H 1.082048 2.112145 3.396917 3.863785 3.430030 35 H 3.309498 2.182002 1.088730 2.160649 3.326697 36 H 3.478095 4.393598 4.389318 3.711928 2.709437 37 H 5.579441 6.380689 7.197277 7.603391 7.135744 38 H 7.264154 7.900894 8.421319 8.772899 8.435987 39 H 9.232938 9.676688 9.953529 10.304667 10.143021 40 H 8.135293 8.303448 7.946550 7.991568 8.076134 41 H 5.778236 6.116151 5.891851 5.864564 5.767077 42 H 4.308443 5.250512 5.277288 4.279118 2.972929 43 H 4.677027 5.874028 6.294268 5.557453 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889247 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093732 4.721151 3.028612 2.508382 1.400587 27 C 7.279501 5.973868 4.409862 3.779600 2.421906 28 C 7.451410 6.309434 5.209331 4.270313 2.794514 29 C 6.492421 5.521797 4.950467 3.765376 2.422025 30 C 5.132777 4.136956 3.768387 2.486257 1.400036 31 C 8.829589 7.727411 6.620468 5.705549 4.229765 32 H 6.297057 7.320489 9.048925 9.455298 10.881070 33 H 5.004233 6.457188 8.793356 8.604239 9.780485 34 H 2.955117 3.066144 4.302757 4.668326 5.993411 35 H 4.916762 5.316842 6.744186 6.290525 6.954556 36 H 1.085129 2.129934 4.480062 3.913373 4.952063 37 H 4.931858 3.482863 1.080094 2.211294 2.943433 38 H 6.288308 4.840442 2.737648 2.738090 2.162679 39 H 8.220290 6.865253 5.071068 4.653252 3.404501 40 H 6.953433 6.157564 5.889791 4.632796 3.404733 41 H 4.484244 3.744117 4.035083 2.678956 2.147580 42 H 2.758802 4.154202 6.486340 6.218796 7.371948 43 H 3.081956 4.118639 6.094776 6.157270 7.448098 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914075 13.229639 13.601017 12.716241 11.343639 33 H 11.051737 12.176303 12.170682 11.035437 9.787389 34 H 6.966139 8.225434 8.627710 7.874507 6.548947 35 H 8.135642 8.953987 8.743176 7.664174 6.696355 36 H 6.254270 7.324228 7.326293 6.256847 4.969260 37 H 2.922793 4.252808 5.282600 5.303607 4.304182 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612760 9.734910 9.782089 8.715221 7.447414 43 H 8.515114 9.743151 10.027352 9.145564 7.828155 31 32 33 34 35 31 C 0.000000 32 H 15.008777 0.000000 33 H 13.459420 4.166778 0.000000 34 H 10.014457 5.505085 6.080293 0.000000 35 H 9.845674 7.895457 7.002113 4.191045 0.000000 36 H 8.644344 6.866971 4.866060 3.964623 5.170753 37 H 6.622285 9.745370 9.771666 5.007314 7.547373 38 H 4.583020 11.782026 11.258119 6.909671 8.579300 39 H 2.675573 14.046869 13.148572 9.030523 9.907982 40 H 2.676266 13.178791 11.221730 8.456059 7.752582 41 H 4.596075 10.709175 8.915606 6.111948 5.939191 42 H 11.090717 5.195541 2.573252 4.784618 6.269205 43 H 11.391926 4.810911 3.530579 4.754606 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591032 2.279962 0.000000 39 H 8.313201 4.706323 2.453947 0.000000 40 H 6.588409 6.321204 4.956457 4.302970 0.000000 41 H 4.192301 4.776089 4.296114 4.955309 2.475529 42 H 2.492067 7.491971 8.824282 10.689300 8.994999 43 H 3.226166 6.971175 8.516641 10.593755 9.603761 41 42 43 41 H 0.000000 42 H 6.655211 0.000000 43 H 7.230259 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257184 0.0643490 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7254397198 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6912960505 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-64300.chk" B after Tr= -0.000002 0.000006 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000015 0.000028 -0.000016 Rot= 1.000000 -0.000001 0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1169 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3243 239. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001351 -0.000000223 -0.000000091 2 9 -0.000000271 -0.000001755 -0.000000035 3 9 -0.000001215 0.000001094 0.000000147 4 8 0.000001096 0.000000526 -0.000000122 5 1 0.000001258 0.000000783 -0.000000071 6 7 0.000000154 0.000002021 -0.000000093 7 7 0.000000872 0.000001430 0.000000127 8 7 0.000000356 0.000001704 -0.000000102 9 7 0.000000061 -0.000000093 0.000000055 10 7 -0.000001137 -0.000001912 0.000000092 11 6 0.000000861 0.000001771 0.000000013 12 6 -0.000000244 0.000002106 0.000000077 13 6 0.000000322 0.000001685 -0.000000040 14 6 0.000000689 0.000001043 0.000000026 15 6 -0.000000417 0.000000203 -0.000000200 16 6 0.000000135 -0.000000589 0.000000026 17 6 -0.000000423 -0.000000841 0.000000106 18 6 -0.000001504 -0.000001168 0.000000058 19 6 -0.000001288 0.000000168 0.000000193 20 6 -0.000000954 0.000000218 0.000000045 21 6 -0.000000076 0.000000507 0.000000159 22 6 0.000000391 0.000000041 -0.000000092 23 6 0.000001118 -0.000000767 -0.000000082 24 6 0.000000540 -0.000000577 -0.000000087 25 6 0.000000144 -0.000000881 -0.000000024 26 6 0.000000529 -0.000001262 -0.000000039 27 6 0.000000256 -0.000001538 -0.000000044 28 6 -0.000000521 -0.000001379 0.000000045 29 6 -0.000000988 -0.000001045 0.000000092 30 6 -0.000000605 -0.000000757 0.000000046 31 6 -0.000000849 -0.000001763 -0.000000089 32 1 0.000001171 0.000001451 -0.000000031 33 1 -0.000000683 0.000002397 0.000000082 34 1 0.000000667 -0.000000617 -0.000000068 35 1 -0.000001652 -0.000001389 0.000000060 36 1 -0.000000432 0.000000978 -0.000000008 37 1 0.000001673 -0.000001069 -0.000000169 38 1 0.000001175 -0.000001255 -0.000000119 39 1 0.000000609 -0.000001774 -0.000000111 40 1 -0.000001567 -0.000001017 0.000000097 41 1 -0.000001001 -0.000000515 0.000000096 42 1 -0.000000305 0.000001948 0.000000054 43 1 0.000000701 0.000002115 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002397 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 0.000000274 RMS 0.000000056 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 71 DE= -3.82D-11 DEPred=-3.92D-11 R= 9.73D-01 Trust test= 9.73D-01 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00118 0.00173 0.00279 0.00956 0.01090 Eigenvalues --- 0.01212 0.01454 0.01499 0.01597 0.01800 Eigenvalues --- 0.01884 0.01891 0.01989 0.02023 0.02096 Eigenvalues --- 0.02101 0.02151 0.02155 0.02166 0.02188 Eigenvalues --- 0.02201 0.02212 0.02226 0.02273 0.02373 Eigenvalues --- 0.02465 0.02505 0.02532 0.02564 0.02698 Eigenvalues --- 0.02856 0.03304 0.04833 0.05239 0.05346 Eigenvalues --- 0.05680 0.06142 0.06535 0.06910 0.07099 Eigenvalues --- 0.07678 0.08388 0.09135 0.10217 0.12284 Eigenvalues --- 0.13066 0.15293 0.15849 0.15959 0.15987 Eigenvalues --- 0.16001 0.16008 0.16012 0.16069 0.16192 Eigenvalues --- 0.16693 0.17668 0.18546 0.20493 0.20975 Eigenvalues --- 0.22029 0.22626 0.22847 0.23006 0.23871 Eigenvalues --- 0.23913 0.24362 0.24614 0.24706 0.24981 Eigenvalues --- 0.25013 0.25274 0.25612 0.26009 0.28074 Eigenvalues --- 0.29224 0.30251 0.30592 0.30966 0.32214 Eigenvalues --- 0.32695 0.33332 0.34376 0.34907 0.35045 Eigenvalues --- 0.35126 0.35190 0.35285 0.35376 0.35414 Eigenvalues --- 0.35460 0.35518 0.35582 0.35752 0.35875 Eigenvalues --- 0.35994 0.36163 0.36518 0.40401 0.41740 Eigenvalues --- 0.42344 0.42564 0.44420 0.45824 0.46649 Eigenvalues --- 0.46675 0.47890 0.48447 0.48982 0.50126 Eigenvalues --- 0.50819 0.51381 0.52116 0.52903 0.53600 Eigenvalues --- 0.56064 0.56685 0.57507 0.58181 0.62915 Eigenvalues --- 0.64387 0.66782 1.28554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-5.52230075D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50328 0.49672 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 -0.00000 0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 -0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 -0.00000 0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 -0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 -0.00000 0.00000 0.00000 2.97855 R22 2.77334 0.00000 0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 -0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 -0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 -0.00000 0.00000 0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 -0.00000 0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 -0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 -0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 -0.00000 0.00000 1.55417 A2 1.86615 0.00000 -0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 0.00000 -0.00000 0.00000 0.00000 2.27729 A8 1.94944 -0.00000 0.00000 -0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 0.00000 -0.00000 2.12389 A12 1.92621 0.00000 -0.00000 0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 0.00000 -0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 0.00000 2.14411 A15 1.92440 -0.00000 -0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 0.00000 -0.00000 0.00000 0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 0.00000 -0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11435 -0.00000 0.00000 -0.00000 -0.00000 2.11435 A25 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 0.00000 -0.00000 0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 0.00000 -0.00000 2.16552 A28 1.95272 0.00000 -0.00000 0.00000 0.00000 1.95272 A29 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09335 A31 2.09810 -0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 -0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 0.00000 -0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 0.00000 -0.00001 -0.00001 2.11885 A41 2.05895 -0.00000 0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 0.00000 0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 -0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 -0.00000 0.00000 2.12946 A47 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 0.00000 -0.00000 0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 0.00000 -0.00000 1.93177 A53 2.10238 -0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 -0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07706 0.00000 -0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 -0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 -0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 -0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00000 0.00001 3.13245 D3 -0.00769 -0.00000 -0.00000 0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84933 0.00000 -0.00001 0.00001 0.00000 -0.84933 D6 1.68033 -0.00000 -0.00001 0.00000 -0.00000 1.68033 D7 2.90252 -0.00000 -0.00001 0.00001 -0.00000 2.90251 D8 -0.00796 -0.00000 -0.00000 0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 -0.00000 0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 -0.00000 0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11802 -0.00000 -0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01966 0.00000 0.00000 0.00000 0.00001 0.01967 D20 -0.84167 -0.00000 0.00001 -0.00001 -0.00001 -0.84168 D21 -2.99533 0.00000 0.00001 -0.00001 -0.00001 -2.99533 D22 1.21491 -0.00000 0.00001 -0.00001 -0.00001 1.21491 D23 2.27161 -0.00000 0.00001 -0.00002 -0.00001 2.27159 D24 0.11795 0.00000 0.00001 -0.00002 -0.00001 0.11794 D25 -1.95499 -0.00000 0.00001 -0.00002 -0.00001 -1.95500 D26 -0.00365 -0.00000 -0.00000 0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13043 D28 -0.00254 -0.00000 -0.00000 0.00000 -0.00000 -0.00254 D29 -3.13482 0.00000 -0.00000 0.00000 -0.00000 -3.13482 D30 1.17677 -0.00000 0.00000 0.00000 0.00000 1.17678 D31 -1.31006 0.00000 0.00000 0.00000 0.00001 -1.31005 D32 -2.61582 0.00000 0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 -0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 0.00000 0.00001 0.80094 D35 -0.50483 -0.00000 0.00000 0.00000 0.00000 -0.50482 D36 -0.89807 -0.00000 0.00000 0.00000 0.00000 -0.89806 D37 2.89829 -0.00000 0.00000 0.00000 0.00001 2.89829 D38 1.59253 -0.00000 0.00000 0.00000 0.00000 1.59253 D39 -0.03306 0.00000 -0.00000 0.00000 -0.00000 -0.03307 D40 -2.58384 -0.00000 -0.00000 -0.00000 -0.00001 -2.58385 D41 2.44362 0.00000 -0.00000 -0.00000 -0.00001 2.44362 D42 -0.10715 -0.00000 -0.00000 -0.00001 -0.00001 -0.10716 D43 0.08074 -0.00000 0.00000 -0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 -0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 0.00000 0.00000 0.19780 D47 -2.87879 0.00000 -0.00000 0.00000 0.00000 -2.87879 D48 0.27920 0.00000 -0.00000 0.00000 -0.00000 0.27920 D49 -0.25760 -0.00000 -0.00000 0.00001 0.00000 -0.25760 D50 2.90040 -0.00000 -0.00000 0.00001 0.00000 2.90040 D51 2.30481 -0.00000 -0.00000 0.00000 0.00000 2.30481 D52 -0.82038 -0.00000 -0.00000 0.00000 -0.00000 -0.82038 D53 0.02712 0.00000 0.00001 -0.00001 -0.00001 0.02712 D54 3.06911 0.00000 0.00001 -0.00000 0.00000 3.06911 D55 -2.54457 -0.00000 0.00001 -0.00002 -0.00001 -2.54458 D56 0.49742 0.00000 0.00001 -0.00001 -0.00000 0.49742 D57 1.18260 -0.00000 0.00000 -0.00001 -0.00001 1.18259 D58 -2.05860 0.00000 0.00000 -0.00001 -0.00000 -2.05860 D59 -0.23421 -0.00000 0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57215 -0.00000 0.00000 0.00000 0.00000 -2.57215 D61 2.28111 0.00000 0.00000 -0.00000 -0.00000 2.28111 D62 -0.05682 0.00000 -0.00000 -0.00000 -0.00000 -0.05682 D63 3.12939 -0.00000 -0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 0.00000 0.00000 -0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 0.00000 -0.00000 -0.00000 -2.84725 D68 0.46482 -0.00000 0.00000 -0.00001 -0.00001 0.46481 D69 0.48524 -0.00000 0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 0.00000 -0.00001 -0.00001 -2.48589 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00001 0.00001 2.70799 D73 2.79024 0.00000 -0.00000 0.00001 0.00001 2.79025 D74 -0.24871 -0.00000 -0.00000 0.00000 -0.00000 -0.24871 D75 -0.05476 -0.00000 -0.00003 -0.00000 -0.00003 -0.05479 D76 3.07017 -0.00000 -0.00003 -0.00000 -0.00003 3.07014 D77 1.28105 -0.00000 -0.00003 -0.00000 -0.00003 1.28102 D78 -1.87721 -0.00000 -0.00003 0.00000 -0.00003 -1.87724 D79 -2.67219 -0.00000 -0.00002 -0.00001 -0.00003 -2.67223 D80 0.45273 -0.00000 -0.00002 -0.00000 -0.00003 0.45270 D81 0.00751 0.00000 0.00000 -0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 -0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95252 -0.00000 -0.00003 -0.00000 -0.00004 -2.95256 D86 0.18964 -0.00000 -0.00003 -0.00000 -0.00004 0.18961 D87 0.19962 -0.00000 -0.00003 -0.00000 -0.00004 0.19958 D88 -2.94141 -0.00000 -0.00003 -0.00000 -0.00004 -2.94144 D89 -3.13207 0.00000 -0.00000 0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 0.00000 -0.00000 0.02179 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 0.00000 -0.00000 0.00000 3.13406 D94 -0.00636 -0.00000 0.00000 -0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 -0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.316977D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721791 5.243770 7.310619 2 9 0 -1.084170 8.017430 3.886568 3 9 0 3.937982 9.708417 4.055877 4 8 0 3.114101 5.633791 4.849464 5 1 0 3.284148 5.418550 3.910723 6 7 0 5.213028 7.482210 0.928343 7 7 0 4.354775 6.046529 2.436337 8 7 0 4.959648 7.083869 3.063291 9 7 0 2.065430 7.505618 8.473208 10 7 0 -0.534347 9.408718 15.377013 11 6 0 4.530792 6.334512 1.159234 12 6 0 5.460289 7.926990 2.149623 13 6 0 4.959979 7.156850 4.514399 14 6 0 3.561065 6.918543 5.052952 15 6 0 2.448740 8.030806 4.953219 16 6 0 1.090568 7.559626 4.614000 17 6 0 0.150188 8.435687 4.211080 18 6 0 0.392183 9.854500 4.357270 19 6 0 1.681688 10.263480 4.334099 20 6 0 2.691151 9.395235 4.469480 21 6 0 3.116197 7.540179 6.305736 22 6 0 2.334977 6.873596 7.367696 23 6 0 1.062585 5.467384 8.877201 24 6 0 1.343713 6.721205 9.345027 25 6 0 0.941888 7.282064 10.649765 26 6 0 0.408175 6.470604 11.658888 27 6 0 0.024731 7.012438 12.875019 28 6 0 0.177402 8.385441 13.100771 29 6 0 0.716126 9.205947 12.103696 30 6 0 1.093969 8.652879 10.890257 31 6 0 -0.216152 8.951370 14.359654 32 1 0 4.154097 5.693279 0.375761 33 1 0 5.983906 8.833309 2.413908 34 1 0 0.855415 6.507560 4.707205 35 1 0 -0.445386 10.491020 4.637722 36 1 0 3.761023 8.313041 6.711184 37 1 0 0.503642 4.675717 9.354118 38 1 0 0.298310 5.402914 11.505209 39 1 0 -0.386222 6.376956 13.651020 40 1 0 0.835009 10.268810 12.280757 41 1 0 1.511554 9.282072 10.113530 42 1 0 5.357480 8.124360 4.806941 43 1 0 5.603530 6.368719 4.913137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224054 0.000000 3 F 5.952976 5.301897 0.000000 4 O 2.854458 4.922844 4.232155 0.000000 5 H 3.745771 5.083007 4.341835 0.977998 0.000000 6 N 7.611359 6.977983 4.045146 4.816361 4.107780 7 N 5.597825 5.964038 4.025674 2.744596 1.927282 8 N 5.648847 6.170661 2.986182 2.949437 2.509727 9 N 2.566253 5.587415 5.279356 4.211290 5.163080 10 N 9.354340 11.587421 12.176193 11.763951 12.727064 11 C 6.849799 6.465166 4.486112 4.014452 3.156549 12 C 6.914617 6.771640 3.020713 4.248824 3.758901 13 C 4.686639 6.137304 2.786613 2.416452 2.488880 14 C 3.359293 4.913880 2.986574 1.375416 1.905610 15 C 3.722010 3.690444 2.416081 2.489809 2.934039 16 C 3.610178 2.338424 3.610619 2.803386 3.144933 17 C 4.718624 1.343088 3.998914 4.128309 4.360623 18 C 5.634621 2.403331 3.561582 5.046333 5.314181 19 C 5.835989 3.590960 2.340163 4.873543 5.120593 20 C 5.123124 4.060933 1.350458 3.804174 4.059296 21 C 2.868389 4.870650 3.230860 2.398968 3.203998 22 C 1.742294 5.011704 4.644780 2.913013 3.868946 23 C 1.714274 6.001476 7.035584 4.523171 5.440922 24 C 2.542552 6.113068 6.605208 4.952457 5.915560 25 C 3.989084 7.098346 7.638268 6.409275 7.373843 26 C 4.705119 8.064039 8.986030 7.374994 8.331392 27 C 6.080358 9.112186 10.017939 8.709444 9.670723 28 C 6.766173 9.307445 9.884450 9.180406 10.144520 29 C 6.299507 8.495577 8.683330 8.434124 9.384237 30 C 4.982971 7.362048 7.477388 7.048901 7.998229 31 C 8.197000 10.550414 11.135428 10.608516 11.572081 32 H 7.362773 6.720631 5.450807 4.593381 3.650787 33 H 7.418100 7.265816 2.765444 4.940104 4.603231 34 H 3.020851 2.591360 4.491317 2.425979 2.778321 35 H 6.274924 2.662879 4.490537 6.025567 6.337816 36 H 3.733392 5.616203 3.004837 3.326092 4.055622 37 H 2.445906 6.601689 8.074288 5.293799 6.157399 38 H 4.432404 8.172554 9.342222 7.230554 8.160372 39 H 6.777058 9.925866 11.039209 9.501155 10.452920 40 H 7.123179 8.900246 8.808583 9.049960 9.979017 41 H 4.920203 6.863830 6.539456 6.602159 7.519555 42 H 5.271094 6.507947 2.255728 3.352236 3.524673 43 H 4.699078 6.964010 3.829169 2.596426 2.699479 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175140 6.619203 6.149925 0.000000 10 N 15.668689 14.236184 13.682714 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806646 15.402975 12 C 1.323061 2.200114 1.340256 7.189601 14.597775 13 C 3.609666 2.432575 1.452942 4.916526 12.379617 14 C 4.478739 2.870027 2.437646 3.778854 11.382426 15 C 4.913438 3.728943 3.282252 3.579535 10.929453 16 C 5.530347 4.205559 4.195334 3.980799 11.040921 17 C 6.108832 5.151344 5.125987 4.764338 11.229134 18 C 6.373840 5.821749 5.496591 5.025729 11.067607 19 C 5.639592 5.341308 4.740243 4.988515 11.295458 20 C 4.749650 4.256189 3.530703 4.471244 11.374458 21 C 5.772037 4.328662 3.757656 2.408992 9.955199 22 C 7.079467 5.392766 5.045891 1.301639 8.877445 23 C 9.190759 7.256628 7.183431 2.307229 7.767359 24 C 9.294691 7.566483 7.257184 1.377042 6.865471 25 C 10.620204 8.979685 8.586982 2.459618 5.389694 26 C 11.800616 10.040464 9.745577 3.737151 4.831699 27 C 13.033118 11.342325 10.983101 4.876845 3.509231 28 C 13.203839 11.689786 11.194417 5.074749 2.595180 29 C 12.168890 10.801829 10.209780 4.229915 3.509901 30 C 10.843286 9.428398 8.869423 2.846414 4.832565 31 C 14.561405 13.095684 12.565201 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556621 16.150033 33 H 2.150959 3.228113 2.128696 7.337053 14.521048 34 H 5.849660 4.197012 4.458622 4.079588 11.144190 35 H 7.404733 6.902256 6.580418 5.470629 10.794057 36 H 6.019954 4.874826 4.031711 2.575208 9.733823 37 H 10.052283 8.035299 8.076490 3.350153 7.730071 38 H 11.846856 9.955580 9.788751 4.091100 5.632997 39 H 13.944163 12.180121 11.881837 5.839024 3.491787 40 H 12.482367 11.275150 10.588587 4.862777 3.493093 41 H 10.065191 8.802950 8.150295 2.480569 5.648540 42 H 3.934049 3.307954 2.069108 4.966080 12.169208 43 H 4.155831 2.792442 2.085175 5.146339 12.506312 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536847 0.000000 14 C 4.054936 3.612941 1.517824 0.000000 15 C 4.648298 4.115867 2.694936 1.576180 0.000000 16 C 5.027073 5.030167 3.891592 2.589792 1.477061 17 C 5.737456 5.718878 4.986132 3.826821 2.449090 18 C 6.304430 5.854460 5.307237 4.375572 2.812551 19 C 5.799479 4.950652 4.520049 3.903513 2.440597 20 C 4.869295 3.899437 3.187470 2.689089 1.467800 21 C 5.471855 4.787240 2.599108 1.467585 1.586038 22 C 6.607361 6.172966 3.887438 2.619800 2.679883 23 C 8.505727 8.405343 6.089172 4.793031 4.887759 24 C 8.792850 8.376990 6.049969 4.835028 4.714246 25 C 10.190597 9.648021 7.335084 6.190037 5.939853 26 C 11.280834 10.866050 8.499033 7.333468 7.180816 27 C 12.570752 12.058849 9.709660 8.584824 8.346724 28 C 12.874728 12.167446 9.904962 8.852590 8.465657 29 C 11.940606 11.100738 8.933449 7.939703 7.450652 30 C 10.577306 9.797467 7.604979 6.570283 6.121340 31 C 14.269986 13.503933 11.266839 10.247656 9.819883 32 H 1.080236 3.137227 4.463162 4.871250 5.415293 33 H 3.151148 1.079554 2.875936 4.062148 4.426005 34 H 5.111403 5.455353 4.160071 2.758439 2.217991 35 H 7.357907 6.902311 6.352154 5.383926 3.811582 36 H 5.944012 4.883071 2.756835 2.175855 2.211828 37 H 9.280391 9.329731 7.031205 5.733945 5.865828 38 H 11.216995 10.979252 8.583639 7.387443 7.379616 39 H 13.424736 12.994862 10.614515 9.476347 9.296449 40 H 12.362273 11.380563 9.328236 8.420026 7.829789 41 H 9.898653 8.991806 6.910750 5.949472 5.391919 42 H 4.146412 2.666621 1.086123 2.177527 2.913918 43 H 3.904321 3.175805 1.092841 2.119792 3.566068 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781832 2.387771 1.353006 0.000000 20 C 2.439716 2.728369 2.347077 1.338354 0.000000 21 C 2.639228 3.739884 4.070977 3.655343 2.644567 22 C 3.098715 4.144594 4.660784 4.595738 3.858132 23 C 4.749015 5.604996 6.334509 6.635179 6.124398 24 C 4.811408 5.542686 5.966630 6.145839 5.721624 25 C 6.043973 6.588953 6.820198 7.023089 6.761756 26 C 7.161150 7.707006 8.047647 8.346272 8.090305 27 C 8.347446 8.780958 8.986901 9.287738 9.134583 28 C 8.575612 8.889875 8.868657 9.090899 9.046425 29 C 7.677637 7.950281 7.780275 7.900463 7.887826 30 C 6.370763 6.749023 6.679545 6.776626 6.657963 31 C 9.930872 10.168268 10.061481 10.287622 10.318186 32 H 5.552579 6.185610 6.878966 6.532074 5.709924 33 H 5.514294 6.117206 6.007234 4.923577 3.922165 34 H 1.082048 2.112146 3.396917 3.863789 3.430030 35 H 3.309500 2.182001 1.088730 2.160649 3.326697 36 H 3.478095 4.393597 4.389316 3.711924 2.709430 37 H 5.579438 6.380685 7.197271 7.603386 7.135737 38 H 7.264147 7.900884 8.421310 8.772892 8.435982 39 H 9.232949 9.676703 9.953543 10.304675 10.143023 40 H 8.135364 8.303554 7.946659 7.991637 8.076165 41 H 5.778311 6.116257 5.891960 5.864633 5.767110 42 H 4.308444 5.250511 5.277287 4.279119 2.972930 43 H 4.677026 5.874026 6.294267 5.557454 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864651 3.588805 2.539609 1.475930 0.000000 26 C 6.093735 4.721153 3.028611 2.508383 1.400587 27 C 7.279502 5.973870 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209333 4.270314 2.794514 29 C 6.492415 5.521796 4.950470 3.765377 2.422025 30 C 5.132772 4.136954 3.768390 2.486258 1.400036 31 C 8.829587 7.727410 6.620469 5.705550 4.229765 32 H 6.297053 7.320485 9.048921 9.455296 10.881070 33 H 5.004225 6.457181 8.793351 8.604231 9.780473 34 H 2.955121 3.066154 4.302761 4.668348 5.993443 35 H 4.916768 5.316854 6.744189 6.290557 6.954609 36 H 1.085129 2.129934 4.480063 3.913369 4.952056 37 H 4.931858 3.482863 1.080094 2.211295 2.943435 38 H 6.288315 4.840447 2.737644 2.738091 2.162679 39 H 8.220293 6.865255 5.071066 4.653252 3.404501 40 H 6.953425 6.157560 5.889795 4.632796 3.404733 41 H 4.484235 3.744113 4.035087 2.678957 2.147580 42 H 2.758804 4.154203 6.486344 6.218793 7.371941 43 H 3.081960 4.118641 6.094784 6.157267 7.448088 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914072 13.229637 13.601019 12.716247 11.343644 33 H 11.051733 12.176296 12.170667 11.035414 9.787367 34 H 6.966153 8.225456 8.627751 7.874565 6.549003 35 H 8.135667 8.954027 8.743256 7.664287 6.696460 36 H 6.254273 7.324227 7.326282 6.256825 4.969237 37 H 2.922790 4.252808 5.282604 5.303613 4.304188 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612763 9.734909 9.782075 8.715195 7.447388 43 H 8.515119 9.743149 10.027332 9.145530 7.828123 31 32 33 34 35 31 C 0.000000 32 H 15.008780 0.000000 33 H 13.459402 4.166778 0.000000 34 H 10.014501 5.505067 6.080275 0.000000 35 H 9.845762 7.895434 7.002082 4.191046 0.000000 36 H 8.644332 6.866968 4.866053 3.964625 5.170756 37 H 6.622289 9.745365 9.771663 5.007314 7.547370 38 H 4.583020 11.782021 11.258124 6.909665 8.579294 39 H 2.675574 14.046865 13.148570 9.030534 9.908005 40 H 2.676266 13.178800 11.221699 8.456129 7.752727 41 H 4.596074 10.709184 8.915576 6.112020 5.939330 42 H 11.090700 5.195541 2.573252 4.784619 6.269208 43 H 11.391904 4.810910 3.530586 4.754606 7.325204 36 37 38 39 40 36 H 0.000000 37 H 5.552095 0.000000 38 H 6.591046 2.279950 0.000000 39 H 8.313205 4.706319 2.453945 0.000000 40 H 6.588379 6.321212 4.956457 4.302970 0.000000 41 H 4.192265 4.776098 4.296115 4.955309 2.475528 42 H 2.492071 7.491976 8.824299 10.689306 8.994962 43 H 3.226174 6.971186 8.516663 10.593762 9.603715 41 42 43 41 H 0.000000 42 H 6.655173 0.000000 43 H 7.230213 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257177 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7252144792 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6910708133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000008 -0.000012 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2296 1540. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3303 1201. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001377 -0.000000319 -0.000000107 2 9 -0.000000189 -0.000001714 0.000000006 3 9 -0.000001216 0.000001124 0.000000049 4 8 0.000001230 0.000000728 -0.000000118 5 1 0.000001272 0.000000802 -0.000000047 6 7 0.000000197 0.000002075 0.000000061 7 7 0.000000896 0.000001438 -0.000000023 8 7 0.000000339 0.000001766 -0.000000022 9 7 -0.000000003 -0.000000111 -0.000000062 10 7 -0.000001164 -0.000001903 0.000000089 11 6 0.000000791 0.000001635 0.000000034 12 6 -0.000000146 0.000002114 -0.000000067 13 6 0.000000251 0.000001781 0.000000005 14 6 0.000000186 0.000000614 0.000000039 15 6 -0.000000065 0.000000407 0.000000154 16 6 -0.000000031 -0.000000491 -0.000000065 17 6 -0.000000455 -0.000001215 -0.000000029 18 6 -0.000001212 -0.000000669 0.000000002 19 6 -0.000001630 -0.000000350 0.000000112 20 6 -0.000000987 0.000000479 0.000000182 21 6 0.000000137 0.000000703 -0.000000154 22 6 0.000000335 0.000000103 0.000000019 23 6 0.000001231 -0.000000726 -0.000000115 24 6 0.000000454 -0.000000599 -0.000000026 25 6 0.000000134 -0.000000874 -0.000000047 26 6 0.000000588 -0.000001233 -0.000000064 27 6 0.000000260 -0.000001483 -0.000000020 28 6 -0.000000541 -0.000001401 0.000000042 29 6 -0.000000991 -0.000001069 0.000000048 30 6 -0.000000651 -0.000000772 0.000000063 31 6 -0.000000819 -0.000001776 -0.000000043 32 1 0.000001154 0.000001435 -0.000000050 33 1 -0.000000657 0.000002371 0.000000110 34 1 0.000000653 -0.000000665 -0.000000075 35 1 -0.000001645 -0.000001441 0.000000165 36 1 -0.000000402 0.000000851 0.000000101 37 1 0.000001656 -0.000001054 -0.000000144 38 1 0.000001230 -0.000001277 -0.000000109 39 1 0.000000649 -0.000001767 -0.000000084 40 1 -0.000001622 -0.000001013 0.000000099 41 1 -0.000001024 -0.000000526 0.000000064 42 1 -0.000000290 0.000001936 0.000000060 43 1 0.000000719 0.000002087 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002371 RMS 0.000000901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000036 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 72 DE= 5.91D-12 DEPred=-3.32D-11 R=-1.78D-01 Trust test=-1.78D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00161 0.00210 0.00265 0.00958 0.01086 Eigenvalues --- 0.01183 0.01391 0.01503 0.01598 0.01801 Eigenvalues --- 0.01883 0.01890 0.01989 0.02022 0.02090 Eigenvalues --- 0.02100 0.02134 0.02152 0.02159 0.02188 Eigenvalues --- 0.02201 0.02212 0.02226 0.02273 0.02364 Eigenvalues --- 0.02466 0.02513 0.02531 0.02569 0.02695 Eigenvalues --- 0.02863 0.03303 0.04571 0.05237 0.05375 Eigenvalues --- 0.05683 0.06136 0.06528 0.06928 0.07087 Eigenvalues --- 0.07652 0.08385 0.09048 0.10133 0.12267 Eigenvalues --- 0.13022 0.15007 0.15820 0.15953 0.15961 Eigenvalues --- 0.15999 0.16003 0.16010 0.16025 0.16180 Eigenvalues --- 0.16644 0.17650 0.18575 0.20473 0.20991 Eigenvalues --- 0.22027 0.22534 0.22798 0.23008 0.23853 Eigenvalues --- 0.23891 0.24321 0.24485 0.24663 0.24968 Eigenvalues --- 0.25009 0.25327 0.25608 0.26013 0.27925 Eigenvalues --- 0.29195 0.30076 0.30456 0.31180 0.32347 Eigenvalues --- 0.32805 0.33323 0.34291 0.34887 0.35039 Eigenvalues --- 0.35107 0.35166 0.35286 0.35375 0.35412 Eigenvalues --- 0.35453 0.35502 0.35611 0.35752 0.35870 Eigenvalues --- 0.35998 0.36131 0.36577 0.40251 0.41627 Eigenvalues --- 0.42261 0.42564 0.44102 0.45820 0.46453 Eigenvalues --- 0.46674 0.47888 0.48385 0.48771 0.50089 Eigenvalues --- 0.50468 0.51242 0.52148 0.52833 0.53572 Eigenvalues --- 0.55976 0.56691 0.57562 0.58131 0.62868 Eigenvalues --- 0.64376 0.67413 1.28511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.55298275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60740620D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05247 -0.00000 0.00000 0.00000 0.00000 2.05247 R20 2.06517 -0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 0.00000 -0.00000 -0.00000 2.97855 R22 2.77333 -0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 -0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 -0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 0.00000 0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 -0.00000 0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92440 A16 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 0.00000 0.00000 0.00000 0.00000 2.09810 A32 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00001 0.00001 2.11886 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 0.00000 0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 -0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07705 -0.00000 0.00000 0.00000 0.00000 2.07705 A61 2.10750 0.00000 0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 0.00000 -0.00001 -0.00001 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 0.00000 -0.00000 -0.00000 3.12291 D5 -0.84933 -0.00000 0.00000 -0.00000 -0.00000 -0.84933 D6 1.68033 -0.00000 0.00000 -0.00000 -0.00000 1.68033 D7 2.90251 0.00000 0.00000 -0.00000 -0.00000 2.90251 D8 -0.00796 -0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 0.00000 0.00000 0.00000 0.00000 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 -0.00001 -0.00001 -3.11981 D19 0.01967 0.00000 0.00000 -0.00001 -0.00001 0.01966 D20 -0.84168 0.00000 0.00000 0.00001 0.00001 -0.84167 D21 -2.99533 0.00000 0.00000 0.00001 0.00001 -2.99532 D22 1.21491 0.00000 0.00000 0.00001 0.00001 1.21492 D23 2.27159 0.00000 0.00000 0.00002 0.00002 2.27161 D24 0.11794 0.00000 0.00000 0.00002 0.00002 0.11796 D25 -1.95500 0.00000 0.00000 0.00002 0.00002 -1.95498 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 0.00001 0.00001 -3.13042 D28 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 0.00000 -0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 0.00000 -0.00000 -0.00000 1.17677 D31 -1.31005 -0.00000 0.00000 -0.00001 -0.00001 -1.31006 D32 -2.61581 -0.00000 0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 0.00000 0.00000 -0.00000 -0.00000 -2.99542 D34 0.80094 -0.00000 0.00000 -0.00001 -0.00001 0.80093 D35 -0.50482 0.00000 0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89806 0.00000 0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 -0.00001 -0.00001 2.89828 D38 1.59253 0.00000 0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 -0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58385 0.00000 0.00000 0.00001 0.00001 -2.58384 D41 2.44362 -0.00000 0.00000 0.00001 0.00001 2.44362 D42 -0.10716 0.00000 0.00000 0.00001 0.00001 -0.10715 D43 0.08074 0.00000 0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 -0.00000 0.00000 -0.00001 -0.00001 2.67714 D45 -2.39860 0.00000 0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 0.00000 0.00000 -0.00000 -0.00000 0.19780 D47 -2.87879 -0.00000 0.00000 -0.00000 -0.00000 -2.87880 D48 0.27920 -0.00000 0.00000 -0.00000 -0.00000 0.27920 D49 -0.25760 -0.00000 0.00000 -0.00001 -0.00001 -0.25760 D50 2.90040 -0.00000 0.00000 -0.00000 -0.00000 2.90040 D51 2.30481 0.00000 0.00000 -0.00000 -0.00000 2.30481 D52 -0.82038 0.00000 0.00000 -0.00000 -0.00000 -0.82038 D53 0.02712 0.00000 0.00000 0.00001 0.00001 0.02713 D54 3.06911 -0.00000 0.00000 0.00000 0.00000 3.06911 D55 -2.54458 0.00000 0.00000 0.00001 0.00001 -2.54456 D56 0.49742 0.00000 0.00000 0.00001 0.00001 0.49742 D57 1.18259 0.00000 0.00000 0.00002 0.00002 1.18261 D58 -2.05860 -0.00000 0.00000 0.00001 0.00001 -2.05859 D59 -0.23421 0.00000 0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 -0.00000 0.00000 0.00000 0.00000 -2.57215 D61 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05682 0.00000 0.00000 0.00000 0.00000 -0.05682 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D64 -0.20668 -0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84725 -0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46481 0.00000 0.00000 0.00001 0.00001 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48589 0.00000 0.00000 0.00001 0.00001 -2.48588 D71 -0.25182 -0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70799 -0.00000 0.00000 -0.00001 -0.00001 2.70798 D73 2.79025 -0.00000 0.00000 -0.00001 -0.00001 2.79024 D74 -0.24871 -0.00000 0.00000 -0.00000 -0.00000 -0.24871 D75 -0.05479 0.00000 0.00000 0.00003 0.00003 -0.05476 D76 3.07014 0.00000 0.00000 0.00002 0.00002 3.07016 D77 1.28102 0.00000 0.00000 0.00003 0.00003 1.28105 D78 -1.87724 0.00000 0.00000 0.00002 0.00002 -1.87722 D79 -2.67223 0.00000 0.00000 0.00003 0.00003 -2.67220 D80 0.45270 0.00000 0.00000 0.00002 0.00002 0.45272 D81 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 0.00000 0.00000 -0.00000 -0.00000 3.13898 D83 -3.12191 -0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95256 0.00000 0.00000 0.00003 0.00003 -2.95253 D86 0.18961 0.00000 0.00000 0.00003 0.00003 0.18963 D87 0.19958 0.00000 0.00000 0.00003 0.00003 0.19961 D88 -2.94144 0.00000 0.00000 0.00003 0.00003 -2.94142 D89 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13406 0.00000 0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 0.00000 0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.297090D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721820 5.243757 7.310628 2 9 0 -1.084175 8.017467 3.886616 3 9 0 3.937990 9.708408 4.055855 4 8 0 3.114091 5.633790 4.849455 5 1 0 3.284128 5.418554 3.910711 6 7 0 5.213037 7.482197 0.928334 7 7 0 4.354752 6.046532 2.436325 8 7 0 4.959643 7.083860 3.063281 9 7 0 2.065431 7.505616 8.473204 10 7 0 -0.534387 9.408724 15.376992 11 6 0 4.530778 6.334512 1.159222 12 6 0 5.460305 7.926971 2.149614 13 6 0 4.959977 7.156839 4.514389 14 6 0 3.561064 6.918537 5.052946 15 6 0 2.448748 8.030810 4.953227 16 6 0 1.090568 7.559643 4.614020 17 6 0 0.150189 8.435712 4.211116 18 6 0 0.392198 9.854523 4.357312 19 6 0 1.681706 10.263489 4.334124 20 6 0 2.691165 9.395239 4.469486 21 6 0 3.116210 7.540173 6.305736 22 6 0 2.334988 6.873591 7.367697 23 6 0 1.062608 5.467373 8.877207 24 6 0 1.343722 6.721200 9.345026 25 6 0 0.941887 7.282063 10.649760 26 6 0 0.408211 6.470596 11.658897 27 6 0 0.024757 7.012433 12.875024 28 6 0 0.177381 8.385444 13.100757 29 6 0 0.716069 9.205956 12.103668 30 6 0 1.093922 8.652886 10.890234 31 6 0 -0.216183 8.951375 14.359636 32 1 0 4.154072 5.693287 0.375748 33 1 0 5.983940 8.833279 2.413901 34 1 0 0.855409 6.507578 4.707221 35 1 0 -0.445360 10.491049 4.637784 36 1 0 3.761046 8.313025 6.711185 37 1 0 0.503671 4.675704 9.354127 38 1 0 0.298384 5.402900 11.505233 39 1 0 -0.386167 6.376946 13.651037 40 1 0 0.834916 10.268826 12.280714 41 1 0 1.511480 9.282083 10.113495 42 1 0 5.357484 8.124346 4.806931 43 1 0 5.603526 6.368703 4.913124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224072 0.000000 3 F 5.952988 5.301893 0.000000 4 O 2.854455 4.922846 4.232154 0.000000 5 H 3.745770 5.083012 4.341826 0.977998 0.000000 6 N 7.611365 6.978025 4.045139 4.816365 4.107783 7 N 5.597822 5.964047 4.025656 2.744593 1.927280 8 N 5.648843 6.170676 2.986174 2.949438 2.509727 9 N 2.566254 5.587379 5.279370 4.211292 5.163080 10 N 9.354339 11.587346 12.176211 11.763952 12.727062 11 C 6.849802 6.465193 4.486096 4.014453 3.156550 12 C 6.914620 6.771675 3.020715 4.248828 3.758905 13 C 4.686629 6.137309 2.786615 2.416452 2.488881 14 C 3.359290 4.913880 2.986577 1.375416 1.905609 15 C 3.722019 3.690445 2.416082 2.489810 2.934038 16 C 3.610194 2.338424 3.610617 2.803388 3.144934 17 C 4.718641 1.343088 3.998911 4.128311 4.360626 18 C 5.634637 2.403332 3.561582 5.046335 5.314183 19 C 5.835999 3.590957 2.340164 4.873541 5.120589 20 C 5.123135 4.060934 1.350458 3.804174 4.059293 21 C 2.868388 4.870645 3.230872 2.398969 3.203999 22 C 1.742294 5.011692 4.644793 2.913014 3.868947 23 C 1.714274 6.001471 7.035598 4.523170 5.440921 24 C 2.542552 6.113037 6.605223 4.952457 5.915559 25 C 3.989083 7.098300 7.638283 6.409275 7.373842 26 C 4.705119 8.064017 8.986046 7.374994 8.331391 27 C 6.080357 9.112151 10.017955 8.709443 9.670722 28 C 6.766172 9.307380 9.884466 9.180406 10.144519 29 C 6.299506 8.495488 8.683347 8.434126 9.384236 30 C 4.982970 7.361964 7.477405 7.048903 7.998227 31 C 8.196999 10.550343 11.135446 10.608517 11.572080 32 H 7.362777 6.720658 5.450787 4.593381 3.650787 33 H 7.418104 7.265858 2.765461 4.940110 4.603235 34 H 3.020866 2.591360 4.491314 2.425980 2.778323 35 H 6.274937 2.662882 4.490537 6.025567 6.337817 36 H 3.733387 5.616201 3.004860 3.326092 4.055622 37 H 2.445907 6.601690 8.074302 5.293798 6.157398 38 H 4.432404 8.172560 9.342235 7.230553 8.160372 39 H 6.777058 9.925847 11.039225 9.501154 10.452920 40 H 7.123179 8.900135 8.808601 9.049962 9.979015 41 H 4.920202 6.863723 6.539473 6.602160 7.519552 42 H 5.271085 6.507947 2.255734 3.352236 3.524674 43 H 4.699061 6.964014 3.829171 2.596428 2.699485 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175148 6.619201 6.149928 0.000000 10 N 15.668699 14.236182 13.682721 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402976 12 C 1.323061 2.200114 1.340256 7.189610 14.597789 13 C 3.609666 2.432576 1.452942 4.916529 12.379627 14 C 4.478745 2.870024 2.437647 3.778855 11.382428 15 C 4.913455 3.728942 3.282256 3.579525 10.929438 16 C 5.530374 4.205563 4.195343 3.980776 11.040885 17 C 6.108869 5.151350 5.126000 4.764307 11.229078 18 C 6.373878 5.821754 5.496604 5.025699 11.067550 19 C 5.639618 5.341305 4.740249 4.988496 11.295425 20 C 4.749666 4.256184 3.530705 4.471239 11.374447 21 C 5.772045 4.328659 3.757657 2.408993 9.955201 22 C 7.079475 5.392764 5.045892 1.301639 8.877445 23 C 9.190765 7.256625 7.183429 2.307229 7.767357 24 C 9.294699 7.566481 7.257185 1.377042 6.865471 25 C 10.620212 8.979682 8.586985 2.459619 5.389694 26 C 11.800622 10.040461 9.745576 3.737149 4.831699 27 C 13.033125 11.342322 10.983101 4.876844 3.509230 28 C 13.203847 11.689784 11.194422 5.074749 2.595180 29 C 12.168901 10.801828 10.209790 4.229917 3.509901 30 C 10.843296 9.428397 8.869433 2.846417 4.832565 31 C 14.561414 13.095682 12.565207 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556620 16.150029 33 H 2.150959 3.228113 2.128696 7.337067 14.521069 34 H 5.849683 4.197015 4.458630 4.079566 11.144155 35 H 7.404774 6.902263 6.580430 5.470588 10.793977 36 H 6.019961 4.874824 4.031711 2.575214 9.733833 37 H 10.052289 8.035296 8.076487 3.350152 7.730068 38 H 11.846859 9.955575 9.788744 4.091096 5.632997 39 H 13.944169 12.180117 11.881835 5.839022 3.491786 40 H 12.482379 11.275150 10.588601 4.862780 3.493093 41 H 10.065202 8.802950 8.150309 2.480575 5.648541 42 H 3.934049 3.307953 2.069108 4.966084 12.169221 43 H 4.155827 2.792448 2.085175 5.146344 12.506328 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054938 3.612948 1.517824 0.000000 15 C 4.648306 4.115884 2.694935 1.576179 0.000000 16 C 5.027089 5.030192 3.891594 2.589792 1.477063 17 C 5.737478 5.718910 4.986136 3.826821 2.449091 18 C 6.304451 5.854494 5.307239 4.375572 2.812552 19 C 5.799489 4.950678 4.520048 3.903510 2.440594 20 C 4.869299 3.899455 3.187469 2.689089 1.467800 21 C 5.471858 4.787248 2.599105 1.467586 1.586036 22 C 6.607364 6.172974 3.887437 2.619800 2.679881 23 C 8.505729 8.405348 6.089168 4.793029 4.887761 24 C 8.792852 8.376998 6.049970 4.835028 4.714240 25 C 10.190599 9.648030 7.335088 6.190037 5.939843 26 C 11.280835 10.866054 8.499029 7.333465 7.180812 27 C 12.570753 12.058855 9.709659 8.584823 8.346718 28 C 12.874729 12.167458 9.904970 8.852592 8.465644 29 C 11.940606 11.100755 8.933465 7.939707 7.450634 30 C 10.577307 9.797483 7.604994 6.570287 6.121322 31 C 14.269987 13.503946 11.266849 10.247658 9.819869 32 H 1.080236 3.137227 4.463162 4.871250 5.415299 33 H 3.151148 1.079554 2.875935 4.062157 4.426027 34 H 5.111417 5.455373 4.160073 2.758438 2.217991 35 H 7.357931 6.902345 6.352154 5.383923 3.811580 36 H 5.944014 4.883078 2.756831 2.175855 2.211829 37 H 9.280394 9.329735 7.031199 5.733944 5.865832 38 H 11.216996 10.979251 8.583627 7.387437 7.379617 39 H 13.424738 12.994866 10.614510 9.476345 9.296446 40 H 12.362274 11.380585 9.328259 8.420033 7.829766 41 H 9.898653 8.991827 6.910773 5.949479 5.391894 42 H 4.146412 2.666620 1.086123 2.177527 2.913914 43 H 3.904323 3.175799 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781828 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338353 0.000000 21 C 2.639225 3.739880 4.070973 3.655340 2.644570 22 C 3.098707 4.144583 4.660774 4.595732 3.858134 23 C 4.749015 5.604994 6.334508 6.635180 6.124405 24 C 4.811392 5.542662 5.966608 6.145826 5.721623 25 C 6.043948 6.588917 6.820163 7.023069 6.761751 26 C 7.161140 7.706990 8.047631 8.346264 8.090305 27 C 8.347430 8.780932 8.986875 9.287725 9.134581 28 C 8.575580 8.889825 8.868607 9.090870 9.046416 29 C 7.677592 7.950212 7.780204 7.900420 7.887811 30 C 6.370718 6.748956 6.679477 6.776585 6.657948 31 C 9.930838 10.168215 10.061426 10.287590 10.318176 32 H 5.552593 6.185630 6.878985 6.532081 5.709924 33 H 5.514323 6.117245 6.007276 4.923614 3.922192 34 H 1.082048 2.112145 3.396917 3.863785 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478095 4.393596 4.389315 3.711925 2.709437 37 H 5.579442 6.380688 7.197275 7.603390 7.135745 38 H 7.264152 7.900889 8.421314 8.772896 8.435988 39 H 9.232941 9.676689 9.953528 10.304668 10.143024 40 H 8.135308 8.303467 7.946569 7.991582 8.076144 41 H 5.778252 6.116170 5.891870 5.864577 5.767087 42 H 4.308443 5.250511 5.277286 4.279115 2.972927 43 H 4.677028 5.874029 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889247 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093733 4.721152 3.028612 2.508382 1.400587 27 C 7.279501 5.973868 4.409862 3.779600 2.421906 28 C 7.451410 6.309434 5.209332 4.270313 2.794514 29 C 6.492420 5.521797 4.950468 3.765377 2.422025 30 C 5.132777 4.136956 3.768388 2.486258 1.400036 31 C 8.829588 7.727410 6.620468 5.705549 4.229765 32 H 6.297055 7.320487 9.048922 9.455296 10.881069 33 H 5.004236 6.457191 8.793358 8.604242 9.780488 34 H 2.955118 3.066146 4.302760 4.668331 5.993419 35 H 4.916759 5.316838 6.744182 6.290524 6.954560 36 H 1.085129 2.129934 4.480061 3.913372 4.952061 37 H 4.931858 3.482863 1.080094 2.211294 2.943434 38 H 6.288309 4.840443 2.737647 2.738090 2.162679 39 H 8.220291 6.865253 5.071067 4.653252 3.404501 40 H 6.953432 6.157563 5.889792 4.632796 3.404733 41 H 4.484243 3.744117 4.035084 2.678957 2.147580 42 H 2.758801 4.154201 6.486340 6.218795 7.371946 43 H 3.081956 4.118638 6.094775 6.157267 7.448094 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914073 13.229637 13.601016 12.716242 11.343639 33 H 11.051740 12.176306 12.170685 11.035439 9.787391 34 H 6.966143 8.225440 8.627720 7.874521 6.548960 35 H 8.135640 8.953988 8.743185 7.664189 6.696369 36 H 6.254270 7.324227 7.326290 6.256842 4.969256 37 H 2.922792 4.252808 5.282601 5.303609 4.304184 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612759 9.734909 9.782085 8.715215 7.447408 43 H 8.515112 9.743147 10.027344 9.145554 7.828145 31 32 33 34 35 31 C 0.000000 32 H 15.008777 0.000000 33 H 13.459422 4.166778 0.000000 34 H 10.014467 5.505080 6.080299 0.000000 35 H 9.845685 7.895457 7.002125 4.191046 0.000000 36 H 8.644341 6.866969 4.866063 3.964623 5.170748 37 H 6.622286 9.745368 9.771669 5.007316 7.547370 38 H 4.583020 11.782023 11.258124 6.909670 8.579292 39 H 2.675573 14.046866 13.148576 9.030527 9.907980 40 H 2.676266 13.178793 11.221731 8.456075 7.752604 41 H 4.596074 10.709177 8.915608 6.111964 5.939211 42 H 11.090712 5.195540 2.573252 4.784617 6.269202 43 H 11.391918 4.810913 3.530575 4.754608 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591035 2.279958 0.000000 39 H 8.313201 4.706322 2.453946 0.000000 40 H 6.588403 6.321206 4.956457 4.302970 0.000000 41 H 4.192294 4.776091 4.296114 4.955309 2.475528 42 H 2.492067 7.491970 8.824284 10.689300 8.994990 43 H 3.226165 6.971174 8.516642 10.593753 9.603749 41 42 43 41 H 0.000000 42 H 6.655202 0.000000 43 H 7.230248 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257182 0.0643489 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7253457201 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6912020530 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1285. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3305 2663. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2461. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1797 1306. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001320 -0.000000238 -0.000000118 2 9 -0.000000245 -0.000001750 -0.000000028 3 9 -0.000001109 0.000001172 0.000000163 4 8 0.000001071 0.000000589 -0.000000045 5 1 0.000001302 0.000000758 -0.000000126 6 7 0.000000118 0.000002031 -0.000000040 7 7 0.000000924 0.000001441 0.000000032 8 7 0.000000371 0.000001747 -0.000000012 9 7 0.000000067 -0.000000141 0.000000030 10 7 -0.000001119 -0.000001948 0.000000030 11 6 0.000000832 0.000001698 -0.000000008 12 6 -0.000000203 0.000002079 0.000000076 13 6 0.000000255 0.000001676 -0.000000035 14 6 0.000000598 0.000001143 -0.000000041 15 6 -0.000000391 0.000000070 -0.000000150 16 6 0.000000131 -0.000000549 0.000000041 17 6 -0.000000435 -0.000000892 0.000000058 18 6 -0.000001391 -0.000001114 0.000000142 19 6 -0.000001426 0.000000049 0.000000137 20 6 -0.000001047 0.000000296 0.000000032 21 6 -0.000000096 0.000000462 0.000000169 22 6 0.000000466 0.000000069 -0.000000036 23 6 0.000001179 -0.000000742 -0.000000109 24 6 0.000000499 -0.000000552 -0.000000062 25 6 0.000000136 -0.000000879 -0.000000016 26 6 0.000000589 -0.000001224 -0.000000056 27 6 0.000000268 -0.000001500 -0.000000085 28 6 -0.000000519 -0.000001400 0.000000026 29 6 -0.000000985 -0.000001089 0.000000094 30 6 -0.000000654 -0.000000788 0.000000020 31 6 -0.000000891 -0.000001687 0.000000045 32 1 0.000001173 0.000001449 -0.000000063 33 1 -0.000000682 0.000002416 0.000000074 34 1 0.000000650 -0.000000627 -0.000000057 35 1 -0.000001639 -0.000001377 0.000000047 36 1 -0.000000421 0.000000991 0.000000008 37 1 0.000001650 -0.000001076 -0.000000156 38 1 0.000001174 -0.000001277 -0.000000131 39 1 0.000000595 -0.000001775 -0.000000088 40 1 -0.000001570 -0.000001006 0.000000112 41 1 -0.000000983 -0.000000516 0.000000075 42 1 -0.000000278 0.000001945 0.000000058 43 1 0.000000715 0.000002066 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002416 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 0.000000153 RMS 0.000000043 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 73 DE= -2.27D-12 DEPred=-1.30D-11 R= 1.75D-01 Trust test= 1.75D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00119 0.00171 0.00297 0.00972 0.01091 Eigenvalues --- 0.01222 0.01440 0.01492 0.01598 0.01800 Eigenvalues --- 0.01888 0.01891 0.01988 0.02032 0.02097 Eigenvalues --- 0.02101 0.02151 0.02156 0.02172 0.02187 Eigenvalues --- 0.02201 0.02212 0.02226 0.02272 0.02370 Eigenvalues --- 0.02467 0.02515 0.02534 0.02562 0.02701 Eigenvalues --- 0.02886 0.03301 0.04888 0.05257 0.05360 Eigenvalues --- 0.05677 0.06135 0.06532 0.06930 0.07138 Eigenvalues --- 0.07777 0.08380 0.09120 0.10198 0.12272 Eigenvalues --- 0.13051 0.15178 0.15831 0.15960 0.15981 Eigenvalues --- 0.16001 0.16007 0.16011 0.16051 0.16184 Eigenvalues --- 0.16684 0.17673 0.18576 0.20439 0.20995 Eigenvalues --- 0.22031 0.22629 0.22809 0.22991 0.23883 Eigenvalues --- 0.23918 0.24360 0.24581 0.24709 0.24968 Eigenvalues --- 0.25013 0.25313 0.25602 0.26014 0.28053 Eigenvalues --- 0.29339 0.30210 0.30566 0.31061 0.32368 Eigenvalues --- 0.32684 0.33335 0.34370 0.34907 0.35045 Eigenvalues --- 0.35133 0.35189 0.35284 0.35374 0.35410 Eigenvalues --- 0.35452 0.35495 0.35593 0.35752 0.35863 Eigenvalues --- 0.35994 0.36135 0.36506 0.40345 0.41677 Eigenvalues --- 0.42296 0.42564 0.44366 0.45822 0.46620 Eigenvalues --- 0.46675 0.47906 0.48401 0.48981 0.50116 Eigenvalues --- 0.50717 0.51321 0.52132 0.52894 0.53518 Eigenvalues --- 0.56132 0.56691 0.57528 0.58200 0.63007 Eigenvalues --- 0.64371 0.67352 1.28511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-4.53321873D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37912 0.62088 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 0.00000 -0.00000 3.29246 R2 3.23951 0.00000 -0.00000 0.00000 -0.00000 3.23951 R3 2.53807 0.00000 0.00000 -0.00000 0.00000 2.53807 R4 2.55200 0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 -0.00000 0.00000 -0.00000 2.05247 R20 2.06517 0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 0.00000 -0.00000 -0.00000 2.97855 R22 2.77334 0.00000 -0.00000 0.00000 -0.00000 2.77334 R23 2.79124 -0.00000 -0.00000 0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 -0.00000 0.00000 2.99718 R26 2.54527 0.00000 0.00000 -0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 -0.00000 0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 -0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 -0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 -0.00000 0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 0.00000 0.00000 -0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 0.00000 -0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 0.00000 -0.00000 2.09533 A7 2.27729 0.00000 0.00000 -0.00000 0.00000 2.27729 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 -0.00000 0.00000 0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 -0.00000 0.00000 2.14411 A15 1.92440 -0.00000 -0.00000 0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 -0.00000 0.00000 1.89002 A17 1.90531 0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 0.00000 1.96232 A19 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 0.00000 1.90564 A21 1.97542 0.00000 -0.00000 0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 0.00000 -0.00000 0.00000 2.11269 A26 2.02454 0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 0.00000 -0.00000 2.16552 A28 1.95272 0.00000 0.00000 -0.00000 0.00000 1.95272 A29 2.07616 -0.00000 0.00000 -0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 0.00000 -0.00000 2.09336 A31 2.09810 -0.00000 -0.00000 0.00000 -0.00000 2.09809 A32 2.08312 0.00000 0.00000 -0.00000 0.00000 2.08312 A33 2.10185 0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 -0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 -0.00000 0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 -0.00000 0.00000 -0.00000 2.05895 A42 2.11175 0.00000 -0.00000 0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 -0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 -0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 0.00000 -0.00000 0.00000 -0.00000 1.92664 A48 1.94660 0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 -0.00000 -0.00000 0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 0.00000 -0.00000 2.08788 A60 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 -0.00000 0.00000 -0.00000 0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 0.00000 -0.00000 2.09371 A70 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 -0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 -0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 0.00000 -0.00000 2.09559 A76 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 -0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84933 0.00000 0.00000 -0.00000 0.00000 -0.84933 D6 1.68033 0.00000 0.00000 -0.00000 -0.00000 1.68033 D7 2.90251 -0.00000 0.00000 -0.00000 -0.00000 2.90251 D8 -0.00796 0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 -0.00000 0.00000 -0.00000 0.00000 0.00703 D11 -3.13234 0.00000 0.00000 -0.00000 0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 -0.00000 0.00000 -0.00074 D13 3.11802 -0.00000 -0.00000 0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 0.00000 -0.00000 0.00000 -3.11981 D19 0.01966 -0.00000 0.00000 -0.00000 0.00000 0.01967 D20 -0.84167 -0.00000 -0.00001 0.00000 -0.00000 -0.84167 D21 -2.99532 -0.00000 -0.00001 0.00000 -0.00000 -2.99533 D22 1.21492 -0.00000 -0.00001 0.00000 -0.00000 1.21492 D23 2.27161 -0.00000 -0.00001 0.00001 -0.00001 2.27161 D24 0.11796 -0.00000 -0.00001 0.00001 -0.00001 0.11795 D25 -1.95498 -0.00000 -0.00001 0.00001 -0.00001 -1.95499 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 0.00000 -0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 -0.00000 -0.00000 -3.13482 D30 1.17677 -0.00000 0.00000 -0.00000 0.00000 1.17677 D31 -1.31006 0.00000 0.00000 -0.00000 0.00000 -1.31006 D32 -2.61582 -0.00000 0.00000 -0.00000 0.00000 -2.61581 D33 -2.99542 -0.00000 0.00000 -0.00000 0.00000 -2.99542 D34 0.80093 0.00000 0.00000 -0.00000 0.00000 0.80093 D35 -0.50483 -0.00000 0.00000 -0.00000 0.00000 -0.50483 D36 -0.89807 -0.00000 0.00000 -0.00000 0.00000 -0.89807 D37 2.89828 0.00000 0.00001 -0.00000 0.00000 2.89829 D38 1.59253 -0.00000 0.00000 -0.00000 0.00000 1.59253 D39 -0.03306 0.00000 -0.00000 0.00000 -0.00000 -0.03307 D40 -2.58384 -0.00000 -0.00000 0.00000 -0.00000 -2.58384 D41 2.44362 0.00000 -0.00000 0.00000 -0.00000 2.44362 D42 -0.10715 -0.00000 -0.00001 0.00000 -0.00001 -0.10716 D43 0.08074 -0.00000 0.00000 -0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 -0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 -0.00000 0.00000 0.19780 D47 -2.87880 0.00000 0.00000 -0.00000 -0.00000 -2.87880 D48 0.27920 0.00000 0.00000 -0.00000 -0.00000 0.27920 D49 -0.25760 0.00000 0.00000 -0.00000 0.00000 -0.25760 D50 2.90040 0.00000 0.00000 -0.00000 0.00000 2.90040 D51 2.30481 -0.00000 0.00000 -0.00000 -0.00000 2.30481 D52 -0.82038 -0.00000 0.00000 -0.00000 -0.00000 -0.82038 D53 0.02713 -0.00000 -0.00001 0.00001 -0.00000 0.02713 D54 3.06911 0.00000 -0.00000 0.00000 0.00000 3.06911 D55 -2.54456 -0.00000 -0.00001 0.00001 -0.00000 -2.54457 D56 0.49742 -0.00000 -0.00000 0.00000 -0.00000 0.49742 D57 1.18261 -0.00000 -0.00001 0.00001 -0.00000 1.18261 D58 -2.05859 0.00000 -0.00000 0.00000 -0.00000 -2.05859 D59 -0.23421 -0.00000 -0.00000 0.00000 -0.00000 -0.23421 D60 -2.57215 -0.00000 -0.00000 0.00000 0.00000 -2.57215 D61 2.28111 -0.00000 -0.00000 0.00000 -0.00000 2.28111 D62 -0.05682 -0.00000 -0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 -0.00000 -0.00000 0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 -0.00000 0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84724 0.00000 -0.00000 0.00000 -0.00000 -2.84724 D68 0.46482 -0.00000 -0.00000 0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 -0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 -0.00000 0.00000 2.70798 D73 2.79024 0.00000 0.00001 -0.00000 0.00000 2.79024 D74 -0.24871 0.00000 0.00000 -0.00000 -0.00000 -0.24871 D75 -0.05476 -0.00000 -0.00002 -0.00000 -0.00002 -0.05478 D76 3.07016 -0.00000 -0.00001 -0.00000 -0.00002 3.07014 D77 1.28105 -0.00000 -0.00002 -0.00000 -0.00002 1.28103 D78 -1.87722 -0.00000 -0.00001 -0.00000 -0.00001 -1.87723 D79 -2.67220 -0.00000 -0.00002 -0.00000 -0.00002 -2.67222 D80 0.45272 -0.00000 -0.00001 -0.00000 -0.00002 0.45271 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12191 0.00000 -0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 -0.00000 -0.00000 0.00000 -0.00000 0.00956 D85 -2.95253 -0.00000 -0.00002 -0.00000 -0.00002 -2.95255 D86 0.18963 -0.00000 -0.00002 -0.00000 -0.00002 0.18961 D87 0.19961 -0.00000 -0.00002 -0.00000 -0.00002 0.19959 D88 -2.94142 -0.00000 -0.00002 -0.00000 -0.00002 -2.94144 D89 -3.13207 0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 -0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 -0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 -0.00000 0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 -0.00000 0.00000 -0.00437 D105 0.00335 0.00000 -0.00000 0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 -0.00000 0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.887257D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721800 5.243767 7.310621 2 9 0 -1.084175 8.017443 3.886588 3 9 0 3.937980 9.708414 4.055859 4 8 0 3.114098 5.633792 4.849461 5 1 0 3.284140 5.418553 3.910718 6 7 0 5.213040 7.482201 0.928340 7 7 0 4.354766 6.046531 2.436334 8 7 0 4.959648 7.083866 3.063288 9 7 0 2.065428 7.505618 8.473206 10 7 0 -0.534358 9.408719 15.377007 11 6 0 4.530791 6.334510 1.159230 12 6 0 5.460302 7.926980 2.149620 13 6 0 4.959977 7.156848 4.514396 14 6 0 3.561063 6.918542 5.052949 15 6 0 2.448741 8.030807 4.953220 16 6 0 1.090566 7.559632 4.614006 17 6 0 0.150185 8.435696 4.211094 18 6 0 0.392185 9.854508 4.357288 19 6 0 1.681691 10.263482 4.334109 20 6 0 2.691153 9.395237 4.469479 21 6 0 3.116199 7.540179 6.305735 22 6 0 2.334979 6.873596 7.367695 23 6 0 1.062593 5.467381 8.877203 24 6 0 1.343715 6.721204 9.345026 25 6 0 0.941887 7.282064 10.649763 26 6 0 0.408187 6.470602 11.658890 27 6 0 0.024740 7.012436 12.875021 28 6 0 0.177395 8.385442 13.100767 29 6 0 0.716108 9.205949 12.103687 30 6 0 1.093954 8.652882 10.890250 31 6 0 -0.216161 8.951371 14.359649 32 1 0 4.154092 5.693280 0.375757 33 1 0 5.983928 8.833294 2.413905 34 1 0 0.855412 6.507566 4.707208 35 1 0 -0.445379 10.491030 4.637752 36 1 0 3.761029 8.313037 6.711184 37 1 0 0.503653 4.675712 9.354121 38 1 0 0.298334 5.402910 11.505216 39 1 0 -0.386203 6.376952 13.651025 40 1 0 0.834979 10.268815 12.280744 41 1 0 1.511530 9.282076 10.113519 42 1 0 5.357479 8.124358 4.806937 43 1 0 5.603528 6.368717 4.913135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224058 0.000000 3 F 5.952983 5.301893 0.000000 4 O 2.854457 4.922846 4.232154 0.000000 5 H 3.745770 5.083010 4.341829 0.977998 0.000000 6 N 7.611363 6.978010 4.045142 4.816364 4.107783 7 N 5.597823 5.964043 4.025662 2.744594 1.927280 8 N 5.648846 6.170671 2.986177 2.949438 2.509727 9 N 2.566253 5.587399 5.279366 4.211291 5.163080 10 N 9.354339 11.587394 12.176207 11.763951 12.727063 11 C 6.849800 6.465183 4.486102 4.014452 3.156550 12 C 6.914620 6.771663 3.020715 4.248827 3.758904 13 C 4.686635 6.137308 2.786614 2.416452 2.488881 14 C 3.359292 4.913880 2.986576 1.375416 1.905609 15 C 3.722013 3.690445 2.416082 2.489809 2.934037 16 C 3.610183 2.338424 3.610617 2.803387 3.144933 17 C 4.718628 1.343088 3.998912 4.128311 4.360625 18 C 5.634624 2.403332 3.561582 5.046334 5.314182 19 C 5.835990 3.590958 2.340164 4.873542 5.120590 20 C 5.123128 4.060934 1.350458 3.804174 4.059294 21 C 2.868389 4.870647 3.230868 2.398968 3.203998 22 C 1.742294 5.011697 4.644789 2.913013 3.868946 23 C 1.714274 6.001472 7.035593 4.523170 5.440921 24 C 2.542552 6.113055 6.605219 4.952456 5.915560 25 C 3.989084 7.098327 7.638279 6.409275 7.373842 26 C 4.705119 8.064028 8.986042 7.374994 8.331391 27 C 6.080357 9.112171 10.017951 8.709443 9.670722 28 C 6.766173 9.307421 9.884463 9.180406 10.144520 29 C 6.299507 8.495545 8.683344 8.434125 9.384237 30 C 4.982971 7.362018 7.477401 7.048902 7.998228 31 C 8.197000 10.550387 11.135442 10.608516 11.572081 32 H 7.362774 6.720648 5.450794 4.593381 3.650787 33 H 7.418104 7.265844 2.765457 4.940108 4.603234 34 H 3.020857 2.591360 4.491314 2.425979 2.778320 35 H 6.274923 2.662881 4.490537 6.025567 6.337816 36 H 3.733390 5.616201 3.004852 3.326092 4.055622 37 H 2.445907 6.601688 8.074296 5.293798 6.157398 38 H 4.432404 8.172552 9.342232 7.230553 8.160372 39 H 6.777058 9.925856 11.039221 9.501154 10.452919 40 H 7.123179 8.900207 8.808598 9.049961 9.979016 41 H 4.920203 6.863793 6.539470 6.602159 7.519554 42 H 5.271091 6.507947 2.255732 3.352236 3.524674 43 H 4.699071 6.964013 3.829170 2.596427 2.699484 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175145 6.619201 6.149926 0.000000 10 N 15.668696 14.236182 13.682716 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402976 12 C 1.323061 2.200114 1.340256 7.189607 14.597783 13 C 3.609666 2.432576 1.452942 4.916526 12.379619 14 C 4.478743 2.870025 2.437647 3.778854 11.382427 15 C 4.913448 3.728941 3.282254 3.579532 10.929449 16 C 5.530363 4.205560 4.195339 3.980791 11.040910 17 C 6.108856 5.151348 5.125996 4.764325 11.229113 18 C 6.373866 5.821753 5.496600 5.025714 11.067584 19 C 5.639611 5.341307 4.740248 4.988506 11.295446 20 C 4.749661 4.256186 3.530705 4.471243 11.374457 21 C 5.772042 4.328660 3.757657 2.408992 9.955199 22 C 7.079472 5.392764 5.045892 1.301639 8.877445 23 C 9.190763 7.256626 7.183430 2.307229 7.767358 24 C 9.294697 7.566481 7.257184 1.377042 6.865471 25 C 10.620210 8.979683 8.586984 2.459618 5.389694 26 C 11.800621 10.040462 9.745577 3.737151 4.831699 27 C 13.033123 11.342323 10.983101 4.876845 3.509231 28 C 13.203845 11.689785 11.194419 5.074749 2.595180 29 C 12.168898 10.801827 10.209784 4.229915 3.509901 30 C 10.843293 9.428396 8.869427 2.846415 4.832565 31 C 14.561412 13.095683 12.565203 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556621 16.150033 33 H 2.150959 3.228113 2.128696 7.337062 14.521060 34 H 5.849673 4.197011 4.458625 4.079582 11.144181 35 H 7.404762 6.902261 6.580427 5.470607 10.794022 36 H 6.019959 4.874825 4.031711 2.575210 9.733826 37 H 10.052287 8.035297 8.076489 3.350153 7.730070 38 H 11.846859 9.955577 9.788749 4.091099 5.632997 39 H 13.944168 12.180118 11.881836 5.839024 3.491787 40 H 12.482376 11.275149 10.588592 4.862778 3.493093 41 H 10.065199 8.802949 8.150301 2.480571 5.648540 42 H 3.934049 3.307953 2.069108 4.966081 12.169212 43 H 4.155829 2.792446 2.085175 5.146339 12.506314 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612946 1.517824 0.000000 15 C 4.648302 4.115878 2.694936 1.576179 0.000000 16 C 5.027081 5.030182 3.891594 2.589792 1.477062 17 C 5.737470 5.718899 4.986135 3.826821 2.449091 18 C 6.304445 5.854484 5.307239 4.375572 2.812551 19 C 5.799487 4.950671 4.520049 3.903511 2.440595 20 C 4.869298 3.899450 3.187470 2.689088 1.467800 21 C 5.471857 4.787246 2.599107 1.467586 1.586037 22 C 6.607363 6.172971 3.887437 2.619800 2.679883 23 C 8.505728 8.405346 6.089170 4.793030 4.887761 24 C 8.792851 8.376995 6.049969 4.835028 4.714244 25 C 10.190599 9.648027 7.335084 6.190037 5.939851 26 C 11.280835 10.866054 8.499031 7.333467 7.180816 27 C 12.570753 12.058854 9.709659 8.584824 8.346723 28 C 12.874730 12.167453 9.904963 8.852591 8.465654 29 C 11.940607 11.100747 8.933453 7.939704 7.450648 30 C 10.577308 9.797476 7.604983 6.570285 6.121335 31 C 14.269988 13.503940 11.266842 10.247657 9.819879 32 H 1.080236 3.137226 4.463162 4.871250 5.415295 33 H 3.151148 1.079554 2.875935 4.062154 4.426020 34 H 5.111409 5.455364 4.160072 2.758439 2.217991 35 H 7.357924 6.902335 6.352154 5.383924 3.811581 36 H 5.944013 4.883077 2.756833 2.175855 2.211829 37 H 9.280392 9.329734 7.031202 5.733945 5.865830 38 H 11.216995 10.979254 8.583635 7.387441 7.379617 39 H 13.424737 12.994866 10.614513 9.476347 9.296449 40 H 12.362275 11.380575 9.328243 8.420028 7.829783 41 H 9.898655 8.991817 6.910757 5.949474 5.391912 42 H 4.146412 2.666621 1.086123 2.177527 2.913916 43 H 3.904322 3.175801 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639226 3.739881 4.070973 3.655340 2.644568 22 C 3.098712 4.144588 4.660777 4.595733 3.858133 23 C 4.749015 5.604993 6.334506 6.635177 6.124401 24 C 4.811403 5.542675 5.966618 6.145832 5.721625 25 C 6.043965 6.588939 6.820182 7.023080 6.761756 26 C 7.161147 7.706998 8.047638 8.346267 8.090306 27 C 8.347441 8.780947 8.986888 9.287732 9.134584 28 C 8.575602 8.889856 8.868636 9.090887 9.046424 29 C 7.677624 7.950257 7.780248 7.900447 7.887824 30 C 6.370749 6.748999 6.679519 6.776611 6.657960 31 C 9.930862 10.168249 10.061459 10.287610 10.318185 32 H 5.552586 6.185622 6.878979 6.532080 5.709924 33 H 5.514313 6.117232 6.007263 4.923603 3.922184 34 H 1.082048 2.112146 3.396917 3.863787 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478095 4.393596 4.389313 3.711922 2.709433 37 H 5.579440 6.380685 7.197269 7.603385 7.135741 38 H 7.264149 7.900883 8.421307 8.772891 8.435985 39 H 9.232946 9.676695 9.953534 10.304670 10.143025 40 H 8.135347 8.303524 7.946626 7.991618 8.076161 41 H 5.778293 6.116227 5.891927 5.864613 5.767105 42 H 4.308443 5.250511 5.277286 4.279116 2.972928 43 H 4.677027 5.874028 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093734 4.721153 3.028611 2.508383 1.400587 27 C 7.279502 5.973869 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209333 4.270314 2.794514 29 C 6.492417 5.521796 4.950469 3.765377 2.422025 30 C 5.132773 4.136955 3.768389 2.486258 1.400036 31 C 8.829587 7.727410 6.620469 5.705550 4.229765 32 H 6.297054 7.320486 9.048921 9.455296 10.881070 33 H 5.004233 6.457188 8.793357 8.604239 9.780483 34 H 2.955120 3.066152 4.302763 4.668344 5.993437 35 H 4.916760 5.316842 6.744180 6.290538 6.954584 36 H 1.085129 2.129934 4.480062 3.913370 4.952057 37 H 4.931858 3.482863 1.080094 2.211295 2.943435 38 H 6.288313 4.840446 2.737645 2.738091 2.162679 39 H 8.220293 6.865255 5.071066 4.653252 3.404501 40 H 6.953428 6.157561 5.889794 4.632796 3.404733 41 H 4.484238 3.744114 4.035087 2.678957 2.147580 42 H 2.758803 4.154202 6.486343 6.218793 7.371942 43 H 3.081958 4.118639 6.094780 6.157265 7.448087 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914072 13.229637 13.601019 12.716246 11.343643 33 H 11.051740 12.176304 12.170678 11.035428 9.787380 34 H 6.966151 8.225453 8.627744 7.874553 6.548992 35 H 8.135649 8.954005 8.743224 7.664246 6.696421 36 H 6.254272 7.324227 7.326284 6.256830 4.969243 37 H 2.922790 4.252808 5.282603 5.303612 4.304187 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612762 9.734909 9.782078 8.715201 7.447394 43 H 8.515114 9.743145 10.027333 9.145535 7.828127 31 32 33 34 35 31 C 0.000000 32 H 15.008780 0.000000 33 H 13.459414 4.166778 0.000000 34 H 10.014493 5.505071 6.080289 0.000000 35 H 9.845728 7.895450 7.002112 4.191046 0.000000 36 H 8.644334 6.866969 4.866061 3.964625 5.170748 37 H 6.622288 9.745366 9.771668 5.007317 7.547364 38 H 4.583020 11.782021 11.258127 6.909668 8.579285 39 H 2.675573 14.046865 13.148576 9.030534 9.907988 40 H 2.676266 13.178799 11.221716 8.456114 7.752678 41 H 4.596074 10.709183 8.915593 6.112004 5.939283 42 H 11.090703 5.195540 2.573252 4.784618 6.269204 43 H 11.391905 4.810912 3.530579 4.754607 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591042 2.279952 0.000000 39 H 8.313204 4.706320 2.453946 0.000000 40 H 6.588386 6.321210 4.956457 4.302970 0.000000 41 H 4.192274 4.776096 4.296114 4.955309 2.475528 42 H 2.492069 7.491973 8.824294 10.689303 8.994970 43 H 3.226169 6.971180 8.516654 10.593757 9.603723 41 42 43 41 H 0.000000 42 H 6.655182 0.000000 43 H 7.230222 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257178 0.0643488 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7251299569 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6909862949 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1306. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1797 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2001. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2341 1939. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001359 -0.000000333 -0.000000084 2 9 -0.000000158 -0.000001715 0.000000011 3 9 -0.000001260 0.000001112 0.000000114 4 8 0.000001146 0.000000642 -0.000000120 5 1 0.000001279 0.000000792 -0.000000038 6 7 0.000000155 0.000002036 -0.000000007 7 7 0.000000914 0.000001535 -0.000000077 8 7 0.000000342 0.000001790 -0.000000010 9 7 -0.000000062 -0.000000090 0.000000049 10 7 -0.000001134 -0.000001971 -0.000000053 11 6 0.000000727 0.000001568 0.000000002 12 6 -0.000000121 0.000002087 0.000000112 13 6 0.000000286 0.000001739 0.000000001 14 6 0.000000378 0.000000783 -0.000000057 15 6 -0.000000085 0.000000372 0.000000035 16 6 0.000000012 -0.000000526 -0.000000003 17 6 -0.000000623 -0.000001086 -0.000000020 18 6 -0.000001188 -0.000000820 0.000000111 19 6 -0.000001439 -0.000000307 0.000000132 20 6 -0.000001061 0.000000542 0.000000006 21 6 0.000000058 0.000000591 0.000000004 22 6 0.000000418 0.000000055 -0.000000048 23 6 0.000001263 -0.000000669 -0.000000094 24 6 0.000000440 -0.000000610 -0.000000021 25 6 0.000000149 -0.000000851 -0.000000033 26 6 0.000000684 -0.000001207 -0.000000137 27 6 0.000000295 -0.000001691 -0.000000054 28 6 -0.000000495 -0.000001506 -0.000000145 29 6 -0.000000970 -0.000000934 -0.000000124 30 6 -0.000000697 -0.000000887 -0.000000010 31 6 -0.000000977 -0.000001525 0.000000452 32 1 0.000001151 0.000001447 -0.000000074 33 1 -0.000000649 0.000002397 0.000000103 34 1 0.000000640 -0.000000707 -0.000000059 35 1 -0.000001673 -0.000001396 0.000000120 36 1 -0.000000409 0.000000931 0.000000056 37 1 0.000001668 -0.000001057 -0.000000161 38 1 0.000001261 -0.000001273 -0.000000080 39 1 0.000000662 -0.000001776 -0.000000031 40 1 -0.000001669 -0.000000972 0.000000110 41 1 -0.000001065 -0.000000509 0.000000070 42 1 -0.000000291 0.000001934 0.000000060 43 1 0.000000735 0.000002066 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002397 RMS 0.000000904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000088 Search for a local minimum. Step number 74 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 74 DE= -4.55D-13 DEPred=-1.89D-11 R= 2.41D-02 Trust test= 2.41D-02 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00165 0.00253 0.00363 0.00895 0.01082 Eigenvalues --- 0.01200 0.01354 0.01506 0.01600 0.01801 Eigenvalues --- 0.01884 0.01890 0.01973 0.02020 0.02091 Eigenvalues --- 0.02100 0.02120 0.02152 0.02159 0.02188 Eigenvalues --- 0.02202 0.02212 0.02228 0.02272 0.02361 Eigenvalues --- 0.02471 0.02517 0.02540 0.02561 0.02698 Eigenvalues --- 0.02853 0.03305 0.04481 0.05254 0.05370 Eigenvalues --- 0.05675 0.06144 0.06513 0.06940 0.07113 Eigenvalues --- 0.07505 0.08366 0.09041 0.10154 0.12259 Eigenvalues --- 0.13022 0.14928 0.15803 0.15916 0.15960 Eigenvalues --- 0.15997 0.16001 0.16009 0.16021 0.16172 Eigenvalues --- 0.16622 0.17613 0.18575 0.20471 0.20983 Eigenvalues --- 0.22026 0.22416 0.22829 0.23000 0.23871 Eigenvalues --- 0.23908 0.24307 0.24452 0.24682 0.24963 Eigenvalues --- 0.25010 0.25350 0.25647 0.26014 0.27916 Eigenvalues --- 0.29180 0.29880 0.30510 0.31095 0.32344 Eigenvalues --- 0.32754 0.33318 0.34235 0.34880 0.35036 Eigenvalues --- 0.35088 0.35163 0.35279 0.35376 0.35409 Eigenvalues --- 0.35444 0.35473 0.35606 0.35749 0.35861 Eigenvalues --- 0.35995 0.36087 0.36575 0.40218 0.41494 Eigenvalues --- 0.42192 0.42563 0.44269 0.45819 0.46397 Eigenvalues --- 0.46665 0.47873 0.48406 0.48649 0.50058 Eigenvalues --- 0.50372 0.51229 0.52124 0.52842 0.53550 Eigenvalues --- 0.56043 0.56698 0.57566 0.58130 0.62892 Eigenvalues --- 0.64383 0.67682 1.28379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.00962711D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28360 0.71640 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 0.00000 -0.00000 0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05247 -0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 0.00000 0.00000 0.00000 2.97855 R22 2.77334 0.00000 0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 -0.00000 0.00000 0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 -0.00000 0.00000 0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 -0.00000 0.00000 2.79168 R33 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 -0.00000 0.00000 -0.00000 2.64522 R42 2.04832 0.00000 -0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 -0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 -0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 -0.00000 0.00000 1.79365 A5 1.91029 0.00000 -0.00000 0.00000 -0.00000 1.91029 A6 2.09533 0.00000 0.00000 -0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 0.00000 0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 0.00000 -0.00000 2.00039 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 -0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 0.00000 -0.00000 2.14411 A15 1.92439 -0.00000 0.00000 -0.00000 0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 -0.00000 0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 0.00000 -0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 -0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 -0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 0.00000 -0.00000 0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 -0.00000 0.00000 -0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 0.00000 -0.00000 0.00000 0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A30 2.09336 0.00000 0.00000 -0.00000 0.00000 2.09336 A31 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 0.00000 -0.00000 0.00000 -0.00000 2.08312 A33 2.10185 0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 0.00000 -0.00000 2.08388 A37 2.04220 0.00000 -0.00000 0.00000 0.00000 2.04220 A38 2.06090 0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 0.00000 0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 0.00000 0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 -0.00000 0.00000 0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 0.00000 -0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 -0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 -0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 -0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 0.00000 -0.00000 2.24898 A55 1.99704 0.00000 0.00000 -0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 -0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A61 2.10750 0.00000 -0.00000 0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 -0.00000 0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 0.00000 -0.00000 0.00000 2.09702 A68 2.09245 0.00000 -0.00000 0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 -0.00000 0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 -0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 -0.00000 0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84933 0.00000 -0.00000 0.00000 0.00000 -0.84933 D6 1.68033 0.00000 0.00000 0.00000 0.00000 1.68033 D7 2.90251 -0.00000 0.00000 0.00000 0.00000 2.90251 D8 -0.00796 -0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 0.00000 -0.00000 0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 -0.00000 0.00000 3.11801 D14 0.00550 0.00000 0.00000 -0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 -0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 -0.00000 0.00000 -0.00000 0.01966 D20 -0.84167 0.00000 0.00000 -0.00000 -0.00000 -0.84167 D21 -2.99533 0.00000 0.00000 -0.00000 -0.00000 -2.99533 D22 1.21492 0.00000 0.00000 -0.00000 0.00000 1.21492 D23 2.27161 0.00000 0.00000 -0.00000 0.00000 2.27161 D24 0.11795 0.00000 0.00000 -0.00000 0.00000 0.11795 D25 -1.95499 0.00000 0.00000 -0.00000 0.00000 -1.95499 D26 -0.00365 0.00000 0.00000 -0.00000 0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17677 0.00000 -0.00000 0.00000 -0.00000 1.17677 D31 -1.31006 -0.00000 -0.00000 0.00000 -0.00000 -1.31006 D32 -2.61581 0.00000 -0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 0.00000 -0.00000 0.00000 -0.00000 -2.99542 D34 0.80093 0.00000 -0.00000 0.00000 -0.00000 0.80093 D35 -0.50483 0.00000 -0.00000 0.00000 0.00000 -0.50483 D36 -0.89807 0.00000 -0.00000 0.00000 -0.00000 -0.89807 D37 2.89829 0.00000 -0.00000 0.00000 -0.00000 2.89829 D38 1.59253 0.00000 -0.00000 0.00000 0.00000 1.59253 D39 -0.03307 -0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 -0.00000 0.00000 -0.00000 0.00000 -2.58384 D41 2.44362 -0.00000 0.00000 -0.00000 0.00000 2.44362 D42 -0.10716 -0.00000 0.00000 -0.00000 0.00000 -0.10716 D43 0.08074 0.00000 -0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 0.00000 -0.00000 0.00000 0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 0.00000 -0.00000 0.00000 -0.00000 0.19780 D47 -2.87880 -0.00000 0.00000 -0.00000 0.00000 -2.87880 D48 0.27920 -0.00000 0.00000 -0.00000 0.00000 0.27920 D49 -0.25760 -0.00000 -0.00000 0.00000 0.00000 -0.25760 D50 2.90040 0.00000 -0.00000 0.00000 0.00000 2.90040 D51 2.30481 -0.00000 0.00000 0.00000 0.00000 2.30481 D52 -0.82038 -0.00000 0.00000 0.00000 0.00000 -0.82038 D53 0.02713 0.00000 0.00000 -0.00000 -0.00000 0.02712 D54 3.06911 0.00000 -0.00000 0.00000 -0.00000 3.06911 D55 -2.54457 0.00000 0.00000 -0.00001 -0.00000 -2.54457 D56 0.49742 0.00000 0.00000 -0.00000 -0.00000 0.49742 D57 1.18261 0.00000 0.00000 -0.00000 -0.00000 1.18260 D58 -2.05859 0.00000 0.00000 -0.00000 -0.00000 -2.05859 D59 -0.23421 0.00000 0.00000 -0.00000 0.00000 -0.23421 D60 -2.57215 0.00000 -0.00000 0.00000 0.00000 -2.57215 D61 2.28111 0.00000 0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 0.00000 -0.00000 0.00000 -0.05682 D63 3.12939 0.00000 0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 0.00000 0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 -0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 0.00000 0.00000 -0.00000 -0.00000 -2.84724 D68 0.46482 -0.00000 0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 0.00000 0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 0.00000 0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 0.00000 0.00000 2.70798 D73 2.79024 0.00000 -0.00000 0.00001 0.00000 2.79025 D74 -0.24871 0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05478 0.00000 0.00001 0.00000 0.00001 -0.05477 D76 3.07014 0.00000 0.00001 0.00000 0.00001 3.07016 D77 1.28103 0.00000 0.00001 0.00000 0.00001 1.28104 D78 -1.87723 0.00000 0.00001 0.00000 0.00001 -1.87722 D79 -2.67222 0.00000 0.00001 -0.00000 0.00001 -2.67220 D80 0.45271 0.00000 0.00001 0.00000 0.00001 0.45272 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D83 -3.12191 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 -0.00000 0.00000 0.00956 D85 -2.95255 0.00000 0.00001 -0.00000 0.00001 -2.95254 D86 0.18961 0.00000 0.00001 0.00000 0.00001 0.18963 D87 0.19959 0.00000 0.00001 0.00000 0.00002 0.19960 D88 -2.94144 0.00000 0.00001 0.00000 0.00002 -2.94142 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 -0.00000 0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 -0.00000 0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 -0.00000 0.00000 0.00149 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 0.000019 0.000004 NO Predicted change in Energy=-3.284604D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721821 5.243756 7.310628 2 9 0 -1.084174 8.017462 3.886619 3 9 0 3.937992 9.708410 4.055866 4 8 0 3.114095 5.633789 4.849456 5 1 0 3.284133 5.418552 3.910712 6 7 0 5.213026 7.482203 0.928332 7 7 0 4.354754 6.046532 2.436324 8 7 0 4.959642 7.083861 3.063279 9 7 0 2.065437 7.505613 8.473206 10 7 0 -0.534392 9.408729 15.376988 11 6 0 4.530773 6.334515 1.159221 12 6 0 5.460296 7.926977 2.149612 13 6 0 4.959979 7.156839 4.514387 14 6 0 3.561067 6.918536 5.052947 15 6 0 2.448750 8.030807 4.953228 16 6 0 1.090570 7.559639 4.614022 17 6 0 0.150191 8.435708 4.211118 18 6 0 0.392198 9.854519 4.357313 19 6 0 1.681706 10.263488 4.334127 20 6 0 2.691165 9.395237 4.469490 21 6 0 3.116213 7.540170 6.305737 22 6 0 2.334993 6.873588 7.367698 23 6 0 1.062609 5.467373 8.877208 24 6 0 1.343725 6.721199 9.345027 25 6 0 0.941889 7.282062 10.649760 26 6 0 0.408204 6.470598 11.658894 27 6 0 0.024748 7.012436 12.875021 28 6 0 0.177379 8.385446 13.100755 29 6 0 0.716077 9.205955 12.103669 30 6 0 1.093931 8.652885 10.890235 31 6 0 -0.216187 8.951379 14.359633 32 1 0 4.154068 5.693289 0.375747 33 1 0 5.983927 8.833288 2.413899 34 1 0 0.855412 6.507574 4.707223 35 1 0 -0.445361 10.491044 4.637782 36 1 0 3.761048 8.313025 6.711185 37 1 0 0.503670 4.675704 9.354127 38 1 0 0.298371 5.402903 11.505228 39 1 0 -0.386183 6.376951 13.651031 40 1 0 0.834928 10.268825 12.280717 41 1 0 1.511496 9.282080 10.113499 42 1 0 5.357486 8.124346 4.806930 43 1 0 5.603529 6.368703 4.913120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224068 0.000000 3 F 5.952984 5.301895 0.000000 4 O 2.854456 4.922846 4.232154 0.000000 5 H 3.745771 5.083013 4.341830 0.977998 0.000000 6 N 7.611364 6.978014 4.045143 4.816364 4.107783 7 N 5.597823 5.964047 4.025662 2.744594 1.927280 8 N 5.648845 6.170673 2.986177 2.949438 2.509727 9 N 2.566254 5.587380 5.279362 4.211292 5.163080 10 N 9.354339 11.587341 12.176199 11.763952 12.727063 11 C 6.849801 6.465187 4.486102 4.014453 3.156550 12 C 6.914619 6.771666 3.020715 4.248827 3.758903 13 C 4.686632 6.137308 2.786614 2.416452 2.488880 14 C 3.359291 4.913880 2.986576 1.375416 1.905609 15 C 3.722018 3.690444 2.416082 2.489809 2.934039 16 C 3.610191 2.338424 3.610618 2.803387 3.144935 17 C 4.718637 1.343088 3.998913 4.128311 4.360627 18 C 5.634634 2.403332 3.561582 5.046334 5.314183 19 C 5.835998 3.590959 2.340164 4.873543 5.120592 20 C 5.123133 4.060934 1.350458 3.804174 4.059294 21 C 2.868388 4.870646 3.230867 2.398969 3.203999 22 C 1.742294 5.011692 4.644788 2.913014 3.868947 23 C 1.714274 6.001467 7.035592 4.523170 5.440921 24 C 2.542552 6.113036 6.605215 4.952457 5.915560 25 C 3.989084 7.098297 7.638274 6.409276 7.373842 26 C 4.705119 8.064009 8.986037 7.374995 8.331392 27 C 6.080358 9.112143 10.017946 8.709444 9.670723 28 C 6.766172 9.307375 9.884455 9.180406 10.144519 29 C 6.299506 8.495488 8.683336 8.434125 9.384235 30 C 4.982970 7.361966 7.477394 7.048902 7.998227 31 C 8.197000 10.550337 11.135434 10.608517 11.572080 32 H 7.362777 6.720653 5.450795 4.593381 3.650787 33 H 7.418102 7.265846 2.765456 4.940108 4.603233 34 H 3.020863 2.591360 4.491316 2.425980 2.778324 35 H 6.274935 2.662881 4.490537 6.025567 6.337818 36 H 3.733388 5.616200 3.004851 3.326092 4.055622 37 H 2.445907 6.601684 8.074296 5.293798 6.157398 38 H 4.432404 8.172549 9.342228 7.230554 8.160373 39 H 6.777058 9.925835 11.039216 9.501155 10.452921 40 H 7.123178 8.900138 8.808588 9.049961 9.979014 41 H 4.920201 6.863730 6.539461 6.602159 7.519552 42 H 5.271087 6.507947 2.255731 3.352236 3.524673 43 H 4.699065 6.964013 3.829170 2.596428 2.699483 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175145 6.619202 6.149927 0.000000 10 N 15.668694 14.236183 13.682721 7.618607 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402973 12 C 1.323061 2.200113 1.340256 7.189607 14.597786 13 C 3.609666 2.432576 1.452942 4.916530 12.379629 14 C 4.478743 2.870025 2.437647 3.778854 11.382428 15 C 4.913448 3.728941 3.282254 3.579526 10.929436 16 C 5.530366 4.205562 4.195341 3.980777 11.040882 17 C 6.108859 5.151350 5.125997 4.764308 11.229073 18 C 6.373866 5.821753 5.496600 5.025700 11.067544 19 C 5.639610 5.341307 4.740247 4.988497 11.295419 20 C 4.749661 4.256185 3.530704 4.471237 11.374441 21 C 5.772042 4.328660 3.757657 2.408993 9.955201 22 C 7.079472 5.392764 5.045892 1.301639 8.877445 23 C 9.190763 7.256626 7.183430 2.307229 7.767358 24 C 9.294696 7.566482 7.257185 1.377042 6.865471 25 C 10.620209 8.979683 8.586985 2.459619 5.389694 26 C 11.800620 10.040462 9.745577 3.737149 4.831700 27 C 13.033122 11.342323 10.983103 4.876844 3.509231 28 C 13.203843 11.689785 11.194422 5.074749 2.595180 29 C 12.168896 10.801827 10.209788 4.229917 3.509902 30 C 10.843291 9.428396 8.869431 2.846416 4.832565 31 C 14.561410 13.095683 12.565207 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556620 16.150027 33 H 2.150959 3.228113 2.128696 7.337062 14.521064 34 H 5.849677 4.197015 4.458628 4.079567 11.144152 35 H 7.404761 6.902261 6.580427 5.470592 10.793974 36 H 6.019958 4.874825 4.031711 2.575214 9.733833 37 H 10.052287 8.035297 8.076488 3.350152 7.730068 38 H 11.846859 9.955578 9.788747 4.091097 5.632997 39 H 13.944167 12.180119 11.881837 5.839023 3.491787 40 H 12.482373 11.275149 10.588598 4.862780 3.493093 41 H 10.065196 8.802948 8.150305 2.480574 5.648541 42 H 3.934049 3.307953 2.069108 4.966085 12.169223 43 H 4.155829 2.792446 2.085175 5.146346 12.506333 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612946 1.517824 0.000000 15 C 4.648303 4.115878 2.694935 1.576179 0.000000 16 C 5.027084 5.030184 3.891594 2.589792 1.477062 17 C 5.737473 5.718901 4.986135 3.826821 2.449090 18 C 6.304445 5.854483 5.307238 4.375572 2.812551 19 C 5.799486 4.950670 4.520049 3.903512 2.440595 20 C 4.869297 3.899449 3.187469 2.689089 1.467800 21 C 5.471857 4.787246 2.599106 1.467586 1.586037 22 C 6.607363 6.172971 3.887437 2.619800 2.679882 23 C 8.505728 8.405346 6.089170 4.793030 4.887760 24 C 8.792851 8.376995 6.049972 4.835028 4.714239 25 C 10.190597 9.648027 7.335089 6.190037 5.939843 26 C 11.280835 10.866053 8.499033 7.333467 7.180811 27 C 12.570752 12.058854 9.709663 8.584824 8.346716 28 C 12.874727 12.167454 9.904971 8.852592 8.465642 29 C 11.940604 11.100750 8.933464 7.939706 7.450633 30 C 10.577304 9.797478 7.604993 6.570286 6.121321 31 C 14.269985 13.503942 11.266851 10.247658 9.819867 32 H 1.080236 3.137226 4.463162 4.871250 5.415296 33 H 3.151148 1.079554 2.875935 4.062154 4.426019 34 H 5.111414 5.455368 4.160073 2.758439 2.217991 35 H 7.357923 6.902334 6.352154 5.383924 3.811581 36 H 5.944013 4.883076 2.756833 2.175855 2.211829 37 H 9.280393 9.329734 7.031201 5.733944 5.865830 38 H 11.216996 10.979252 8.583632 7.387440 7.379615 39 H 13.424737 12.994865 10.614515 9.476346 9.296443 40 H 12.362270 11.380578 9.328257 8.420031 7.829766 41 H 9.898650 8.991820 6.910770 5.949476 5.391895 42 H 4.146412 2.666621 1.086123 2.177527 2.913915 43 H 3.904322 3.175801 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781831 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347077 1.338354 0.000000 21 C 2.639225 3.739880 4.070973 3.655341 2.644569 22 C 3.098708 4.144584 4.660775 4.595733 3.858132 23 C 4.749012 5.604990 6.334505 6.635178 6.124401 24 C 4.811391 5.542660 5.966606 6.145825 5.721620 25 C 6.043947 6.588915 6.820160 7.023066 6.761747 26 C 7.161136 7.706984 8.047625 8.346259 8.090300 27 C 8.347425 8.780925 8.986868 9.287719 9.134575 28 C 8.575577 8.889821 8.868602 9.090864 9.046411 29 C 7.677592 7.950211 7.780203 7.900417 7.887806 30 C 6.370719 6.748957 6.679478 6.776583 6.657944 31 C 9.930835 10.168210 10.061421 10.287585 10.318170 32 H 5.552590 6.185625 6.878980 6.532079 5.709924 33 H 5.514314 6.117233 6.007262 4.923602 3.922183 34 H 1.082048 2.112146 3.396917 3.863787 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478094 4.393595 4.389313 3.711924 2.709434 37 H 5.579438 6.380683 7.197270 7.603387 7.135741 38 H 7.264146 7.900880 8.421305 8.772890 8.435983 39 H 9.232935 9.676680 9.953519 10.304661 10.143018 40 H 8.135309 8.303469 7.946570 7.991580 8.076140 41 H 5.778255 6.116175 5.891875 5.864578 5.767085 42 H 4.308443 5.250511 5.277286 4.279116 2.972928 43 H 4.677028 5.874029 6.294268 5.557453 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093733 4.721152 3.028612 2.508382 1.400587 27 C 7.279501 5.973869 4.409862 3.779600 2.421906 28 C 7.451410 6.309434 5.209332 4.270313 2.794514 29 C 6.492419 5.521797 4.950468 3.765377 2.422025 30 C 5.132775 4.136955 3.768388 2.486257 1.400036 31 C 8.829588 7.727411 6.620468 5.705550 4.229765 32 H 6.297054 7.320486 9.048922 9.455295 10.881068 33 H 5.004232 6.457188 8.793356 8.604239 9.780484 34 H 2.955118 3.066146 4.302757 4.668330 5.993417 35 H 4.916761 5.316841 6.744181 6.290526 6.954560 36 H 1.085129 2.129934 4.480062 3.913372 4.952061 37 H 4.931858 3.482863 1.080094 2.211295 2.943434 38 H 6.288311 4.840444 2.737647 2.738091 2.162679 39 H 8.220291 6.865254 5.071067 4.653252 3.404501 40 H 6.953430 6.157562 5.889792 4.632796 3.404733 41 H 4.484241 3.744116 4.035085 2.678957 2.147580 42 H 2.758802 4.154202 6.486342 6.218796 7.371947 43 H 3.081957 4.118640 6.094780 6.157271 7.448097 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914072 13.229636 13.601014 12.716240 11.343637 33 H 11.051738 12.176304 12.170680 11.035432 9.787384 34 H 6.966139 8.225436 8.627718 7.874521 6.548961 35 H 8.135636 8.953983 8.743184 7.664193 6.696374 36 H 6.254272 7.324229 7.326290 6.256840 4.969253 37 H 2.922792 4.252808 5.282601 5.303609 4.304184 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612763 9.734912 9.782086 8.715214 7.447406 43 H 8.515119 9.743154 10.027349 9.145555 7.828146 31 32 33 34 35 31 C 0.000000 32 H 15.008775 0.000000 33 H 13.459417 4.166778 0.000000 34 H 10.014465 5.505077 6.080292 0.000000 35 H 9.845683 7.895451 7.002111 4.191046 0.000000 36 H 8.644341 6.866969 4.866060 3.964623 5.170749 37 H 6.622286 9.745367 9.771667 5.007312 7.547367 38 H 4.583020 11.782023 11.258124 6.909665 8.579285 39 H 2.675573 14.046865 13.148575 9.030521 9.907972 40 H 2.676266 13.178790 11.221722 8.456076 7.752611 41 H 4.596075 10.709174 8.915598 6.111967 5.939222 42 H 11.090714 5.195540 2.573252 4.784618 6.269204 43 H 11.391923 4.810912 3.530579 4.754608 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591038 2.279957 0.000000 39 H 8.313204 4.706322 2.453946 0.000000 40 H 6.588399 6.321207 4.956457 4.302970 0.000000 41 H 4.192289 4.776092 4.296114 4.955309 2.475528 42 H 2.492068 7.491972 8.824290 10.689305 8.994988 43 H 3.226169 6.971179 8.516652 10.593762 9.603748 41 42 43 41 H 0.000000 42 H 6.655198 0.000000 43 H 7.230245 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257184 0.0643489 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7256326211 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6914889466 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1972 728. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3303 1201. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001405 -0.000000233 -0.000000115 2 9 -0.000000263 -0.000001737 -0.000000024 3 9 -0.000001170 0.000001138 0.000000069 4 8 0.000001129 0.000000622 -0.000000047 5 1 0.000001274 0.000000780 -0.000000120 6 7 0.000000131 0.000001988 0.000000104 7 7 0.000000895 0.000001396 -0.000000004 8 7 0.000000350 0.000001759 0.000000004 9 7 0.000000053 -0.000000141 -0.000000067 10 7 -0.000001127 -0.000001936 0.000000056 11 6 0.000000835 0.000001694 -0.000000086 12 6 -0.000000164 0.000002182 -0.000000037 13 6 0.000000262 0.000001706 0.000000039 14 6 0.000000478 0.000001018 0.000000026 15 6 -0.000000353 0.000000120 0.000000109 16 6 0.000000047 -0.000000533 -0.000000058 17 6 -0.000000324 -0.000001036 0.000000026 18 6 -0.000001342 -0.000000866 0.000000008 19 6 -0.000001634 -0.000000158 0.000000116 20 6 -0.000000895 0.000000409 0.000000194 21 6 0.000000037 0.000000594 -0.000000060 22 6 0.000000346 0.000000123 -0.000000031 23 6 0.000001102 -0.000000761 -0.000000082 24 6 0.000000526 -0.000000572 -0.000000063 25 6 0.000000120 -0.000000918 -0.000000018 26 6 0.000000537 -0.000001232 -0.000000017 27 6 0.000000256 -0.000001564 -0.000000099 28 6 -0.000000513 -0.000001378 0.000000030 29 6 -0.000000960 -0.000001084 0.000000034 30 6 -0.000000627 -0.000000701 0.000000073 31 6 -0.000000869 -0.000001719 0.000000007 32 1 0.000001166 0.000001434 -0.000000040 33 1 -0.000000665 0.000002385 0.000000086 34 1 0.000000656 -0.000000610 -0.000000068 35 1 -0.000001623 -0.000001427 0.000000126 36 1 -0.000000403 0.000000895 0.000000044 37 1 0.000001661 -0.000001070 -0.000000137 38 1 0.000001199 -0.000001268 -0.000000122 39 1 0.000000614 -0.000001769 -0.000000085 40 1 -0.000001577 -0.000001009 0.000000112 41 1 -0.000000996 -0.000000531 0.000000085 42 1 -0.000000272 0.000001922 0.000000055 43 1 0.000000699 0.000002087 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002385 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000035 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 75 DE= 1.14D-11 DEPred=-3.28D-11 R=-3.46D-01 Trust test=-3.46D-01 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00115 0.00174 0.00294 0.01010 0.01085 Eigenvalues --- 0.01197 0.01457 0.01514 0.01597 0.01801 Eigenvalues --- 0.01886 0.01891 0.01995 0.02039 0.02097 Eigenvalues --- 0.02101 0.02151 0.02158 0.02177 0.02187 Eigenvalues --- 0.02202 0.02212 0.02227 0.02274 0.02380 Eigenvalues --- 0.02465 0.02511 0.02535 0.02581 0.02707 Eigenvalues --- 0.02876 0.03306 0.04995 0.05280 0.05358 Eigenvalues --- 0.05656 0.06117 0.06529 0.06950 0.07178 Eigenvalues --- 0.07863 0.08366 0.09142 0.10174 0.12256 Eigenvalues --- 0.13049 0.15311 0.15831 0.15959 0.15989 Eigenvalues --- 0.16001 0.16009 0.16014 0.16057 0.16183 Eigenvalues --- 0.16668 0.17739 0.18594 0.20495 0.20995 Eigenvalues --- 0.22030 0.22634 0.22837 0.22997 0.23906 Eigenvalues --- 0.23914 0.24367 0.24641 0.24731 0.24972 Eigenvalues --- 0.25015 0.25366 0.25677 0.26018 0.28112 Eigenvalues --- 0.29218 0.30374 0.30648 0.30855 0.32371 Eigenvalues --- 0.32632 0.33342 0.34416 0.34909 0.35052 Eigenvalues --- 0.35135 0.35215 0.35287 0.35374 0.35412 Eigenvalues --- 0.35457 0.35501 0.35598 0.35752 0.35858 Eigenvalues --- 0.35991 0.36125 0.36502 0.40458 0.41558 Eigenvalues --- 0.42257 0.42563 0.44245 0.45825 0.46648 Eigenvalues --- 0.46712 0.47913 0.48357 0.49086 0.50120 Eigenvalues --- 0.50910 0.51387 0.52183 0.52857 0.53472 Eigenvalues --- 0.56096 0.56705 0.57525 0.58225 0.63012 Eigenvalues --- 0.64387 0.67640 1.28492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.96135046D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73599 0.26401 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 -0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 -0.00000 0.00000 0.00000 0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 -0.00000 -0.00000 -0.00000 2.97855 R22 2.77333 -0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 -0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 0.00000 -0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 -0.00000 0.00000 2.58413 R35 2.04108 0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 -0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 0.00000 0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 0.00000 -0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 0.00000 0.00000 2.09533 A7 2.27729 0.00000 -0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 -0.00000 0.00000 2.00039 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 0.00000 -0.00000 0.00000 0.00000 1.92439 A16 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 0.00000 1.96232 A19 1.87555 -0.00000 -0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 0.00000 0.00000 2.09336 A31 2.09809 0.00000 0.00000 0.00000 0.00000 2.09810 A32 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00000 2.11885 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12945 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 -0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 -0.00000 0.00000 0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 -0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 -0.00000 0.00000 2.11825 A59 2.08788 -0.00000 0.00000 -0.00000 0.00000 2.08788 A60 2.07705 0.00000 -0.00000 0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 -0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 -0.00000 0.00000 0.00000 2.09908 A66 2.09549 0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 0.00000 -0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 -0.00000 0.00000 -0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 0.00000 0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84933 -0.00000 -0.00000 -0.00000 -0.00000 -0.84934 D6 1.68033 0.00000 -0.00000 -0.00000 -0.00000 1.68033 D7 2.90251 -0.00000 -0.00000 -0.00000 -0.00000 2.90251 D8 -0.00796 -0.00000 -0.00000 0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 0.00000 -0.00000 0.00000 0.00000 3.11802 D14 0.00550 -0.00000 -0.00000 0.00000 0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 -0.00000 -0.00000 -3.11981 D19 0.01966 -0.00000 0.00000 -0.00000 -0.00000 0.01966 D20 -0.84167 -0.00000 0.00000 0.00000 0.00000 -0.84167 D21 -2.99533 -0.00000 0.00000 0.00000 0.00000 -2.99532 D22 1.21492 -0.00000 -0.00000 0.00000 0.00000 1.21492 D23 2.27161 -0.00000 -0.00000 0.00001 0.00001 2.27161 D24 0.11795 -0.00000 -0.00000 0.00001 0.00001 0.11796 D25 -1.95499 -0.00000 -0.00000 0.00001 0.00001 -1.95499 D26 -0.00365 -0.00000 -0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 -0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13482 D30 1.17677 -0.00000 0.00000 -0.00000 -0.00000 1.17677 D31 -1.31006 -0.00000 0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61581 -0.00000 -0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 -0.00000 0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 0.00000 0.00000 -0.00000 -0.00000 0.80093 D35 -0.50483 -0.00000 -0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89807 -0.00000 0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 0.00000 0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 -0.00000 -0.00000 -0.00000 -0.00000 1.59253 D39 -0.03306 -0.00000 -0.00000 -0.00000 -0.00000 -0.03306 D40 -2.58384 0.00000 -0.00000 0.00000 0.00000 -2.58384 D41 2.44362 -0.00000 -0.00000 0.00000 0.00000 2.44362 D42 -0.10716 0.00000 -0.00000 0.00000 0.00000 -0.10715 D43 0.08074 -0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 -0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 0.00000 -0.00000 -0.00000 -0.00000 -2.87880 D48 0.27920 0.00000 -0.00000 -0.00000 -0.00000 0.27920 D49 -0.25760 -0.00000 -0.00000 -0.00000 -0.00000 -0.25760 D50 2.90040 -0.00000 -0.00000 -0.00000 -0.00000 2.90040 D51 2.30481 0.00000 -0.00000 -0.00000 -0.00000 2.30481 D52 -0.82038 0.00000 -0.00000 -0.00000 -0.00000 -0.82038 D53 0.02712 0.00000 0.00000 0.00001 0.00001 0.02713 D54 3.06911 -0.00000 0.00000 0.00000 0.00000 3.06911 D55 -2.54457 0.00000 0.00000 0.00001 0.00001 -2.54456 D56 0.49742 -0.00000 0.00000 0.00000 0.00000 0.49742 D57 1.18260 -0.00000 0.00000 0.00001 0.00001 1.18261 D58 -2.05859 -0.00000 0.00000 0.00000 0.00000 -2.05859 D59 -0.23421 -0.00000 -0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 -0.00000 -0.00000 0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05682 -0.00000 -0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12940 D64 -0.20668 -0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46482 0.00000 0.00000 0.00000 0.00000 0.46482 D69 0.48524 -0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 -0.00000 -0.00000 2.70798 D73 2.79025 -0.00000 -0.00000 -0.00000 -0.00001 2.79024 D74 -0.24871 -0.00000 -0.00000 -0.00000 -0.00000 -0.24871 D75 -0.05477 -0.00000 -0.00000 0.00000 -0.00000 -0.05477 D76 3.07016 -0.00000 -0.00000 -0.00000 -0.00000 3.07015 D77 1.28104 -0.00000 -0.00000 0.00000 -0.00000 1.28104 D78 -1.87722 -0.00000 -0.00000 -0.00000 -0.00000 -1.87722 D79 -2.67220 -0.00000 -0.00000 0.00000 -0.00000 -2.67221 D80 0.45272 -0.00000 -0.00000 -0.00000 -0.00000 0.45272 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 -0.00000 -0.00000 0.00000 -0.00000 0.00956 D85 -2.95254 -0.00000 -0.00000 -0.00000 -0.00000 -2.95254 D86 0.18963 -0.00000 -0.00000 -0.00000 -0.00000 0.18962 D87 0.19960 -0.00000 -0.00000 -0.00000 -0.00000 0.19960 D88 -2.94142 -0.00000 -0.00000 -0.00000 -0.00001 -2.94143 D89 -3.13207 -0.00000 -0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 0.00000 0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 -0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 0.00000 -0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 -0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 0.00000 0.00000 -0.00000 0.00000 -0.00437 D105 0.00335 0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.642869D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721814 5.243760 7.310626 2 9 0 -1.084176 8.017458 3.886610 3 9 0 3.937985 9.708410 4.055856 4 8 0 3.114094 5.633791 4.849457 5 1 0 3.284133 5.418553 3.910713 6 7 0 5.213039 7.482198 0.928336 7 7 0 4.354756 6.046533 2.436327 8 7 0 4.959645 7.083862 3.063283 9 7 0 2.065431 7.505616 8.473205 10 7 0 -0.534379 9.408724 15.376996 11 6 0 4.530782 6.334513 1.159224 12 6 0 5.460305 7.926974 2.149616 13 6 0 4.959978 7.156842 4.514391 14 6 0 3.561064 6.918539 5.052947 15 6 0 2.448746 8.030808 4.953224 16 6 0 1.090567 7.559638 4.614015 17 6 0 0.150187 8.435705 4.211111 18 6 0 0.392192 9.854517 4.357307 19 6 0 1.681699 10.263486 4.334121 20 6 0 2.691160 9.395238 4.469484 21 6 0 3.116206 7.540174 6.305736 22 6 0 2.334986 6.873592 7.367696 23 6 0 1.062604 5.467375 8.877206 24 6 0 1.343721 6.721201 9.345026 25 6 0 0.941887 7.282063 10.649761 26 6 0 0.408200 6.470599 11.658893 27 6 0 0.024748 7.012435 12.875022 28 6 0 0.177385 8.385444 13.100760 29 6 0 0.716085 9.205953 12.103675 30 6 0 1.093936 8.652884 10.890240 31 6 0 -0.216176 8.951375 14.359639 32 1 0 4.154078 5.693286 0.375750 33 1 0 5.983938 8.833284 2.413902 34 1 0 0.855411 6.507572 4.707216 35 1 0 -0.445368 10.491040 4.637778 36 1 0 3.761040 8.313030 6.711184 37 1 0 0.503666 4.675706 9.354125 38 1 0 0.298362 5.402904 11.505225 39 1 0 -0.386185 6.376950 13.651031 40 1 0 0.834942 10.268822 12.280725 41 1 0 1.511503 9.282080 10.113504 42 1 0 5.357482 8.124351 4.806933 43 1 0 5.603527 6.368709 4.913127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224066 0.000000 3 F 5.952986 5.301893 0.000000 4 O 2.854456 4.922847 4.232154 0.000000 5 H 3.745770 5.083012 4.341827 0.977998 0.000000 6 N 7.611365 6.978023 4.045141 4.816365 4.107784 7 N 5.597822 5.964046 4.025657 2.744593 1.927280 8 N 5.648845 6.170676 2.986175 2.949438 2.509728 9 N 2.566253 5.587384 5.279368 4.211291 5.163080 10 N 9.354339 11.587358 12.176209 11.763952 12.727063 11 C 6.849802 6.465191 4.486097 4.014453 3.156550 12 C 6.914620 6.771674 3.020716 4.248828 3.758905 13 C 4.686632 6.137309 2.786615 2.416452 2.488881 14 C 3.359291 4.913881 2.986577 1.375416 1.905609 15 C 3.722016 3.690445 2.416082 2.489809 2.934037 16 C 3.610190 2.338424 3.610617 2.803388 3.144933 17 C 4.718635 1.343088 3.998911 4.128312 4.360626 18 C 5.634631 2.403332 3.561582 5.046335 5.314183 19 C 5.835995 3.590958 2.340164 4.873542 5.120590 20 C 5.123132 4.060934 1.350458 3.804174 4.059293 21 C 2.868388 4.870645 3.230871 2.398969 3.203998 22 C 1.742294 5.011693 4.644792 2.913013 3.868946 23 C 1.714274 6.001470 7.035596 4.523170 5.440921 24 C 2.542552 6.113041 6.605221 4.952457 5.915559 25 C 3.989084 7.098306 7.638282 6.409275 7.373842 26 C 4.705119 8.064016 8.986044 7.374994 8.331391 27 C 6.080357 9.112153 10.017953 8.709444 9.670722 28 C 6.766173 9.307390 9.884465 9.180406 10.144519 29 C 6.299507 8.495506 8.683345 8.434125 9.384236 30 C 4.982970 7.361982 7.477403 7.048902 7.998227 31 C 8.197000 10.550354 11.135444 10.608517 11.572080 32 H 7.362776 6.720656 5.450788 4.593382 3.650787 33 H 7.418105 7.265857 2.765462 4.940110 4.603235 34 H 3.020864 2.591360 4.491314 2.425980 2.778321 35 H 6.274930 2.662882 4.490537 6.025567 6.337817 36 H 3.733388 5.616200 3.004857 3.326092 4.055622 37 H 2.445907 6.601687 8.074300 5.293798 6.157398 38 H 4.432404 8.172552 9.342234 7.230553 8.160372 39 H 6.777058 9.925844 11.039223 9.501155 10.452920 40 H 7.123179 8.900159 8.808599 9.049961 9.979015 41 H 4.920202 6.863748 6.539471 6.602159 7.519552 42 H 5.271088 6.507948 2.255734 3.352236 3.524674 43 H 4.699065 6.964014 3.829171 2.596428 2.699485 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175147 6.619201 6.149927 0.000000 10 N 15.668698 14.236182 13.682719 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402976 12 C 1.323061 2.200114 1.340256 7.189610 14.597788 13 C 3.609666 2.432576 1.452942 4.916528 12.379625 14 C 4.478744 2.870024 2.437647 3.778854 11.382428 15 C 4.913453 3.728940 3.282255 3.579528 10.929442 16 C 5.530371 4.205561 4.195342 3.980782 11.040893 17 C 6.108867 5.151349 5.126000 4.764312 11.229087 18 C 6.373877 5.821754 5.496604 5.025702 11.067557 19 C 5.639618 5.341306 4.740250 4.988498 11.295429 20 C 4.749666 4.256184 3.530706 4.471240 11.374449 21 C 5.772045 4.328659 3.757657 2.408993 9.955200 22 C 7.079474 5.392763 5.045892 1.301639 8.877445 23 C 9.190765 7.256625 7.183430 2.307229 7.767358 24 C 9.294698 7.566481 7.257185 1.377042 6.865471 25 C 10.620212 8.979682 8.586985 2.459619 5.389694 26 C 11.800622 10.040461 9.745577 3.737150 4.831700 27 C 13.033125 11.342322 10.983102 4.876844 3.509231 28 C 13.203847 11.689784 11.194421 5.074749 2.595180 29 C 12.168900 10.801827 10.209787 4.229916 3.509902 30 C 10.843295 9.428396 8.869430 2.846416 4.832565 31 C 14.561414 13.095682 12.565206 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556620 16.150030 33 H 2.150959 3.228113 2.128696 7.337066 14.521067 34 H 5.849680 4.197012 4.458628 4.079573 11.144164 35 H 7.404773 6.902262 6.580430 5.470591 10.793986 36 H 6.019960 4.874824 4.031711 2.575213 9.733830 37 H 10.052289 8.035296 8.076488 3.350152 7.730069 38 H 11.846860 9.955576 9.788747 4.091097 5.632997 39 H 13.944169 12.180118 11.881836 5.839023 3.491787 40 H 12.482378 11.275149 10.588597 4.862779 3.493093 41 H 10.065201 8.802948 8.150305 2.480573 5.648541 42 H 3.934049 3.307953 2.069108 4.966083 12.169218 43 H 4.155828 2.792447 2.085175 5.146342 12.506324 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612947 1.517824 0.000000 15 C 4.648304 4.115883 2.694935 1.576178 0.000000 16 C 5.027086 5.030190 3.891594 2.589792 1.477062 17 C 5.737476 5.718909 4.986136 3.826821 2.449091 18 C 6.304450 5.854493 5.307239 4.375572 2.812551 19 C 5.799489 4.950678 4.520049 3.903510 2.440594 20 C 4.869298 3.899455 3.187470 2.689088 1.467800 21 C 5.471857 4.787248 2.599106 1.467586 1.586037 22 C 6.607363 6.172973 3.887437 2.619800 2.679882 23 C 8.505729 8.405348 6.089169 4.793030 4.887761 24 C 8.792852 8.376997 6.049970 4.835028 4.714242 25 C 10.190599 9.648030 7.335087 6.190037 5.939846 26 C 11.280836 10.866055 8.499031 7.333466 7.180813 27 C 12.570753 12.058855 9.709660 8.584824 8.346719 28 C 12.874729 12.167456 9.904968 8.852592 8.465647 29 C 11.940606 11.100752 8.933460 7.939706 7.450639 30 C 10.577307 9.797481 7.604990 6.570286 6.121327 31 C 14.269987 13.503944 11.266847 10.247658 9.819873 32 H 1.080236 3.137226 4.463162 4.871250 5.415296 33 H 3.151148 1.079554 2.875935 4.062157 4.426026 34 H 5.111414 5.455371 4.160073 2.758439 2.217991 35 H 7.357929 6.902345 6.352154 5.383923 3.811580 36 H 5.944013 4.883078 2.756832 2.175855 2.211829 37 H 9.280393 9.329736 7.031200 5.733944 5.865831 38 H 11.216996 10.979254 8.583631 7.387440 7.379617 39 H 13.424738 12.994867 10.614512 9.476346 9.296446 40 H 12.362273 11.380581 9.328252 8.420031 7.829773 41 H 9.898653 8.991823 6.910766 5.949476 5.391901 42 H 4.146412 2.666621 1.086123 2.177527 2.913915 43 H 3.904323 3.175799 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781829 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639225 3.739880 4.070972 3.655339 2.644569 22 C 3.098709 4.144584 4.660773 4.595731 3.858133 23 C 4.749015 5.604992 6.334505 6.635177 6.124403 24 C 4.811395 5.542665 5.966609 6.145826 5.721623 25 C 6.043954 6.588922 6.820166 7.023070 6.761751 26 C 7.161141 7.706989 8.047628 8.346262 8.090304 27 C 8.347432 8.780933 8.986874 9.287723 9.134581 28 C 8.575587 8.889833 8.868613 9.090872 9.046417 29 C 7.677603 7.950226 7.780216 7.900427 7.887814 30 C 6.370729 6.748970 6.679489 6.776592 6.657951 31 C 9.930846 10.168223 10.061433 10.287594 10.318178 32 H 5.552590 6.185628 6.878984 6.532081 5.709924 33 H 5.514322 6.117244 6.007275 4.923614 3.922192 34 H 1.082048 2.112146 3.396917 3.863786 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478094 4.393594 4.389312 3.711922 2.709434 37 H 5.579441 6.380685 7.197270 7.603387 7.135743 38 H 7.264149 7.900882 8.421306 8.772891 8.435986 39 H 9.232941 9.676686 9.953524 10.304665 10.143023 40 H 8.135322 8.303486 7.946587 7.991592 8.076149 41 H 5.778267 6.116190 5.891889 5.864589 5.767093 42 H 4.308443 5.250511 5.277286 4.279116 2.972928 43 H 4.677028 5.874029 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093733 4.721152 3.028611 2.508382 1.400587 27 C 7.279502 5.973869 4.409862 3.779600 2.421906 28 C 7.451410 6.309434 5.209332 4.270314 2.794514 29 C 6.492418 5.521797 4.950469 3.765377 2.422025 30 C 5.132775 4.136955 3.768389 2.486257 1.400036 31 C 8.829588 7.727411 6.620469 5.705550 4.229765 32 H 6.297055 7.320487 9.048922 9.455296 10.881069 33 H 5.004236 6.457191 8.793359 8.604242 9.780487 34 H 2.955119 3.066149 4.302761 4.668337 5.993426 35 H 4.916758 5.316837 6.744178 6.290525 6.954563 36 H 1.085129 2.129934 4.480062 3.913371 4.952060 37 H 4.931858 3.482863 1.080094 2.211295 2.943434 38 H 6.288311 4.840444 2.737646 2.738091 2.162679 39 H 8.220292 6.865254 5.071067 4.653252 3.404501 40 H 6.953430 6.157562 5.889793 4.632796 3.404734 41 H 4.484240 3.744115 4.035085 2.678957 2.147580 42 H 2.758802 4.154202 6.486341 6.218794 7.371944 43 H 3.081956 4.118638 6.094777 6.157267 7.448092 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914073 13.229637 13.601017 12.716243 11.343640 33 H 11.051741 12.176307 12.170683 11.035435 9.787387 34 H 6.966145 8.225444 8.627728 7.874533 6.548972 35 H 8.135637 8.953987 8.743193 7.664205 6.696384 36 H 6.254271 7.324228 7.326288 6.256837 4.969250 37 H 2.922791 4.252808 5.282602 5.303610 4.304185 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612761 9.734910 9.782083 8.715209 7.447402 43 H 8.515114 9.743148 10.027341 9.145546 7.828138 31 32 33 34 35 31 C 0.000000 32 H 15.008778 0.000000 33 H 13.459420 4.166778 0.000000 34 H 10.014477 5.505076 6.080297 0.000000 35 H 9.845694 7.895456 7.002125 4.191046 0.000000 36 H 8.644339 6.866969 4.866063 3.964624 5.170745 37 H 6.622287 9.745367 9.771669 5.007317 7.547364 38 H 4.583020 11.782023 11.258127 6.909669 8.579283 39 H 2.675573 14.046866 13.148577 9.030528 9.907975 40 H 2.676266 13.178794 11.221725 8.456090 7.752627 41 H 4.596075 10.709178 8.915602 6.111980 5.939235 42 H 11.090710 5.195540 2.573252 4.784618 6.269203 43 H 11.391914 4.810913 3.530576 4.754608 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591039 2.279955 0.000000 39 H 8.313203 4.706321 2.453946 0.000000 40 H 6.588396 6.321208 4.956457 4.302970 0.000000 41 H 4.192285 4.776093 4.296114 4.955309 2.475528 42 H 2.492068 7.491971 8.824289 10.689302 8.994982 43 H 3.226167 6.971177 8.516649 10.593757 9.603738 41 42 43 41 H 0.000000 42 H 6.655193 0.000000 43 H 7.230236 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257181 0.0643489 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7253045142 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6911608481 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000002 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1972 728. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2742 1275. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001376 -0.000000242 -0.000000116 2 9 -0.000000339 -0.000001775 -0.000000044 3 9 -0.000001062 0.000001218 0.000000170 4 8 0.000001127 0.000000675 -0.000000061 5 1 0.000001299 0.000000757 -0.000000116 6 7 0.000000001 0.000002068 0.000000087 7 7 0.000000980 0.000001305 -0.000000067 8 7 0.000000427 0.000001798 0.000000039 9 7 0.000000055 -0.000000175 -0.000000076 10 7 -0.000001176 -0.000001923 0.000000015 11 6 0.000000811 0.000001697 -0.000000061 12 6 -0.000000172 0.000002157 -0.000000072 13 6 0.000000251 0.000001684 0.000000083 14 6 0.000000438 0.000000999 0.000000062 15 6 -0.000000363 0.000000146 -0.000000087 16 6 0.000000109 -0.000000523 0.000000016 17 6 -0.000000256 -0.000000907 0.000000109 18 6 -0.000001324 -0.000001052 0.000000148 19 6 -0.000001553 0.000000073 0.000000114 20 6 -0.000001125 0.000000168 0.000000042 21 6 0.000000039 0.000000502 -0.000000024 22 6 0.000000459 0.000000124 0.000000011 23 6 0.000001171 -0.000000780 -0.000000096 24 6 0.000000507 -0.000000513 -0.000000064 25 6 0.000000137 -0.000000895 0.000000013 26 6 0.000000618 -0.000001244 -0.000000047 27 6 0.000000274 -0.000001538 -0.000000057 28 6 -0.000000525 -0.000001416 -0.000000029 29 6 -0.000001010 -0.000001040 0.000000036 30 6 -0.000000665 -0.000000761 0.000000044 31 6 -0.000000854 -0.000001700 0.000000091 32 1 0.000001155 0.000001448 -0.000000042 33 1 -0.000000688 0.000002401 0.000000105 34 1 0.000000651 -0.000000595 -0.000000045 35 1 -0.000001627 -0.000001406 0.000000034 36 1 -0.000000436 0.000000915 0.000000025 37 1 0.000001631 -0.000001077 -0.000000143 38 1 0.000001232 -0.000001277 -0.000000107 39 1 0.000000632 -0.000001773 -0.000000075 40 1 -0.000001630 -0.000001007 0.000000094 41 1 -0.000001022 -0.000000518 0.000000065 42 1 -0.000000281 0.000001931 0.000000048 43 1 0.000000726 0.000002068 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002401 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 0.000000356 RMS 0.000000062 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 76 DE= 3.18D-12 DEPred=-3.64D-12 R=-8.74D-01 Trust test=-8.74D-01 RLast= 2.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00166 0.00231 0.00296 0.00914 0.01089 Eigenvalues --- 0.01226 0.01374 0.01490 0.01598 0.01803 Eigenvalues --- 0.01889 0.01896 0.01970 0.02023 0.02097 Eigenvalues --- 0.02104 0.02123 0.02152 0.02158 0.02188 Eigenvalues --- 0.02204 0.02212 0.02229 0.02274 0.02356 Eigenvalues --- 0.02468 0.02516 0.02544 0.02552 0.02698 Eigenvalues --- 0.02857 0.03316 0.04602 0.05285 0.05399 Eigenvalues --- 0.05689 0.06137 0.06526 0.06949 0.07145 Eigenvalues --- 0.07588 0.08377 0.09049 0.10178 0.12325 Eigenvalues --- 0.13008 0.14934 0.15821 0.15939 0.15960 Eigenvalues --- 0.15998 0.16002 0.16010 0.16024 0.16174 Eigenvalues --- 0.16678 0.17613 0.18579 0.20390 0.20961 Eigenvalues --- 0.22032 0.22482 0.22847 0.22989 0.23878 Eigenvalues --- 0.23912 0.24340 0.24470 0.24716 0.24970 Eigenvalues --- 0.25010 0.25391 0.25641 0.26015 0.27918 Eigenvalues --- 0.29226 0.29951 0.30522 0.31167 0.32256 Eigenvalues --- 0.32850 0.33302 0.34257 0.34890 0.35039 Eigenvalues --- 0.35095 0.35180 0.35280 0.35373 0.35417 Eigenvalues --- 0.35464 0.35496 0.35608 0.35747 0.35849 Eigenvalues --- 0.35995 0.36086 0.36674 0.40241 0.41564 Eigenvalues --- 0.42258 0.42563 0.44437 0.45820 0.46448 Eigenvalues --- 0.46665 0.47893 0.48523 0.48741 0.50068 Eigenvalues --- 0.50513 0.51236 0.52114 0.52804 0.53499 Eigenvalues --- 0.55910 0.56701 0.57653 0.58259 0.63099 Eigenvalues --- 0.64382 0.67953 1.28442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-8.52757902D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66273771D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 -0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05247 -0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 -0.00000 0.00000 0.00001 0.00001 2.97855 R22 2.77334 0.00000 0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 -0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 -0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 -0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 0.00000 0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 -0.00000 0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 0.00000 0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 0.00000 -0.00000 -0.00000 2.02453 A27 2.16552 -0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A30 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A31 2.09810 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00001 0.00001 2.04221 A38 2.06090 0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 0.00000 -0.00000 -0.00000 2.16625 A40 2.11885 -0.00000 0.00000 -0.00001 -0.00001 2.11884 A41 2.05895 -0.00000 0.00000 -0.00000 -0.00000 2.05894 A42 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11174 A43 2.10810 0.00000 0.00000 0.00001 0.00001 2.10811 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 0.00000 0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94661 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 -0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 0.00000 0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 0.00000 0.00000 0.00000 0.00000 2.07706 A61 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00666 D2 3.13245 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 -0.00000 -0.00000 3.12291 D5 -0.84934 0.00000 0.00000 0.00002 0.00002 -0.84932 D6 1.68033 -0.00000 0.00000 0.00001 0.00001 1.68034 D7 2.90251 -0.00000 0.00000 0.00001 0.00001 2.90252 D8 -0.00796 0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11802 -0.00000 0.00000 -0.00001 -0.00001 3.11801 D14 0.00550 0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13526 D18 -3.11981 0.00000 0.00000 0.00001 0.00001 -3.11980 D19 0.01966 0.00000 0.00000 0.00001 0.00001 0.01967 D20 -0.84167 -0.00000 0.00000 -0.00002 -0.00002 -0.84169 D21 -2.99532 0.00000 0.00000 -0.00002 -0.00002 -2.99534 D22 1.21492 -0.00000 0.00000 -0.00002 -0.00002 1.21490 D23 2.27161 -0.00000 0.00000 -0.00003 -0.00003 2.27158 D24 0.11796 -0.00000 0.00000 -0.00003 -0.00003 0.11793 D25 -1.95499 -0.00000 0.00000 -0.00003 -0.00003 -1.95502 D26 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 -0.00000 0.00000 -0.00000 -0.00000 -3.13043 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 0.00001 0.00001 -3.13482 D30 1.17677 0.00000 0.00000 0.00000 0.00000 1.17678 D31 -1.31006 0.00000 0.00000 0.00001 0.00001 -1.31005 D32 -2.61582 0.00000 0.00000 0.00001 0.00001 -2.61581 D33 -2.99542 -0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 0.00001 0.00001 0.80094 D35 -0.50483 0.00000 0.00000 0.00001 0.00001 -0.50482 D36 -0.89807 -0.00000 0.00000 0.00000 0.00000 -0.89807 D37 2.89829 0.00000 0.00000 0.00001 0.00001 2.89829 D38 1.59253 0.00000 0.00000 0.00001 0.00001 1.59254 D39 -0.03306 -0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 -0.00000 0.00000 -0.00000 -0.00000 -2.58384 D41 2.44362 -0.00000 0.00000 -0.00000 -0.00000 2.44362 D42 -0.10715 -0.00000 0.00000 -0.00001 -0.00001 -0.10716 D43 0.08074 -0.00000 0.00000 -0.00000 -0.00000 0.08073 D44 2.67714 0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 -0.00001 -0.00001 -2.39861 D46 0.19780 -0.00000 0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 0.00000 0.00000 0.00002 0.00002 -2.87878 D48 0.27920 0.00000 0.00000 0.00001 0.00001 0.27921 D49 -0.25760 0.00000 0.00000 0.00002 0.00002 -0.25759 D50 2.90040 0.00000 0.00000 0.00001 0.00001 2.90041 D51 2.30481 -0.00000 0.00000 0.00002 0.00002 2.30483 D52 -0.82038 -0.00000 0.00000 0.00002 0.00002 -0.82036 D53 0.02713 -0.00000 0.00000 -0.00003 -0.00003 0.02710 D54 3.06911 0.00000 0.00000 -0.00002 -0.00002 3.06909 D55 -2.54456 -0.00000 0.00000 -0.00003 -0.00003 -2.54460 D56 0.49742 -0.00000 0.00000 -0.00002 -0.00002 0.49740 D57 1.18261 -0.00000 0.00000 -0.00004 -0.00004 1.18257 D58 -2.05859 0.00000 0.00000 -0.00002 -0.00002 -2.05861 D59 -0.23421 0.00000 0.00000 -0.00001 -0.00001 -0.23422 D60 -2.57215 0.00000 0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 0.00000 0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 0.00000 0.00000 0.00000 -0.05682 D63 3.12940 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 0.00000 0.00000 -0.00000 -0.00000 -0.20669 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 0.00000 0.00000 -0.00001 -0.00001 -2.84725 D68 0.46482 -0.00000 0.00000 -0.00001 -0.00001 0.46481 D69 0.48524 -0.00000 0.00000 -0.00001 -0.00001 0.48524 D70 -2.48588 -0.00000 0.00000 -0.00001 -0.00001 -2.48589 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00001 0.00001 2.70799 D73 2.79024 0.00000 0.00000 0.00002 0.00002 2.79026 D74 -0.24871 0.00000 0.00000 0.00001 0.00001 -0.24870 D75 -0.05477 0.00000 0.00000 0.00003 0.00003 -0.05474 D76 3.07015 0.00000 0.00000 0.00003 0.00003 3.07019 D77 1.28104 0.00000 0.00000 0.00003 0.00003 1.28107 D78 -1.87722 0.00000 0.00000 0.00004 0.00004 -1.87719 D79 -2.67221 0.00000 0.00000 0.00002 0.00002 -2.67218 D80 0.45272 0.00000 0.00000 0.00003 0.00003 0.45275 D81 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 0.00000 -0.00001 -0.00001 3.13898 D83 -3.12191 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 -0.00000 0.00000 -0.00000 -0.00000 0.00956 D85 -2.95254 0.00000 0.00000 0.00003 0.00003 -2.95251 D86 0.18962 0.00000 0.00000 0.00003 0.00003 0.18966 D87 0.19960 0.00000 0.00000 0.00003 0.00003 0.19963 D88 -2.94143 0.00000 0.00000 0.00004 0.00004 -2.94139 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13206 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02180 D91 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 -0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13406 -0.00000 0.00000 -0.00000 -0.00000 3.13405 D94 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D102 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D105 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.475863D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721859 5.243734 7.310644 2 9 0 -1.084155 8.017493 3.886650 3 9 0 3.938029 9.708409 4.055921 4 8 0 3.114090 5.633782 4.849448 5 1 0 3.284124 5.418547 3.910703 6 7 0 5.212962 7.482226 0.928316 7 7 0 4.354736 6.046526 2.436307 8 7 0 4.959627 7.083854 3.063263 9 7 0 2.065458 7.505600 8.473211 10 7 0 -0.534463 9.408754 15.376949 11 6 0 4.530727 6.334527 1.159204 12 6 0 5.460253 7.926986 2.149597 13 6 0 4.959986 7.156815 4.514372 14 6 0 3.561078 6.918521 5.052948 15 6 0 2.448769 8.030808 4.953249 16 6 0 1.090586 7.559652 4.614050 17 6 0 0.150214 8.435730 4.211145 18 6 0 0.392233 9.854537 4.357336 19 6 0 1.681744 10.263502 4.334154 20 6 0 2.691194 9.395239 4.469522 21 6 0 3.116243 7.540149 6.305747 22 6 0 2.335023 6.873569 7.367709 23 6 0 1.062641 5.467356 8.877220 24 6 0 1.343746 6.721187 9.345032 25 6 0 0.941895 7.282057 10.649758 26 6 0 0.408235 6.470592 11.658904 27 6 0 0.024761 7.012438 12.875022 28 6 0 0.177347 8.385456 13.100734 29 6 0 0.716020 9.205966 12.103635 30 6 0 1.093894 8.652888 10.890212 31 6 0 -0.216240 8.951397 14.359602 32 1 0 4.154012 5.693307 0.375730 33 1 0 5.983878 8.833300 2.413884 34 1 0 0.855417 6.507590 4.707256 35 1 0 -0.445323 10.491070 4.637796 36 1 0 3.761090 8.312995 6.711193 37 1 0 0.503701 4.675688 9.354140 38 1 0 0.298438 5.402891 11.505256 39 1 0 -0.386151 6.376952 13.651042 40 1 0 0.834837 10.268842 12.280666 41 1 0 1.511439 9.282084 10.113465 42 1 0 5.357508 8.124314 4.806921 43 1 0 5.603533 6.368667 4.913086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224097 0.000000 3 F 5.952979 5.301904 0.000000 4 O 2.854458 4.922837 4.232157 0.000000 5 H 3.745775 5.083007 4.341842 0.977998 0.000000 6 N 7.611357 6.977961 4.045153 4.816356 4.107775 7 N 5.597828 5.964038 4.025690 2.744597 1.927281 8 N 5.648843 6.170652 2.986188 2.949436 2.509723 9 N 2.566254 5.587364 5.279332 4.211293 5.163081 10 N 9.354339 11.587265 12.176151 11.763954 12.727063 11 C 6.849801 6.465156 4.486127 4.014449 3.156546 12 C 6.914610 6.771619 3.020712 4.248819 3.758896 13 C 4.686628 6.137300 2.786612 2.416451 2.488876 14 C 3.359291 4.913876 2.986575 1.375415 1.905610 15 C 3.722028 3.690443 2.416080 2.489811 2.934045 16 C 3.610208 2.338424 3.610623 2.803384 3.144939 17 C 4.718664 1.343088 3.998919 4.128305 4.360624 18 C 5.634664 2.403331 3.561583 5.046331 5.314181 19 C 5.836023 3.590963 2.340163 4.873546 5.120597 20 C 5.123141 4.060934 1.350459 3.804175 4.059300 21 C 2.868388 4.870650 3.230851 2.398968 3.203999 22 C 1.742294 5.011697 4.644770 2.913014 3.868949 23 C 1.714274 6.001476 7.035575 4.523172 5.440924 24 C 2.542553 6.113023 6.605188 4.952459 5.915562 25 C 3.989084 7.098265 7.638239 6.409277 7.373843 26 C 4.705121 8.063998 8.986004 7.374998 8.331396 27 C 6.080358 9.112116 10.017908 8.709448 9.670726 28 C 6.766172 9.307316 9.884411 9.180408 10.144520 29 C 6.299505 8.495407 8.683289 8.434126 9.384233 30 C 4.982969 7.361895 7.477350 7.048902 7.998225 31 C 8.196999 10.550269 11.135388 10.608520 11.572081 32 H 7.362779 6.720625 5.450826 4.593380 3.650786 33 H 7.418089 7.265788 2.765429 4.940098 4.603224 34 H 3.020874 2.591359 4.491323 2.425977 2.778332 35 H 6.274976 2.662876 4.490536 6.025568 6.337817 36 H 3.733385 5.616205 3.004823 3.326092 4.055622 37 H 2.445907 6.601696 8.074281 5.293800 6.157401 38 H 4.432407 8.172567 9.342200 7.230559 8.160380 39 H 6.777060 9.925821 11.039180 9.501160 10.452926 40 H 7.123177 8.900034 8.808537 9.049960 9.979010 41 H 4.920199 6.863638 6.539414 6.602157 7.519547 42 H 5.271083 6.507944 2.255721 3.352235 3.524670 43 H 4.699059 6.964006 3.829166 2.596427 2.699474 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175131 6.619206 6.149928 0.000000 10 N 15.668676 14.236188 13.682727 7.618608 0.000000 11 C 1.354979 1.320950 2.090667 7.806642 15.402963 12 C 1.323061 2.200114 1.340256 7.189596 14.597777 13 C 3.609666 2.432575 1.452942 4.916538 12.379652 14 C 4.478735 2.870031 2.437646 3.778854 11.382430 15 C 4.913430 3.728951 3.282251 3.579511 10.929406 16 C 5.530337 4.205567 4.195331 3.980756 11.040831 17 C 6.108810 5.151345 5.125978 4.764294 11.229012 18 C 6.373811 5.821746 5.496580 5.025695 11.067490 19 C 5.639568 5.341310 4.740236 4.988492 11.295374 20 C 4.749639 4.256197 3.530701 4.471219 11.374401 21 C 5.772031 4.328664 3.757654 2.408992 9.955202 22 C 7.079461 5.392769 5.045891 1.301639 8.877445 23 C 9.190753 7.256630 7.183429 2.307229 7.767357 24 C 9.294683 7.566486 7.257186 1.377042 6.865471 25 C 10.620194 8.979688 8.586988 2.459619 5.389694 26 C 11.800607 10.040468 9.745578 3.737147 4.831700 27 C 13.033109 11.342329 10.983106 4.876843 3.509231 28 C 13.203826 11.689790 11.194427 5.074750 2.595181 29 C 12.168876 10.801831 10.209793 4.229919 3.509902 30 C 10.843272 9.428399 8.869435 2.846419 4.832565 31 C 14.561392 13.095688 12.565213 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556615 16.150013 33 H 2.150959 3.228113 2.128696 7.337046 14.521052 34 H 5.849659 4.197026 4.458624 4.079539 11.144095 35 H 7.404700 6.902253 6.580407 5.470599 10.793922 36 H 6.019949 4.874828 4.031708 2.575220 9.733847 37 H 10.052278 8.035302 8.076488 3.350152 7.730066 38 H 11.846849 9.955584 9.788746 4.091093 5.632998 39 H 13.944155 12.180126 11.881839 5.839021 3.491786 40 H 12.482350 11.275152 10.588605 4.862783 3.493093 41 H 10.065174 8.802950 8.150310 2.480578 5.648541 42 H 3.934049 3.307954 2.069108 4.966093 12.169248 43 H 4.155833 2.792437 2.085174 5.146366 12.506380 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536847 0.000000 14 C 4.054936 3.612937 1.517824 0.000000 15 C 4.648300 4.115857 2.694937 1.576183 0.000000 16 C 5.027073 5.030155 3.891590 2.589790 1.477060 17 C 5.737446 5.718856 4.986128 3.826819 2.449089 18 C 6.304415 5.854433 5.307234 4.375573 2.812551 19 C 5.799470 4.950628 4.520050 3.903518 2.440600 20 C 4.869296 3.899424 3.187471 2.689091 1.467799 21 C 5.471854 4.787233 2.599107 1.467585 1.586038 22 C 6.607360 6.172960 3.887440 2.619800 2.679880 23 C 8.505726 8.405337 6.089172 4.793029 4.887759 24 C 8.792846 8.376985 6.049979 4.835028 4.714228 25 C 10.190591 9.648017 7.335101 6.190038 5.939824 26 C 11.280831 10.866043 8.499040 7.333466 7.180798 27 C 12.570747 12.058844 9.709674 8.584824 8.346699 28 C 12.874718 12.167444 9.904989 8.852593 8.465616 29 C 11.940591 11.100739 8.933487 7.939708 7.450600 30 C 10.577293 9.797468 7.605014 6.570287 6.121290 31 C 14.269975 13.503933 11.266871 10.247660 9.819839 32 H 1.080236 3.137227 4.463161 4.871251 5.415297 33 H 3.151148 1.079554 2.875935 4.062141 4.425987 34 H 5.111411 5.455348 4.160071 2.758436 2.217990 35 H 7.357889 6.902282 6.352154 5.383930 3.811584 36 H 5.944010 4.883065 2.756833 2.175854 2.211828 37 H 9.280391 9.329726 7.031203 5.733944 5.865830 38 H 11.216996 10.979242 8.583632 7.387438 7.379611 39 H 13.424734 12.994856 10.614523 9.476346 9.296430 40 H 12.362255 11.380568 9.328285 8.420033 7.829727 41 H 9.898635 8.991808 6.910795 5.949478 5.391856 42 H 4.146413 2.666621 1.086123 2.177527 2.913917 43 H 3.904319 3.175809 1.092841 2.119793 3.566070 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412487 1.446706 0.000000 19 C 2.781836 2.387774 1.353007 0.000000 20 C 2.439716 2.728369 2.347075 1.338355 0.000000 21 C 2.639225 3.739886 4.070985 3.655354 2.644569 22 C 3.098705 4.144590 4.660788 4.595745 3.858129 23 C 4.749011 5.604999 6.334521 6.635190 6.124398 24 C 4.811373 5.542650 5.966605 6.145823 5.721606 25 C 6.043917 6.588888 6.820143 7.023051 6.761723 26 C 7.161119 7.706974 8.047623 8.346254 8.090283 27 C 8.347400 8.780903 8.986853 9.287703 9.134552 28 C 8.575533 8.889772 8.868562 9.090830 9.046376 29 C 7.677534 7.950144 7.780143 7.900370 7.887764 30 C 6.370665 6.748897 6.679427 6.776543 6.657906 31 C 9.930787 10.168155 10.061373 10.287544 10.318132 32 H 5.552584 6.185604 6.878954 6.532068 5.709927 33 H 5.514274 6.117176 6.007198 4.923542 3.922141 34 H 1.082048 2.112146 3.396916 3.863793 3.430031 35 H 3.309500 2.181999 1.088730 2.160648 3.326696 36 H 3.478092 4.393601 4.389326 3.711936 2.709431 37 H 5.579439 6.380694 7.197287 7.603401 7.135739 38 H 7.264147 7.900894 8.421324 8.772900 8.435975 39 H 9.232917 9.676668 9.953514 10.304652 10.142998 40 H 8.135239 8.303384 7.946490 7.991517 8.076089 41 H 5.778188 6.116096 5.891803 5.864522 5.767037 42 H 4.308441 5.250508 5.277286 4.279120 2.972931 43 H 4.677025 5.874024 6.294266 5.557457 4.223577 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423843 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588804 2.539609 1.475930 0.000000 26 C 6.093731 4.721151 3.028614 2.508382 1.400587 27 C 7.279500 5.973868 4.409863 3.779600 2.421906 28 C 7.451410 6.309434 5.209331 4.270313 2.794514 29 C 6.492421 5.521798 4.950466 3.765376 2.422025 30 C 5.132777 4.136956 3.768385 2.486257 1.400035 31 C 8.829589 7.727411 6.620468 5.705550 4.229765 32 H 6.297054 7.320486 9.048921 9.455291 10.881061 33 H 5.004214 6.457171 8.793342 8.604224 9.780469 34 H 2.955112 3.066135 4.302746 4.668304 5.993380 35 H 4.916782 5.316865 6.744210 6.290537 6.954554 36 H 1.085129 2.129936 4.480062 3.913376 4.952069 37 H 4.931857 3.482862 1.080094 2.211294 2.943433 38 H 6.288306 4.840441 2.737651 2.738090 2.162679 39 H 8.220289 6.865253 5.071069 4.653252 3.404501 40 H 6.953434 6.157564 5.889789 4.632796 3.404733 41 H 4.484245 3.744117 4.035081 2.678956 2.147580 42 H 2.758803 4.154204 6.486343 6.218803 7.371959 43 H 3.081961 4.118647 6.094786 6.157289 7.448124 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435252 2.454241 3.720514 32 H 11.914069 13.229631 13.601003 12.716223 11.343622 33 H 11.051723 12.176289 12.170667 11.035419 9.787370 34 H 6.966115 8.225403 8.627667 7.874458 6.548902 35 H 8.135647 8.953979 8.743148 7.664134 6.696327 36 H 6.254272 7.324233 7.326301 6.256858 4.969271 37 H 2.922796 4.252810 5.282599 5.303605 4.304180 38 H 1.084274 2.131150 3.384658 3.872443 3.401986 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612768 9.734923 9.782106 8.715241 7.447431 43 H 8.515138 9.743180 10.027388 9.145603 7.828189 31 32 33 34 35 31 C 0.000000 32 H 15.008762 0.000000 33 H 13.459405 4.166778 0.000000 34 H 10.014411 5.505080 6.080263 0.000000 35 H 9.845637 7.895418 7.002044 4.191045 0.000000 36 H 8.644354 6.866968 4.866043 3.964617 5.170773 37 H 6.622284 9.745366 9.771654 5.007304 7.547397 38 H 4.583021 11.782026 11.258107 6.909659 8.579320 39 H 2.675573 14.046863 13.148560 9.030496 9.907980 40 H 2.676266 13.178769 11.221711 8.456003 7.752526 41 H 4.596075 10.709155 8.915585 6.111897 5.939151 42 H 11.090737 5.195541 2.573252 4.784616 6.269209 43 H 11.391967 4.810907 3.530593 4.754606 7.325207 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591032 2.279968 0.000000 39 H 8.313204 4.706326 2.453947 0.000000 40 H 6.588423 6.321201 4.956457 4.302970 0.000000 41 H 4.192316 4.776086 4.296114 4.955309 2.475529 42 H 2.492069 7.491973 8.824286 10.689311 8.995022 43 H 3.226174 6.971185 8.516658 10.593784 9.603805 41 42 43 41 H 0.000000 42 H 6.655230 0.000000 43 H 7.230295 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257197 0.0643492 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7268466877 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6927029786 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000008 0.000011 -0.000005 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2147. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2024 750. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3196. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2149 415. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001557 -0.000000150 -0.000000060 2 9 -0.000000086 -0.000001628 0.000000016 3 9 -0.000001289 0.000000983 0.000000009 4 8 0.000001078 0.000000491 -0.000000087 5 1 0.000001223 0.000000824 -0.000000078 6 7 0.000000301 0.000001902 0.000000231 7 7 0.000000700 0.000001362 0.000000148 8 7 0.000000402 0.000001570 -0.000000057 9 7 0.000000076 -0.000000010 0.000000024 10 7 -0.000001128 -0.000001910 0.000000131 11 6 0.000000918 0.000001887 -0.000000144 12 6 -0.000000267 0.000002366 -0.000000247 13 6 0.000000363 0.000001762 0.000000027 14 6 0.000000622 0.000001104 0.000000112 15 6 -0.000000228 0.000000136 0.000000313 16 6 0.000000000 -0.000000688 -0.000000158 17 6 -0.000000691 -0.000001214 -0.000000083 18 6 -0.000001258 -0.000000461 -0.000000090 19 6 -0.000001530 -0.000000749 0.000000302 20 6 -0.000000793 0.000000852 0.000000067 21 6 0.000000017 0.000000768 -0.000000182 22 6 0.000000170 0.000000048 -0.000000197 23 6 0.000000887 -0.000000767 0.000000025 24 6 0.000000534 -0.000000764 -0.000000054 25 6 0.000000114 -0.000001043 -0.000000074 26 6 0.000000463 -0.000001270 0.000000125 27 6 0.000000257 -0.000001744 -0.000000208 28 6 -0.000000544 -0.000001214 0.000000213 29 6 -0.000000915 -0.000001133 -0.000000090 30 6 -0.000000628 -0.000000429 0.000000149 31 6 -0.000000809 -0.000001841 -0.000000257 32 1 0.000001165 0.000001419 0.000000006 33 1 -0.000000631 0.000002314 0.000000050 34 1 0.000000659 -0.000000678 -0.000000065 35 1 -0.000001710 -0.000001449 0.000000190 36 1 -0.000000357 0.000000862 0.000000084 37 1 0.000001716 -0.000001021 -0.000000131 38 1 0.000001204 -0.000001244 -0.000000123 39 1 0.000000625 -0.000001777 -0.000000099 40 1 -0.000001547 -0.000000993 0.000000109 41 1 -0.000000993 -0.000000551 0.000000137 42 1 -0.000000212 0.000001925 0.000000060 43 1 0.000000567 0.000002156 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002366 RMS 0.000000909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000095 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 77 DE= 1.64D-11 DEPred=-3.48D-11 R=-4.71D-01 Trust test=-4.71D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00127 0.00192 0.00288 0.01020 0.01083 Eigenvalues --- 0.01178 0.01442 0.01544 0.01596 0.01803 Eigenvalues --- 0.01887 0.01893 0.02007 0.02045 0.02097 Eigenvalues --- 0.02101 0.02151 0.02157 0.02169 0.02188 Eigenvalues --- 0.02206 0.02212 0.02232 0.02275 0.02398 Eigenvalues --- 0.02466 0.02518 0.02540 0.02596 0.02731 Eigenvalues --- 0.02882 0.03308 0.04963 0.05313 0.05369 Eigenvalues --- 0.05656 0.06122 0.06535 0.06982 0.07130 Eigenvalues --- 0.07672 0.08357 0.09091 0.10150 0.12221 Eigenvalues --- 0.13087 0.15226 0.15833 0.15953 0.15972 Eigenvalues --- 0.16001 0.16004 0.16009 0.16019 0.16170 Eigenvalues --- 0.16622 0.17719 0.18615 0.20387 0.20965 Eigenvalues --- 0.22025 0.22523 0.22814 0.22993 0.23907 Eigenvalues --- 0.23917 0.24365 0.24662 0.24715 0.24978 Eigenvalues --- 0.25016 0.25408 0.25779 0.26017 0.28172 Eigenvalues --- 0.29158 0.30226 0.30680 0.30772 0.32537 Eigenvalues --- 0.32669 0.33347 0.34401 0.34898 0.35043 Eigenvalues --- 0.35132 0.35168 0.35283 0.35376 0.35406 Eigenvalues --- 0.35448 0.35490 0.35622 0.35746 0.35842 Eigenvalues --- 0.35989 0.36090 0.36555 0.40402 0.41598 Eigenvalues --- 0.42274 0.42561 0.44162 0.45819 0.46637 Eigenvalues --- 0.46671 0.47887 0.48299 0.48940 0.50129 Eigenvalues --- 0.50860 0.51320 0.52191 0.52705 0.53478 Eigenvalues --- 0.56062 0.56707 0.57579 0.58205 0.62901 Eigenvalues --- 0.64409 0.68135 1.28446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.46236166D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42599 0.57401 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 -0.00000 0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 -0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 -0.00000 0.00000 0.00000 2.86827 R19 2.05247 0.00000 0.00000 -0.00000 0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 -0.00000 0.00000 -0.00000 2.97855 R22 2.77333 -0.00000 0.00000 -0.00000 0.00000 2.77333 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99718 R26 2.54527 0.00000 -0.00000 0.00000 -0.00000 2.54527 R27 2.04477 0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 -0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 0.00000 2.09533 A7 2.27729 0.00000 -0.00000 0.00000 -0.00000 2.27729 A8 1.94944 -0.00000 0.00000 -0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 -0.00000 0.00000 2.14411 A15 1.92439 0.00000 0.00000 -0.00000 0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 0.00000 -0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 0.00000 0.00000 1.96232 A19 1.87555 -0.00000 -0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 -0.00000 0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 -0.00000 0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 -0.00000 0.00000 2.11434 A25 2.11269 0.00000 -0.00000 0.00000 -0.00000 2.11269 A26 2.02453 -0.00000 0.00000 -0.00000 0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 -0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A31 2.09809 0.00000 0.00000 -0.00000 0.00000 2.09809 A32 2.08312 -0.00000 -0.00000 0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 0.00000 -0.00000 2.08388 A37 2.04221 -0.00000 -0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 0.00000 2.06090 A39 2.16625 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11884 0.00000 0.00001 0.00000 0.00001 2.11885 A41 2.05894 -0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11174 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10811 -0.00000 -0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 0.00000 -0.00000 2.19298 A45 2.02696 -0.00000 0.00000 -0.00000 0.00000 2.02696 A46 2.12945 -0.00000 0.00000 -0.00000 0.00000 2.12945 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94661 -0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 -0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 0.00000 -0.00000 0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 0.00000 0.00000 2.10238 A54 2.24898 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 -0.00000 0.00000 -0.00000 2.07819 A57 2.20792 -0.00000 0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 -0.00000 0.00000 2.08788 A60 2.07706 0.00000 -0.00000 0.00000 -0.00000 2.07706 A61 2.10750 -0.00000 0.00000 -0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 -0.00000 0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 -0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 0.00000 -0.00000 0.00000 2.09245 A69 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 0.00000 2.08846 A71 2.09532 0.00000 -0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 0.00000 -0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D1 0.00666 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 0.00000 -0.00000 0.00000 3.12291 D5 -0.84932 -0.00000 -0.00001 0.00000 -0.00001 -0.84933 D6 1.68034 0.00000 -0.00001 0.00000 -0.00000 1.68033 D7 2.90252 -0.00000 -0.00001 0.00000 -0.00001 2.90252 D8 -0.00796 -0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 -0.00000 0.00000 0.00000 -0.00074 D13 3.11801 0.00000 0.00000 -0.00000 0.00000 3.11801 D14 0.00550 -0.00000 0.00000 -0.00000 0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13526 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11980 -0.00000 -0.00000 0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 -0.00000 0.00000 0.00000 0.01967 D20 -0.84169 0.00000 0.00001 -0.00000 0.00001 -0.84168 D21 -2.99534 -0.00000 0.00001 -0.00000 0.00001 -2.99533 D22 1.21490 0.00000 0.00001 -0.00000 0.00001 1.21491 D23 2.27158 0.00000 0.00002 -0.00001 0.00001 2.27159 D24 0.11793 -0.00000 0.00002 -0.00001 0.00001 0.11794 D25 -1.95502 0.00000 0.00002 -0.00001 0.00001 -1.95501 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 -0.00000 0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 -0.00000 -0.00000 -0.00000 1.17677 D31 -1.31005 -0.00000 -0.00000 0.00000 -0.00000 -1.31005 D32 -2.61581 -0.00000 -0.00000 0.00000 -0.00000 -2.61581 D33 -2.99542 0.00000 -0.00000 0.00000 -0.00000 -2.99542 D34 0.80094 0.00000 -0.00000 0.00000 -0.00000 0.80094 D35 -0.50482 -0.00000 -0.00000 0.00000 -0.00000 -0.50482 D36 -0.89807 -0.00000 -0.00000 0.00000 -0.00000 -0.89807 D37 2.89829 0.00000 -0.00000 0.00000 -0.00000 2.89829 D38 1.59254 -0.00000 -0.00000 0.00000 -0.00000 1.59253 D39 -0.03306 -0.00000 -0.00000 -0.00000 -0.00000 -0.03307 D40 -2.58384 0.00000 0.00000 -0.00000 -0.00000 -2.58384 D41 2.44362 0.00000 0.00000 -0.00000 0.00000 2.44362 D42 -0.10716 0.00000 0.00000 -0.00000 0.00000 -0.10716 D43 0.08073 0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 -0.00000 -0.00000 -0.00000 2.67714 D45 -2.39861 0.00000 0.00000 -0.00000 0.00000 -2.39860 D46 0.19780 0.00000 0.00000 -0.00000 -0.00000 0.19780 D47 -2.87878 0.00000 -0.00001 0.00000 -0.00001 -2.87879 D48 0.27921 0.00000 -0.00001 0.00000 -0.00001 0.27921 D49 -0.25759 -0.00000 -0.00001 -0.00000 -0.00001 -0.25760 D50 2.90041 -0.00000 -0.00001 0.00000 -0.00001 2.90040 D51 2.30483 0.00000 -0.00001 0.00000 -0.00001 2.30481 D52 -0.82036 0.00000 -0.00001 0.00000 -0.00001 -0.82037 D53 0.02710 0.00000 0.00002 -0.00000 0.00002 0.02711 D54 3.06909 -0.00000 0.00001 0.00000 0.00001 3.06911 D55 -2.54460 0.00000 0.00002 0.00000 0.00002 -2.54458 D56 0.49740 0.00000 0.00001 0.00000 0.00001 0.49741 D57 1.18257 0.00000 0.00002 -0.00000 0.00002 1.18259 D58 -2.05861 -0.00000 0.00001 -0.00000 0.00001 -2.05860 D59 -0.23422 -0.00000 0.00001 -0.00000 0.00001 -0.23422 D60 -2.57215 -0.00000 0.00000 -0.00000 0.00000 -2.57215 D61 2.28111 0.00000 0.00000 -0.00000 0.00000 2.28111 D62 -0.05682 -0.00000 -0.00000 -0.00000 -0.00000 -0.05682 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D64 -0.20669 -0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 -0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00000 0.00000 2.91833 D67 -2.84725 -0.00000 0.00000 -0.00000 0.00000 -2.84725 D68 0.46481 0.00000 0.00001 0.00000 0.00001 0.46481 D69 0.48524 -0.00000 0.00000 -0.00000 0.00000 0.48524 D70 -2.48589 0.00000 0.00001 0.00000 0.00001 -2.48588 D71 -0.25182 0.00000 -0.00000 0.00000 -0.00000 -0.25182 D72 2.70799 -0.00000 -0.00001 0.00000 -0.00001 2.70798 D73 2.79026 -0.00000 -0.00001 -0.00000 -0.00001 2.79025 D74 -0.24870 -0.00000 -0.00001 -0.00000 -0.00001 -0.24871 D75 -0.05474 -0.00000 -0.00002 -0.00000 -0.00002 -0.05476 D76 3.07019 -0.00000 -0.00002 -0.00000 -0.00002 3.07017 D77 1.28107 -0.00000 -0.00002 -0.00000 -0.00002 1.28105 D78 -1.87719 -0.00000 -0.00002 -0.00000 -0.00002 -1.87721 D79 -2.67218 0.00000 -0.00001 -0.00000 -0.00001 -2.67220 D80 0.45275 -0.00000 -0.00002 -0.00000 -0.00002 0.45273 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 -0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 -0.00000 0.00000 -0.00000 -0.00000 0.00956 D85 -2.95251 -0.00000 -0.00002 -0.00000 -0.00002 -2.95253 D86 0.18966 -0.00000 -0.00002 -0.00000 -0.00002 0.18964 D87 0.19963 -0.00000 -0.00002 -0.00000 -0.00002 0.19961 D88 -2.94139 -0.00000 -0.00002 -0.00000 -0.00002 -2.94141 D89 -3.13206 -0.00000 -0.00000 0.00000 -0.00000 -3.13206 D90 0.02180 -0.00000 -0.00000 0.00000 -0.00000 0.02179 D91 0.00896 0.00000 -0.00000 0.00000 -0.00000 0.00896 D92 -3.12037 0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13405 0.00000 0.00000 -0.00000 0.00000 3.13405 D94 -0.00636 0.00000 0.00000 -0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 -0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 -0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 -0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00141 0.00000 0.00000 -0.00000 0.00000 -0.00141 D102 -3.13976 0.00000 0.00000 -0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 0.00000 -0.00000 0.00000 3.13398 D104 -0.00438 0.00000 0.00000 -0.00000 0.00000 -0.00438 D105 0.00335 0.00000 -0.00000 0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 -0.00000 0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 -0.00000 0.00149 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 0.000025 0.000004 NO Predicted change in Energy=-4.070418D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721835 5.243749 7.310634 2 9 0 -1.084165 8.017471 3.886627 3 9 0 3.938005 9.708410 4.055885 4 8 0 3.114095 5.633787 4.849454 5 1 0 3.284132 5.418550 3.910710 6 7 0 5.212997 7.482213 0.928326 7 7 0 4.354749 6.046528 2.436319 8 7 0 4.959637 7.083859 3.063273 9 7 0 2.065446 7.505609 8.473208 10 7 0 -0.534422 9.408738 15.376973 11 6 0 4.530755 6.334519 1.159216 12 6 0 5.460276 7.926982 2.149605 13 6 0 4.959983 7.156831 4.514382 14 6 0 3.561072 6.918531 5.052948 15 6 0 2.448758 8.030807 4.953236 16 6 0 1.090577 7.559643 4.614031 17 6 0 0.150201 8.435715 4.211126 18 6 0 0.392211 9.854524 4.357321 19 6 0 1.681719 10.263492 4.334137 20 6 0 2.691176 9.395238 4.469502 21 6 0 3.116224 7.540163 6.305741 22 6 0 2.335004 6.873582 7.367702 23 6 0 1.062621 5.467367 8.877212 24 6 0 1.343734 6.721195 9.345030 25 6 0 0.941892 7.282060 10.649760 26 6 0 0.408212 6.470597 11.658897 27 6 0 0.024749 7.012437 12.875020 28 6 0 0.177367 8.385450 13.100748 29 6 0 0.716060 9.205959 12.103659 30 6 0 1.093923 8.652885 10.890229 31 6 0 -0.216208 8.951385 14.359621 32 1 0 4.154045 5.693294 0.375743 33 1 0 5.983903 8.833295 2.413891 34 1 0 0.855416 6.507579 4.707233 35 1 0 -0.445348 10.491051 4.637787 36 1 0 3.761063 8.313015 6.711189 37 1 0 0.503681 4.675699 9.354131 38 1 0 0.298390 5.402900 11.505236 39 1 0 -0.386178 6.376952 13.651032 40 1 0 0.834902 10.268830 12.280702 41 1 0 1.511484 9.282080 10.113491 42 1 0 5.357496 8.124335 4.806926 43 1 0 5.603532 6.368691 4.913108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224078 0.000000 3 F 5.952982 5.301898 0.000000 4 O 2.854457 4.922842 4.232155 0.000000 5 H 3.745772 5.083010 4.341834 0.977998 0.000000 6 N 7.611359 6.977987 4.045144 4.816359 4.107778 7 N 5.597824 5.964042 4.025673 2.744595 1.927280 8 N 5.648844 6.170664 2.986181 2.949437 2.509725 9 N 2.566253 5.587377 5.279352 4.211292 5.163080 10 N 9.354338 11.587315 12.176183 11.763952 12.727063 11 C 6.849799 6.465170 4.486110 4.014450 3.156547 12 C 6.914615 6.771642 3.020711 4.248823 3.758900 13 C 4.686631 6.137305 2.786614 2.416452 2.488879 14 C 3.359291 4.913879 2.986576 1.375416 1.905609 15 C 3.722020 3.690444 2.416081 2.489810 2.934041 16 C 3.610197 2.338424 3.610620 2.803386 3.144936 17 C 4.718647 1.343088 3.998915 4.128309 4.360626 18 C 5.634644 2.403331 3.561583 5.046333 5.314182 19 C 5.836005 3.590960 2.340164 4.873543 5.120593 20 C 5.123135 4.060934 1.350459 3.804174 4.059297 21 C 2.868388 4.870648 3.230862 2.398968 3.203999 22 C 1.742294 5.011695 4.644782 2.913014 3.868947 23 C 1.714274 6.001471 7.035586 4.523171 5.440922 24 C 2.542552 6.113034 6.605206 4.952457 5.915560 25 C 3.989083 7.098289 7.638263 6.409276 7.373842 26 C 4.705120 8.064006 8.986026 7.374996 8.331393 27 C 6.080357 9.112134 10.017933 8.709445 9.670724 28 C 6.766172 9.307357 9.884441 9.180407 10.144519 29 C 6.299506 8.495465 8.683320 8.434125 9.384234 30 C 4.982970 7.361947 7.477379 7.048902 7.998226 31 C 8.196999 10.550315 11.135419 10.608518 11.572080 32 H 7.362775 6.720637 5.450805 4.593379 3.650785 33 H 7.418096 7.265818 2.765442 4.940103 4.603229 34 H 3.020868 2.591360 4.491318 2.425978 2.778326 35 H 6.274948 2.662879 4.490537 6.025567 6.337817 36 H 3.733387 5.616203 3.004842 3.326092 4.055622 37 H 2.445907 6.601689 8.074291 5.293799 6.157399 38 H 4.432405 8.172554 9.342219 7.230556 8.160375 39 H 6.777058 9.925829 11.039204 9.501157 10.452922 40 H 7.123178 8.900108 8.808571 9.049961 9.979013 41 H 4.920201 6.863706 6.539446 6.602158 7.519550 42 H 5.271087 6.507946 2.255728 3.352236 3.524672 43 H 4.699064 6.964010 3.829169 2.596427 2.699479 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175138 6.619204 6.149928 0.000000 10 N 15.668686 14.236185 13.682724 7.618607 0.000000 11 C 1.354978 1.320950 2.090666 7.806644 15.402969 12 C 1.323061 2.200114 1.340256 7.189602 14.597782 13 C 3.609666 2.432575 1.452942 4.916533 12.379638 14 C 4.478739 2.870027 2.437646 3.778854 11.382429 15 C 4.913438 3.728946 3.282253 3.579521 10.929425 16 C 5.530349 4.205563 4.195336 3.980772 11.040865 17 C 6.108834 5.151347 5.125988 4.764305 11.229052 18 C 6.373841 5.821751 5.496592 5.025699 11.067525 19 C 5.639591 5.341309 4.740243 4.988494 11.295402 20 C 4.749650 4.256191 3.530703 4.471231 11.374427 21 C 5.772037 4.328662 3.757656 2.408993 9.955201 22 C 7.079466 5.392766 5.045891 1.301639 8.877445 23 C 9.190757 7.256627 7.183430 2.307229 7.767357 24 C 9.294689 7.566483 7.257185 1.377042 6.865471 25 C 10.620202 8.979685 8.586986 2.459619 5.389694 26 C 11.800613 10.040464 9.745578 3.737149 4.831700 27 C 13.033116 11.342326 10.983104 4.876844 3.509231 28 C 13.203835 11.689787 11.194424 5.074750 2.595180 29 C 12.168887 10.801829 10.209790 4.229917 3.509902 30 C 10.843282 9.428398 8.869432 2.846417 4.832565 31 C 14.561402 13.095685 12.565210 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556617 16.150020 33 H 2.150959 3.228113 2.128696 7.337055 14.521059 34 H 5.849664 4.197017 4.458625 4.079559 11.144133 35 H 7.404734 6.902259 6.580419 5.470595 10.793954 36 H 6.019954 4.874826 4.031710 2.575216 9.733838 37 H 10.052282 8.035298 8.076488 3.350153 7.730067 38 H 11.846854 9.955579 9.788748 4.091096 5.632998 39 H 13.944161 12.180121 11.881839 5.839023 3.491787 40 H 12.482363 11.275151 10.588601 4.862781 3.493093 41 H 10.065186 8.802949 8.150307 2.480575 5.648541 42 H 3.934049 3.307954 2.069108 4.966089 12.169234 43 H 4.155832 2.792441 2.085175 5.146353 12.506351 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536847 0.000000 14 C 4.054936 3.612941 1.517824 0.000000 15 C 4.648300 4.115867 2.694936 1.576180 0.000000 16 C 5.027076 5.030169 3.891592 2.589792 1.477061 17 C 5.737459 5.718879 4.986132 3.826821 2.449090 18 C 6.304432 5.854460 5.307237 4.375573 2.812551 19 C 5.799479 4.950651 4.520049 3.903514 2.440597 20 C 4.869296 3.899437 3.187470 2.689090 1.467800 21 C 5.471855 4.787240 2.599107 1.467585 1.586037 22 C 6.607361 6.172966 3.887439 2.619800 2.679880 23 C 8.505726 8.405342 6.089171 4.793030 4.887759 24 C 8.792847 8.376991 6.049975 4.835028 4.714235 25 C 10.190594 9.648023 7.335094 6.190038 5.939836 26 C 11.280832 10.866049 8.499037 7.333467 7.180806 27 C 12.570749 12.058850 9.709668 8.584824 8.346709 28 C 12.874723 12.167450 9.904979 8.852593 8.465633 29 C 11.940598 11.100745 8.933472 7.939706 7.450622 30 C 10.577299 9.797473 7.605001 6.570287 6.121311 31 C 14.269980 13.503938 11.266859 10.247659 9.819857 32 H 1.080236 3.137226 4.463161 4.871250 5.415295 33 H 3.151148 1.079553 2.875936 4.062148 4.426004 34 H 5.111408 5.455355 4.160071 2.758438 2.217990 35 H 7.357909 6.902311 6.352154 5.383926 3.811582 36 H 5.944012 4.883071 2.756833 2.175855 2.211829 37 H 9.280390 9.329730 7.031203 5.733944 5.865829 38 H 11.216994 10.979248 8.583634 7.387439 7.379613 39 H 13.424735 12.994862 10.614520 9.476347 9.296438 40 H 12.362264 11.380573 9.328267 8.420031 7.829753 41 H 9.898644 8.991814 6.910778 5.949477 5.391882 42 H 4.146412 2.666621 1.086123 2.177527 2.913917 43 H 3.904321 3.175805 1.092841 2.119793 3.566068 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781832 2.387771 1.353006 0.000000 20 C 2.439716 2.728369 2.347077 1.338354 0.000000 21 C 2.639225 3.739882 4.070978 3.655345 2.644568 22 C 3.098707 4.144587 4.660779 4.595736 3.858131 23 C 4.749012 5.604994 6.334510 6.635181 6.124400 24 C 4.811386 5.542659 5.966606 6.145823 5.721615 25 C 6.043938 6.588907 6.820155 7.023060 6.761738 26 C 7.161130 7.706980 8.047623 8.346255 8.090294 27 C 8.347417 8.780917 8.986862 9.287712 9.134566 28 C 8.575563 8.889805 8.868588 9.090852 9.046398 29 C 7.677574 7.950191 7.780184 7.900401 7.887792 30 C 6.370703 6.748940 6.679463 6.776570 6.657931 31 C 9.930819 10.168192 10.061404 10.287569 10.318156 32 H 5.552583 6.185613 6.878968 6.532074 5.709924 33 H 5.514294 6.117206 6.007233 4.923575 3.922163 34 H 1.082048 2.112146 3.396917 3.863789 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478094 4.393597 4.389318 3.711928 2.709433 37 H 5.579438 6.380687 7.197276 7.603390 7.135740 38 H 7.264146 7.900884 8.421310 8.772891 8.435979 39 H 9.232928 9.676674 9.953516 10.304655 10.143010 40 H 8.135288 8.303444 7.946546 7.991559 8.076123 41 H 5.778236 6.116153 5.891855 5.864561 5.767069 42 H 4.308443 5.250510 5.277287 4.279118 2.972929 43 H 4.677026 5.874027 6.294267 5.557454 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093733 4.721152 3.028612 2.508382 1.400587 27 C 7.279501 5.973868 4.409862 3.779600 2.421906 28 C 7.451410 6.309434 5.209331 4.270313 2.794514 29 C 6.492420 5.521797 4.950467 3.765376 2.422025 30 C 5.132776 4.136955 3.768387 2.486257 1.400036 31 C 8.829589 7.727411 6.620468 5.705550 4.229765 32 H 6.297053 7.320484 9.048919 9.455292 10.881063 33 H 5.004224 6.457181 8.793350 8.604232 9.780477 34 H 2.955117 3.066144 4.302755 4.668323 5.993407 35 H 4.916768 5.316849 6.744190 6.290530 6.954558 36 H 1.085129 2.129935 4.480062 3.913373 4.952064 37 H 4.931858 3.482863 1.080094 2.211294 2.943434 38 H 6.288310 4.840443 2.737648 2.738090 2.162679 39 H 8.220291 6.865254 5.071067 4.653252 3.404501 40 H 6.953431 6.157563 5.889791 4.632796 3.404733 41 H 4.484242 3.744116 4.035084 2.678957 2.147580 42 H 2.758804 4.154204 6.486344 6.218799 7.371953 43 H 3.081959 4.118643 6.094783 6.157278 7.448108 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914069 13.229632 13.601009 12.716232 11.343631 33 H 11.051733 12.176299 12.170675 11.035426 9.787378 34 H 6.966131 8.225425 8.627702 7.874502 6.548944 35 H 8.135638 8.953979 8.743171 7.664174 6.696360 36 H 6.254273 7.324231 7.326294 6.256846 4.969259 37 H 2.922792 4.252808 5.282600 5.303608 4.304183 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612767 9.734918 9.782095 8.715224 7.447415 43 H 8.515128 9.743165 10.027364 9.145572 7.828161 31 32 33 34 35 31 C 0.000000 32 H 15.008768 0.000000 33 H 13.459412 4.166778 0.000000 34 H 10.014447 5.505073 6.080276 0.000000 35 H 9.845666 7.895437 7.002081 4.191046 0.000000 36 H 8.644346 6.866968 4.866053 3.964622 5.170758 37 H 6.622285 9.745364 9.771661 5.007311 7.547376 38 H 4.583020 11.782022 11.258118 6.909662 8.579294 39 H 2.675573 14.046862 13.148570 9.030512 9.907971 40 H 2.676266 13.178782 11.221716 8.456054 7.752585 41 H 4.596075 10.709167 8.915591 6.111948 5.939203 42 H 11.090724 5.195541 2.573252 4.784617 6.269206 43 H 11.391940 4.810910 3.530586 4.754607 7.325203 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591037 2.279960 0.000000 39 H 8.313205 4.706322 2.453946 0.000000 40 H 6.588407 6.321205 4.956457 4.302970 0.000000 41 H 4.192297 4.776091 4.296114 4.955309 2.475528 42 H 2.492070 7.491974 8.824291 10.689310 8.995000 43 H 3.226171 6.971183 8.516657 10.593773 9.603768 41 42 43 41 H 0.000000 42 H 6.655209 0.000000 43 H 7.230261 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257190 0.0643490 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7261660402 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6920223494 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000000 -0.000008 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2276 1682. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1161 680. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001394 -0.000000294 -0.000000090 2 9 -0.000000112 -0.000001710 0.000000003 3 9 -0.000001430 0.000001081 0.000000213 4 8 0.000001132 0.000000491 -0.000000111 5 1 0.000001257 0.000000823 -0.000000031 6 7 0.000000115 0.000002112 -0.000000123 7 7 0.000001111 0.000001670 0.000000092 8 7 0.000000299 0.000001684 -0.000000133 9 7 -0.000000037 -0.000000088 0.000000011 10 7 -0.000001189 -0.000001873 0.000000156 11 6 0.000000700 0.000001510 -0.000000002 12 6 -0.000000216 0.000002029 0.000000387 13 6 0.000000410 0.000001725 -0.000000234 14 6 0.000000480 0.000000940 -0.000000014 15 6 -0.000000285 0.000000455 -0.000000191 16 6 0.000000011 -0.000000490 -0.000000018 17 6 -0.000000617 -0.000001054 0.000000053 18 6 -0.000001402 -0.000001159 0.000000091 19 6 -0.000001130 -0.000000043 0.000000125 20 6 -0.000000913 0.000000423 0.000000034 21 6 0.000000079 0.000000570 0.000000142 22 6 0.000000316 0.000000020 -0.000000014 23 6 0.000001207 -0.000000712 -0.000000114 24 6 0.000000493 -0.000000591 -0.000000080 25 6 0.000000162 -0.000000836 -0.000000068 26 6 0.000000584 -0.000001231 -0.000000006 27 6 0.000000299 -0.000001348 0.000000031 28 6 -0.000000585 -0.000001408 0.000000161 29 6 -0.000001084 -0.000001142 0.000000121 30 6 -0.000000667 -0.000000760 0.000000040 31 6 -0.000000744 -0.000001881 -0.000000325 32 1 0.000001148 0.000001432 -0.000000102 33 1 -0.000000652 0.000002416 0.000000063 34 1 0.000000642 -0.000000700 -0.000000039 35 1 -0.000001715 -0.000001345 0.000000071 36 1 -0.000000389 0.000000941 0.000000044 37 1 0.000001679 -0.000001063 -0.000000149 38 1 0.000001264 -0.000001317 -0.000000106 39 1 0.000000686 -0.000001773 -0.000000108 40 1 -0.000001641 -0.000001002 0.000000070 41 1 -0.000001046 -0.000000521 0.000000060 42 1 -0.000000285 0.000001923 0.000000083 43 1 0.000000668 0.000002096 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002416 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 0.000000292 RMS 0.000000076 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 78 DE= -1.64D-11 DEPred=-4.07D-11 R= 4.02D-01 Trust test= 4.02D-01 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00163 0.00263 0.00344 0.00910 0.01087 Eigenvalues --- 0.01251 0.01350 0.01501 0.01601 0.01804 Eigenvalues --- 0.01888 0.01896 0.01975 0.02029 0.02098 Eigenvalues --- 0.02102 0.02120 0.02152 0.02159 0.02188 Eigenvalues --- 0.02204 0.02213 0.02230 0.02274 0.02370 Eigenvalues --- 0.02468 0.02515 0.02546 0.02563 0.02698 Eigenvalues --- 0.02859 0.03315 0.04556 0.05305 0.05420 Eigenvalues --- 0.05692 0.06138 0.06524 0.06958 0.07199 Eigenvalues --- 0.07591 0.08347 0.09060 0.10282 0.12367 Eigenvalues --- 0.13004 0.14889 0.15785 0.15907 0.15960 Eigenvalues --- 0.15998 0.16002 0.16009 0.16019 0.16163 Eigenvalues --- 0.16680 0.17611 0.18568 0.20348 0.20979 Eigenvalues --- 0.22019 0.22401 0.22799 0.22981 0.23855 Eigenvalues --- 0.23903 0.24340 0.24466 0.24736 0.24971 Eigenvalues --- 0.25010 0.25392 0.25764 0.26017 0.27770 Eigenvalues --- 0.29150 0.29898 0.30531 0.31029 0.32287 Eigenvalues --- 0.32879 0.33302 0.34245 0.34892 0.35026 Eigenvalues --- 0.35081 0.35167 0.35281 0.35373 0.35414 Eigenvalues --- 0.35456 0.35467 0.35597 0.35748 0.35832 Eigenvalues --- 0.35988 0.36077 0.36673 0.40277 0.41588 Eigenvalues --- 0.42317 0.42561 0.44354 0.45812 0.46326 Eigenvalues --- 0.46662 0.47889 0.48466 0.48742 0.50052 Eigenvalues --- 0.50415 0.51189 0.52111 0.52761 0.53484 Eigenvalues --- 0.55574 0.56723 0.57550 0.58221 0.62926 Eigenvalues --- 0.64419 0.68251 1.28421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.02115347D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58946 0.41054 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 0.00000 -0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 0.00000 2.56054 R8 2.50022 0.00000 0.00000 -0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 -0.00000 0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45974 0.00000 -0.00000 0.00000 -0.00000 2.45974 R14 2.60223 0.00000 -0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 0.00000 0.00000 -0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86827 0.00000 -0.00000 0.00000 0.00000 2.86827 R19 2.05247 -0.00000 -0.00000 0.00000 0.00000 2.05247 R20 2.06517 -0.00000 0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 0.00000 0.00000 -0.00000 0.00000 2.97855 R22 2.77333 0.00000 -0.00000 0.00000 0.00000 2.77333 R23 2.79124 0.00000 -0.00000 0.00000 0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 0.00000 0.00000 2.77374 R25 2.99718 0.00000 0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 0.00000 0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 0.00000 -0.00000 0.00000 2.05740 R31 2.52912 -0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 0.00000 -0.00000 0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 0.00000 -0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 -0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 -0.00000 0.00000 0.00000 2.15890 A11 2.12389 0.00000 0.00000 -0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 -0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 -0.00000 -0.00000 0.00000 0.00000 1.92439 A16 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 -0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 0.00000 -0.00000 1.96232 A19 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 -0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 -0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11434 -0.00000 -0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 -0.00000 0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 0.00000 -0.00000 0.00000 2.16552 A28 1.95272 0.00000 0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A30 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 -0.00000 -0.00000 0.00000 0.00000 2.09810 A32 2.08312 0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 -0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 0.00000 0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 0.00000 0.00000 2.16626 A40 2.11885 -0.00000 -0.00000 0.00000 0.00000 2.11885 A41 2.05895 -0.00000 -0.00000 0.00000 0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 0.00000 0.00000 2.11175 A43 2.10810 0.00000 0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 -0.00000 0.00000 0.00000 2.02696 A46 2.12945 0.00000 -0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 -0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 -0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 -0.00000 -0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 0.00000 -0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 -0.00000 0.00000 0.00000 2.08788 A60 2.07706 -0.00000 0.00000 0.00000 0.00000 2.07706 A61 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 0.00000 -0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 -0.00000 0.00000 0.00000 2.09703 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 -0.00000 0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 -0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 -0.00001 -0.00001 3.13245 D3 -0.00769 0.00000 0.00000 -0.00000 0.00000 -0.00769 D4 3.12291 0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84933 0.00000 0.00000 -0.00001 -0.00000 -0.84933 D6 1.68033 -0.00000 0.00000 -0.00000 -0.00000 1.68033 D7 2.90252 -0.00000 0.00000 -0.00000 -0.00000 2.90252 D8 -0.00796 0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 -0.00000 0.00000 0.00000 3.11801 D14 0.00550 0.00000 -0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 -0.00000 0.00000 0.00000 3.13527 D18 -3.11981 0.00000 0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 -0.00000 -0.00000 -0.00000 0.01967 D20 -0.84168 0.00000 -0.00000 0.00001 0.00001 -0.84167 D21 -2.99533 0.00000 -0.00000 0.00001 0.00001 -2.99533 D22 1.21491 -0.00000 -0.00000 0.00001 0.00001 1.21491 D23 2.27159 -0.00000 -0.00000 0.00002 0.00001 2.27160 D24 0.11794 0.00000 -0.00000 0.00001 0.00001 0.11795 D25 -1.95501 -0.00000 -0.00000 0.00001 0.00001 -1.95500 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 0.00000 -0.00000 0.00001 0.00001 -3.13042 D28 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 0.00000 -0.00000 -0.00000 -3.13482 D30 1.17677 0.00000 0.00000 -0.00000 -0.00000 1.17677 D31 -1.31005 0.00000 0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61581 0.00000 0.00000 -0.00000 -0.00000 -2.61581 D33 -2.99542 -0.00000 0.00000 -0.00000 -0.00000 -2.99542 D34 0.80094 0.00000 0.00000 -0.00000 -0.00000 0.80093 D35 -0.50482 0.00000 0.00000 -0.00000 -0.00000 -0.50482 D36 -0.89807 0.00000 0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 0.00000 0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 0.00000 0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 -0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 -0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 -0.00000 -0.00000 0.00000 0.00000 2.44362 D42 -0.10716 -0.00000 -0.00000 0.00001 0.00001 -0.10715 D43 0.08074 0.00000 -0.00000 -0.00000 -0.00000 0.08073 D44 2.67714 0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 -0.00000 -0.00000 -2.39861 D46 0.19780 0.00000 0.00000 -0.00000 -0.00000 0.19780 D47 -2.87879 0.00000 0.00000 -0.00000 0.00000 -2.87879 D48 0.27921 0.00000 0.00000 -0.00000 0.00000 0.27921 D49 -0.25760 0.00000 0.00000 -0.00001 -0.00000 -0.25760 D50 2.90040 0.00000 0.00000 -0.00000 -0.00000 2.90040 D51 2.30481 0.00000 0.00001 -0.00000 0.00000 2.30482 D52 -0.82037 0.00000 0.00000 -0.00000 0.00000 -0.82037 D53 0.02711 -0.00000 -0.00001 0.00001 0.00000 0.02712 D54 3.06911 0.00000 -0.00000 0.00000 -0.00000 3.06910 D55 -2.54458 -0.00000 -0.00001 0.00001 0.00000 -2.54457 D56 0.49741 -0.00000 -0.00000 0.00001 0.00000 0.49741 D57 1.18259 0.00000 -0.00001 0.00001 0.00000 1.18260 D58 -2.05860 0.00000 -0.00001 0.00001 0.00000 -2.05860 D59 -0.23422 0.00000 -0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 0.00000 -0.00000 0.00000 0.00000 -2.57215 D61 2.28111 0.00000 -0.00000 0.00000 0.00000 2.28111 D62 -0.05682 0.00000 0.00000 0.00000 0.00000 -0.05682 D63 3.12939 -0.00000 -0.00000 0.00000 0.00000 3.12939 D64 -0.20668 0.00000 -0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 -0.00000 -0.00000 2.91833 D67 -2.84725 0.00000 -0.00000 0.00000 0.00000 -2.84725 D68 0.46481 -0.00000 -0.00000 0.00000 0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 0.00000 0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 0.00000 0.00000 -0.00000 -0.00000 2.70798 D73 2.79025 0.00000 0.00001 -0.00001 -0.00000 2.79025 D74 -0.24871 0.00000 0.00000 -0.00000 0.00000 -0.24871 D75 -0.05476 0.00000 0.00001 0.00001 0.00002 -0.05474 D76 3.07017 0.00000 0.00001 0.00001 0.00002 3.07018 D77 1.28105 0.00000 0.00001 0.00001 0.00002 1.28107 D78 -1.87721 0.00000 0.00001 0.00001 0.00001 -1.87719 D79 -2.67220 0.00000 0.00001 0.00002 0.00002 -2.67218 D80 0.45273 0.00000 0.00001 0.00001 0.00002 0.45275 D81 0.00751 -0.00000 -0.00000 0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 -0.00000 0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95253 0.00000 0.00001 0.00001 0.00002 -2.95251 D86 0.18964 0.00000 0.00001 0.00001 0.00002 0.18965 D87 0.19961 0.00000 0.00001 0.00001 0.00002 0.19963 D88 -2.94141 0.00000 0.00001 0.00001 0.00002 -2.94139 D89 -3.13206 0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13405 -0.00000 -0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 -0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D102 -3.13976 -0.00000 -0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00438 -0.00000 -0.00000 -0.00000 -0.00000 -0.00438 D105 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 -0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.386723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721855 5.243741 7.310641 2 9 0 -1.084166 8.017497 3.886654 3 9 0 3.938015 9.708404 4.055876 4 8 0 3.114087 5.633786 4.849449 5 1 0 3.284117 5.418553 3.910704 6 7 0 5.212999 7.482205 0.928320 7 7 0 4.354732 6.046530 2.436312 8 7 0 4.959633 7.083852 3.063268 9 7 0 2.065445 7.505609 8.473206 10 7 0 -0.534445 9.408740 15.376961 11 6 0 4.530742 6.334519 1.159209 12 6 0 5.460283 7.926970 2.149601 13 6 0 4.959982 7.156821 4.514376 14 6 0 3.561072 6.918528 5.052945 15 6 0 2.448764 8.030811 4.953242 16 6 0 1.090578 7.559655 4.614044 17 6 0 0.150204 8.435733 4.211145 18 6 0 0.392224 9.854541 4.357339 19 6 0 1.681735 10.263499 4.334148 20 6 0 2.691188 9.395240 4.469506 21 6 0 3.116233 7.540160 6.305742 22 6 0 2.335011 6.873579 7.367703 23 6 0 1.062637 5.467360 8.877217 24 6 0 1.343738 6.721193 9.345029 25 6 0 0.941890 7.282059 10.649757 26 6 0 0.408239 6.470591 11.658905 27 6 0 0.024770 7.012431 12.875025 28 6 0 0.177354 8.385450 13.100740 29 6 0 0.716018 9.205965 12.103640 30 6 0 1.093887 8.652890 10.890213 31 6 0 -0.216227 8.951386 14.359611 32 1 0 4.154024 5.693300 0.375735 33 1 0 5.983922 8.833275 2.413888 34 1 0 0.855411 6.507592 4.707248 35 1 0 -0.445329 10.491073 4.637813 36 1 0 3.761079 8.313004 6.711190 37 1 0 0.503702 4.675691 9.354139 38 1 0 0.298445 5.402889 11.505254 39 1 0 -0.386135 6.376943 13.651047 40 1 0 0.834834 10.268840 12.280673 41 1 0 1.511427 9.282090 10.113466 42 1 0 5.357500 8.124323 4.806922 43 1 0 5.603528 6.368678 4.913099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224095 0.000000 3 F 5.952988 5.301896 0.000000 4 O 2.854454 4.922843 4.232154 0.000000 5 H 3.745770 5.083010 4.341829 0.977998 0.000000 6 N 7.611361 6.978006 4.045139 4.816361 4.107780 7 N 5.597820 5.964044 4.025663 2.744593 1.927279 8 N 5.648840 6.170670 2.986176 2.949437 2.509726 9 N 2.566254 5.587355 5.279358 4.211292 5.163080 10 N 9.354337 11.587274 12.176192 11.763952 12.727061 11 C 6.849800 6.465181 4.486101 4.014450 3.156547 12 C 6.914615 6.771659 3.020711 4.248825 3.758901 13 C 4.686624 6.137306 2.786613 2.416452 2.488880 14 C 3.359288 4.913879 2.986577 1.375415 1.905609 15 C 3.722027 3.690445 2.416081 2.489811 2.934041 16 C 3.610208 2.338424 3.610619 2.803387 3.144936 17 C 4.718662 1.343088 3.998914 4.128309 4.360625 18 C 5.634659 2.403332 3.561582 5.046334 5.314181 19 C 5.836017 3.590959 2.340163 4.873542 5.120590 20 C 5.123143 4.060934 1.350459 3.804174 4.059294 21 C 2.868388 4.870646 3.230867 2.398969 3.203999 22 C 1.742294 5.011689 4.644787 2.913014 3.868947 23 C 1.714274 6.001473 7.035593 4.523169 5.440920 24 C 2.542552 6.113018 6.605213 4.952456 5.915559 25 C 3.989083 7.098263 7.638270 6.409275 7.373841 26 C 4.705119 8.063999 8.986033 7.374994 8.331391 27 C 6.080357 9.112119 10.017941 8.709444 9.670722 28 C 6.766171 9.307320 9.884449 9.180406 10.144517 29 C 6.299505 8.495410 8.683329 8.434126 9.384233 30 C 4.982969 7.361894 7.477388 7.048902 7.998225 31 C 8.196998 10.550275 11.135428 10.608517 11.572078 32 H 7.362776 6.720646 5.450794 4.593379 3.650785 33 H 7.418097 7.265838 2.765450 4.940106 4.603231 34 H 3.020877 2.591360 4.491317 2.425979 2.778328 35 H 6.274965 2.662880 4.490537 6.025568 6.337817 36 H 3.733384 5.616203 3.004852 3.326092 4.055622 37 H 2.445907 6.601696 8.074298 5.293797 6.157397 38 H 4.432404 8.172568 9.342224 7.230553 8.160373 39 H 6.777058 9.925827 11.039211 9.501155 10.452920 40 H 7.123177 8.900038 8.808581 9.049962 9.979012 41 H 4.920200 6.863635 6.539455 6.602160 7.519549 42 H 5.271079 6.507947 2.255730 3.352236 3.524673 43 H 4.699050 6.964011 3.829169 2.596428 2.699482 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175142 6.619202 6.149930 0.000000 10 N 15.668691 14.236183 13.682728 7.618607 0.000000 11 C 1.354978 1.320950 2.090666 7.806644 15.402968 12 C 1.323061 2.200113 1.340256 7.189607 14.597790 13 C 3.609666 2.432576 1.452942 4.916537 12.379646 14 C 4.478742 2.870026 2.437647 3.778855 11.382430 15 C 4.913447 3.728944 3.282255 3.579513 10.929417 16 C 5.530363 4.205564 4.195341 3.980756 11.040842 17 C 6.108850 5.151347 5.125994 4.764287 11.229022 18 C 6.373855 5.821749 5.496596 5.025685 11.067498 19 C 5.639600 5.341304 4.740243 4.988486 11.295389 20 C 4.749656 4.256186 3.530703 4.471227 11.374422 21 C 5.772040 4.328660 3.757656 2.408993 9.955203 22 C 7.079470 5.392764 5.045892 1.301639 8.877445 23 C 9.190760 7.256624 7.183428 2.307229 7.767356 24 C 9.294692 7.566480 7.257186 1.377042 6.865471 25 C 10.620205 8.979683 8.586988 2.459619 5.389693 26 C 11.800615 10.040461 9.745576 3.737148 4.831699 27 C 13.033118 11.342322 10.983104 4.876843 3.509230 28 C 13.203840 11.689785 11.194428 5.074750 2.595180 29 C 12.168893 10.801828 10.209797 4.229919 3.509901 30 C 10.843288 9.428397 8.869439 2.846420 4.832565 31 C 14.561407 13.095683 12.565213 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556615 16.150016 33 H 2.150959 3.228113 2.128696 7.337063 14.521072 34 H 5.849678 4.197020 4.458630 4.079541 11.144108 35 H 7.404748 6.902257 6.580422 5.470578 10.793920 36 H 6.019957 4.874824 4.031710 2.575221 9.733846 37 H 10.052284 8.035295 8.076486 3.350152 7.730064 38 H 11.846853 9.955574 9.788741 4.091093 5.632997 39 H 13.944162 12.180117 11.881835 5.839021 3.491786 40 H 12.482371 11.275151 10.588611 4.862783 3.493093 41 H 10.065194 8.802950 8.150317 2.480579 5.648541 42 H 3.934049 3.307953 2.069108 4.966093 12.169243 43 H 4.155830 2.792444 2.085175 5.146358 12.506362 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054936 3.612945 1.517825 0.000000 15 C 4.648303 4.115876 2.694936 1.576181 0.000000 16 C 5.027084 5.030181 3.891594 2.589792 1.477062 17 C 5.737467 5.718894 4.986134 3.826821 2.449091 18 C 6.304437 5.854474 5.307238 4.375573 2.812552 19 C 5.799479 4.950661 4.520048 3.903513 2.440596 20 C 4.869295 3.899444 3.187469 2.689090 1.467800 21 C 5.471856 4.787244 2.599106 1.467585 1.586036 22 C 6.607361 6.172970 3.887438 2.619800 2.679879 23 C 8.505725 8.405343 6.089168 4.793028 4.887761 24 C 8.792847 8.376994 6.049976 4.835028 4.714232 25 C 10.190593 9.648028 7.335097 6.190038 5.939830 26 C 11.280831 10.866050 8.499033 7.333464 7.180804 27 C 12.570748 12.058852 9.709667 8.584823 8.346706 28 C 12.874722 12.167457 9.904984 8.852594 8.465625 29 C 11.940598 11.100756 8.933485 7.939710 7.450610 30 C 10.577299 9.797484 7.605012 6.570290 6.121299 31 C 14.269980 13.503946 11.266866 10.247660 9.819848 32 H 1.080236 3.137227 4.463162 4.871249 5.415297 33 H 3.151148 1.079553 2.875935 4.062153 4.426016 34 H 5.111418 5.455368 4.160073 2.758437 2.217991 35 H 7.357914 6.902324 6.352154 5.383926 3.811582 36 H 5.944012 4.883075 2.756832 2.175855 2.211829 37 H 9.280390 9.329731 7.031198 5.733942 5.865833 38 H 11.216993 10.979245 8.583623 7.387434 7.379615 39 H 13.424734 12.994862 10.614515 9.476344 9.296437 40 H 12.362265 11.380588 9.328284 8.420037 7.829738 41 H 9.898644 8.991828 6.910797 5.949482 5.391865 42 H 4.146412 2.666621 1.086123 2.177527 2.913915 43 H 3.904322 3.175802 1.092841 2.119792 3.566068 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412487 1.446708 0.000000 19 C 2.781831 2.387771 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639223 3.739881 4.070978 3.655345 2.644570 22 C 3.098702 4.144582 4.660777 4.595736 3.858132 23 C 4.749013 5.604997 6.334517 6.635187 6.124405 24 C 4.811375 5.542647 5.966599 6.145821 5.721615 25 C 6.043923 6.588888 6.820140 7.023053 6.761736 26 C 7.161125 7.706976 8.047623 8.346258 8.090296 27 C 8.347408 8.780907 8.986856 9.287711 9.134567 28 C 8.575543 8.889778 8.868566 9.090840 9.046394 29 C 7.677544 7.950149 7.780146 7.900380 7.887783 30 C 6.370673 6.748899 6.679426 6.776549 6.657923 31 C 9.930797 10.168163 10.061379 10.287557 10.318152 32 H 5.552589 6.185619 6.878971 6.532072 5.709922 33 H 5.514310 6.117225 6.007252 4.923591 3.922177 34 H 1.082048 2.112146 3.396917 3.863788 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478094 4.393598 4.389321 3.711932 2.709438 37 H 5.579443 6.380694 7.197286 7.603399 7.135747 38 H 7.264151 7.900895 8.421323 8.772901 8.435985 39 H 9.232925 9.676673 9.953518 10.304660 10.143014 40 H 8.135250 8.303390 7.946494 7.991529 8.076111 41 H 5.778195 6.116096 5.891800 5.864528 5.767055 42 H 4.308443 5.250510 5.277286 4.279117 2.972928 43 H 4.677027 5.874027 6.294268 5.557453 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.889247 2.423844 0.000000 24 C 3.612439 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093731 4.721150 3.028612 2.508382 1.400587 27 C 7.279501 5.973867 4.409862 3.779599 2.421906 28 C 7.451411 6.309434 5.209330 4.270313 2.794514 29 C 6.492423 5.521798 4.950466 3.765376 2.422025 30 C 5.132780 4.136957 3.768386 2.486257 1.400036 31 C 8.829590 7.727411 6.620466 5.705549 4.229764 32 H 6.297053 7.320484 9.048918 9.455290 10.881061 33 H 5.004230 6.457186 8.793353 8.604239 9.780486 34 H 2.955113 3.066135 4.302751 4.668308 5.993387 35 H 4.916767 5.316846 6.744197 6.290520 6.954539 36 H 1.085129 2.129935 4.480062 3.913376 4.952068 37 H 4.931858 3.482863 1.080094 2.211294 2.943432 38 H 6.288305 4.840440 2.737650 2.738090 2.162679 39 H 8.220289 6.865252 5.071068 4.653252 3.404501 40 H 6.953437 6.157565 5.889789 4.632796 3.404733 41 H 4.484249 3.744119 4.035081 2.678957 2.147580 42 H 2.758802 4.154203 6.486340 6.218801 7.371957 43 H 3.081957 4.118642 6.094776 6.157279 7.448112 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914068 13.229630 13.601005 12.716228 11.343627 33 H 11.051736 12.176304 12.170686 11.035443 9.787394 34 H 6.966123 8.225413 8.627678 7.874469 6.548911 35 H 8.135637 8.953972 8.743142 7.664125 6.696313 36 H 6.254271 7.324231 7.326301 6.256859 4.969272 37 H 2.922794 4.252808 5.282598 5.303604 4.304179 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612763 9.734917 9.782103 8.715240 7.447430 43 H 8.515122 9.743163 10.027373 9.145590 7.828179 31 32 33 34 35 31 C 0.000000 32 H 15.008765 0.000000 33 H 13.459425 4.166778 0.000000 34 H 10.014422 5.505082 6.080290 0.000000 35 H 9.845633 7.895441 7.002100 4.191046 0.000000 36 H 8.644353 6.866968 4.866058 3.964619 5.170759 37 H 6.622282 9.745364 9.771664 5.007311 7.547388 38 H 4.583020 11.782021 11.258115 6.909665 8.579310 39 H 2.675573 14.046861 13.148571 9.030506 9.907974 40 H 2.676266 13.178777 11.221738 8.456015 7.752517 41 H 4.596075 10.709161 8.915613 6.111905 5.939134 42 H 11.090733 5.195540 2.573253 4.784617 6.269205 43 H 11.391950 4.810912 3.530581 4.754607 7.325203 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591028 2.279966 0.000000 39 H 8.313202 4.706324 2.453947 0.000000 40 H 6.588425 6.321201 4.956458 4.302970 0.000000 41 H 4.192320 4.776086 4.296114 4.955309 2.475529 42 H 2.492067 7.491969 8.824279 10.689304 8.995023 43 H 3.226167 6.971174 8.516640 10.593765 9.603794 41 42 43 41 H 0.000000 42 H 6.655232 0.000000 43 H 7.230289 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257194 0.0643491 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7263067805 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6921630867 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3003. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2414 2033. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3003. Iteration 1 A^-1*A deviation from orthogonality is 3.49D-15 for 2494 1744. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001297 -0.000000207 -0.000000114 2 9 -0.000000283 -0.000001783 -0.000000042 3 9 -0.000001112 0.000001177 0.000000162 4 8 0.000001072 0.000000545 0.000000002 5 1 0.000001305 0.000000771 -0.000000150 6 7 0.000000100 0.000001994 0.000000005 7 7 0.000000839 0.000001379 -0.000000036 8 7 0.000000374 0.000001746 -0.000000035 9 7 0.000000072 -0.000000163 0.000000031 10 7 -0.000001108 -0.000001960 0.000000028 11 6 0.000000898 0.000001705 -0.000000006 12 6 -0.000000147 0.000002141 0.000000025 13 6 0.000000147 0.000001608 0.000000086 14 6 0.000000613 0.000001419 -0.000000012 15 6 -0.000000380 -0.000000148 -0.000000096 16 6 0.000000144 -0.000000564 0.000000031 17 6 -0.000000384 -0.000000820 0.000000029 18 6 -0.000001263 -0.000001003 0.000000154 19 6 -0.000001602 -0.000000107 0.000000154 20 6 -0.000001048 0.000000445 -0.000000018 21 6 -0.000000119 0.000000424 0.000000200 22 6 0.000000561 0.000000076 -0.000000123 23 6 0.000001197 -0.000000736 -0.000000090 24 6 0.000000474 -0.000000557 -0.000000052 25 6 0.000000131 -0.000000878 -0.000000005 26 6 0.000000567 -0.000001218 -0.000000076 27 6 0.000000274 -0.000001493 -0.000000103 28 6 -0.000000512 -0.000001399 0.000000028 29 6 -0.000000969 -0.000001097 0.000000106 30 6 -0.000000638 -0.000000799 0.000000031 31 6 -0.000000904 -0.000001663 0.000000071 32 1 0.000001178 0.000001458 -0.000000055 33 1 -0.000000677 0.000002414 0.000000068 34 1 0.000000648 -0.000000636 -0.000000070 35 1 -0.000001614 -0.000001394 0.000000064 36 1 -0.000000453 0.000000985 -0.000000024 37 1 0.000001641 -0.000001092 -0.000000151 38 1 0.000001171 -0.000001275 -0.000000134 39 1 0.000000590 -0.000001782 -0.000000081 40 1 -0.000001572 -0.000001009 0.000000109 41 1 -0.000000986 -0.000000512 0.000000065 42 1 -0.000000266 0.000001956 0.000000049 43 1 0.000000743 0.000002053 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002414 RMS 0.000000901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000053 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 79 DE= 1.09D-11 DEPred=-2.39D-11 R=-4.57D-01 Trust test=-4.57D-01 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00121 0.00171 0.00299 0.01015 0.01084 Eigenvalues --- 0.01208 0.01440 0.01513 0.01596 0.01803 Eigenvalues --- 0.01888 0.01895 0.02000 0.02044 0.02097 Eigenvalues --- 0.02102 0.02151 0.02157 0.02183 0.02188 Eigenvalues --- 0.02204 0.02212 0.02228 0.02276 0.02386 Eigenvalues --- 0.02467 0.02519 0.02540 0.02579 0.02725 Eigenvalues --- 0.02876 0.03311 0.05046 0.05357 0.05404 Eigenvalues --- 0.05657 0.06130 0.06539 0.06974 0.07205 Eigenvalues --- 0.07729 0.08371 0.09147 0.10186 0.12240 Eigenvalues --- 0.13083 0.15331 0.15837 0.15959 0.15988 Eigenvalues --- 0.16001 0.16010 0.16015 0.16071 0.16173 Eigenvalues --- 0.16644 0.17701 0.18611 0.20360 0.20958 Eigenvalues --- 0.22033 0.22580 0.22855 0.22986 0.23914 Eigenvalues --- 0.23918 0.24371 0.24703 0.24754 0.24976 Eigenvalues --- 0.25018 0.25452 0.25821 0.26021 0.28159 Eigenvalues --- 0.29103 0.30367 0.30681 0.30917 0.32515 Eigenvalues --- 0.32680 0.33341 0.34402 0.34898 0.35047 Eigenvalues --- 0.35133 0.35209 0.35285 0.35375 0.35416 Eigenvalues --- 0.35462 0.35518 0.35620 0.35738 0.35830 Eigenvalues --- 0.35990 0.36091 0.36517 0.40387 0.41660 Eigenvalues --- 0.42384 0.42562 0.44339 0.45821 0.46648 Eigenvalues --- 0.46774 0.47922 0.48375 0.49091 0.50155 Eigenvalues --- 0.50975 0.51420 0.52231 0.52780 0.53453 Eigenvalues --- 0.55990 0.56766 0.57608 0.58329 0.62985 Eigenvalues --- 0.64398 0.68235 1.28499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-7.00451575D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52333 0.47667 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 0.00000 0.00000 -0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 -0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 0.00000 0.00000 2.50022 R9 2.55987 0.00000 0.00000 -0.00000 0.00000 2.55987 R10 2.49623 0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 0.00000 0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 0.00000 -0.00000 2.86827 R19 2.05247 0.00000 -0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 0.00000 0.00000 -0.00000 0.00000 2.06517 R21 2.97855 -0.00000 -0.00000 0.00000 0.00000 2.97855 R22 2.77333 -0.00000 -0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 -0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 -0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 0.00000 0.00000 -0.00000 0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 0.00000 0.00000 -0.00000 0.00000 1.55417 A2 1.86615 -0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 -0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 0.00000 0.00000 -0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 0.00000 -0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 -0.00000 0.00000 -0.00000 0.00000 1.87555 A20 1.90564 0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 -0.00000 0.00000 2.11434 A25 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 0.00000 -0.00000 0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09810 -0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 0.00000 -0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 -0.00000 -0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 0.00000 -0.00000 -0.00000 -0.00000 2.05894 A42 2.11175 0.00000 -0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 -0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 -0.00000 0.00000 2.12945 A47 1.92664 0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 0.00000 0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 0.00000 -0.00000 2.08788 A60 2.07706 -0.00000 -0.00000 -0.00000 -0.00000 2.07706 A61 2.10750 -0.00000 0.00000 -0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 0.00000 0.00000 2.09549 A67 2.09703 -0.00000 -0.00000 -0.00000 -0.00000 2.09703 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 -0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 -0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84933 -0.00000 0.00000 0.00000 0.00000 -0.84933 D6 1.68033 0.00000 0.00000 0.00000 0.00000 1.68033 D7 2.90252 0.00000 0.00000 0.00000 0.00000 2.90252 D8 -0.00796 0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11801 0.00000 -0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01967 -0.00000 0.00000 0.00000 0.00000 0.01967 D20 -0.84167 -0.00000 -0.00000 -0.00001 -0.00001 -0.84168 D21 -2.99533 -0.00000 -0.00000 -0.00001 -0.00001 -2.99534 D22 1.21491 -0.00000 -0.00000 -0.00001 -0.00001 1.21491 D23 2.27160 -0.00000 -0.00000 -0.00001 -0.00001 2.27159 D24 0.11795 -0.00000 -0.00000 -0.00001 -0.00001 0.11794 D25 -1.95500 0.00000 -0.00000 -0.00001 -0.00001 -1.95501 D26 -0.00365 -0.00000 -0.00000 0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17677 -0.00000 0.00000 0.00000 0.00000 1.17677 D31 -1.31006 0.00000 0.00000 0.00000 0.00000 -1.31005 D32 -2.61581 -0.00000 0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 0.00000 0.00000 0.00000 0.00000 0.80094 D35 -0.50482 -0.00000 0.00000 0.00000 0.00000 -0.50482 D36 -0.89807 -0.00000 0.00000 0.00000 0.00000 -0.89807 D37 2.89829 0.00000 0.00000 0.00000 0.00000 2.89829 D38 1.59253 -0.00000 0.00000 0.00000 0.00000 1.59253 D39 -0.03306 0.00000 -0.00000 -0.00000 -0.00000 -0.03306 D40 -2.58384 -0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44362 0.00000 -0.00000 -0.00000 -0.00000 2.44362 D42 -0.10715 -0.00000 -0.00000 -0.00000 -0.00001 -0.10716 D43 0.08073 -0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39861 -0.00000 0.00000 -0.00000 0.00000 -2.39861 D46 0.19780 0.00000 0.00000 0.00000 0.00000 0.19780 D47 -2.87879 0.00000 -0.00000 0.00000 0.00000 -2.87879 D48 0.27921 0.00000 -0.00000 0.00000 0.00000 0.27921 D49 -0.25760 0.00000 0.00000 0.00000 0.00000 -0.25759 D50 2.90040 -0.00000 0.00000 0.00000 0.00000 2.90041 D51 2.30482 -0.00000 -0.00000 0.00000 0.00000 2.30482 D52 -0.82037 -0.00000 -0.00000 0.00000 0.00000 -0.82037 D53 0.02712 0.00000 -0.00000 -0.00001 -0.00001 0.02711 D54 3.06910 0.00000 0.00000 -0.00000 -0.00000 3.06910 D55 -2.54457 -0.00000 -0.00000 -0.00001 -0.00001 -2.54458 D56 0.49741 0.00000 -0.00000 -0.00000 -0.00000 0.49741 D57 1.18260 -0.00000 -0.00000 -0.00001 -0.00001 1.18259 D58 -2.05860 0.00000 -0.00000 -0.00000 -0.00000 -2.05861 D59 -0.23421 -0.00000 -0.00000 -0.00000 -0.00000 -0.23422 D60 -2.57215 -0.00000 -0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05682 -0.00000 -0.00000 0.00000 -0.00000 -0.05682 D63 3.12939 -0.00000 -0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 -0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84725 0.00000 -0.00000 -0.00000 -0.00000 -2.84725 D68 0.46482 -0.00000 -0.00000 -0.00000 -0.00000 0.46481 D69 0.48524 0.00000 -0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 -0.00000 -0.00000 -2.48589 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00000 0.00000 2.70799 D73 2.79025 0.00000 0.00000 0.00001 0.00001 2.79025 D74 -0.24871 -0.00000 -0.00000 0.00000 0.00000 -0.24871 D75 -0.05474 -0.00000 -0.00001 -0.00000 -0.00001 -0.05475 D76 3.07018 -0.00000 -0.00001 0.00000 -0.00001 3.07018 D77 1.28107 -0.00000 -0.00001 0.00000 -0.00001 1.28106 D78 -1.87719 -0.00000 -0.00001 0.00000 -0.00001 -1.87720 D79 -2.67218 -0.00000 -0.00001 -0.00000 -0.00001 -2.67219 D80 0.45275 -0.00000 -0.00001 -0.00000 -0.00001 0.45274 D81 0.00751 0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 0.00000 -0.00000 -0.00000 -0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95251 -0.00000 -0.00001 0.00000 -0.00001 -2.95252 D86 0.18965 -0.00000 -0.00001 0.00000 -0.00001 0.18965 D87 0.19963 -0.00000 -0.00001 0.00000 -0.00001 0.19962 D88 -2.94139 -0.00000 -0.00001 -0.00000 -0.00001 -2.94140 D89 -3.13207 -0.00000 0.00000 -0.00000 0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 -0.00000 0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 -0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 -0.00000 0.00000 -0.01066 D101 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D102 -3.13976 0.00000 -0.00000 0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D105 0.00335 0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 -0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14130 0.00000 -0.00000 0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 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 0.000012 0.000004 NO Predicted change in Energy=-1.425432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721846 5.243744 7.310638 2 9 0 -1.084162 8.017484 3.886635 3 9 0 3.938015 9.708408 4.055894 4 8 0 3.114091 5.633786 4.849453 5 1 0 3.284126 5.418550 3.910708 6 7 0 5.212988 7.482213 0.928323 7 7 0 4.354742 6.046527 2.436316 8 7 0 4.959634 7.083855 3.063270 9 7 0 2.065446 7.505608 8.473208 10 7 0 -0.534433 9.408740 15.376967 11 6 0 4.530744 6.334520 1.159213 12 6 0 5.460271 7.926980 2.149603 13 6 0 4.959984 7.156824 4.514379 14 6 0 3.561074 6.918528 5.052948 15 6 0 2.448762 8.030809 4.953240 16 6 0 1.090579 7.559649 4.614037 17 6 0 0.150205 8.435723 4.211133 18 6 0 0.392221 9.854532 4.357324 19 6 0 1.681731 10.263497 4.334141 20 6 0 2.691184 9.395239 4.469507 21 6 0 3.116230 7.540160 6.305742 22 6 0 2.335009 6.873579 7.367704 23 6 0 1.062629 5.467363 8.877215 24 6 0 1.343736 6.721193 9.345030 25 6 0 0.941891 7.282060 10.649759 26 6 0 0.408226 6.470594 11.658901 27 6 0 0.024759 7.012435 12.875023 28 6 0 0.177360 8.385450 13.100744 29 6 0 0.716039 9.205962 12.103649 30 6 0 1.093904 8.652888 10.890221 31 6 0 -0.216218 8.951386 14.359616 32 1 0 4.154032 5.693297 0.375739 33 1 0 5.983901 8.833291 2.413889 34 1 0 0.855414 6.507586 4.707243 35 1 0 -0.445337 10.491063 4.637788 36 1 0 3.761072 8.313008 6.711190 37 1 0 0.503692 4.675694 9.354136 38 1 0 0.298417 5.402894 11.505246 39 1 0 -0.386157 6.376948 13.651040 40 1 0 0.834867 10.268835 12.280687 41 1 0 1.511454 9.282085 10.113478 42 1 0 5.357500 8.124327 4.806925 43 1 0 5.603531 6.368682 4.913102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224089 0.000000 3 F 5.952982 5.301899 0.000000 4 O 2.854455 4.922841 4.232155 0.000000 5 H 3.745771 5.083009 4.341835 0.977998 0.000000 6 N 7.611358 6.977982 4.045145 4.816359 4.107778 7 N 5.597823 5.964041 4.025676 2.744595 1.927280 8 N 5.648842 6.170661 2.986182 2.949436 2.509725 9 N 2.566254 5.587369 5.279347 4.211292 5.163080 10 N 9.354338 11.587299 12.176177 11.763952 12.727061 11 C 6.849799 6.465167 4.486113 4.014450 3.156546 12 C 6.914613 6.771638 3.020711 4.248822 3.758899 13 C 4.686628 6.137304 2.786612 2.416452 2.488878 14 C 3.359290 4.913879 2.986575 1.375415 1.905609 15 C 3.722024 3.690443 2.416080 2.489811 2.934042 16 C 3.610203 2.338424 3.610620 2.803386 3.144936 17 C 4.718657 1.343088 3.998916 4.128308 4.360625 18 C 5.634655 2.403331 3.561582 5.046333 5.314181 19 C 5.836015 3.590961 2.340163 4.873544 5.120593 20 C 5.123139 4.060934 1.350459 3.804174 4.059297 21 C 2.868388 4.870648 3.230859 2.398968 3.203999 22 C 1.742294 5.011695 4.644779 2.913013 3.868947 23 C 1.714274 6.001476 7.035584 4.523170 5.440921 24 C 2.542552 6.113030 6.605202 4.952457 5.915560 25 C 3.989083 7.098280 7.638258 6.409276 7.373841 26 C 4.705119 8.064007 8.986021 7.374995 8.331392 27 C 6.080357 9.112131 10.017928 8.709445 9.670723 28 C 6.766172 9.307343 9.884435 9.180406 10.144518 29 C 6.299506 8.495441 8.683314 8.434125 9.384234 30 C 4.982969 7.361924 7.477374 7.048902 7.998226 31 C 8.196999 10.550300 11.135413 10.608517 11.572079 32 H 7.362775 6.720633 5.450809 4.593379 3.650785 33 H 7.418094 7.265813 2.765440 4.940102 4.603228 34 H 3.020872 2.591360 4.491319 2.425979 2.778328 35 H 6.274963 2.662878 4.490537 6.025568 6.337817 36 H 3.733386 5.616204 3.004838 3.326092 4.055622 37 H 2.445907 6.601697 8.074290 5.293798 6.157398 38 H 4.432405 8.172566 9.342214 7.230554 8.160374 39 H 6.777058 9.925833 11.039199 9.501156 10.452921 40 H 7.123178 8.900076 8.808566 9.049961 9.979012 41 H 4.920200 6.863673 6.539440 6.602158 7.519549 42 H 5.271084 6.507946 2.255726 3.352236 3.524672 43 H 4.699058 6.964009 3.829167 2.596427 2.699478 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175137 6.619204 6.149928 0.000000 10 N 15.668684 14.236185 13.682725 7.618607 0.000000 11 C 1.354978 1.320950 2.090666 7.806643 15.402967 12 C 1.323061 2.200114 1.340256 7.189602 14.597782 13 C 3.609666 2.432575 1.452942 4.916536 12.379643 14 C 4.478738 2.870028 2.437646 3.778855 11.382429 15 C 4.913437 3.728946 3.282253 3.579517 10.929420 16 C 5.530348 4.205564 4.195335 3.980764 11.040853 17 C 6.108829 5.151346 5.125986 4.764299 11.229040 18 C 6.373833 5.821748 5.496589 5.025696 11.067517 19 C 5.639585 5.341307 4.740241 4.988493 11.295397 20 C 4.749647 4.256191 3.530702 4.471227 11.374422 21 C 5.772036 4.328662 3.757655 2.408993 9.955202 22 C 7.079465 5.392766 5.045891 1.301639 8.877445 23 C 9.190756 7.256626 7.183428 2.307229 7.767356 24 C 9.294688 7.566483 7.257185 1.377042 6.865471 25 C 10.620200 8.979685 8.586987 2.459619 5.389693 26 C 11.800611 10.040463 9.745577 3.737148 4.831699 27 C 13.033114 11.342325 10.983104 4.876843 3.509230 28 C 13.203834 11.689787 11.194426 5.074750 2.595180 29 C 12.168886 10.801829 10.209793 4.229918 3.509901 30 C 10.843281 9.428398 8.869435 2.846418 4.832565 31 C 14.561400 13.095685 12.565211 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556615 16.150017 33 H 2.150959 3.228113 2.128696 7.337055 14.521060 34 H 5.849665 4.197020 4.458626 4.079549 11.144119 35 H 7.404725 6.902256 6.580416 5.470596 10.793948 36 H 6.019953 4.874826 4.031710 2.575218 9.733842 37 H 10.052280 8.035297 8.076487 3.350152 7.730066 38 H 11.846851 9.955578 9.788744 4.091094 5.632997 39 H 13.944159 12.180120 11.881837 5.839022 3.491786 40 H 12.482363 11.275152 10.588605 4.862782 3.493093 41 H 10.065186 8.802950 8.150312 2.480577 5.648541 42 H 3.934049 3.307954 2.069108 4.966091 12.169239 43 H 4.155832 2.792440 2.085174 5.146358 12.506359 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536847 0.000000 14 C 4.054936 3.612940 1.517824 0.000000 15 C 4.648300 4.115866 2.694937 1.576181 0.000000 16 C 5.027076 5.030167 3.891592 2.589791 1.477061 17 C 5.737455 5.718874 4.986132 3.826820 2.449090 18 C 6.304426 5.854454 5.307236 4.375573 2.812551 19 C 5.799475 4.950645 4.520049 3.903515 2.440597 20 C 4.869295 3.899434 3.187470 2.689090 1.467799 21 C 5.471854 4.787239 2.599107 1.467585 1.586037 22 C 6.607360 6.172965 3.887439 2.619800 2.679880 23 C 8.505725 8.405340 6.089170 4.793029 4.887760 24 C 8.792846 8.376989 6.049976 4.835028 4.714233 25 C 10.190592 9.648022 7.335096 6.190038 5.939833 26 C 11.280831 10.866047 8.499036 7.333465 7.180805 27 C 12.570747 12.058848 9.709668 8.584824 8.346707 28 C 12.874721 12.167450 9.904983 8.852593 8.465628 29 C 11.940597 11.100747 8.933480 7.939708 7.450615 30 C 10.577298 9.797475 7.605008 6.570288 6.121304 31 C 14.269979 13.503939 11.266863 10.247659 9.819852 32 H 1.080236 3.137226 4.463161 4.871250 5.415295 33 H 3.151148 1.079553 2.875935 4.062147 4.426001 34 H 5.111411 5.455356 4.160072 2.758438 2.217990 35 H 7.357902 6.902303 6.352154 5.383928 3.811583 36 H 5.944011 4.883070 2.756834 2.175854 2.211829 37 H 9.280389 9.329728 7.031201 5.733943 5.865831 38 H 11.216993 10.979244 8.583629 7.387437 7.379614 39 H 13.424733 12.994859 10.614518 9.476345 9.296437 40 H 12.362263 11.380576 9.328276 8.420034 7.829744 41 H 9.898642 8.991817 6.910788 5.949479 5.391873 42 H 4.146412 2.666621 1.086123 2.177527 2.913917 43 H 3.904321 3.175806 1.092841 2.119792 3.566069 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412487 1.446707 0.000000 19 C 2.781833 2.387772 1.353006 0.000000 20 C 2.439716 2.728369 2.347076 1.338354 0.000000 21 C 2.639225 3.739883 4.070980 3.655348 2.644568 22 C 3.098705 4.144587 4.660782 4.595739 3.858131 23 C 4.749013 5.604998 6.334518 6.635187 6.124401 24 C 4.811381 5.542656 5.966607 6.145825 5.721613 25 C 6.043930 6.588901 6.820153 7.023059 6.761735 26 C 7.161128 7.706982 8.047628 8.346259 8.090293 27 C 8.347413 8.780916 8.986864 9.287714 9.134565 28 C 8.575553 8.889795 8.868582 9.090848 9.046394 29 C 7.677559 7.950173 7.780170 7.900392 7.887785 30 C 6.370688 6.748922 6.679450 6.776562 6.657924 31 C 9.930808 10.168180 10.061397 10.287565 10.318151 32 H 5.552584 6.185610 6.878962 6.532070 5.709924 33 H 5.514291 6.117201 6.007225 4.923568 3.922159 34 H 1.082048 2.112146 3.396917 3.863790 3.430030 35 H 3.309500 2.182000 1.088730 2.160649 3.326697 36 H 3.478094 4.393599 4.389321 3.711931 2.709433 37 H 5.579441 6.380694 7.197285 7.603398 7.135742 38 H 7.264149 7.900893 8.421322 8.772899 8.435981 39 H 9.232927 9.676678 9.953522 10.304660 10.143010 40 H 8.135268 8.303419 7.946525 7.991546 8.076114 41 H 5.778215 6.116127 5.891832 5.864546 5.767060 42 H 4.308443 5.250510 5.277286 4.279119 2.972930 43 H 4.677026 5.874026 6.294267 5.557454 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539609 1.475930 0.000000 26 C 6.093732 4.721151 3.028612 2.508382 1.400587 27 C 7.279501 5.973868 4.409862 3.779600 2.421906 28 C 7.451411 6.309434 5.209331 4.270313 2.794514 29 C 6.492421 5.521798 4.950467 3.765376 2.422025 30 C 5.132778 4.136956 3.768387 2.486257 1.400036 31 C 8.829589 7.727411 6.620467 5.705549 4.229764 32 H 6.297053 7.320484 9.048918 9.455290 10.881061 33 H 5.004223 6.457179 8.793348 8.604231 9.780477 34 H 2.955114 3.066139 4.302752 4.668314 5.993395 35 H 4.916773 5.316855 6.744202 6.290535 6.954559 36 H 1.085129 2.129935 4.480062 3.913375 4.952066 37 H 4.931858 3.482862 1.080094 2.211294 2.943433 38 H 6.288307 4.840441 2.737649 2.738090 2.162679 39 H 8.220290 6.865253 5.071067 4.653252 3.404501 40 H 6.953434 6.157564 5.889790 4.632796 3.404733 41 H 4.484245 3.744118 4.035083 2.678957 2.147580 42 H 2.758803 4.154204 6.486342 6.218801 7.371956 43 H 3.081959 4.118644 6.094781 6.157280 7.448112 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914067 13.229630 13.601006 12.716229 11.343628 33 H 11.051730 12.176297 12.170676 11.035429 9.787380 34 H 6.966125 8.225418 8.627688 7.874483 6.548925 35 H 8.135648 8.953987 8.743168 7.664161 6.696348 36 H 6.254272 7.324231 7.326298 6.256853 4.969266 37 H 2.922793 4.252808 5.282599 5.303606 4.304181 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612766 9.734919 9.782100 8.715233 7.447424 43 H 8.515127 9.743167 10.027371 9.145584 7.828172 31 32 33 34 35 31 C 0.000000 32 H 15.008765 0.000000 33 H 13.459413 4.166778 0.000000 34 H 10.014433 5.505076 6.080275 0.000000 35 H 9.845661 7.895429 7.002073 4.191046 0.000000 36 H 8.644349 6.866968 4.866052 3.964620 5.170764 37 H 6.622284 9.745363 9.771659 5.007310 7.547390 38 H 4.583020 11.782021 11.258113 6.909663 8.579313 39 H 2.675573 14.046861 13.148567 9.030508 9.907984 40 H 2.676266 13.178778 11.221721 8.456032 7.752562 41 H 4.596074 10.709163 8.915596 6.111924 5.939179 42 H 11.090729 5.195541 2.573252 4.784618 6.269208 43 H 11.391947 4.810909 3.530587 4.754606 7.325204 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591033 2.279963 0.000000 39 H 8.313203 4.706323 2.453946 0.000000 40 H 6.588416 6.321203 4.956457 4.302970 0.000000 41 H 4.192309 4.776088 4.296114 4.955309 2.475528 42 H 2.492070 7.491972 8.824286 10.689308 8.995013 43 H 3.226171 6.971180 8.516651 10.593771 9.603784 41 42 43 41 H 0.000000 42 H 6.655222 0.000000 43 H 7.230278 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257193 0.0643491 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7263599698 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6922162735 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000003 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1947 15. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1496. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1766 1274. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001397 -0.000000267 -0.000000098 2 9 -0.000000175 -0.000001707 0.000000018 3 9 -0.000001283 0.000001079 0.000000027 4 8 0.000001110 0.000000536 -0.000000067 5 1 0.000001265 0.000000799 -0.000000093 6 7 0.000000205 0.000001920 0.000000096 7 7 0.000000746 0.000001487 -0.000000036 8 7 0.000000327 0.000001751 0.000000024 9 7 -0.000000025 -0.000000112 0.000000012 10 7 -0.000001108 -0.000001988 -0.000000042 11 6 0.000000841 0.000001704 -0.000000083 12 6 -0.000000086 0.000002143 -0.000000032 13 6 0.000000256 0.000001694 0.000000059 14 6 0.000000473 0.000001104 -0.000000055 15 6 -0.000000177 0.000000079 0.000000175 16 6 -0.000000019 -0.000000538 -0.000000082 17 6 -0.000000519 -0.000001141 -0.000000039 18 6 -0.000001216 -0.000000676 0.000000024 19 6 -0.000001623 -0.000000444 0.000000162 20 6 -0.000000842 0.000000709 0.000000069 21 6 -0.000000042 0.000000620 0.000000038 22 6 0.000000416 0.000000078 -0.000000087 23 6 0.000001184 -0.000000692 -0.000000052 24 6 0.000000475 -0.000000619 -0.000000040 25 6 0.000000138 -0.000000899 -0.000000028 26 6 0.000000622 -0.000001208 -0.000000087 27 6 0.000000297 -0.000001698 -0.000000122 28 6 -0.000000497 -0.000001446 -0.000000071 29 6 -0.000000941 -0.000001002 -0.000000112 30 6 -0.000000672 -0.000000792 0.000000021 31 6 -0.000000975 -0.000001538 0.000000372 32 1 0.000001157 0.000001447 -0.000000050 33 1 -0.000000635 0.000002378 0.000000083 34 1 0.000000649 -0.000000683 -0.000000076 35 1 -0.000001647 -0.000001418 0.000000183 36 1 -0.000000402 0.000000931 0.000000047 37 1 0.000001670 -0.000001067 -0.000000147 38 1 0.000001237 -0.000001270 -0.000000100 39 1 0.000000642 -0.000001782 -0.000000035 40 1 -0.000001635 -0.000000973 0.000000115 41 1 -0.000001044 -0.000000518 0.000000076 42 1 -0.000000264 0.000001948 0.000000057 43 1 0.000000720 0.000002074 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002378 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 0.000000298 RMS 0.000000076 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 80 DE= 6.82D-12 DEPred=-1.43D-11 R=-4.79D-01 Trust test=-4.79D-01 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00160 0.00258 0.00360 0.00926 0.01081 Eigenvalues --- 0.01213 0.01368 0.01524 0.01598 0.01804 Eigenvalues --- 0.01885 0.01894 0.01984 0.02029 0.02094 Eigenvalues --- 0.02100 0.02121 0.02152 0.02159 0.02188 Eigenvalues --- 0.02203 0.02212 0.02228 0.02271 0.02370 Eigenvalues --- 0.02475 0.02518 0.02555 0.02571 0.02714 Eigenvalues --- 0.02875 0.03312 0.04515 0.05296 0.05445 Eigenvalues --- 0.05697 0.06162 0.06522 0.06989 0.07120 Eigenvalues --- 0.07487 0.08357 0.09038 0.10169 0.12280 Eigenvalues --- 0.13055 0.14839 0.15785 0.15903 0.15960 Eigenvalues --- 0.15997 0.16001 0.16009 0.16019 0.16162 Eigenvalues --- 0.16623 0.17611 0.18615 0.20282 0.20956 Eigenvalues --- 0.22024 0.22315 0.22822 0.22992 0.23869 Eigenvalues --- 0.23904 0.24345 0.24473 0.24734 0.24972 Eigenvalues --- 0.25010 0.25442 0.25863 0.26018 0.27881 Eigenvalues --- 0.29124 0.29907 0.30563 0.31074 0.32331 Eigenvalues --- 0.33003 0.33301 0.34233 0.34871 0.35031 Eigenvalues --- 0.35074 0.35170 0.35280 0.35376 0.35417 Eigenvalues --- 0.35461 0.35468 0.35620 0.35738 0.35822 Eigenvalues --- 0.35993 0.36064 0.36702 0.40274 0.41509 Eigenvalues --- 0.42209 0.42561 0.44059 0.45820 0.46404 Eigenvalues --- 0.46656 0.47873 0.48417 0.48656 0.50090 Eigenvalues --- 0.50373 0.51206 0.52124 0.52689 0.53429 Eigenvalues --- 0.55641 0.56729 0.57618 0.58219 0.62940 Eigenvalues --- 0.64405 0.68252 1.28353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.19055222D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59797482D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 -0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 -0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 0.00000 -0.00001 -0.00001 2.97854 R22 2.77333 0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79125 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 -0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 0.00000 -0.00000 -0.00000 2.27728 A8 1.94944 -0.00000 0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92440 A16 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 -0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11434 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 0.00000 -0.00001 -0.00001 2.11269 A26 2.02454 -0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 0.00000 -0.00000 -0.00000 1.95271 A29 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07615 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09810 A32 2.08312 0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 0.00000 -0.00001 -0.00001 2.04220 A38 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00001 0.00001 2.11886 A41 2.05894 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 0.00000 -0.00001 -0.00001 2.10809 A44 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12945 0.00000 0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94661 A49 1.99233 -0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 -0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 0.00000 0.00000 -0.00000 -0.00000 2.24897 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A61 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09703 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 -0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00666 D2 3.13245 -0.00000 0.00000 -0.00001 -0.00001 3.13244 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 0.00000 -0.00000 -0.00000 3.12291 D5 -0.84933 -0.00000 0.00000 -0.00002 -0.00002 -0.84935 D6 1.68033 0.00000 0.00000 -0.00001 -0.00001 1.68032 D7 2.90252 -0.00000 0.00000 -0.00001 -0.00001 2.90250 D8 -0.00796 -0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 0.00000 0.00000 0.00001 0.00001 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 -0.00002 -0.00002 -3.11982 D19 0.01967 0.00000 0.00000 -0.00002 -0.00002 0.01965 D20 -0.84168 0.00000 0.00000 0.00004 0.00004 -0.84164 D21 -2.99534 0.00000 0.00000 0.00004 0.00004 -2.99530 D22 1.21491 0.00000 0.00000 0.00004 0.00004 1.21494 D23 2.27159 0.00000 0.00000 0.00005 0.00005 2.27165 D24 0.11794 0.00000 0.00000 0.00006 0.00006 0.11799 D25 -1.95501 0.00000 0.00000 0.00006 0.00006 -1.95495 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 0.00001 0.00001 -3.13042 D28 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 -0.00000 0.00000 -0.00000 -0.00000 -3.13482 D30 1.17677 -0.00000 0.00000 0.00000 0.00000 1.17678 D31 -1.31005 -0.00000 0.00000 -0.00001 -0.00001 -1.31006 D32 -2.61581 -0.00000 0.00000 -0.00001 -0.00001 -2.61582 D33 -2.99542 0.00000 0.00000 -0.00000 -0.00000 -2.99542 D34 0.80094 0.00000 0.00000 -0.00001 -0.00001 0.80093 D35 -0.50482 0.00000 0.00000 -0.00001 -0.00001 -0.50483 D36 -0.89807 0.00000 0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 0.00000 0.00000 -0.00001 -0.00001 2.89828 D38 1.59253 -0.00000 0.00000 -0.00001 -0.00001 1.59253 D39 -0.03306 -0.00000 0.00000 0.00001 0.00001 -0.03306 D40 -2.58384 0.00000 0.00000 0.00001 0.00001 -2.58383 D41 2.44362 -0.00000 0.00000 0.00001 0.00001 2.44363 D42 -0.10716 0.00000 0.00000 0.00001 0.00001 -0.10714 D43 0.08074 0.00000 0.00000 -0.00001 -0.00001 0.08073 D44 2.67714 0.00000 0.00000 -0.00001 -0.00001 2.67714 D45 -2.39861 0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 0.00000 0.00000 0.00000 0.00000 0.19780 D47 -2.87879 -0.00000 0.00000 -0.00002 -0.00002 -2.87881 D48 0.27921 -0.00000 0.00000 -0.00001 -0.00001 0.27920 D49 -0.25759 -0.00000 0.00000 -0.00002 -0.00002 -0.25761 D50 2.90041 -0.00000 0.00000 -0.00001 -0.00001 2.90039 D51 2.30482 -0.00000 0.00000 -0.00002 -0.00002 2.30480 D52 -0.82037 -0.00000 0.00000 -0.00002 -0.00002 -0.82038 D53 0.02711 0.00000 0.00000 0.00003 0.00003 0.02714 D54 3.06910 0.00000 0.00000 0.00002 0.00002 3.06912 D55 -2.54458 0.00000 0.00000 0.00003 0.00003 -2.54455 D56 0.49741 0.00000 0.00000 0.00002 0.00002 0.49743 D57 1.18259 0.00000 0.00000 0.00004 0.00004 1.18262 D58 -2.05861 0.00000 0.00000 0.00002 0.00002 -2.05858 D59 -0.23422 0.00000 0.00000 0.00001 0.00001 -0.23421 D60 -2.57215 0.00000 0.00000 0.00001 0.00001 -2.57214 D61 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05682 0.00000 0.00000 -0.00000 -0.00000 -0.05682 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12940 D64 -0.20668 0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84725 -0.00000 0.00000 0.00001 0.00001 -2.84724 D68 0.46481 0.00000 0.00000 0.00001 0.00001 0.46482 D69 0.48524 0.00000 0.00000 0.00001 0.00001 0.48525 D70 -2.48589 0.00000 0.00000 0.00001 0.00001 -2.48587 D71 -0.25182 -0.00000 0.00000 -0.00001 -0.00001 -0.25182 D72 2.70799 -0.00000 0.00000 -0.00001 -0.00001 2.70797 D73 2.79025 -0.00000 0.00000 -0.00002 -0.00002 2.79023 D74 -0.24871 -0.00000 0.00000 -0.00001 -0.00001 -0.24872 D75 -0.05475 0.00000 0.00000 0.00003 0.00003 -0.05472 D76 3.07018 0.00000 0.00000 0.00002 0.00002 3.07020 D77 1.28106 0.00000 0.00000 0.00002 0.00002 1.28108 D78 -1.87720 0.00000 0.00000 0.00002 0.00002 -1.87718 D79 -2.67219 0.00000 0.00000 0.00003 0.00003 -2.67216 D80 0.45274 0.00000 0.00000 0.00002 0.00002 0.45276 D81 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 0.00000 -0.00000 -0.00000 3.13898 D83 -3.12191 -0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95252 0.00000 0.00000 0.00002 0.00002 -2.95250 D86 0.18965 0.00000 0.00000 0.00002 0.00002 0.18967 D87 0.19962 0.00000 0.00000 0.00002 0.00002 0.19964 D88 -2.94140 0.00000 0.00000 0.00002 0.00002 -2.94138 D89 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02180 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13406 -0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 -0.00000 0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D102 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D105 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 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 0.000037 0.000004 NO Predicted change in Energy=-4.805656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721874 5.243733 7.310645 2 9 0 -1.084182 8.017516 3.886703 3 9 0 3.938005 9.708394 4.055837 4 8 0 3.114081 5.633784 4.849443 5 1 0 3.284097 5.418558 3.910693 6 7 0 5.213039 7.482190 0.928316 7 7 0 4.354703 6.046547 2.436299 8 7 0 4.959632 7.083849 3.063260 9 7 0 2.065444 7.505609 8.473201 10 7 0 -0.534467 9.408746 15.376947 11 6 0 4.530738 6.334528 1.159197 12 6 0 5.460324 7.926947 2.149599 13 6 0 4.959979 7.156817 4.514369 14 6 0 3.561068 6.918526 5.052938 15 6 0 2.448765 8.030810 4.953242 16 6 0 1.090572 7.559661 4.614056 17 6 0 0.150195 8.435744 4.211180 18 6 0 0.392223 9.854552 4.357384 19 6 0 1.681735 10.263500 4.334169 20 6 0 2.691188 9.395239 4.469502 21 6 0 3.116237 7.540157 6.305739 22 6 0 2.335017 6.873576 7.367701 23 6 0 1.062654 5.467353 8.877221 24 6 0 1.343743 6.721190 9.345027 25 6 0 0.941890 7.282059 10.649752 26 6 0 0.408257 6.470588 11.658908 27 6 0 0.024782 7.012431 12.875026 28 6 0 0.177341 8.385454 13.100730 29 6 0 0.715987 9.205971 12.103622 30 6 0 1.093861 8.652895 10.890197 31 6 0 -0.216245 8.951392 14.359599 32 1 0 4.154008 5.693322 0.375719 33 1 0 5.983992 8.833235 2.413891 34 1 0 0.855403 6.507597 4.707255 35 1 0 -0.445320 10.491085 4.637884 36 1 0 3.761087 8.312999 6.711186 37 1 0 0.503726 4.675681 9.354146 38 1 0 0.298483 5.402883 11.505266 39 1 0 -0.386107 6.376940 13.651054 40 1 0 0.834783 10.268851 12.280647 41 1 0 1.511387 9.282096 10.113444 42 1 0 5.357498 8.124318 4.806915 43 1 0 5.603524 6.368672 4.913093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224099 0.000000 3 F 5.953000 5.301890 0.000000 4 O 2.854452 4.922850 4.232151 0.000000 5 H 3.745769 5.083013 4.341815 0.977998 0.000000 6 N 7.611376 6.978081 4.045131 4.816375 4.107793 7 N 5.597817 5.964048 4.025626 2.744591 1.927279 8 N 5.648839 6.170695 2.986162 2.949440 2.509732 9 N 2.566254 5.587320 5.279379 4.211293 5.163078 10 N 9.354338 11.587209 12.176220 11.763953 12.727059 11 C 6.849808 6.465220 4.486070 4.014458 3.156556 12 C 6.914626 6.771728 3.020721 4.248837 3.758914 13 C 4.686616 6.137316 2.786616 2.416452 2.488885 14 C 3.359287 4.913882 2.986579 1.375416 1.905608 15 C 3.722032 3.690446 2.416084 2.489810 2.934033 16 C 3.610216 2.338424 3.610615 2.803390 3.144931 17 C 4.718665 1.343088 3.998910 4.128314 4.360625 18 C 5.634659 2.403333 3.561582 5.046336 5.314180 19 C 5.836016 3.590956 2.340164 4.873540 5.120582 20 C 5.123150 4.060935 1.350458 3.804173 4.059285 21 C 2.868388 4.870639 3.230884 2.398971 3.203998 22 C 1.742294 5.011673 4.644804 2.913014 3.868946 23 C 1.714274 6.001459 7.035610 4.523168 5.440918 24 C 2.542552 6.112985 6.605234 4.952456 5.915557 25 C 3.989083 7.098217 7.638293 6.409276 7.373838 26 C 4.705119 8.063964 8.986055 7.374994 8.331390 27 C 6.080357 9.112077 10.017965 8.709444 9.670720 28 C 6.766172 9.307261 9.884475 9.180407 10.144515 29 C 6.299505 8.495339 8.683356 8.434126 9.384230 30 C 4.982969 7.361828 7.477413 7.048903 7.998222 31 C 8.196999 10.550212 11.135455 10.608518 11.572076 32 H 7.362785 6.720679 5.450755 4.593386 3.650791 33 H 7.418112 7.265924 2.765493 4.940120 4.603245 34 H 3.020889 2.591361 4.491311 2.425982 2.778322 35 H 6.274957 2.662885 4.490537 6.025567 6.337814 36 H 3.733381 5.616195 3.004880 3.326094 4.055622 37 H 2.445907 6.601686 8.074314 5.293795 6.157395 38 H 4.432405 8.172549 9.342244 7.230552 8.160372 39 H 6.777058 9.925791 11.039235 9.501155 10.452919 40 H 7.123177 8.899956 8.808609 9.049963 9.979008 41 H 4.920199 6.863559 6.539481 6.602160 7.519544 42 H 5.271072 6.507952 2.255743 3.352236 3.524676 43 H 4.699037 6.964020 3.829175 2.596428 2.699493 6 7 8 9 10 6 N 0.000000 7 N 2.252070 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175157 6.619196 6.149932 0.000000 10 N 15.668708 14.236178 13.682732 7.618608 0.000000 11 C 1.354978 1.320950 2.090667 7.806648 15.402972 12 C 1.323061 2.200113 1.340256 7.189623 14.597808 13 C 3.609666 2.432577 1.452942 4.916537 12.379650 14 C 4.478754 2.870018 2.437648 3.778856 11.382433 15 C 4.913474 3.728928 3.282258 3.579509 10.929411 16 C 5.530409 4.205555 4.195353 3.980740 11.040819 17 C 6.108916 5.151345 5.126015 4.764257 11.228974 18 C 6.373922 5.821745 5.496615 5.025649 11.067442 19 C 5.639648 5.341288 4.740253 4.988465 11.295358 20 C 4.749683 4.256164 3.530704 4.471226 11.374419 21 C 5.772055 4.328653 3.757657 2.408994 9.955204 22 C 7.079485 5.392759 5.045893 1.301639 8.877446 23 C 9.190775 7.256620 7.183427 2.307229 7.767356 24 C 9.294708 7.566475 7.257187 1.377042 6.865471 25 C 10.620221 8.979677 8.586990 2.459619 5.389694 26 C 11.800630 10.040456 9.745576 3.737147 4.831700 27 C 13.033133 11.342318 10.983104 4.876842 3.509230 28 C 13.203856 11.689779 11.194431 5.074750 2.595181 29 C 12.168910 10.801822 10.209802 4.229920 3.509902 30 C 10.843305 9.428390 8.869443 2.846421 4.832566 31 C 14.561423 13.095678 12.565217 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556617 16.150016 33 H 2.150959 3.228113 2.128696 7.337087 14.521100 34 H 5.849718 4.197012 4.458640 4.079531 11.144090 35 H 7.404821 6.902254 6.580441 5.470526 10.793836 36 H 6.019967 4.874818 4.031710 2.575224 9.733851 37 H 10.052300 8.035292 8.076485 3.350152 7.730064 38 H 11.846866 9.955571 9.788739 4.091091 5.632998 39 H 13.944177 12.180114 11.881835 5.839020 3.491785 40 H 12.482388 11.275144 10.588617 4.862785 3.493094 41 H 10.065211 8.802942 8.150323 2.480581 5.648542 42 H 3.934047 3.307952 2.069107 4.966092 12.169248 43 H 4.155821 2.792459 2.085175 5.146358 12.506368 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481032 2.536846 0.000000 14 C 4.054939 3.612958 1.517824 0.000000 15 C 4.648307 4.115907 2.694934 1.576177 0.000000 16 C 5.027101 5.030227 3.891598 2.589792 1.477063 17 C 5.737497 5.718957 4.986141 3.826822 2.449092 18 C 6.304464 5.854539 5.307242 4.375571 2.812551 19 C 5.799490 4.950713 4.520048 3.903508 2.440592 20 C 4.869292 3.899480 3.187469 2.689088 1.467801 21 C 5.471859 4.787260 2.599104 1.467586 1.586035 22 C 6.607366 6.172984 3.887436 2.619800 2.679878 23 C 8.505733 8.405356 6.089163 4.793028 4.887763 24 C 8.792852 8.377009 6.049974 4.835028 4.714229 25 C 10.190598 9.648043 7.335097 6.190039 5.939826 26 C 11.280837 10.866063 8.499030 7.333464 7.180802 27 C 12.570753 12.058866 9.709665 8.584823 8.346703 28 C 12.874726 12.167474 9.904987 8.852595 8.465619 29 C 11.940600 11.100775 8.933491 7.939712 7.450601 30 C 10.577301 9.797503 7.605018 6.570292 6.121290 31 C 14.269984 13.503964 11.266869 10.247662 9.819842 32 H 1.080236 3.137227 4.463163 4.871250 5.415295 33 H 3.151148 1.079554 2.875933 4.062172 4.426061 34 H 5.111433 5.455406 4.160076 2.758438 2.217992 35 H 7.357946 6.902391 6.352154 5.383920 3.811578 36 H 5.944013 4.883086 2.756829 2.175856 2.211829 37 H 9.280398 9.329743 7.031192 5.733942 5.865836 38 H 11.217000 10.979254 8.583616 7.387433 7.379616 39 H 13.424740 12.994874 10.614511 9.476344 9.296436 40 H 12.362266 11.380610 9.328294 8.420040 7.829727 41 H 9.898645 8.991850 6.910806 5.949485 5.391853 42 H 4.146411 2.666619 1.086123 2.177527 2.913912 43 H 3.904327 3.175788 1.092841 2.119793 3.566065 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412487 1.446709 0.000000 19 C 2.781826 2.387767 1.353004 0.000000 20 C 2.439716 2.728371 2.347079 1.338353 0.000000 21 C 2.639221 3.739874 4.070966 3.655336 2.644572 22 C 3.098696 4.144568 4.660759 4.595724 3.858135 23 C 4.749011 5.604986 6.334502 6.635180 6.124410 24 C 4.811363 5.542620 5.966568 6.145804 5.721616 25 C 6.043905 6.588852 6.820099 7.023030 6.761736 26 C 7.161115 7.706950 8.047591 8.346240 8.090298 27 C 8.347394 8.780875 8.986818 9.287690 9.134568 28 C 8.575521 8.889734 8.868514 9.090812 9.046391 29 C 7.677515 7.950095 7.780083 7.900344 7.887777 30 C 6.370645 6.748847 6.679366 6.776515 6.657917 31 C 9.930775 10.168116 10.061324 10.287527 10.318149 32 H 5.552600 6.185642 6.878991 6.532073 5.709911 33 H 5.514370 6.117306 6.007340 4.923671 3.922237 34 H 1.082048 2.112145 3.396917 3.863783 3.430030 35 H 3.309498 2.182003 1.088730 2.160648 3.326698 36 H 3.478092 4.393591 4.389307 3.711923 2.709442 37 H 5.579443 6.380687 7.197276 7.603394 7.135753 38 H 7.264149 7.900881 8.421304 8.772891 8.435989 39 H 9.232916 9.676647 9.953486 10.304643 10.143016 40 H 8.135216 8.303326 7.946421 7.991487 8.076102 41 H 5.778160 6.116034 5.891729 5.864486 5.767046 42 H 4.308444 5.250514 5.277286 4.279115 2.972927 43 H 4.677030 5.874033 6.294269 5.557451 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612439 2.217129 1.367465 0.000000 25 C 4.864653 3.588804 2.539608 1.475930 0.000000 26 C 6.093730 4.721149 3.028613 2.508382 1.400587 27 C 7.279500 5.973867 4.409863 3.779599 2.421906 28 C 7.451412 6.309434 5.209330 4.270313 2.794514 29 C 6.492425 5.521799 4.950465 3.765376 2.422025 30 C 5.132782 4.136957 3.768385 2.486257 1.400035 31 C 8.829591 7.727411 6.620467 5.705550 4.229765 32 H 6.297055 7.320488 9.048926 9.455294 10.881063 33 H 5.004253 6.457207 8.793370 8.604260 9.780509 34 H 2.955114 3.066133 4.302753 4.668301 5.993375 35 H 4.916747 5.316817 6.744171 6.290473 6.954477 36 H 1.085129 2.129936 4.480061 3.913378 4.952071 37 H 4.931858 3.482863 1.080094 2.211294 2.943432 38 H 6.288303 4.840438 2.737651 2.738089 2.162679 39 H 8.220288 6.865251 5.071069 4.653252 3.404501 40 H 6.953440 6.157566 5.889788 4.632796 3.404733 41 H 4.484252 3.744120 4.035080 2.678956 2.147580 42 H 2.758799 4.154200 6.486335 6.218799 7.371957 43 H 3.081953 4.118637 6.094767 6.157275 7.448112 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914073 13.229634 13.601006 12.716225 11.343624 33 H 11.051754 12.176324 12.170712 11.035474 9.787424 34 H 6.966117 8.225404 8.627662 7.874446 6.548889 35 H 8.135586 8.953912 8.743063 7.664033 6.696226 36 H 6.254270 7.324232 7.326306 6.256868 4.969281 37 H 2.922795 4.252809 5.282598 5.303603 4.304178 38 H 1.084274 2.131150 3.384658 3.872443 3.401986 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612759 9.734915 9.782106 8.715247 7.447437 43 H 8.515116 9.743160 10.027376 9.145599 7.828186 31 32 33 34 35 31 C 0.000000 32 H 15.008765 0.000000 33 H 13.459452 4.166778 0.000000 34 H 10.014405 5.505092 6.080340 0.000000 35 H 9.845551 7.895467 7.002190 4.191046 0.000000 36 H 8.644358 6.866967 4.866076 3.964620 5.170735 37 H 6.622282 9.745373 9.771679 5.007314 7.547367 38 H 4.583021 11.782030 11.258127 6.909668 8.579276 39 H 2.675573 14.046867 13.148588 9.030502 9.907922 40 H 2.676266 13.178771 11.221774 8.455987 7.752411 41 H 4.596075 10.709156 8.915649 6.111877 5.939033 42 H 11.090737 5.195539 2.573251 4.784619 6.269199 43 H 11.391954 4.810920 3.530558 4.754610 7.325199 36 37 38 39 40 36 H 0.000000 37 H 5.552092 0.000000 38 H 6.591024 2.279970 0.000000 39 H 8.313200 4.706326 2.453947 0.000000 40 H 6.588437 6.321199 4.956458 4.302970 0.000000 41 H 4.192333 4.776083 4.296114 4.955309 2.475529 42 H 2.492063 7.491963 8.824270 10.689299 8.995034 43 H 3.226162 6.971163 8.516628 10.593758 9.603808 41 42 43 41 H 0.000000 42 H 6.655244 0.000000 43 H 7.230302 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257196 0.0643492 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7261941042 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6920504159 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000002 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1797 1306. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2427 1999. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.97D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001361 -0.000000177 -0.000000070 2 9 -0.000000265 -0.000001734 -0.000000040 3 9 -0.000001119 0.000001120 0.000000230 4 8 0.000000975 0.000000593 -0.000000115 5 1 0.000001327 0.000000775 -0.000000049 6 7 0.000000117 0.000002091 -0.000000044 7 7 0.000000951 0.000001285 0.000000129 8 7 0.000000477 0.000001654 -0.000000064 9 7 0.000000145 -0.000000081 0.000000066 10 7 -0.000001151 -0.000001880 0.000000112 11 6 0.000000913 0.000001821 0.000000036 12 6 -0.000000383 0.000002203 -0.000000113 13 6 0.000000296 0.000001692 -0.000000102 14 6 0.000000758 0.000001142 0.000000098 15 6 -0.000000504 0.000000160 -0.000000336 16 6 0.000000190 -0.000000596 0.000000046 17 6 -0.000000420 -0.000000839 0.000000122 18 6 -0.000001531 -0.000001199 0.000000095 19 6 -0.000001278 0.000000252 0.000000193 20 6 -0.000001042 0.000000017 0.000000055 21 6 -0.000000087 0.000000498 0.000000127 22 6 0.000000471 0.000000048 -0.000000108 23 6 0.000001012 -0.000000839 -0.000000086 24 6 0.000000577 -0.000000601 -0.000000077 25 6 0.000000114 -0.000000930 -0.000000021 26 6 0.000000531 -0.000001321 0.000000043 27 6 0.000000213 -0.000001634 -0.000000064 28 6 -0.000000516 -0.000001322 0.000000035 29 6 -0.000000922 -0.000001021 0.000000025 30 6 -0.000000641 -0.000000601 0.000000091 31 6 -0.000000813 -0.000001836 -0.000000140 32 1 0.000001173 0.000001453 0.000000005 33 1 -0.000000685 0.000002381 0.000000087 34 1 0.000000679 -0.000000584 -0.000000043 35 1 -0.000001664 -0.000001400 -0.000000004 36 1 -0.000000470 0.000000932 -0.000000019 37 1 0.000001653 -0.000001041 -0.000000165 38 1 0.000001174 -0.000001226 -0.000000118 39 1 0.000000608 -0.000001767 -0.000000126 40 1 -0.000001564 -0.000001022 0.000000096 41 1 -0.000000999 -0.000000525 0.000000125 42 1 -0.000000262 0.000001929 0.000000055 43 1 0.000000604 0.000002128 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002381 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 0.000000304 RMS 0.000000092 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 81 DE= 3.91D-11 DEPred=-4.81D-11 R=-8.14D-01 Trust test=-8.14D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00137 0.00164 0.00316 0.01014 0.01084 Eigenvalues --- 0.01246 0.01438 0.01505 0.01597 0.01803 Eigenvalues --- 0.01887 0.01895 0.01996 0.02044 0.02098 Eigenvalues --- 0.02103 0.02152 0.02157 0.02178 0.02189 Eigenvalues --- 0.02203 0.02212 0.02228 0.02275 0.02379 Eigenvalues --- 0.02474 0.02515 0.02541 0.02573 0.02724 Eigenvalues --- 0.02869 0.03316 0.05005 0.05324 0.05383 Eigenvalues --- 0.05673 0.06126 0.06531 0.06998 0.07270 Eigenvalues --- 0.07937 0.08346 0.09125 0.10234 0.12296 Eigenvalues --- 0.13045 0.15169 0.15813 0.15947 0.15970 Eigenvalues --- 0.16001 0.16002 0.16009 0.16023 0.16160 Eigenvalues --- 0.16652 0.17713 0.18605 0.20190 0.20958 Eigenvalues --- 0.22022 0.22564 0.22836 0.22977 0.23899 Eigenvalues --- 0.23906 0.24376 0.24631 0.24830 0.24985 Eigenvalues --- 0.25018 0.25458 0.25814 0.26021 0.28038 Eigenvalues --- 0.29184 0.30108 0.30617 0.30916 0.32402 Eigenvalues --- 0.32677 0.33336 0.34393 0.34908 0.35046 Eigenvalues --- 0.35138 0.35187 0.35283 0.35374 0.35405 Eigenvalues --- 0.35447 0.35467 0.35602 0.35730 0.35819 Eigenvalues --- 0.35986 0.36070 0.36516 0.40438 0.41766 Eigenvalues --- 0.42398 0.42559 0.44284 0.45820 0.46646 Eigenvalues --- 0.46699 0.47919 0.48439 0.49028 0.50186 Eigenvalues --- 0.50755 0.51362 0.52133 0.52790 0.53457 Eigenvalues --- 0.55897 0.56747 0.57511 0.58220 0.62804 Eigenvalues --- 0.64429 0.68129 1.28392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.61178880D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44569 0.55431 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 0.00000 -0.00000 0.00000 2.53807 R4 2.55200 0.00000 0.00000 -0.00000 0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 0.00000 -0.00000 0.00000 -0.00000 2.59916 R7 2.56054 -0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 -0.00000 0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 -0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 0.00000 -0.00000 0.00000 2.86827 R19 2.05248 0.00000 -0.00000 0.00000 -0.00000 2.05248 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97854 -0.00000 0.00000 -0.00000 0.00000 2.97854 R22 2.77334 0.00000 -0.00000 0.00000 -0.00000 2.77334 R23 2.79125 -0.00000 -0.00000 0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99717 R26 2.54527 0.00000 0.00000 -0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 0.00000 -0.00000 2.04832 R43 2.64400 0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 -0.00000 0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 0.00000 -0.00000 2.09533 A7 2.27728 0.00000 0.00000 -0.00000 0.00000 2.27729 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 -0.00000 0.00000 -0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92440 -0.00000 -0.00000 0.00000 -0.00000 1.92440 A16 1.89002 0.00000 0.00000 -0.00000 0.00000 1.89002 A17 1.90531 0.00000 -0.00000 0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 0.00000 1.96232 A19 1.87555 0.00000 -0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 0.00000 1.90564 A21 1.97542 0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 0.00000 -0.00000 2.11434 A25 2.11269 -0.00000 0.00000 -0.00000 0.00000 2.11269 A26 2.02454 0.00000 -0.00000 0.00000 0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 0.00000 -0.00000 2.16552 A28 1.95271 0.00000 0.00000 -0.00000 0.00000 1.95272 A29 2.07615 0.00000 0.00000 -0.00000 0.00000 2.07615 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09810 -0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 -0.00000 0.00000 2.08312 A33 2.10185 0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 -0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 0.00000 -0.00000 2.06090 A39 2.16626 0.00000 -0.00000 0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 -0.00001 0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 -0.00000 0.00000 -0.00000 2.05895 A42 2.11175 0.00000 -0.00000 0.00000 -0.00000 2.11175 A43 2.10809 0.00000 0.00000 -0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 -0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 0.00000 -0.00000 2.02696 A46 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A47 1.92664 -0.00000 -0.00000 0.00000 -0.00000 1.92664 A48 1.94661 -0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24897 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 -0.00000 0.00000 0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 -0.00000 0.00000 2.20792 A58 2.11825 -0.00000 0.00000 -0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 0.00000 -0.00000 2.08788 A60 2.07706 0.00000 -0.00000 0.00000 -0.00000 2.07706 A61 2.10750 -0.00000 -0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 0.00000 -0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 -0.00000 0.00000 -0.00000 3.14145 D1 0.00666 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13244 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84935 0.00000 0.00001 -0.00000 0.00001 -0.84934 D6 1.68032 -0.00000 0.00001 -0.00000 0.00001 1.68032 D7 2.90250 0.00000 0.00001 -0.00000 0.00001 2.90251 D8 -0.00796 0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 -0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11802 -0.00000 -0.00001 0.00000 -0.00001 3.11802 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 0.00000 0.00000 3.13527 D18 -3.11982 0.00000 0.00001 -0.00000 0.00001 -3.11981 D19 0.01965 0.00000 0.00001 -0.00000 0.00001 0.01966 D20 -0.84164 -0.00000 -0.00002 0.00000 -0.00002 -0.84166 D21 -2.99530 -0.00000 -0.00002 0.00000 -0.00002 -2.99532 D22 1.21494 -0.00000 -0.00002 0.00000 -0.00002 1.21493 D23 2.27165 -0.00000 -0.00003 0.00000 -0.00003 2.27162 D24 0.11799 -0.00000 -0.00003 0.00000 -0.00003 0.11797 D25 -1.95495 -0.00000 -0.00003 0.00000 -0.00003 -1.95498 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 -0.00000 0.00000 -3.13482 D30 1.17678 -0.00000 -0.00000 -0.00000 -0.00000 1.17677 D31 -1.31006 0.00000 0.00000 -0.00000 0.00000 -1.31006 D32 -2.61582 0.00000 0.00000 -0.00000 0.00000 -2.61582 D33 -2.99542 -0.00000 0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 -0.00000 0.00000 0.80093 D35 -0.50483 -0.00000 0.00000 -0.00000 0.00000 -0.50483 D36 -0.89807 -0.00000 0.00000 -0.00000 -0.00000 -0.89807 D37 2.89828 -0.00000 0.00001 -0.00000 0.00000 2.89828 D38 1.59253 -0.00000 0.00000 -0.00000 0.00000 1.59253 D39 -0.03306 0.00000 -0.00000 0.00000 -0.00000 -0.03306 D40 -2.58383 -0.00000 -0.00000 -0.00000 -0.00001 -2.58384 D41 2.44363 0.00000 -0.00001 0.00000 -0.00001 2.44363 D42 -0.10714 -0.00000 -0.00001 -0.00000 -0.00001 -0.10715 D43 0.08073 -0.00000 0.00000 0.00000 0.00000 0.08073 D44 2.67714 -0.00000 0.00000 -0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 -0.00000 0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 -0.00000 0.00000 0.00000 0.19780 D47 -2.87881 0.00000 0.00001 -0.00001 0.00000 -2.87880 D48 0.27920 0.00000 0.00001 -0.00001 0.00000 0.27920 D49 -0.25761 0.00000 0.00001 -0.00000 0.00000 -0.25760 D50 2.90039 -0.00000 0.00001 -0.00000 0.00000 2.90040 D51 2.30480 0.00000 0.00001 -0.00001 0.00000 2.30480 D52 -0.82038 -0.00000 0.00001 -0.00001 0.00000 -0.82038 D53 0.02714 0.00000 -0.00002 0.00001 -0.00001 0.02713 D54 3.06912 0.00000 -0.00001 0.00001 -0.00000 3.06912 D55 -2.54455 -0.00000 -0.00002 0.00001 -0.00001 -2.54456 D56 0.49743 -0.00000 -0.00001 0.00001 -0.00000 0.49742 D57 1.18262 -0.00000 -0.00002 0.00001 -0.00001 1.18261 D58 -2.05858 -0.00000 -0.00001 0.00001 -0.00000 -2.05859 D59 -0.23421 -0.00000 -0.00001 0.00000 -0.00000 -0.23421 D60 -2.57214 -0.00000 -0.00000 0.00000 -0.00000 -2.57214 D61 2.28111 -0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05682 0.00000 0.00000 -0.00000 -0.00000 -0.05682 D63 3.12940 -0.00000 -0.00000 0.00000 -0.00000 3.12940 D64 -0.20668 0.00000 -0.00000 0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 0.00000 -0.00000 -2.84724 D68 0.46482 -0.00000 -0.00001 0.00000 -0.00001 0.46482 D69 0.48525 -0.00000 -0.00000 0.00000 -0.00000 0.48524 D70 -2.48587 -0.00000 -0.00001 0.00000 -0.00001 -2.48588 D71 -0.25182 0.00000 0.00000 -0.00000 0.00000 -0.25182 D72 2.70797 0.00000 0.00001 -0.00000 0.00001 2.70798 D73 2.79023 0.00000 0.00001 -0.00000 0.00001 2.79024 D74 -0.24872 -0.00000 0.00000 -0.00000 0.00000 -0.24872 D75 -0.05472 -0.00000 -0.00001 -0.00001 -0.00002 -0.05474 D76 3.07020 -0.00000 -0.00001 -0.00001 -0.00002 3.07018 D77 1.28108 -0.00000 -0.00001 -0.00001 -0.00002 1.28106 D78 -1.87718 -0.00000 -0.00001 -0.00001 -0.00002 -1.87720 D79 -2.67216 -0.00000 -0.00001 -0.00001 -0.00002 -2.67218 D80 0.45276 -0.00000 -0.00001 -0.00001 -0.00002 0.45274 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12191 0.00000 -0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95250 -0.00000 -0.00001 -0.00000 -0.00002 -2.95251 D86 0.18967 -0.00000 -0.00001 -0.00000 -0.00002 0.18965 D87 0.19964 -0.00000 -0.00001 -0.00000 -0.00001 0.19962 D88 -2.94138 -0.00000 -0.00001 -0.00000 -0.00001 -2.94140 D89 -3.13207 0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02180 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 -0.00000 0.00000 0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 -0.00000 0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D102 -3.13976 0.00000 -0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D105 0.00335 0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 -0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 -0.00000 0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.950851D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721850 5.243744 7.310637 2 9 0 -1.084177 8.017495 3.886666 3 9 0 3.938001 9.708402 4.055853 4 8 0 3.114088 5.633787 4.849449 5 1 0 3.284116 5.418554 3.910703 6 7 0 5.213025 7.482196 0.928322 7 7 0 4.354730 6.046536 2.436312 8 7 0 4.959637 7.083853 3.063269 9 7 0 2.065442 7.505611 8.473203 10 7 0 -0.534436 9.408738 15.376965 11 6 0 4.530753 6.334519 1.159209 12 6 0 5.460304 7.926962 2.149603 13 6 0 4.959980 7.156826 4.514377 14 6 0 3.561069 6.918531 5.052942 15 6 0 2.448759 8.030809 4.953235 16 6 0 1.090572 7.559652 4.614040 17 6 0 0.150195 8.435730 4.211153 18 6 0 0.392214 9.854538 4.357353 19 6 0 1.681724 10.263496 4.334152 20 6 0 2.691179 9.395238 4.469498 21 6 0 3.116227 7.540163 6.305738 22 6 0 2.335006 6.873582 7.367700 23 6 0 1.062633 5.467363 8.877214 24 6 0 1.343736 6.721194 9.345027 25 6 0 0.941889 7.282061 10.649756 26 6 0 0.408234 6.470592 11.658902 27 6 0 0.024768 7.012432 12.875023 28 6 0 0.177358 8.385450 13.100741 29 6 0 0.716026 9.205964 12.103642 30 6 0 1.093892 8.652890 10.890214 31 6 0 -0.216220 8.951385 14.359614 32 1 0 4.154035 5.693301 0.375734 33 1 0 5.983951 8.833263 2.413891 34 1 0 0.855408 6.507588 4.707239 35 1 0 -0.445337 10.491068 4.637838 36 1 0 3.761070 8.313011 6.711186 37 1 0 0.503700 4.675692 9.354136 38 1 0 0.298435 5.402891 11.505249 39 1 0 -0.386140 6.376944 13.651043 40 1 0 0.834846 10.268839 12.280678 41 1 0 1.511434 9.282089 10.113469 42 1 0 5.357494 8.124330 4.806921 43 1 0 5.603527 6.368686 4.913105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224084 0.000000 3 F 5.952992 5.301893 0.000000 4 O 2.854454 4.922849 4.232153 0.000000 5 H 3.745769 5.083016 4.341823 0.977998 0.000000 6 N 7.611368 6.978044 4.045137 4.816367 4.107786 7 N 5.597819 5.964052 4.025648 2.744592 1.927279 8 N 5.648841 6.170685 2.986171 2.949438 2.509728 9 N 2.566254 5.587347 5.279370 4.211292 5.163079 10 N 9.354338 11.587266 12.176208 11.763952 12.727060 11 C 6.849802 6.465205 4.486089 4.014454 3.156551 12 C 6.914620 6.771693 3.020716 4.248830 3.758907 13 C 4.686624 6.137313 2.786615 2.416452 2.488882 14 C 3.359289 4.913882 2.986577 1.375416 1.905609 15 C 3.722025 3.690445 2.416082 2.489809 2.934036 16 C 3.610204 2.338424 3.610616 2.803389 3.144935 17 C 4.718652 1.343088 3.998911 4.128313 4.360628 18 C 5.634647 2.403332 3.561582 5.046336 5.314184 19 C 5.836008 3.590958 2.340164 4.873542 5.120589 20 C 5.123141 4.060934 1.350458 3.804173 4.059291 21 C 2.868388 4.870642 3.230875 2.398969 3.203998 22 C 1.742294 5.011681 4.644795 2.913013 3.868946 23 C 1.714274 6.001462 7.035600 4.523169 5.440919 24 C 2.542552 6.113007 6.605224 4.952456 5.915558 25 C 3.989083 7.098253 7.638283 6.409275 7.373840 26 C 4.705119 8.063985 8.986045 7.374993 8.331390 27 C 6.080357 9.112106 10.017954 8.709443 9.670721 28 C 6.766172 9.307311 9.884464 9.180406 10.144517 29 C 6.299505 8.495404 8.683345 8.434125 9.384232 30 C 4.982969 7.361889 7.477403 7.048902 7.998224 31 C 8.196999 10.550267 11.135444 10.608517 11.572078 32 H 7.362778 6.720669 5.450778 4.593382 3.650787 33 H 7.418105 7.265878 2.765469 4.940112 4.603237 34 H 3.020877 2.591361 4.491313 2.425982 2.778324 35 H 6.274947 2.662882 4.490537 6.025568 6.337818 36 H 3.733385 5.616196 3.004864 3.326093 4.055622 37 H 2.445907 6.601684 8.074304 5.293796 6.157396 38 H 4.432404 8.172550 9.342235 7.230552 8.160372 39 H 6.777058 9.925811 11.039224 9.501154 10.452919 40 H 7.123178 8.900036 8.808598 9.049962 9.979011 41 H 4.920200 6.863634 6.539470 6.602159 7.519548 42 H 5.271080 6.507950 2.255736 3.352237 3.524674 43 H 4.699050 6.964017 3.829172 2.596428 2.699487 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175149 6.619199 6.149930 0.000000 10 N 15.668700 14.236181 13.682728 7.618607 0.000000 11 C 1.354978 1.320950 2.090666 7.806646 15.402972 12 C 1.323061 2.200113 1.340256 7.189614 14.597797 13 C 3.609666 2.432576 1.452942 4.916534 12.379642 14 C 4.478747 2.870023 2.437648 3.778855 11.382431 15 C 4.913458 3.728936 3.282256 3.579517 10.929423 16 C 5.530383 4.205562 4.195347 3.980758 11.040848 17 C 6.108884 5.151352 5.126007 4.764280 11.229017 18 C 6.373891 5.821754 5.496609 5.025672 11.067487 19 C 5.639628 5.341303 4.740252 4.988478 11.295384 20 C 4.749670 4.256178 3.530706 4.471230 11.374428 21 C 5.772047 4.328657 3.757657 2.408993 9.955203 22 C 7.079477 5.392762 5.045892 1.301639 8.877445 23 C 9.190767 7.256622 7.183428 2.307229 7.767356 24 C 9.294700 7.566478 7.257186 1.377042 6.865471 25 C 10.620213 8.979680 8.586988 2.459619 5.389694 26 C 11.800623 10.040459 9.745576 3.737148 4.831700 27 C 13.033126 11.342320 10.983104 4.876843 3.509231 28 C 13.203848 11.689782 11.194427 5.074750 2.595180 29 C 12.168902 10.801826 10.209797 4.229919 3.509902 30 C 10.843297 9.428394 8.869439 2.846419 4.832565 31 C 14.561416 13.095681 12.565213 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556617 16.150020 33 H 2.150959 3.228113 2.128696 7.337073 14.521082 34 H 5.849693 4.197015 4.458634 4.079548 11.144119 35 H 7.404788 6.902262 6.580435 5.470556 10.793897 36 H 6.019962 4.874822 4.031711 2.575219 9.733843 37 H 10.052291 8.035294 8.076486 3.350152 7.730065 38 H 11.846860 9.955573 9.788742 4.091093 5.632998 39 H 13.944170 12.180116 11.881836 5.839021 3.491786 40 H 12.482380 11.275148 10.588610 4.862783 3.493093 41 H 10.065203 8.802947 8.150317 2.480578 5.648541 42 H 3.934049 3.307953 2.069108 4.966090 12.169239 43 H 4.155826 2.792451 2.085175 5.146353 12.506353 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536846 0.000000 14 C 4.054937 3.612950 1.517824 0.000000 15 C 4.648304 4.115889 2.694935 1.576178 0.000000 16 C 5.027092 5.030201 3.891596 2.589793 1.477062 17 C 5.737486 5.718925 4.986139 3.826822 2.449091 18 C 6.304457 5.854507 5.307240 4.375572 2.812551 19 C 5.799491 4.950689 4.520049 3.903510 2.440594 20 C 4.869296 3.899462 3.187469 2.689088 1.467800 21 C 5.471858 4.787251 2.599105 1.467586 1.586037 22 C 6.607364 6.172976 3.887437 2.619800 2.679880 23 C 8.505729 8.405349 6.089167 4.793029 4.887762 24 C 8.792850 8.377001 6.049973 4.835028 4.714234 25 C 10.190596 9.648034 7.335094 6.190038 5.939834 26 C 11.280834 10.866057 8.499032 7.333465 7.180807 27 C 12.570751 12.058859 9.709664 8.584823 8.346709 28 C 12.874726 12.167464 9.904981 8.852594 8.465630 29 C 11.940602 11.100763 8.933480 7.939710 7.450616 30 C 10.577302 9.797490 7.605008 6.570290 6.121305 31 C 14.269984 13.503953 11.266862 10.247660 9.819854 32 H 1.080236 3.137226 4.463162 4.871250 5.415295 33 H 3.151148 1.079554 2.875934 4.062161 4.426035 34 H 5.111422 5.455383 4.160075 2.758439 2.217991 35 H 7.357937 6.902359 6.352154 5.383922 3.811580 36 H 5.944013 4.883080 2.756831 2.175856 2.211829 37 H 9.280393 9.329737 7.031197 5.733943 5.865833 38 H 11.216995 10.979251 8.583623 7.387435 7.379616 39 H 13.424737 12.994868 10.614513 9.476345 9.296440 40 H 12.362268 11.380595 9.328279 8.420036 7.829745 41 H 9.898647 8.991835 6.910791 5.949482 5.391873 42 H 4.146411 2.666620 1.086123 2.177527 2.913914 43 H 3.904324 3.175796 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781829 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338353 0.000000 21 C 2.639223 3.739876 4.070969 3.655338 2.644570 22 C 3.098702 4.144575 4.660765 4.595727 3.858133 23 C 4.749011 5.604987 6.334502 6.635178 6.124405 24 C 4.811376 5.542638 5.966585 6.145812 5.721617 25 C 6.043925 6.588880 6.820126 7.023045 6.761740 26 C 7.161125 7.706965 8.047606 8.346248 8.090298 27 C 8.347409 8.780898 8.986840 9.287702 9.134571 28 C 8.575547 8.889772 8.868553 9.090834 9.046399 29 C 7.677550 7.950146 7.780135 7.900375 7.887790 30 C 6.370679 6.748895 6.679415 6.776544 6.657928 31 C 9.930802 10.168157 10.061367 10.287551 10.318158 32 H 5.552595 6.185636 6.878989 6.532081 5.709920 33 H 5.514336 6.117263 6.007294 4.923630 3.922204 34 H 1.082048 2.112146 3.396917 3.863786 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478093 4.393591 4.389308 3.711921 2.709437 37 H 5.579440 6.380684 7.197272 7.603390 7.135746 38 H 7.264149 7.900881 8.421305 8.772890 8.435986 39 H 9.232925 9.676662 9.953501 10.304650 10.143016 40 H 8.135258 8.303389 7.946486 7.991527 8.076118 41 H 5.778203 6.116096 5.891793 5.864525 5.767062 42 H 4.308444 5.250513 5.277286 4.279115 2.972927 43 H 4.677029 5.874031 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093731 4.721150 3.028612 2.508382 1.400587 27 C 7.279501 5.973868 4.409862 3.779599 2.421906 28 C 7.451411 6.309434 5.209331 4.270313 2.794514 29 C 6.492423 5.521798 4.950466 3.765376 2.422025 30 C 5.132779 4.136957 3.768386 2.486257 1.400036 31 C 8.829590 7.727411 6.620467 5.705549 4.229765 32 H 6.297054 7.320486 9.048921 9.455293 10.881064 33 H 5.004241 6.457196 8.793361 8.604248 9.780495 34 H 2.955116 3.066140 4.302755 4.668315 5.993395 35 H 4.916754 5.316828 6.744175 6.290497 6.954515 36 H 1.085129 2.129935 4.480062 3.913375 4.952067 37 H 4.931858 3.482863 1.080094 2.211294 2.943433 38 H 6.288306 4.840441 2.737649 2.738090 2.162679 39 H 8.220289 6.865252 5.071068 4.653252 3.404501 40 H 6.953436 6.157565 5.889790 4.632796 3.404733 41 H 4.484248 3.744119 4.035082 2.678957 2.147580 42 H 2.758801 4.154202 6.486339 6.218799 7.371954 43 H 3.081955 4.118638 6.094773 6.157273 7.448105 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914070 13.229633 13.601008 12.716231 11.343630 33 H 11.051744 12.176313 12.170696 11.035453 9.787404 34 H 6.966128 8.225420 8.627687 7.874480 6.548922 35 H 8.135609 8.953945 8.743118 7.664104 6.696292 36 H 6.254271 7.324230 7.326299 6.256856 4.969269 37 H 2.922794 4.252808 5.282599 5.303605 4.304180 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612762 9.734915 9.782099 8.715234 7.447425 43 H 8.515117 9.743157 10.027364 9.145580 7.828169 31 32 33 34 35 31 C 0.000000 32 H 15.008768 0.000000 33 H 13.459434 4.166778 0.000000 34 H 10.014433 5.505083 6.080310 0.000000 35 H 9.845610 7.895462 7.002143 4.191046 0.000000 36 H 8.644351 6.866968 4.866067 3.964622 5.170741 37 H 6.622284 9.745367 9.771671 5.007314 7.547366 38 H 4.583020 11.782024 11.258123 6.909668 8.579281 39 H 2.675573 14.046864 13.148580 9.030511 9.907946 40 H 2.676266 13.178780 11.221749 8.456027 7.752500 41 H 4.596075 10.709165 8.915624 6.111918 5.939117 42 H 11.090728 5.195540 2.573252 4.784619 6.269202 43 H 11.391941 4.810915 3.530571 4.754609 7.325200 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591030 2.279965 0.000000 39 H 8.313202 4.706324 2.453947 0.000000 40 H 6.588421 6.321202 4.956458 4.302970 0.000000 41 H 4.192314 4.776087 4.296114 4.955309 2.475529 42 H 2.492067 7.491969 8.824280 10.689303 8.995016 43 H 3.226165 6.971171 8.516638 10.593759 9.603782 41 42 43 41 H 0.000000 42 H 6.655226 0.000000 43 H 7.230278 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257192 0.0643491 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7260461660 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6919024808 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3446 1163. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 3295 2691. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001386 -0.000000280 -0.000000065 2 9 -0.000000117 -0.000001705 0.000000024 3 9 -0.000001204 0.000001089 0.000000100 4 8 0.000001096 0.000000594 -0.000000084 5 1 0.000001275 0.000000802 -0.000000062 6 7 0.000000201 0.000001979 0.000000157 7 7 0.000000729 0.000001448 -0.000000067 8 7 0.000000405 0.000001842 -0.000000040 9 7 -0.000000022 -0.000000061 0.000000056 10 7 -0.000001205 -0.000001866 0.000000183 11 6 0.000000799 0.000001661 -0.000000078 12 6 -0.000000097 0.000002139 -0.000000047 13 6 0.000000242 0.000001681 0.000000092 14 6 0.000000497 0.000000968 -0.000000048 15 6 -0.000000025 0.000000240 0.000000135 16 6 -0.000000006 -0.000000589 -0.000000052 17 6 -0.000000711 -0.000001016 -0.000000078 18 6 -0.000001031 -0.000000714 0.000000088 19 6 -0.000001513 -0.000000555 0.000000170 20 6 -0.000001194 0.000000772 -0.000000031 21 6 -0.000000000 0.000000572 -0.000000002 22 6 0.000000444 0.000000040 -0.000000121 23 6 0.000001201 -0.000000702 -0.000000072 24 6 0.000000450 -0.000000666 -0.000000051 25 6 0.000000160 -0.000000874 -0.000000062 26 6 0.000000605 -0.000001245 -0.000000003 27 6 0.000000307 -0.000001335 0.000000019 28 6 -0.000000591 -0.000001343 0.000000185 29 6 -0.000001100 -0.000001155 0.000000166 30 6 -0.000000684 -0.000000731 0.000000066 31 6 -0.000000696 -0.000001927 -0.000000444 32 1 0.000001136 0.000001449 -0.000000050 33 1 -0.000000640 0.000002346 0.000000093 34 1 0.000000634 -0.000000734 -0.000000057 35 1 -0.000001682 -0.000001415 0.000000150 36 1 -0.000000424 0.000000932 0.000000034 37 1 0.000001672 -0.000001055 -0.000000152 38 1 0.000001258 -0.000001299 -0.000000107 39 1 0.000000678 -0.000001777 -0.000000108 40 1 -0.000001645 -0.000001018 0.000000060 41 1 -0.000001043 -0.000000510 0.000000055 42 1 -0.000000273 0.000001945 0.000000052 43 1 0.000000723 0.000002071 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002346 RMS 0.000000904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000090 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 82 DE= -1.77D-11 DEPred=-4.95D-11 R= 3.58D-01 Trust test= 3.58D-01 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00161 0.00237 0.00458 0.00924 0.01073 Eigenvalues --- 0.01195 0.01365 0.01518 0.01604 0.01804 Eigenvalues --- 0.01887 0.01894 0.01985 0.02031 0.02097 Eigenvalues --- 0.02101 0.02123 0.02152 0.02159 0.02188 Eigenvalues --- 0.02204 0.02213 0.02229 0.02275 0.02365 Eigenvalues --- 0.02477 0.02520 0.02556 0.02584 0.02707 Eigenvalues --- 0.02880 0.03320 0.04532 0.05310 0.05395 Eigenvalues --- 0.05673 0.06117 0.06522 0.06998 0.07192 Eigenvalues --- 0.07468 0.08345 0.09032 0.10166 0.12249 Eigenvalues --- 0.13105 0.14855 0.15822 0.15909 0.15961 Eigenvalues --- 0.16000 0.16002 0.16009 0.16020 0.16157 Eigenvalues --- 0.16579 0.17616 0.18626 0.20216 0.20960 Eigenvalues --- 0.22030 0.22287 0.22855 0.22998 0.23891 Eigenvalues --- 0.23922 0.24356 0.24488 0.24751 0.24981 Eigenvalues --- 0.25013 0.25459 0.25897 0.26019 0.27849 Eigenvalues --- 0.28979 0.29906 0.30527 0.30867 0.32370 Eigenvalues --- 0.32887 0.33319 0.34241 0.34870 0.35030 Eigenvalues --- 0.35077 0.35164 0.35281 0.35376 0.35414 Eigenvalues --- 0.35465 0.35472 0.35624 0.35741 0.35820 Eigenvalues --- 0.35990 0.36056 0.36661 0.40395 0.41483 Eigenvalues --- 0.42310 0.42560 0.44258 0.45808 0.46363 Eigenvalues --- 0.46660 0.47886 0.48498 0.48663 0.50128 Eigenvalues --- 0.50447 0.51166 0.52154 0.52596 0.53472 Eigenvalues --- 0.55507 0.56745 0.57550 0.58117 0.62762 Eigenvalues --- 0.64434 0.68174 1.28443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.67161591D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53146 0.46854 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 -0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 -0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 -0.00000 0.00000 0.00000 2.55987 R10 2.49623 0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 -0.00000 0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 0.00000 -0.00000 2.86827 R19 2.05248 0.00000 0.00000 -0.00000 0.00000 2.05248 R20 2.06517 0.00000 0.00000 -0.00000 0.00000 2.06517 R21 2.97854 0.00000 -0.00000 0.00000 0.00000 2.97855 R22 2.77334 0.00000 0.00000 -0.00000 -0.00000 2.77334 R23 2.79124 0.00000 0.00000 -0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 -0.00000 -0.00000 0.00000 -0.00000 2.99717 R26 2.54527 0.00000 -0.00000 0.00000 0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 0.00000 -0.00000 2.55681 R30 2.05740 0.00000 -0.00000 0.00000 0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 -0.00000 0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 0.00000 -0.00000 0.00000 -0.00000 2.64673 R38 2.64568 0.00000 -0.00000 0.00000 -0.00000 2.64568 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 -0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 0.00000 -0.00000 0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 0.00000 -0.00000 0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 -0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 -0.00000 0.00000 1.79365 A5 1.91029 0.00000 -0.00000 0.00000 -0.00000 1.91029 A6 2.09533 0.00000 0.00000 -0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 0.00000 -0.00000 2.27728 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 0.00000 -0.00000 0.00000 -0.00000 2.00039 A10 2.15890 0.00000 0.00000 -0.00000 0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 -0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92440 0.00000 0.00000 -0.00000 0.00000 1.92440 A16 1.89002 -0.00000 -0.00000 0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 -0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 -0.00000 0.00000 0.00000 1.97542 A22 2.00475 -0.00000 0.00000 -0.00000 0.00000 2.00475 A23 2.00804 -0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11434 0.00000 0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 0.00000 -0.00000 0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 -0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 0.00000 0.00000 1.95272 A29 2.07615 -0.00000 -0.00000 -0.00000 -0.00000 2.07615 A30 2.09336 0.00000 0.00000 -0.00000 0.00000 2.09336 A31 2.09809 -0.00000 0.00000 -0.00000 0.00000 2.09810 A32 2.08312 0.00000 -0.00000 0.00000 -0.00000 2.08312 A33 2.10185 0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 -0.00000 0.00000 2.10759 A35 2.07551 0.00000 0.00000 -0.00000 0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 0.00000 0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 0.00000 0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 0.00000 0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 0.00000 0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12945 0.00000 -0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 0.00000 -0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94661 A49 1.99233 -0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24897 A55 1.99704 0.00000 -0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07706 -0.00000 0.00000 0.00000 0.00000 2.07706 A61 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 -0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 -0.00000 0.00000 0.00000 2.09703 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 -0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 0.00000 -0.00000 0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 -0.00000 0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 -0.00000 0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84934 -0.00000 -0.00000 0.00000 -0.00000 -0.84934 D6 1.68032 0.00000 -0.00000 0.00000 -0.00000 1.68032 D7 2.90251 -0.00000 -0.00000 0.00000 -0.00000 2.90251 D8 -0.00796 -0.00000 0.00000 -0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 -0.00000 0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 -0.00000 0.00000 -3.13234 D12 -0.00074 0.00000 -0.00000 0.00000 -0.00000 -0.00074 D13 3.11802 -0.00000 0.00000 -0.00000 0.00000 3.11802 D14 0.00550 0.00000 0.00000 -0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 -0.00000 0.00000 -0.00421 D17 3.13527 0.00000 -0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 -0.00000 -0.00000 0.00000 -0.00000 -3.11981 D19 0.01966 0.00000 -0.00000 0.00000 -0.00000 0.01966 D20 -0.84166 0.00000 0.00001 -0.00000 0.00001 -0.84165 D21 -2.99532 0.00000 0.00001 -0.00000 0.00001 -2.99531 D22 1.21493 0.00000 0.00001 -0.00000 0.00001 1.21493 D23 2.27162 0.00000 0.00001 -0.00000 0.00001 2.27163 D24 0.11797 0.00000 0.00001 -0.00000 0.00001 0.11797 D25 -1.95498 0.00000 0.00001 -0.00000 0.00001 -1.95497 D26 -0.00365 0.00000 0.00000 -0.00000 0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 -0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 -0.00000 0.00000 0.00000 -3.13482 D30 1.17677 0.00000 0.00000 -0.00000 0.00000 1.17677 D31 -1.31006 0.00000 -0.00000 0.00000 -0.00000 -1.31006 D32 -2.61582 -0.00000 -0.00000 0.00000 0.00000 -2.61582 D33 -2.99542 0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 0.00000 -0.00000 0.00000 -0.00000 0.80093 D35 -0.50483 0.00000 -0.00000 0.00000 0.00000 -0.50483 D36 -0.89807 0.00000 0.00000 -0.00000 0.00000 -0.89807 D37 2.89828 0.00000 -0.00000 0.00000 -0.00000 2.89828 D38 1.59253 0.00000 -0.00000 0.00000 0.00000 1.59253 D39 -0.03306 -0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 -0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44363 -0.00000 0.00000 -0.00000 0.00000 2.44363 D42 -0.10715 -0.00000 0.00000 -0.00000 0.00000 -0.10715 D43 0.08073 0.00000 -0.00000 -0.00000 -0.00000 0.08073 D44 2.67714 0.00000 -0.00000 0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 -0.00000 -0.00000 -2.39861 D46 0.19780 0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 -0.00000 -0.00000 0.00000 0.00000 -2.87880 D48 0.27920 -0.00000 -0.00000 0.00000 0.00000 0.27920 D49 -0.25760 -0.00000 -0.00000 0.00000 0.00000 -0.25760 D50 2.90040 0.00000 -0.00000 0.00000 0.00000 2.90040 D51 2.30480 -0.00000 -0.00000 0.00000 0.00000 2.30480 D52 -0.82038 -0.00000 -0.00000 0.00000 0.00000 -0.82038 D53 0.02713 -0.00000 0.00000 -0.00001 -0.00000 0.02713 D54 3.06912 0.00000 0.00000 -0.00000 -0.00000 3.06912 D55 -2.54456 0.00000 0.00000 -0.00001 -0.00000 -2.54456 D56 0.49742 0.00000 0.00000 -0.00000 -0.00000 0.49742 D57 1.18261 0.00000 0.00000 -0.00001 -0.00000 1.18261 D58 -2.05859 0.00000 0.00000 -0.00000 -0.00000 -2.05859 D59 -0.23421 0.00000 0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57214 0.00000 0.00000 0.00000 0.00000 -2.57214 D61 2.28111 0.00000 0.00000 -0.00000 0.00000 2.28111 D62 -0.05682 0.00000 0.00000 0.00000 0.00000 -0.05682 D63 3.12940 0.00000 0.00000 -0.00000 0.00000 3.12940 D64 -0.20668 0.00000 0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 -0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 0.00000 0.00000 -0.00000 -0.00000 -2.84724 D68 0.46482 0.00000 0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 0.00000 0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 0.00000 0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 0.00000 0.00000 2.70798 D73 2.79024 -0.00000 -0.00000 0.00000 0.00000 2.79024 D74 -0.24872 -0.00000 -0.00000 0.00000 0.00000 -0.24871 D75 -0.05474 0.00000 0.00001 0.00001 0.00002 -0.05473 D76 3.07018 0.00000 0.00001 0.00001 0.00001 3.07019 D77 1.28106 0.00000 0.00001 0.00001 0.00001 1.28108 D78 -1.87720 0.00000 0.00001 0.00001 0.00001 -1.87718 D79 -2.67218 0.00000 0.00001 0.00000 0.00001 -2.67217 D80 0.45274 0.00000 0.00001 0.00000 0.00001 0.45275 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D83 -3.12191 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 -0.00000 0.00000 -0.00000 0.00000 0.00956 D85 -2.95251 0.00000 0.00001 0.00001 0.00001 -2.95250 D86 0.18965 0.00000 0.00001 0.00001 0.00001 0.18966 D87 0.19962 0.00000 0.00001 0.00001 0.00001 0.19964 D88 -2.94140 0.00000 0.00001 0.00001 0.00002 -2.94138 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02180 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13405 D94 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14019 D99 3.12471 0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D102 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00438 -0.00000 -0.00000 -0.00000 -0.00000 -0.00438 D105 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.939447D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721870 5.243734 7.310644 2 9 0 -1.084176 8.017513 3.886694 3 9 0 3.938012 9.708397 4.055857 4 8 0 3.114084 5.633784 4.849444 5 1 0 3.284106 5.418555 3.910696 6 7 0 5.213019 7.482197 0.928315 7 7 0 4.354712 6.046541 2.436302 8 7 0 4.959631 7.083850 3.063261 9 7 0 2.065448 7.505607 8.473203 10 7 0 -0.534468 9.408747 15.376947 11 6 0 4.530735 6.334527 1.159200 12 6 0 5.460306 7.926956 2.149597 13 6 0 4.959981 7.156817 4.514370 14 6 0 3.561071 6.918525 5.052940 15 6 0 2.448766 8.030809 4.953242 16 6 0 1.090575 7.559659 4.614055 17 6 0 0.150199 8.435742 4.211174 18 6 0 0.392226 9.854549 4.357374 19 6 0 1.681738 10.263501 4.334167 20 6 0 2.691190 9.395238 4.469506 21 6 0 3.116239 7.540156 6.305740 22 6 0 2.335018 6.873575 7.367703 23 6 0 1.062650 5.467355 8.877220 24 6 0 1.343745 6.721190 9.345028 25 6 0 0.941891 7.282059 10.649753 26 6 0 0.408253 6.470589 11.658907 27 6 0 0.024778 7.012432 12.875025 28 6 0 0.177342 8.385454 13.100731 29 6 0 0.715993 9.205970 12.103625 30 6 0 1.093868 8.652894 10.890201 31 6 0 -0.216245 8.951392 14.359599 32 1 0 4.154008 5.693316 0.375723 33 1 0 5.983963 8.833250 2.413887 34 1 0 0.855406 6.507596 4.707255 35 1 0 -0.445320 10.491082 4.637865 36 1 0 3.761087 8.312999 6.711187 37 1 0 0.503719 4.675684 9.354144 38 1 0 0.298475 5.402884 11.505263 39 1 0 -0.386116 6.376942 13.651051 40 1 0 0.834793 10.268849 12.280651 41 1 0 1.511398 9.282094 10.113449 42 1 0 5.357501 8.124318 4.806916 43 1 0 5.603526 6.368672 4.913092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224097 0.000000 3 F 5.952994 5.301893 0.000000 4 O 2.854453 4.922849 4.232152 0.000000 5 H 3.745770 5.083015 4.341821 0.977998 0.000000 6 N 7.611371 6.978054 4.045136 4.816369 4.107788 7 N 5.597818 5.964048 4.025641 2.744592 1.927279 8 N 5.648840 6.170687 2.986169 2.949439 2.509729 9 N 2.566254 5.587329 5.279368 4.211293 5.163079 10 N 9.354337 11.587218 12.176204 11.763953 12.727059 11 C 6.849805 6.465206 4.486083 4.014455 3.156552 12 C 6.914622 6.771702 3.020718 4.248832 3.758909 13 C 4.686620 6.137313 2.786614 2.416452 2.488882 14 C 3.359288 4.913881 2.986577 1.375416 1.905608 15 C 3.722031 3.690445 2.416082 2.489810 2.934036 16 C 3.610213 2.338424 3.610617 2.803389 3.144935 17 C 4.718663 1.343088 3.998912 4.128313 4.360627 18 C 5.634658 2.403332 3.561582 5.046335 5.314182 19 C 5.836017 3.590958 2.340164 4.873541 5.120587 20 C 5.123147 4.060934 1.350458 3.804173 4.059289 21 C 2.868388 4.870641 3.230875 2.398970 3.203998 22 C 1.742294 5.011677 4.644796 2.913014 3.868946 23 C 1.714274 6.001460 7.035601 4.523169 5.440919 24 C 2.542552 6.112992 6.605223 4.952457 5.915558 25 C 3.989083 7.098226 7.638280 6.409276 7.373839 26 C 4.705119 8.063970 8.986043 7.374994 8.331391 27 C 6.080357 9.112083 10.017952 8.709444 9.670721 28 C 6.766171 9.307271 9.884461 9.180407 10.144516 29 C 6.299505 8.495351 8.683341 8.434126 9.384231 30 C 4.982969 7.361840 7.477399 7.048903 7.998223 31 C 8.196998 10.550222 11.135439 10.608518 11.572077 32 H 7.362781 6.720668 5.450771 4.593383 3.650788 33 H 7.418106 7.265892 2.765477 4.940115 4.603240 34 H 3.020884 2.591361 4.491314 2.425982 2.778326 35 H 6.274960 2.662882 4.490537 6.025568 6.337817 36 H 3.733383 5.616196 3.004866 3.326093 4.055622 37 H 2.445907 6.601685 8.074306 5.293796 6.157396 38 H 4.432405 8.172552 9.342234 7.230553 8.160373 39 H 6.777058 9.925796 11.039222 9.501155 10.452920 40 H 7.123177 8.899970 8.808593 9.049962 9.979009 41 H 4.920199 6.863574 6.539466 6.602160 7.519546 42 H 5.271075 6.507951 2.255736 3.352236 3.524675 43 H 4.699042 6.964017 3.829172 2.596428 2.699488 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175150 6.619198 6.149931 0.000000 10 N 15.668700 14.236179 13.682731 7.618607 0.000000 11 C 1.354978 1.320950 2.090666 7.806646 15.402968 12 C 1.323061 2.200113 1.340256 7.189617 14.597801 13 C 3.609666 2.432577 1.452942 4.916538 12.379650 14 C 4.478749 2.870021 2.437648 3.778856 11.382432 15 C 4.913462 3.728933 3.282256 3.579511 10.929411 16 C 5.530390 4.205559 4.195349 3.980744 11.040821 17 C 6.108891 5.151347 5.126008 4.764265 11.228980 18 C 6.373895 5.821747 5.496608 5.025659 11.067451 19 C 5.639629 5.341295 4.740250 4.988470 11.295360 20 C 4.749671 4.256172 3.530704 4.471225 11.374415 21 C 5.772049 4.328655 3.757657 2.408994 9.955204 22 C 7.079479 5.392760 5.045892 1.301639 8.877445 23 C 9.190769 7.256621 7.183428 2.307229 7.767355 24 C 9.294702 7.566477 7.257187 1.377042 6.865471 25 C 10.620214 8.979679 8.586990 2.459619 5.389693 26 C 11.800624 10.040458 9.745577 3.737147 4.831699 27 C 13.033127 11.342320 10.983105 4.876842 3.509230 28 C 13.203849 11.689781 11.194430 5.074750 2.595180 29 C 12.168902 10.801824 10.209801 4.229920 3.509901 30 C 10.843297 9.428392 8.869443 2.846421 4.832565 31 C 14.561416 13.095679 12.565217 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556615 16.150013 33 H 2.150959 3.228113 2.128696 7.337078 14.521090 34 H 5.849703 4.197016 4.458638 4.079533 11.144090 35 H 7.404792 6.902256 6.580434 5.470543 10.793854 36 H 6.019963 4.874820 4.031710 2.575223 9.733850 37 H 10.052294 8.035293 8.076486 3.350152 7.730063 38 H 11.846861 9.955572 9.788740 4.091091 5.632997 39 H 13.944171 12.180115 11.881836 5.839020 3.491786 40 H 12.482380 11.275146 10.588616 4.862785 3.493093 41 H 10.065203 8.802944 8.150322 2.480581 5.648541 42 H 3.934048 3.307953 2.069108 4.966093 12.169249 43 H 4.155825 2.792453 2.085175 5.146359 12.506370 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536846 0.000000 14 C 4.054938 3.612953 1.517824 0.000000 15 C 4.648304 4.115894 2.694935 1.576178 0.000000 16 C 5.027094 5.030209 3.891597 2.589792 1.477063 17 C 5.737486 5.718933 4.986139 3.826822 2.449091 18 C 6.304453 5.854513 5.307240 4.375572 2.812551 19 C 5.799486 4.950693 4.520049 3.903510 2.440594 20 C 4.869292 3.899466 3.187469 2.689089 1.467800 21 C 5.471857 4.787253 2.599105 1.467586 1.586036 22 C 6.607364 6.172979 3.887437 2.619800 2.679879 23 C 8.505729 8.405351 6.089165 4.793028 4.887762 24 C 8.792850 8.377003 6.049976 4.835028 4.714230 25 C 10.190595 9.648037 7.335099 6.190039 5.939827 26 C 11.280834 10.866058 8.499032 7.333465 7.180802 27 C 12.570750 12.058861 9.709667 8.584823 8.346703 28 C 12.874723 12.167467 9.904988 8.852595 8.465619 29 C 11.940598 11.100768 8.933491 7.939712 7.450602 30 C 10.577299 9.797495 7.605018 6.570292 6.121292 31 C 14.269980 13.503957 11.266870 10.247661 9.819842 32 H 1.080236 3.137226 4.463162 4.871249 5.415293 33 H 3.151148 1.079554 2.875934 4.062165 4.426043 34 H 5.111427 5.455392 4.160076 2.758439 2.217991 35 H 7.357933 6.902365 6.352154 5.383923 3.811580 36 H 5.944012 4.883081 2.756830 2.175856 2.211829 37 H 9.280395 9.329739 7.031196 5.733942 5.865834 38 H 11.216997 10.979250 8.583619 7.387434 7.379615 39 H 13.424737 12.994869 10.614514 9.476344 9.296435 40 H 12.362263 11.380601 9.328293 8.420039 7.829729 41 H 9.898643 8.991842 6.910805 5.949485 5.391856 42 H 4.146411 2.666620 1.086123 2.177527 2.913914 43 H 3.904325 3.175794 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781829 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338353 0.000000 21 C 2.639222 3.739876 4.070969 3.655339 2.644571 22 C 3.098698 4.144572 4.660764 4.595728 3.858133 23 C 4.749010 5.604987 6.334505 6.635181 6.124407 24 C 4.811365 5.542626 5.966575 6.145807 5.721614 25 C 6.043908 6.588859 6.820108 7.023034 6.761733 26 C 7.161116 7.706954 8.047597 8.346243 8.090294 27 C 8.347395 8.780880 8.986825 9.287692 9.134565 28 C 8.575523 8.889741 8.868523 9.090815 9.046388 29 C 7.677520 7.950104 7.780095 7.900349 7.887775 30 C 6.370650 6.748857 6.679378 6.776520 6.657915 31 C 9.930777 10.168122 10.061333 10.287530 10.318145 32 H 5.552594 6.185633 6.878983 6.532073 5.709914 33 H 5.514347 6.117275 6.007305 4.923640 3.922213 34 H 1.082048 2.112146 3.396917 3.863786 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478092 4.393592 4.389309 3.711924 2.709439 37 H 5.579440 6.380686 7.197276 7.603394 7.135749 38 H 7.264149 7.900883 8.421308 8.772892 8.435986 39 H 9.232916 9.676651 9.953491 10.304644 10.143012 40 H 8.135222 8.303337 7.946435 7.991493 8.076100 41 H 5.778167 6.116047 5.891744 5.864493 5.767045 42 H 4.308444 5.250513 5.277286 4.279115 2.972928 43 H 4.677029 5.874031 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612439 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093731 4.721150 3.028613 2.508382 1.400587 27 C 7.279500 5.973867 4.409862 3.779599 2.421906 28 C 7.451412 6.309434 5.209330 4.270313 2.794514 29 C 6.492425 5.521799 4.950465 3.765376 2.422025 30 C 5.132781 4.136958 3.768385 2.486257 1.400036 31 C 8.829591 7.727411 6.620466 5.705549 4.229764 32 H 6.297053 7.320486 9.048922 9.455291 10.881061 33 H 5.004244 6.457199 8.793364 8.604252 9.780500 34 H 2.955114 3.066134 4.302750 4.668301 5.993376 35 H 4.916755 5.316828 6.744179 6.290487 6.954494 36 H 1.085129 2.129936 4.480062 3.913377 4.952071 37 H 4.931858 3.482863 1.080094 2.211294 2.943432 38 H 6.288304 4.840439 2.737651 2.738089 2.162679 39 H 8.220288 6.865251 5.071068 4.653252 3.404501 40 H 6.953439 6.157566 5.889788 4.632796 3.404733 41 H 4.484251 3.744120 4.035080 2.678957 2.147580 42 H 2.758800 4.154201 6.486337 6.218800 7.371958 43 H 3.081955 4.118639 6.094771 6.157278 7.448114 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914070 13.229631 13.601003 12.716224 11.343623 33 H 11.051747 12.176316 12.170703 11.035463 9.787413 34 H 6.966117 8.225404 8.627662 7.874449 6.548892 35 H 8.135600 8.953927 8.743082 7.664055 6.696248 36 H 6.254271 7.324232 7.326305 6.256866 4.969279 37 H 2.922795 4.252809 5.282597 5.303603 4.304178 38 H 1.084274 2.131150 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612761 9.734917 9.782107 8.715247 7.447437 43 H 8.515120 9.743163 10.027378 9.145600 7.828187 31 32 33 34 35 31 C 0.000000 32 H 15.008762 0.000000 33 H 13.459442 4.166778 0.000000 34 H 10.014406 5.505087 6.080321 0.000000 35 H 9.845570 7.895456 7.002154 4.191046 0.000000 36 H 8.644357 6.866966 4.866069 3.964620 5.170742 37 H 6.622282 9.745369 9.771673 5.007311 7.547372 38 H 4.583020 11.782026 11.258122 6.909665 8.579286 39 H 2.675573 14.046864 13.148582 9.030500 9.907935 40 H 2.676266 13.178770 11.221761 8.455990 7.752436 41 H 4.596075 10.709155 8.915635 6.111882 5.939059 42 H 11.090737 5.195539 2.573252 4.784619 6.269201 43 H 11.391956 4.810917 3.530567 4.754610 7.325200 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591026 2.279970 0.000000 39 H 8.313201 4.706325 2.453947 0.000000 40 H 6.588434 6.321198 4.956458 4.302970 0.000000 41 H 4.192330 4.776084 4.296114 4.955309 2.475529 42 H 2.492065 7.491967 8.824274 10.689302 8.995033 43 H 3.226164 6.971168 8.516633 10.593763 9.603807 41 42 43 41 H 0.000000 42 H 6.655243 0.000000 43 H 7.230301 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257197 0.0643492 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7264531831 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6923094879 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000003 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2663. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2468 1743. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2663. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3417 2682. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001385 -0.000000189 -0.000000131 2 9 -0.000000309 -0.000001754 -0.000000043 3 9 -0.000001234 0.000001134 0.000000127 4 8 0.000001070 0.000000562 -0.000000010 5 1 0.000001280 0.000000763 -0.000000146 6 7 0.000000073 0.000001993 0.000000033 7 7 0.000000983 0.000001426 0.000000017 8 7 0.000000347 0.000001712 0.000000014 9 7 0.000000106 -0.000000163 -0.000000038 10 7 -0.000001114 -0.000001946 0.000000044 11 6 0.000000854 0.000001683 -0.000000078 12 6 -0.000000221 0.000002176 0.000000054 13 6 0.000000263 0.000001669 0.000000006 14 6 0.000000598 0.000001259 0.000000001 15 6 -0.000000494 -0.000000001 0.000000003 16 6 0.000000065 -0.000000518 -0.000000049 17 6 -0.000000209 -0.000001001 0.000000069 18 6 -0.000001437 -0.000001003 0.000000020 19 6 -0.000001596 -0.000000004 0.000000110 20 6 -0.000000755 0.000000321 0.000000184 21 6 -0.000000063 0.000000527 0.000000061 22 6 0.000000409 0.000000113 -0.000000053 23 6 0.000001075 -0.000000772 -0.000000082 24 6 0.000000540 -0.000000546 -0.000000082 25 6 0.000000119 -0.000000921 -0.000000009 26 6 0.000000525 -0.000001244 -0.000000008 27 6 0.000000257 -0.000001577 -0.000000126 28 6 -0.000000518 -0.000001365 0.000000058 29 6 -0.000000943 -0.000001091 0.000000026 30 6 -0.000000622 -0.000000683 0.000000059 31 6 -0.000000887 -0.000001696 0.000000037 32 1 0.000001180 0.000001427 -0.000000055 33 1 -0.000000668 0.000002414 0.000000072 34 1 0.000000662 -0.000000572 -0.000000073 35 1 -0.000001622 -0.000001401 0.000000104 36 1 -0.000000421 0.000000930 0.000000014 37 1 0.000001654 -0.000001078 -0.000000135 38 1 0.000001187 -0.000001268 -0.000000134 39 1 0.000000600 -0.000001776 -0.000000087 40 1 -0.000001561 -0.000001005 0.000000113 41 1 -0.000000984 -0.000000533 0.000000087 42 1 -0.000000273 0.000001911 0.000000054 43 1 0.000000697 0.000002090 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002414 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 0.000000206 RMS 0.000000061 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 83 DE= 1.05D-11 DEPred=-2.94D-11 R=-3.56D-01 Trust test=-3.56D-01 RLast= 4.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00122 0.00165 0.00313 0.01022 0.01085 Eigenvalues --- 0.01249 0.01442 0.01522 0.01597 0.01803 Eigenvalues --- 0.01888 0.01894 0.02005 0.02047 0.02098 Eigenvalues --- 0.02103 0.02152 0.02158 0.02185 0.02188 Eigenvalues --- 0.02204 0.02212 0.02229 0.02276 0.02385 Eigenvalues --- 0.02478 0.02516 0.02550 0.02593 0.02735 Eigenvalues --- 0.02871 0.03318 0.05094 0.05339 0.05398 Eigenvalues --- 0.05673 0.06132 0.06531 0.07010 0.07291 Eigenvalues --- 0.07990 0.08346 0.09137 0.10172 0.12276 Eigenvalues --- 0.13031 0.15187 0.15820 0.15955 0.15982 Eigenvalues --- 0.16001 0.16009 0.16016 0.16035 0.16154 Eigenvalues --- 0.16660 0.17756 0.18618 0.20142 0.20964 Eigenvalues --- 0.22027 0.22569 0.22814 0.22972 0.23896 Eigenvalues --- 0.23908 0.24378 0.24664 0.24812 0.24987 Eigenvalues --- 0.25020 0.25466 0.25850 0.26020 0.27984 Eigenvalues --- 0.29089 0.30299 0.30675 0.30873 0.32371 Eigenvalues --- 0.32629 0.33327 0.34428 0.34896 0.35044 Eigenvalues --- 0.35144 0.35201 0.35288 0.35378 0.35414 Eigenvalues --- 0.35462 0.35467 0.35599 0.35721 0.35810 Eigenvalues --- 0.35987 0.36074 0.36494 0.40437 0.41677 Eigenvalues --- 0.42384 0.42559 0.43952 0.45824 0.46647 Eigenvalues --- 0.46792 0.47929 0.48411 0.49060 0.50158 Eigenvalues --- 0.50920 0.51496 0.52121 0.52695 0.53380 Eigenvalues --- 0.55632 0.56728 0.57487 0.58289 0.62816 Eigenvalues --- 0.64444 0.67885 1.28467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-9.60218807D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53809 0.46191 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 -0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 -0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 -0.00000 0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86827 -0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 0.00000 0.00000 2.05248 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 -0.00000 -0.00000 -0.00000 2.97854 R22 2.77334 -0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 -0.00000 -0.00000 0.00000 0.00000 2.79124 R24 2.77374 -0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99717 0.00000 0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 -0.00000 0.00000 2.58413 R35 2.04108 0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 0.00000 0.00000 2.09533 A7 2.27728 0.00000 0.00000 -0.00000 -0.00000 2.27728 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 0.00000 -0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 0.00000 0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92440 0.00000 -0.00000 0.00000 0.00000 1.92440 A16 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 0.00000 0.00000 -0.00000 0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 0.00000 0.00000 2.16552 A28 1.95272 0.00000 -0.00000 -0.00000 -0.00000 1.95272 A29 2.07615 0.00000 0.00000 0.00000 0.00000 2.07615 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09810 0.00000 -0.00000 0.00000 0.00000 2.09810 A32 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 -0.00000 0.00000 0.00000 0.00000 2.11886 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 0.00000 0.00000 -0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12945 A47 1.92664 0.00000 -0.00000 0.00000 0.00000 1.92664 A48 1.94661 -0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24897 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 -0.00000 0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 0.00000 0.00000 2.08788 A60 2.07706 0.00000 -0.00000 -0.00000 -0.00000 2.07706 A61 2.10750 -0.00000 0.00000 -0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 -0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 0.00000 -0.00000 2.07312 A64 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 -0.00000 0.00000 0.00000 2.09549 A67 2.09703 0.00000 -0.00000 -0.00000 -0.00000 2.09703 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 0.00000 -0.00000 0.00000 2.09371 A70 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 -0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 0.00000 -0.00000 0.00000 2.07990 A75 2.09559 0.00000 -0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84934 -0.00000 0.00000 -0.00000 -0.00000 -0.84934 D6 1.68032 -0.00000 0.00000 -0.00000 -0.00000 1.68032 D7 2.90251 0.00000 0.00000 -0.00000 -0.00000 2.90251 D8 -0.00796 0.00000 -0.00000 0.00000 0.00000 -0.00796 D9 3.13446 0.00000 0.00000 -0.00000 0.00000 3.13446 D10 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 -0.00000 0.00000 -0.00074 D13 3.11802 0.00000 -0.00000 0.00000 0.00000 3.11802 D14 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 0.00000 0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 -0.00000 -0.00000 -3.11982 D19 0.01966 -0.00000 0.00000 -0.00000 -0.00000 0.01966 D20 -0.84165 -0.00000 -0.00000 0.00001 0.00000 -0.84165 D21 -2.99531 -0.00000 -0.00000 0.00001 0.00000 -2.99531 D22 1.21493 -0.00000 -0.00000 0.00001 0.00000 1.21494 D23 2.27163 -0.00000 -0.00000 0.00001 0.00001 2.27163 D24 0.11797 -0.00000 -0.00000 0.00001 0.00001 0.11798 D25 -1.95497 -0.00000 -0.00000 0.00001 0.00001 -1.95496 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13482 D30 1.17677 -0.00000 -0.00000 0.00000 0.00000 1.17677 D31 -1.31006 -0.00000 0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61582 -0.00000 -0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 -0.00000 -0.00000 0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 -0.00000 -0.00000 0.80093 D35 -0.50483 -0.00000 -0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89807 -0.00000 -0.00000 -0.00000 -0.00000 -0.89807 D37 2.89828 -0.00000 0.00000 -0.00000 -0.00000 2.89828 D38 1.59253 -0.00000 -0.00000 -0.00000 -0.00000 1.59253 D39 -0.03306 -0.00000 -0.00000 -0.00000 -0.00000 -0.03306 D40 -2.58384 -0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44363 -0.00000 -0.00000 0.00000 -0.00000 2.44363 D42 -0.10715 -0.00000 -0.00000 0.00000 -0.00000 -0.10715 D43 0.08073 -0.00000 0.00000 0.00000 0.00000 0.08073 D44 2.67714 -0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39861 -0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 0.00000 0.00000 0.19780 D47 -2.87880 0.00000 -0.00000 -0.00000 -0.00000 -2.87881 D48 0.27920 0.00000 -0.00000 -0.00000 -0.00000 0.27919 D49 -0.25760 0.00000 -0.00000 -0.00000 -0.00000 -0.25761 D50 2.90040 -0.00000 -0.00000 -0.00000 -0.00000 2.90039 D51 2.30480 0.00000 -0.00000 -0.00001 -0.00001 2.30480 D52 -0.82038 -0.00000 -0.00000 -0.00000 -0.00001 -0.82039 D53 0.02713 0.00000 0.00000 0.00001 0.00001 0.02714 D54 3.06912 -0.00000 0.00000 0.00000 0.00001 3.06912 D55 -2.54456 0.00000 0.00000 0.00001 0.00001 -2.54456 D56 0.49742 -0.00000 0.00000 0.00000 0.00000 0.49743 D57 1.18261 -0.00000 0.00000 0.00001 0.00001 1.18262 D58 -2.05859 -0.00000 0.00000 0.00001 0.00001 -2.05858 D59 -0.23421 -0.00000 0.00000 0.00000 0.00000 -0.23421 D60 -2.57214 -0.00000 -0.00000 0.00000 0.00000 -2.57214 D61 2.28111 -0.00000 -0.00000 0.00000 0.00000 2.28111 D62 -0.05682 -0.00000 -0.00000 -0.00000 -0.00000 -0.05683 D63 3.12940 -0.00000 -0.00000 0.00000 0.00000 3.12940 D64 -0.20668 -0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46482 0.00000 0.00000 0.00000 0.00000 0.46482 D69 0.48524 -0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 0.00000 -0.00000 -0.00000 -0.00000 2.70798 D73 2.79024 -0.00000 -0.00000 -0.00000 -0.00001 2.79024 D74 -0.24871 0.00000 -0.00000 -0.00000 -0.00000 -0.24872 D75 -0.05473 -0.00000 -0.00001 -0.00000 -0.00001 -0.05474 D76 3.07019 -0.00000 -0.00001 -0.00000 -0.00001 3.07019 D77 1.28108 -0.00000 -0.00001 -0.00000 -0.00001 1.28107 D78 -1.87718 -0.00000 -0.00001 -0.00000 -0.00001 -1.87719 D79 -2.67217 -0.00000 -0.00001 -0.00000 -0.00001 -2.67217 D80 0.45275 -0.00000 -0.00001 -0.00000 -0.00001 0.45275 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95250 -0.00000 -0.00001 -0.00000 -0.00001 -2.95251 D86 0.18966 -0.00000 -0.00001 -0.00000 -0.00001 0.18966 D87 0.19964 -0.00000 -0.00001 -0.00000 -0.00001 0.19963 D88 -2.94138 -0.00000 -0.00001 -0.00000 -0.00001 -2.94139 D89 -3.13207 -0.00000 -0.00000 -0.00000 -0.00000 -3.13207 D90 0.02180 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 0.00000 -0.00000 -3.12037 D93 3.13405 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 -0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00141 0.00000 0.00000 -0.00000 0.00000 -0.00141 D102 -3.13976 0.00000 0.00000 -0.00000 0.00000 -3.13976 D103 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D104 -0.00438 0.00000 0.00000 -0.00000 0.00000 -0.00438 D105 0.00335 0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.008760D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721858 5.243741 7.310640 2 9 0 -1.084181 8.017503 3.886681 3 9 0 3.938000 9.708398 4.055843 4 8 0 3.114085 5.633786 4.849447 5 1 0 3.284108 5.418556 3.910699 6 7 0 5.213036 7.482191 0.928320 7 7 0 4.354718 6.046542 2.436307 8 7 0 4.959636 7.083852 3.063266 9 7 0 2.065442 7.505611 8.473202 10 7 0 -0.534448 9.408741 15.376958 11 6 0 4.530749 6.334523 1.159205 12 6 0 5.460317 7.926954 2.149601 13 6 0 4.959979 7.156824 4.514374 14 6 0 3.561068 6.918530 5.052940 15 6 0 2.448760 8.030809 4.953236 16 6 0 1.090571 7.559655 4.614045 17 6 0 0.150193 8.435735 4.211164 18 6 0 0.392215 9.854543 4.357367 19 6 0 1.681727 10.263497 4.334160 20 6 0 2.691181 9.395238 4.469498 21 6 0 3.116229 7.540162 6.305738 22 6 0 2.335009 6.873580 7.367700 23 6 0 1.062641 5.467359 8.877216 24 6 0 1.343739 6.721193 9.345027 25 6 0 0.941890 7.282060 10.649754 26 6 0 0.408244 6.470591 11.658904 27 6 0 0.024774 7.012432 12.875024 28 6 0 0.177352 8.385451 13.100737 29 6 0 0.716011 9.205967 12.103635 30 6 0 1.093881 8.652892 10.890208 31 6 0 -0.216229 8.951387 14.359608 32 1 0 4.154025 5.693310 0.375729 33 1 0 5.983974 8.833249 2.413891 34 1 0 0.855406 6.507591 4.707242 35 1 0 -0.445332 10.491073 4.637861 36 1 0 3.761074 8.313008 6.711185 37 1 0 0.503709 4.675688 9.354140 38 1 0 0.298454 5.402888 11.505255 39 1 0 -0.386127 6.376942 13.651047 40 1 0 0.834822 10.268843 12.280666 41 1 0 1.511417 9.282092 10.113460 42 1 0 5.357495 8.124327 4.806919 43 1 0 5.603525 6.368682 4.913102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224089 0.000000 3 F 5.952996 5.301891 0.000000 4 O 2.854453 4.922851 4.232152 0.000000 5 H 3.745769 5.083016 4.341818 0.977998 0.000000 6 N 7.611372 6.978065 4.045134 4.816371 4.107790 7 N 5.597818 5.964050 4.025636 2.744591 1.927279 8 N 5.648841 6.170692 2.986167 2.949439 2.509730 9 N 2.566254 5.587337 5.279376 4.211292 5.163078 10 N 9.354337 11.587243 12.176216 11.763952 12.727059 11 C 6.849805 6.465213 4.486078 4.014455 3.156553 12 C 6.914624 6.771713 3.020719 4.248834 3.758911 13 C 4.686621 6.137315 2.786615 2.416453 2.488884 14 C 3.359288 4.913882 2.986578 1.375416 1.905608 15 C 3.722028 3.690446 2.416083 2.489809 2.934034 16 C 3.610209 2.338424 3.610615 2.803390 3.144933 17 C 4.718655 1.343088 3.998910 4.128314 4.360627 18 C 5.634649 2.403332 3.561582 5.046336 5.314183 19 C 5.836009 3.590957 2.340164 4.873541 5.120586 20 C 5.123144 4.060934 1.350458 3.804173 4.059288 21 C 2.868388 4.870640 3.230880 2.398970 3.203998 22 C 1.742294 5.011677 4.644800 2.913014 3.868946 23 C 1.714274 6.001460 7.035606 4.523168 5.440919 24 C 2.542552 6.112998 6.605229 4.952456 5.915557 25 C 3.989083 7.098239 7.638289 6.409275 7.373839 26 C 4.705119 8.063976 8.986051 7.374993 8.331390 27 C 6.080357 9.112094 10.017961 8.709443 9.670720 28 C 6.766171 9.307291 9.884472 9.180406 10.144516 29 C 6.299505 8.495379 8.683352 8.434126 9.384231 30 C 4.982969 7.361865 7.477410 7.048902 7.998223 31 C 8.196998 10.550245 11.135451 10.608517 11.572077 32 H 7.362780 6.720674 5.450765 4.593383 3.650789 33 H 7.418110 7.265905 2.765484 4.940117 4.603242 34 H 3.020883 2.591361 4.491312 2.425982 2.778322 35 H 6.274947 2.662883 4.490538 6.025567 6.337816 36 H 3.733383 5.616194 3.004873 3.326093 4.055622 37 H 2.445907 6.601683 8.074310 5.293796 6.157395 38 H 4.432404 8.172549 9.342241 7.230552 8.160372 39 H 6.777058 9.925803 11.039231 9.501154 10.452919 40 H 7.123177 8.900005 8.808605 9.049962 9.979010 41 H 4.920200 6.863605 6.539477 6.602160 7.519547 42 H 5.271077 6.507952 2.255740 3.352237 3.524676 43 H 4.699045 6.964019 3.829173 2.596428 2.699490 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175154 6.619197 6.149931 0.000000 10 N 15.668704 14.236178 13.682729 7.618607 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402971 12 C 1.323061 2.200113 1.340256 7.189619 14.597803 13 C 3.609666 2.432577 1.452942 4.916535 12.379644 14 C 4.478750 2.870020 2.437648 3.778856 11.382431 15 C 4.913466 3.728930 3.282257 3.579515 10.929419 16 C 5.530396 4.205557 4.195351 3.980753 11.040838 17 C 6.108902 5.151349 5.126012 4.764271 11.228999 18 C 6.373910 5.821750 5.496614 5.025661 11.067467 19 C 5.639641 5.341296 4.740254 4.988471 11.295371 20 C 4.749678 4.256171 3.530706 4.471229 11.374425 21 C 5.772051 4.328654 3.757658 2.408993 9.955203 22 C 7.079481 5.392759 5.045893 1.301639 8.877445 23 C 9.190771 7.256621 7.183428 2.307229 7.767356 24 C 9.294705 7.566476 7.257187 1.377042 6.865471 25 C 10.620218 8.979678 8.586989 2.459619 5.389693 26 C 11.800627 10.040457 9.745576 3.737147 4.831699 27 C 13.033130 11.342318 10.983104 4.876843 3.509230 28 C 13.203853 11.689780 11.194429 5.074750 2.595180 29 C 12.168907 10.801823 10.209799 4.229919 3.509901 30 C 10.843302 9.428392 8.869441 2.846420 4.832565 31 C 14.561420 13.095678 12.565215 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556616 16.150017 33 H 2.150959 3.228113 2.128696 7.337081 14.521092 34 H 5.849704 4.197011 4.458637 4.079545 11.144110 35 H 7.404808 6.902259 6.580440 5.470541 10.793868 36 H 6.019965 4.874820 4.031711 2.575221 9.733846 37 H 10.052296 8.035292 8.076486 3.350153 7.730064 38 H 11.846864 9.955571 9.788741 4.091092 5.632997 39 H 13.944174 12.180114 11.881836 5.839021 3.491786 40 H 12.482385 11.275145 10.588613 4.862783 3.493093 41 H 10.065208 8.802944 8.150320 2.480580 5.648541 42 H 3.934048 3.307953 2.069108 4.966090 12.169241 43 H 4.155824 2.792455 2.085175 5.146353 12.506356 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536846 0.000000 14 C 4.054938 3.612955 1.517824 0.000000 15 C 4.648304 4.115899 2.694934 1.576177 0.000000 16 C 5.027095 5.030215 3.891597 2.589793 1.477063 17 C 5.737492 5.718943 4.986141 3.826822 2.449091 18 C 6.304462 5.854526 5.307241 4.375571 2.812551 19 C 5.799492 4.950704 4.520049 3.903508 2.440593 20 C 4.869294 3.899473 3.187469 2.689088 1.467800 21 C 5.471858 4.787256 2.599105 1.467586 1.586036 22 C 6.607364 6.172981 3.887436 2.619800 2.679879 23 C 8.505730 8.405353 6.089165 4.793029 4.887763 24 C 8.792851 8.377006 6.049973 4.835028 4.714233 25 C 10.190597 9.648040 7.335095 6.190038 5.939832 26 C 11.280835 10.866061 8.499031 7.333465 7.180806 27 C 12.570752 12.058863 9.709664 8.584824 8.346708 28 C 12.874726 12.167469 9.904983 8.852594 8.465627 29 C 11.940601 11.100770 8.933484 7.939711 7.450612 30 C 10.577302 9.797497 7.605011 6.570291 6.121301 31 C 14.269983 13.503958 11.266864 10.247661 9.819851 32 H 1.080236 3.137226 4.463163 4.871249 5.415293 33 H 3.151148 1.079554 2.875934 4.062167 4.426050 34 H 5.111425 5.455394 4.160075 2.758439 2.217991 35 H 7.357944 6.902378 6.352154 5.383920 3.811579 36 H 5.944013 4.883084 2.756831 2.175856 2.211829 37 H 9.280395 9.329741 7.031195 5.733943 5.865834 38 H 11.216997 10.979253 8.583620 7.387435 7.379617 39 H 13.424738 12.994872 10.614512 9.476345 9.296439 40 H 12.362267 11.380602 9.328284 8.420038 7.829740 41 H 9.898647 8.991843 6.910796 5.949483 5.391867 42 H 4.146411 2.666620 1.086123 2.177527 2.913913 43 H 3.904326 3.175792 1.092841 2.119792 3.566065 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781827 2.387768 1.353004 0.000000 20 C 2.439716 2.728370 2.347079 1.338353 0.000000 21 C 2.639223 3.739875 4.070966 3.655335 2.644570 22 C 3.098700 4.144571 4.660761 4.595724 3.858133 23 C 4.749012 5.604985 6.334500 6.635176 6.124407 24 C 4.811373 5.542631 5.966576 6.145807 5.721617 25 C 6.043919 6.588869 6.820113 7.023038 6.761739 26 C 7.161123 7.706959 8.047598 8.346243 8.090299 27 C 8.347405 8.780888 8.986829 9.287695 9.134570 28 C 8.575538 8.889757 8.868535 9.090824 9.046397 29 C 7.677539 7.950126 7.780113 7.900362 7.887786 30 C 6.370668 6.748877 6.679394 6.776531 6.657925 31 C 9.930793 10.168140 10.061347 10.287540 10.318155 32 H 5.552595 6.185639 6.878991 6.532078 5.709915 33 H 5.514355 6.117288 6.007321 4.923655 3.922223 34 H 1.082048 2.112146 3.396918 3.863785 3.430030 35 H 3.309498 2.182003 1.088730 2.160649 3.326698 36 H 3.478092 4.393590 4.389305 3.711919 2.709438 37 H 5.579442 6.380684 7.197271 7.603389 7.135749 38 H 7.264150 7.900880 8.421302 8.772888 8.435988 39 H 9.232923 9.676656 9.953492 10.304645 10.143017 40 H 8.135244 8.303365 7.946459 7.991510 8.076113 41 H 5.778189 6.116073 5.891766 5.864509 5.767057 42 H 4.308445 5.250514 5.277286 4.279115 2.972927 43 H 4.677030 5.874032 6.294269 5.557451 4.223573 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612439 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093731 4.721150 3.028613 2.508382 1.400587 27 C 7.279500 5.973867 4.409862 3.779599 2.421906 28 C 7.451411 6.309434 5.209330 4.270313 2.794514 29 C 6.492424 5.521799 4.950466 3.765376 2.422025 30 C 5.132780 4.136957 3.768386 2.486257 1.400036 31 C 8.829590 7.727411 6.620466 5.705549 4.229764 32 H 6.297054 7.320486 9.048923 9.455293 10.881063 33 H 5.004249 6.457203 8.793367 8.604255 9.780503 34 H 2.955117 3.066139 4.302756 4.668313 5.993391 35 H 4.916748 5.316820 6.744169 6.290483 6.954496 36 H 1.085129 2.129935 4.480061 3.913376 4.952068 37 H 4.931858 3.482863 1.080094 2.211294 2.943432 38 H 6.288305 4.840440 2.737650 2.738090 2.162679 39 H 8.220289 6.865252 5.071068 4.653252 3.404501 40 H 6.953437 6.157565 5.889789 4.632796 3.404733 41 H 4.484249 3.744119 4.035081 2.678957 2.147580 42 H 2.758800 4.154201 6.486337 6.218798 7.371954 43 H 3.081954 4.118637 6.094770 6.157272 7.448106 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914071 13.229633 13.601007 12.716229 11.343627 33 H 11.051750 12.176319 12.170705 11.035465 9.787415 34 H 6.966127 8.225417 8.627681 7.874471 6.548913 35 H 8.135596 8.953927 8.743092 7.664072 6.696262 36 H 6.254270 7.324231 7.326301 6.256860 4.969273 37 H 2.922794 4.252808 5.282598 5.303604 4.304179 38 H 1.084274 2.131150 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612760 9.734914 9.782101 8.715238 7.447429 43 H 8.515115 9.743156 10.027367 9.145586 7.828174 31 32 33 34 35 31 C 0.000000 32 H 15.008766 0.000000 33 H 13.459444 4.166778 0.000000 34 H 10.014425 5.505084 6.080326 0.000000 35 H 9.845582 7.895466 7.002171 4.191046 0.000000 36 H 8.644353 6.866967 4.866073 3.964622 5.170734 37 H 6.622282 9.745369 9.771676 5.007316 7.547362 38 H 4.583020 11.782026 11.258127 6.909671 8.579274 39 H 2.675573 14.046865 13.148585 9.030511 9.907931 40 H 2.676266 13.178776 11.221762 8.456015 7.752461 41 H 4.596075 10.709161 8.915637 6.111906 5.939081 42 H 11.090730 5.195539 2.573252 4.784619 6.269200 43 H 11.391944 4.810918 3.530564 4.754610 7.325199 36 37 38 39 40 36 H 0.000000 37 H 5.552092 0.000000 38 H 6.591028 2.279967 0.000000 39 H 8.313201 4.706324 2.453947 0.000000 40 H 6.588426 6.321200 4.956457 4.302970 0.000000 41 H 4.192321 4.776086 4.296114 4.955309 2.475529 42 H 2.492066 7.491967 8.824276 10.689301 8.995022 43 H 3.226164 6.971167 8.516632 10.593757 9.603790 41 42 43 41 H 0.000000 42 H 6.655232 0.000000 43 H 7.230285 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257193 0.0643491 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7260787245 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6919350391 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000002 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1797 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2494 1744. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001363 -0.000000248 -0.000000102 2 9 -0.000000219 -0.000001740 -0.000000024 3 9 -0.000001187 0.000001157 0.000000193 4 8 0.000001088 0.000000620 -0.000000065 5 1 0.000001297 0.000000774 -0.000000091 6 7 0.000000027 0.000002076 0.000000016 7 7 0.000001058 0.000001421 -0.000000037 8 7 0.000000373 0.000001759 0.000000007 9 7 0.000000025 -0.000000126 0.000000031 10 7 -0.000001133 -0.000001962 -0.000000036 11 6 0.000000773 0.000001613 -0.000000042 12 6 -0.000000203 0.000002138 0.000000096 13 6 0.000000309 0.000001686 -0.000000025 14 6 0.000000537 0.000000986 0.000000002 15 6 -0.000000333 0.000000265 -0.000000095 16 6 0.000000100 -0.000000557 0.000000030 17 6 -0.000000488 -0.000000935 0.000000052 18 6 -0.000001290 -0.000001069 0.000000107 19 6 -0.000001400 -0.000000030 0.000000116 20 6 -0.000001078 0.000000317 0.000000035 21 6 0.000000004 0.000000519 0.000000040 22 6 0.000000447 0.000000051 -0.000000049 23 6 0.000001167 -0.000000720 -0.000000094 24 6 0.000000493 -0.000000578 -0.000000050 25 6 0.000000139 -0.000000888 -0.000000010 26 6 0.000000622 -0.000001229 -0.000000082 27 6 0.000000273 -0.000001664 -0.000000100 28 6 -0.000000507 -0.000001455 -0.000000072 29 6 -0.000000946 -0.000000992 -0.000000083 30 6 -0.000000665 -0.000000790 0.000000016 31 6 -0.000000944 -0.000001575 0.000000333 32 1 0.000001159 0.000001440 -0.000000068 33 1 -0.000000680 0.000002419 0.000000086 34 1 0.000000644 -0.000000645 -0.000000039 35 1 -0.000001672 -0.000001377 0.000000043 36 1 -0.000000427 0.000000947 0.000000025 37 1 0.000001651 -0.000001061 -0.000000151 38 1 0.000001233 -0.000001270 -0.000000104 39 1 0.000000629 -0.000001778 -0.000000053 40 1 -0.000001626 -0.000000979 0.000000111 41 1 -0.000001029 -0.000000519 0.000000082 42 1 -0.000000286 0.000001924 0.000000059 43 1 0.000000706 0.000002075 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002419 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 0.000000280 RMS 0.000000053 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 84 DE= -1.36D-11 DEPred=-1.01D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 3.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00164 0.00263 0.00327 0.00938 0.01077 Eigenvalues --- 0.01209 0.01360 0.01504 0.01601 0.01805 Eigenvalues --- 0.01889 0.01896 0.01980 0.02035 0.02098 Eigenvalues --- 0.02103 0.02125 0.02152 0.02159 0.02188 Eigenvalues --- 0.02204 0.02213 0.02229 0.02274 0.02365 Eigenvalues --- 0.02474 0.02519 0.02553 0.02574 0.02712 Eigenvalues --- 0.02862 0.03327 0.04646 0.05345 0.05433 Eigenvalues --- 0.05695 0.06138 0.06528 0.07009 0.07197 Eigenvalues --- 0.07517 0.08360 0.09042 0.10134 0.12290 Eigenvalues --- 0.13053 0.14859 0.15821 0.15913 0.15961 Eigenvalues --- 0.15998 0.16001 0.16009 0.16023 0.16153 Eigenvalues --- 0.16621 0.17620 0.18615 0.20144 0.20959 Eigenvalues --- 0.22035 0.22380 0.22873 0.22977 0.23886 Eigenvalues --- 0.23933 0.24365 0.24473 0.24772 0.24984 Eigenvalues --- 0.25013 0.25483 0.25854 0.26017 0.27792 Eigenvalues --- 0.29086 0.29890 0.30518 0.30918 0.32317 Eigenvalues --- 0.32943 0.33306 0.34255 0.34878 0.35029 Eigenvalues --- 0.35090 0.35170 0.35278 0.35373 0.35418 Eigenvalues --- 0.35458 0.35480 0.35613 0.35725 0.35812 Eigenvalues --- 0.35992 0.36056 0.36718 0.40341 0.41560 Eigenvalues --- 0.42250 0.42561 0.44406 0.45826 0.46500 Eigenvalues --- 0.46660 0.47889 0.48556 0.48781 0.50132 Eigenvalues --- 0.50624 0.51154 0.52122 0.52553 0.53462 Eigenvalues --- 0.55510 0.56748 0.57592 0.58196 0.62750 Eigenvalues --- 0.64446 0.68175 1.28397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-4.91424153D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64218985D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 -0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97854 -0.00000 0.00000 0.00001 0.00001 2.97855 R22 2.77334 0.00000 0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 -0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 -0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 -0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27728 -0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 -0.00000 0.00000 -0.00000 -0.00000 1.94943 A9 2.00039 -0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92440 -0.00000 0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 0.00000 0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 0.00000 -0.00000 -0.00000 2.02453 A27 2.16552 -0.00000 0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07615 -0.00000 0.00000 0.00000 0.00000 2.07615 A30 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09810 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00001 0.00001 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 0.00000 -0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 0.00000 -0.00001 -0.00001 2.11885 A41 2.05895 -0.00000 0.00000 -0.00000 -0.00000 2.05894 A42 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11174 A43 2.10810 0.00000 0.00000 0.00001 0.00001 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 0.00000 0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94661 A49 1.99233 -0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 -0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 0.00000 0.00000 -0.00000 -0.00000 2.24897 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A61 2.10750 0.00000 0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09703 -0.00000 0.00000 0.00000 0.00000 2.09703 A68 2.09245 0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00666 D2 3.13245 -0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 -0.00000 -0.00000 3.12291 D5 -0.84934 0.00000 0.00000 0.00002 0.00002 -0.84933 D6 1.68032 -0.00000 0.00000 0.00001 0.00001 1.68033 D7 2.90251 -0.00000 0.00000 0.00001 0.00001 2.90252 D8 -0.00796 0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11802 -0.00000 0.00000 -0.00001 -0.00001 3.11801 D14 0.00550 0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11982 0.00000 0.00000 0.00001 0.00001 -3.11981 D19 0.01966 0.00000 0.00000 0.00001 0.00001 0.01967 D20 -0.84165 -0.00000 0.00000 -0.00003 -0.00003 -0.84168 D21 -2.99531 0.00000 0.00000 -0.00003 -0.00003 -2.99533 D22 1.21494 -0.00000 0.00000 -0.00003 -0.00003 1.21491 D23 2.27163 -0.00000 0.00000 -0.00004 -0.00004 2.27160 D24 0.11798 -0.00000 0.00000 -0.00004 -0.00004 0.11794 D25 -1.95496 -0.00000 0.00000 -0.00004 -0.00004 -1.95500 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 -0.00000 0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17677 0.00000 0.00000 -0.00000 -0.00000 1.17677 D31 -1.31006 0.00000 0.00000 0.00001 0.00001 -1.31005 D32 -2.61582 0.00000 0.00000 0.00001 0.00001 -2.61581 D33 -2.99542 -0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 0.00001 0.00001 0.80093 D35 -0.50483 -0.00000 0.00000 0.00001 0.00001 -0.50482 D36 -0.89807 -0.00000 0.00000 0.00000 0.00000 -0.89807 D37 2.89828 0.00000 0.00000 0.00001 0.00001 2.89829 D38 1.59253 0.00000 0.00000 0.00001 0.00001 1.59253 D39 -0.03306 -0.00000 0.00000 -0.00000 -0.00000 -0.03306 D40 -2.58384 -0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44363 -0.00000 0.00000 -0.00001 -0.00001 2.44362 D42 -0.10715 -0.00000 0.00000 -0.00000 -0.00000 -0.10715 D43 0.08073 0.00000 0.00000 0.00000 0.00000 0.08073 D44 2.67714 0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 -0.00001 -0.00001 -2.39861 D46 0.19780 -0.00000 0.00000 -0.00000 -0.00000 0.19780 D47 -2.87881 0.00000 0.00000 0.00002 0.00002 -2.87879 D48 0.27919 0.00000 0.00000 0.00002 0.00002 0.27921 D49 -0.25761 0.00000 0.00000 0.00002 0.00002 -0.25759 D50 2.90039 0.00000 0.00000 0.00002 0.00002 2.90041 D51 2.30480 0.00000 0.00000 0.00003 0.00003 2.30482 D52 -0.82039 0.00000 0.00000 0.00002 0.00002 -0.82036 D53 0.02714 -0.00000 0.00000 -0.00004 -0.00004 0.02710 D54 3.06912 0.00000 0.00000 -0.00002 -0.00002 3.06910 D55 -2.54456 -0.00000 0.00000 -0.00003 -0.00003 -2.54459 D56 0.49743 -0.00000 0.00000 -0.00002 -0.00002 0.49741 D57 1.18262 -0.00000 0.00000 -0.00004 -0.00004 1.18258 D58 -2.05858 -0.00000 0.00000 -0.00003 -0.00003 -2.05861 D59 -0.23421 0.00000 0.00000 -0.00001 -0.00001 -0.23422 D60 -2.57214 0.00000 0.00000 -0.00001 -0.00001 -2.57215 D61 2.28111 0.00000 0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 0.00000 0.00000 0.00000 -0.05682 D63 3.12940 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 0.00000 0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 0.00000 -0.00000 -0.00000 2.91832 D67 -2.84724 0.00000 0.00000 -0.00001 -0.00001 -2.84725 D68 0.46482 -0.00000 0.00000 -0.00001 -0.00001 0.46481 D69 0.48524 -0.00000 0.00000 -0.00001 -0.00001 0.48524 D70 -2.48588 -0.00000 0.00000 -0.00001 -0.00001 -2.48589 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00001 0.00001 2.70799 D73 2.79024 0.00000 0.00000 0.00002 0.00002 2.79026 D74 -0.24872 0.00000 0.00000 0.00001 0.00001 -0.24871 D75 -0.05474 0.00000 0.00000 0.00001 0.00001 -0.05472 D76 3.07019 0.00000 0.00000 0.00002 0.00002 3.07020 D77 1.28107 0.00000 0.00000 0.00002 0.00002 1.28109 D78 -1.87719 0.00000 0.00000 0.00002 0.00002 -1.87717 D79 -2.67217 0.00000 0.00000 0.00001 0.00001 -2.67216 D80 0.45275 0.00000 0.00000 0.00001 0.00001 0.45276 D81 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 0.00000 -0.00000 -0.00000 3.13898 D83 -3.12191 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 -0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95251 0.00000 0.00000 0.00002 0.00002 -2.95249 D86 0.18966 0.00000 0.00000 0.00002 0.00002 0.18968 D87 0.19963 0.00000 0.00000 0.00002 0.00002 0.19965 D88 -2.94139 0.00000 0.00000 0.00002 0.00002 -2.94137 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13206 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02180 D91 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12036 D93 3.13406 -0.00000 0.00000 -0.00000 -0.00000 3.13405 D94 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D102 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D105 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.414438D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721877 5.243728 7.310650 2 9 0 -1.084159 8.017520 3.886677 3 9 0 3.938036 9.708401 4.055904 4 8 0 3.114082 5.633782 4.849444 5 1 0 3.284107 5.418552 3.910697 6 7 0 5.212974 7.482213 0.928312 7 7 0 4.354717 6.046530 2.436301 8 7 0 4.959624 7.083847 3.063258 9 7 0 2.065455 7.505602 8.473207 10 7 0 -0.534483 9.408752 15.376940 11 6 0 4.530716 6.334527 1.159198 12 6 0 5.460269 7.926969 2.149593 13 6 0 4.959985 7.156807 4.514367 14 6 0 3.561077 6.918520 5.052945 15 6 0 2.448774 8.030812 4.953252 16 6 0 1.090584 7.559664 4.614061 17 6 0 0.150215 8.435748 4.211164 18 6 0 0.392244 9.854554 4.357356 19 6 0 1.681758 10.263508 4.334164 20 6 0 2.691204 9.395241 4.469522 21 6 0 3.116249 7.540148 6.305746 22 6 0 2.335027 6.873569 7.367708 23 6 0 1.062655 5.467350 8.877224 24 6 0 1.343749 6.721186 9.345032 25 6 0 0.941892 7.282057 10.649755 26 6 0 0.408263 6.470586 11.658912 27 6 0 0.024784 7.012431 12.875028 28 6 0 0.177335 8.385455 13.100728 29 6 0 0.715978 9.205972 12.103618 30 6 0 1.093857 8.652894 10.890196 31 6 0 -0.216257 8.951395 14.359594 32 1 0 4.153991 5.693314 0.375723 33 1 0 5.983911 8.833273 2.413881 34 1 0 0.855410 6.507603 4.707268 35 1 0 -0.445306 10.491091 4.637825 36 1 0 3.761101 8.312988 6.711193 37 1 0 0.503722 4.675681 9.354147 38 1 0 0.298495 5.402880 11.505274 39 1 0 -0.386103 6.376940 13.651057 40 1 0 0.834768 10.268853 12.280639 41 1 0 1.511380 9.282094 10.113441 42 1 0 5.357511 8.124304 4.806916 43 1 0 5.603529 6.368657 4.913081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224112 0.000000 3 F 5.952985 5.301901 0.000000 4 O 2.854454 4.922840 4.232154 0.000000 5 H 3.745771 5.083007 4.341833 0.977998 0.000000 6 N 7.611360 6.977991 4.045147 4.816360 4.107779 7 N 5.597822 5.964039 4.025672 2.744594 1.927279 8 N 5.648838 6.170663 2.986181 2.949436 2.509725 9 N 2.566254 5.587341 5.279342 4.211293 5.163080 10 N 9.354337 11.587226 12.176168 11.763953 12.727060 11 C 6.849801 6.465170 4.486112 4.014450 3.156547 12 C 6.914612 6.771647 3.020715 4.248823 3.758900 13 C 4.686620 6.137304 2.786611 2.416452 2.488878 14 C 3.359288 4.913878 2.986575 1.375415 1.905609 15 C 3.722034 3.690443 2.416080 2.489811 2.934042 16 C 3.610219 2.338424 3.610622 2.803386 3.144937 17 C 4.718678 1.343088 3.998917 4.128307 4.360623 18 C 5.634677 2.403331 3.561583 5.046332 5.314178 19 C 5.836032 3.590961 2.340163 4.873544 5.120591 20 C 5.123149 4.060934 1.350459 3.804174 4.059295 21 C 2.868388 4.870647 3.230858 2.398969 3.203999 22 C 1.742294 5.011690 4.644778 2.913014 3.868947 23 C 1.714274 6.001477 7.035585 4.523169 5.440921 24 C 2.542552 6.113007 6.605199 4.952457 5.915559 25 C 3.989083 7.098240 7.638252 6.409276 7.373840 26 C 4.705120 8.063992 8.986016 7.374995 8.331392 27 C 6.080357 9.112102 10.017922 8.709445 9.670722 28 C 6.766171 9.307281 9.884427 9.180407 10.144517 29 C 6.299504 8.495353 8.683305 8.434126 9.384231 30 C 4.982968 7.361842 7.477366 7.048902 7.998223 31 C 8.196998 10.550230 11.135405 10.608518 11.572078 32 H 7.362779 6.720636 5.450807 4.593380 3.650785 33 H 7.418093 7.265824 2.765447 4.940104 4.603229 34 H 3.020885 2.591360 4.491321 2.425980 2.778332 35 H 6.274990 2.662877 4.490537 6.025569 6.337815 36 H 3.733382 5.616203 3.004837 3.326092 4.055622 37 H 2.445907 6.601702 8.074291 5.293797 6.157398 38 H 4.432405 8.172581 9.342209 7.230554 8.160375 39 H 6.777059 9.925820 11.039193 9.501156 10.452922 40 H 7.123176 8.899965 8.808556 9.049962 9.979009 41 H 4.920198 6.863567 6.539431 6.602159 7.519545 42 H 5.271076 6.507946 2.255725 3.352236 3.524672 43 H 4.699044 6.964009 3.829166 2.596427 2.699479 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175138 6.619203 6.149930 0.000000 10 N 15.668685 14.236185 13.682732 7.618608 0.000000 11 C 1.354979 1.320950 2.090666 7.806642 15.402963 12 C 1.323061 2.200113 1.340256 7.189605 14.597789 13 C 3.609666 2.432575 1.452942 4.916541 12.379658 14 C 4.478740 2.870027 2.437646 3.778855 11.382432 15 C 4.913442 3.728945 3.282254 3.579506 10.929401 16 C 5.530356 4.205565 4.195338 3.980742 11.040812 17 C 6.108836 5.151343 5.125987 4.764276 11.228985 18 C 6.373836 5.821743 5.496587 5.025678 11.067466 19 C 5.639585 5.341301 4.740239 4.988482 11.295364 20 C 4.749650 4.256187 3.530701 4.471218 11.374401 21 C 5.772037 4.328661 3.757655 2.408993 9.955204 22 C 7.079467 5.392765 5.045891 1.301639 8.877445 23 C 9.190757 7.256625 7.183427 2.307229 7.767355 24 C 9.294689 7.566482 7.257186 1.377042 6.865471 25 C 10.620201 8.979684 8.586989 2.459619 5.389694 26 C 11.800611 10.040462 9.745576 3.737146 4.831700 27 C 13.033114 11.342324 10.983104 4.876842 3.509230 28 C 13.203834 11.689786 11.194431 5.074750 2.595181 29 C 12.168886 10.801829 10.209802 4.229921 3.509902 30 C 10.843282 9.428397 8.869443 2.846421 4.832565 31 C 14.561401 13.095685 12.565217 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556613 16.150009 33 H 2.150959 3.228113 2.128696 7.337059 14.521072 34 H 5.849678 4.197026 4.458632 4.079524 11.144074 35 H 7.404726 6.902250 6.580414 5.470578 10.793887 36 H 6.019954 4.874825 4.031709 2.575225 9.733854 37 H 10.052282 8.035296 8.076485 3.350152 7.730063 38 H 11.846850 9.955575 9.788738 4.091089 5.632998 39 H 13.944158 12.180119 11.881835 5.839019 3.491786 40 H 12.482363 11.275152 10.588617 4.862786 3.493093 41 H 10.065186 8.802950 8.150323 2.480583 5.648541 42 H 3.934049 3.307953 2.069108 4.966097 12.169257 43 H 4.155831 2.792443 2.085175 5.146368 12.506387 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536847 0.000000 14 C 4.054936 3.612943 1.517824 0.000000 15 C 4.648302 4.115871 2.694937 1.576182 0.000000 16 C 5.027081 5.030175 3.891593 2.589791 1.477061 17 C 5.737457 5.718881 4.986132 3.826820 2.449090 18 C 6.304423 5.854458 5.307235 4.375573 2.812551 19 C 5.799471 4.950648 4.520049 3.903516 2.440598 20 C 4.869293 3.899438 3.187470 2.689090 1.467799 21 C 5.471855 4.787240 2.599106 1.467585 1.586037 22 C 6.607360 6.172967 3.887439 2.619799 2.679878 23 C 8.505725 8.405341 6.089168 4.793028 4.887761 24 C 8.792845 8.376992 6.049979 4.835028 4.714226 25 C 10.190590 9.648025 7.335103 6.190038 5.939821 26 C 11.280830 10.866047 8.499035 7.333463 7.180798 27 C 12.570746 12.058849 9.709671 8.584823 8.346698 28 C 12.874718 12.167455 9.904994 8.852594 8.465611 29 C 11.940592 11.100755 8.933499 7.939712 7.450592 30 C 10.577293 9.797483 7.605026 6.570291 6.121282 31 C 14.269975 13.503945 11.266877 10.247661 9.819834 32 H 1.080236 3.137226 4.463161 4.871250 5.415296 33 H 3.151148 1.079554 2.875935 4.062150 4.426008 34 H 5.111421 5.455367 4.160073 2.758437 2.217990 35 H 7.357898 6.902307 6.352154 5.383929 3.811583 36 H 5.944011 4.883071 2.756832 2.175854 2.211828 37 H 9.280390 9.329729 7.031198 5.733942 5.865834 38 H 11.216993 10.979239 8.583619 7.387432 7.379614 39 H 13.424733 12.994859 10.614517 9.476343 9.296431 40 H 12.362257 11.380588 9.328303 8.420039 7.829716 41 H 9.898637 8.991828 6.910814 5.949485 5.391843 42 H 4.146412 2.666621 1.086123 2.177527 2.913917 43 H 3.904322 3.175804 1.092841 2.119792 3.566069 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412487 1.446707 0.000000 19 C 2.781834 2.387773 1.353006 0.000000 20 C 2.439716 2.728369 2.347076 1.338355 0.000000 21 C 2.639223 3.739883 4.070983 3.655351 2.644570 22 C 3.098700 4.144584 4.660783 4.595742 3.858131 23 C 4.749012 5.605002 6.334526 6.635195 6.124404 24 C 4.811364 5.542638 5.966596 6.145819 5.721608 25 C 6.043904 6.588870 6.820128 7.023044 6.761724 26 C 7.161116 7.706971 8.047622 8.346256 8.090288 27 C 8.347394 8.780894 8.986848 9.287704 9.134556 28 C 8.575516 8.889747 8.868540 9.090821 9.046376 29 C 7.677508 7.950104 7.780105 7.900350 7.887760 30 C 6.370638 6.748857 6.679390 6.776523 6.657901 31 C 9.930769 10.168128 10.061349 10.287534 10.318132 32 H 5.552588 6.185610 6.878957 6.532065 5.709921 33 H 5.514301 6.117210 6.007233 4.923574 3.922166 34 H 1.082048 2.112146 3.396916 3.863791 3.430031 35 H 3.309499 2.182000 1.088730 2.160649 3.326696 36 H 3.478092 4.393599 4.389325 3.711936 2.709435 37 H 5.579443 6.380701 7.197297 7.603408 7.135747 38 H 7.264154 7.900905 8.421337 8.772910 8.435982 39 H 9.232917 9.676668 9.953518 10.304658 10.143005 40 H 8.135206 8.303331 7.946439 7.991489 8.076082 41 H 5.778150 6.116040 5.891748 5.864491 5.767028 42 H 4.308442 5.250510 5.277286 4.279118 2.972929 43 H 4.677027 5.874026 6.294267 5.557455 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.889246 2.423843 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588804 2.539608 1.475930 0.000000 26 C 6.093729 4.721149 3.028614 2.508382 1.400587 27 C 7.279499 5.973866 4.409863 3.779599 2.421906 28 C 7.451412 6.309434 5.209330 4.270313 2.794514 29 C 6.492425 5.521799 4.950464 3.765376 2.422025 30 C 5.132782 4.136958 3.768384 2.486257 1.400035 31 C 8.829591 7.727411 6.620466 5.705549 4.229765 32 H 6.297053 7.320484 9.048919 9.455288 10.881057 33 H 5.004225 6.457182 8.793349 8.604235 9.780482 34 H 2.955110 3.066128 4.302745 4.668292 5.993364 35 H 4.916777 5.316858 6.744214 6.290524 6.954532 36 H 1.085129 2.129936 4.480062 3.913378 4.952073 37 H 4.931858 3.482862 1.080094 2.211294 2.943432 38 H 6.288302 4.840437 2.737653 2.738089 2.162678 39 H 8.220287 6.865251 5.071069 4.653252 3.404501 40 H 6.953440 6.157566 5.889787 4.632796 3.404733 41 H 4.484253 3.744121 4.035079 2.678956 2.147580 42 H 2.758802 4.154204 6.486340 6.218804 7.371963 43 H 3.081958 4.118644 6.094777 6.157287 7.448126 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914067 13.229628 13.600999 12.716219 11.343618 33 H 11.051730 12.176299 12.170684 11.035444 9.787394 34 H 6.966109 8.225394 8.627647 7.874429 6.548873 35 H 8.135644 8.953970 8.743118 7.664083 6.696277 36 H 6.254270 7.324233 7.326308 6.256871 4.969285 37 H 2.922797 4.252809 5.282597 5.303601 4.304176 38 H 1.084274 2.131150 3.384658 3.872443 3.401986 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612764 9.734921 9.782114 8.715257 7.447446 43 H 8.515128 9.743174 10.027393 9.145618 7.828204 31 32 33 34 35 31 C 0.000000 32 H 15.008758 0.000000 33 H 13.459424 4.166778 0.000000 34 H 10.014390 5.505087 6.080286 0.000000 35 H 9.845604 7.895424 7.002080 4.191046 0.000000 36 H 8.644361 6.866967 4.866053 3.964615 5.170769 37 H 6.622281 9.745365 9.771660 5.007306 7.547406 38 H 4.583021 11.782024 11.258106 6.909664 8.579335 39 H 2.675573 14.046861 13.148566 9.030493 9.907981 40 H 2.676266 13.178764 11.221741 8.455967 7.752457 41 H 4.596075 10.709150 8.915615 6.111858 5.939079 42 H 11.090746 5.195540 2.573252 4.784618 6.269207 43 H 11.391973 4.810911 3.530584 4.754608 7.325205 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591023 2.279974 0.000000 39 H 8.313200 4.706327 2.453947 0.000000 40 H 6.588442 6.321196 4.956458 4.302970 0.000000 41 H 4.192339 4.776081 4.296114 4.955309 2.475529 42 H 2.492067 7.491968 8.824273 10.689305 8.995045 43 H 3.226170 6.971174 8.516637 10.593771 9.603828 41 42 43 41 H 0.000000 42 H 6.655255 0.000000 43 H 7.230321 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257201 0.0643493 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7268782446 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6927345356 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000003 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1225. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3327 1225. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2842. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3303 1201. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001439 -0.000000178 -0.000000097 2 9 -0.000000228 -0.000001709 -0.000000020 3 9 -0.000001179 0.000001098 0.000000022 4 8 0.000001071 0.000000563 -0.000000049 5 1 0.000001281 0.000000766 -0.000000114 6 7 0.000000211 0.000001921 0.000000177 7 7 0.000000756 0.000001397 0.000000007 8 7 0.000000419 0.000001697 -0.000000010 9 7 0.000000127 -0.000000151 -0.000000033 10 7 -0.000001125 -0.000001943 0.000000051 11 6 0.000000880 0.000001731 -0.000000143 12 6 -0.000000198 0.000002305 -0.000000104 13 6 0.000000256 0.000001693 0.000000107 14 6 0.000000518 0.000001290 0.000000073 15 6 -0.000000300 -0.000000123 0.000000197 16 6 0.000000009 -0.000000556 -0.000000136 17 6 -0.000000370 -0.000001137 -0.000000020 18 6 -0.000001276 -0.000000616 0.000000017 19 6 -0.000001720 -0.000000488 0.000000210 20 6 -0.000000830 0.000000657 0.000000084 21 6 -0.000000064 0.000000646 -0.000000016 22 6 0.000000380 0.000000140 -0.000000134 23 6 0.000001021 -0.000000773 -0.000000020 24 6 0.000000509 -0.000000621 -0.000000066 25 6 0.000000125 -0.000000967 -0.000000025 26 6 0.000000514 -0.000001226 0.000000036 27 6 0.000000265 -0.000001612 -0.000000152 28 6 -0.000000522 -0.000001336 0.000000065 29 6 -0.000000941 -0.000001121 -0.000000000 30 6 -0.000000634 -0.000000610 0.000000105 31 6 -0.000000850 -0.000001731 -0.000000037 32 1 0.000001166 0.000001428 -0.000000033 33 1 -0.000000652 0.000002346 0.000000066 34 1 0.000000660 -0.000000629 -0.000000089 35 1 -0.000001636 -0.000001444 0.000000167 36 1 -0.000000415 0.000000906 0.000000054 37 1 0.000001667 -0.000001067 -0.000000127 38 1 0.000001187 -0.000001269 -0.000000131 39 1 0.000000606 -0.000001771 -0.000000086 40 1 -0.000001565 -0.000001001 0.000000117 41 1 -0.000000990 -0.000000534 0.000000100 42 1 -0.000000225 0.000001923 0.000000055 43 1 0.000000651 0.000002106 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002346 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 0.000000231 RMS 0.000000067 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 85 DE= 6.37D-12 DEPred=-2.41D-11 R=-2.64D-01 Trust test=-2.64D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00138 0.00207 0.00291 0.01014 0.01081 Eigenvalues --- 0.01220 0.01441 0.01532 0.01597 0.01803 Eigenvalues --- 0.01890 0.01897 0.02017 0.02045 0.02098 Eigenvalues --- 0.02102 0.02152 0.02158 0.02183 0.02188 Eigenvalues --- 0.02205 0.02212 0.02231 0.02277 0.02391 Eigenvalues --- 0.02476 0.02522 0.02560 0.02592 0.02737 Eigenvalues --- 0.02880 0.03321 0.05008 0.05372 0.05432 Eigenvalues --- 0.05673 0.06144 0.06542 0.07028 0.07235 Eigenvalues --- 0.07725 0.08344 0.09099 0.10232 0.12260 Eigenvalues --- 0.13094 0.15175 0.15816 0.15931 0.15968 Eigenvalues --- 0.16001 0.16002 0.16011 0.16020 0.16150 Eigenvalues --- 0.16627 0.17728 0.18639 0.20145 0.20962 Eigenvalues --- 0.22023 0.22427 0.22810 0.22978 0.23898 Eigenvalues --- 0.23920 0.24380 0.24704 0.24768 0.24987 Eigenvalues --- 0.25016 0.25488 0.25887 0.26017 0.28028 Eigenvalues --- 0.29038 0.30226 0.30644 0.30853 0.32422 Eigenvalues --- 0.32711 0.33328 0.34398 0.34883 0.35036 Eigenvalues --- 0.35120 0.35171 0.35289 0.35381 0.35408 Eigenvalues --- 0.35449 0.35471 0.35619 0.35720 0.35804 Eigenvalues --- 0.35984 0.36062 0.36533 0.40512 0.41556 Eigenvalues --- 0.42301 0.42557 0.43993 0.45820 0.46635 Eigenvalues --- 0.46704 0.47916 0.48380 0.48983 0.50177 Eigenvalues --- 0.50849 0.51297 0.52190 0.52575 0.53423 Eigenvalues --- 0.55670 0.56760 0.57522 0.58329 0.62689 Eigenvalues --- 0.64477 0.67800 1.28409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-9.90223645D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36934 0.63066 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 -0.00000 0.00000 -0.00000 2.53807 R4 2.55200 0.00000 -0.00000 0.00000 -0.00000 2.55200 R5 1.84815 0.00000 -0.00000 0.00000 -0.00000 1.84815 R6 2.59916 0.00000 0.00000 -0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 -0.00000 0.00000 0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 -0.00000 0.00000 2.60223 R15 2.19195 -0.00000 0.00000 -0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 -0.00000 0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 -0.00000 0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 -0.00001 0.00000 -0.00000 2.97855 R22 2.77333 -0.00000 0.00000 -0.00000 0.00000 2.77333 R23 2.79124 0.00000 0.00000 -0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 -0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 0.00000 -0.00000 2.99718 R26 2.54527 -0.00000 -0.00000 0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 0.00000 -0.00000 2.05740 R31 2.52912 0.00000 -0.00000 0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 -0.00000 0.00000 0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 0.00000 -0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 -0.00000 0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 -0.00000 0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 0.00000 2.09533 A7 2.27729 0.00000 -0.00000 0.00000 -0.00000 2.27729 A8 1.94943 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 -0.00000 0.00000 0.00000 2.00039 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 0.00000 0.00000 -0.00000 0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 0.00000 -0.00000 0.00000 0.00000 1.96232 A19 1.87555 -0.00000 -0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 -0.00000 0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 0.00000 0.00000 2.11434 A25 2.11269 -0.00000 -0.00000 0.00000 0.00000 2.11269 A26 2.02453 0.00000 0.00000 -0.00000 0.00000 2.02454 A27 2.16552 -0.00000 0.00000 -0.00000 0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 0.00000 -0.00000 1.95272 A29 2.07615 0.00000 -0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09809 0.00000 0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 -0.00000 0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 0.00000 -0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 -0.00000 0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 -0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 -0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00001 -0.00000 0.00000 2.11885 A41 2.05894 0.00000 0.00000 -0.00000 0.00000 2.05895 A42 2.11174 0.00000 0.00000 -0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00001 0.00000 -0.00000 2.10810 A44 2.19298 0.00000 -0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 0.00000 -0.00000 0.00000 2.02696 A46 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12945 A47 1.92664 0.00000 0.00000 -0.00000 0.00000 1.92664 A48 1.94661 -0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24897 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 -0.00000 0.00000 0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 -0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 0.00000 0.00000 -0.00000 0.00000 2.08788 A60 2.07706 0.00000 -0.00000 0.00000 -0.00000 2.07706 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 -0.00000 0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09703 0.00000 -0.00000 -0.00000 -0.00000 2.09703 A68 2.09245 -0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 -0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 0.00000 0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00666 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 -0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84933 -0.00000 -0.00001 0.00001 -0.00000 -0.84933 D6 1.68033 0.00000 -0.00001 0.00001 -0.00000 1.68033 D7 2.90252 0.00000 -0.00001 0.00000 -0.00000 2.90252 D8 -0.00796 -0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 -0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 -0.00000 0.00000 0.00000 -0.00074 D13 3.11801 0.00000 0.00000 -0.00000 0.00000 3.11801 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 0.00000 0.00000 -0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 -0.00001 0.00001 -0.00000 -3.11981 D19 0.01967 0.00000 -0.00000 0.00001 0.00000 0.01967 D20 -0.84168 0.00000 0.00002 -0.00001 0.00000 -0.84167 D21 -2.99533 -0.00000 0.00002 -0.00001 0.00000 -2.99533 D22 1.21491 0.00000 0.00002 -0.00001 0.00000 1.21491 D23 2.27160 0.00000 0.00002 -0.00002 0.00000 2.27160 D24 0.11794 -0.00000 0.00002 -0.00002 0.00000 0.11795 D25 -1.95500 0.00000 0.00002 -0.00002 0.00000 -1.95500 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 0.00000 -0.00000 -3.13482 D30 1.17677 -0.00000 0.00000 0.00000 0.00000 1.17677 D31 -1.31005 -0.00000 -0.00000 0.00000 -0.00000 -1.31006 D32 -2.61581 -0.00000 -0.00000 0.00000 -0.00000 -2.61581 D33 -2.99542 0.00000 -0.00000 0.00000 0.00000 -2.99542 D34 0.80093 0.00000 -0.00000 0.00000 -0.00000 0.80093 D35 -0.50482 -0.00000 -0.00000 0.00000 -0.00000 -0.50482 D36 -0.89807 0.00000 -0.00000 0.00000 0.00000 -0.89807 D37 2.89829 0.00000 -0.00000 0.00000 -0.00000 2.89829 D38 1.59253 -0.00000 -0.00000 0.00000 -0.00000 1.59253 D39 -0.03306 -0.00000 0.00000 -0.00000 -0.00000 -0.03306 D40 -2.58384 0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44362 -0.00000 0.00000 -0.00000 -0.00000 2.44362 D42 -0.10715 0.00000 0.00000 -0.00000 -0.00000 -0.10715 D43 0.08073 -0.00000 -0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 -0.00000 0.00000 -0.00000 2.67714 D45 -2.39861 0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 0.00000 0.00000 0.00000 0.00000 0.19780 D47 -2.87879 -0.00000 -0.00001 0.00000 -0.00001 -2.87880 D48 0.27921 -0.00000 -0.00001 0.00000 -0.00001 0.27920 D49 -0.25759 -0.00000 -0.00001 0.00000 -0.00001 -0.25760 D50 2.90041 -0.00000 -0.00001 0.00000 -0.00001 2.90040 D51 2.30482 -0.00000 -0.00002 0.00000 -0.00001 2.30481 D52 -0.82036 -0.00000 -0.00001 0.00000 -0.00001 -0.82038 D53 0.02710 0.00000 0.00002 -0.00001 0.00002 0.02712 D54 3.06910 0.00000 0.00002 -0.00000 0.00001 3.06911 D55 -2.54459 0.00000 0.00002 -0.00001 0.00001 -2.54457 D56 0.49741 0.00000 0.00001 -0.00000 0.00001 0.49742 D57 1.18258 0.00000 0.00002 -0.00001 0.00002 1.18260 D58 -2.05861 -0.00000 0.00002 -0.00001 0.00001 -2.05860 D59 -0.23422 -0.00000 0.00001 -0.00000 0.00000 -0.23421 D60 -2.57215 -0.00000 0.00000 -0.00000 0.00000 -2.57215 D61 2.28111 -0.00000 0.00000 -0.00000 0.00000 2.28111 D62 -0.05682 -0.00000 -0.00000 -0.00000 -0.00000 -0.05682 D63 3.12939 0.00000 0.00000 -0.00000 0.00000 3.12940 D64 -0.20668 -0.00000 0.00000 -0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91832 -0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84725 -0.00000 0.00000 -0.00000 0.00000 -2.84725 D68 0.46481 0.00000 0.00001 -0.00000 0.00001 0.46481 D69 0.48524 0.00000 0.00000 -0.00000 0.00000 0.48524 D70 -2.48589 0.00000 0.00001 -0.00000 0.00001 -2.48588 D71 -0.25182 -0.00000 -0.00000 0.00000 -0.00000 -0.25182 D72 2.70799 -0.00000 -0.00001 0.00000 -0.00000 2.70798 D73 2.79026 -0.00000 -0.00001 0.00000 -0.00001 2.79025 D74 -0.24871 -0.00000 -0.00001 0.00000 -0.00000 -0.24871 D75 -0.05472 -0.00000 -0.00001 -0.00001 -0.00002 -0.05474 D76 3.07020 -0.00000 -0.00001 -0.00001 -0.00002 3.07018 D77 1.28109 -0.00000 -0.00001 -0.00001 -0.00002 1.28107 D78 -1.87717 -0.00000 -0.00001 -0.00001 -0.00002 -1.87719 D79 -2.67216 -0.00000 -0.00001 -0.00001 -0.00002 -2.67218 D80 0.45276 -0.00000 -0.00001 -0.00001 -0.00002 0.45274 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95249 -0.00000 -0.00001 -0.00001 -0.00002 -2.95251 D86 0.18968 -0.00000 -0.00001 -0.00001 -0.00002 0.18966 D87 0.19965 -0.00000 -0.00001 -0.00001 -0.00002 0.19963 D88 -2.94137 -0.00000 -0.00001 -0.00001 -0.00002 -2.94139 D89 -3.13206 -0.00000 -0.00000 0.00000 -0.00000 -3.13206 D90 0.02180 -0.00000 -0.00000 -0.00000 -0.00000 0.02180 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12036 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13405 0.00000 0.00000 -0.00000 0.00000 3.13405 D94 -0.00636 0.00000 0.00000 -0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00141 0.00000 0.00000 -0.00000 0.00000 -0.00141 D102 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D105 0.00335 0.00000 -0.00000 0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 -0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 -0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.352425D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721852 5.243742 7.310639 2 9 0 -1.084167 8.017499 3.886655 3 9 0 3.938015 9.708404 4.055878 4 8 0 3.114087 5.633786 4.849450 5 1 0 3.284118 5.418552 3.910704 6 7 0 5.213000 7.482205 0.928320 7 7 0 4.354733 6.046529 2.436312 8 7 0 4.959634 7.083851 3.063267 9 7 0 2.065446 7.505608 8.473206 10 7 0 -0.534447 9.408741 15.376960 11 6 0 4.530742 6.334519 1.159209 12 6 0 5.460284 7.926969 2.149601 13 6 0 4.959983 7.156821 4.514376 14 6 0 3.561072 6.918528 5.052945 15 6 0 2.448763 8.030810 4.953240 16 6 0 1.090578 7.559655 4.614041 17 6 0 0.150204 8.435733 4.211146 18 6 0 0.392224 9.854542 4.357344 19 6 0 1.681735 10.263500 4.334151 20 6 0 2.691188 9.395240 4.469506 21 6 0 3.116232 7.540159 6.305741 22 6 0 2.335011 6.873579 7.367703 23 6 0 1.062635 5.467361 8.877216 24 6 0 1.343739 6.721192 9.345029 25 6 0 0.941891 7.282059 10.649757 26 6 0 0.408242 6.470590 11.658905 27 6 0 0.024772 7.012431 12.875026 28 6 0 0.177353 8.385450 13.100740 29 6 0 0.716017 9.205965 12.103639 30 6 0 1.093886 8.652891 10.890212 31 6 0 -0.216228 8.951387 14.359611 32 1 0 4.154025 5.693300 0.375735 33 1 0 5.983923 8.833275 2.413888 34 1 0 0.855410 6.507591 4.707243 35 1 0 -0.445328 10.491073 4.637819 36 1 0 3.761077 8.313006 6.711189 37 1 0 0.503700 4.675692 9.354138 38 1 0 0.298449 5.402888 11.505256 39 1 0 -0.386131 6.376943 13.651048 40 1 0 0.834830 10.268841 12.280671 41 1 0 1.511424 9.282090 10.113464 42 1 0 5.357501 8.124322 4.806921 43 1 0 5.603528 6.368677 4.913100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224093 0.000000 3 F 5.952987 5.301896 0.000000 4 O 2.854454 4.922845 4.232154 0.000000 5 H 3.745770 5.083013 4.341830 0.977998 0.000000 6 N 7.611361 6.978008 4.045141 4.816362 4.107781 7 N 5.597821 5.964047 4.025664 2.744594 1.927279 8 N 5.648841 6.170672 2.986178 2.949437 2.509726 9 N 2.566254 5.587356 5.279357 4.211292 5.163079 10 N 9.354338 11.587272 12.176190 11.763952 12.727061 11 C 6.849800 6.465183 4.486102 4.014451 3.156548 12 C 6.914615 6.771661 3.020712 4.248825 3.758902 13 C 4.686624 6.137308 2.786614 2.416452 2.488880 14 C 3.359289 4.913880 2.986576 1.375416 1.905609 15 C 3.722027 3.690444 2.416081 2.489809 2.934040 16 C 3.610208 2.338424 3.610619 2.803387 3.144936 17 C 4.718660 1.343088 3.998914 4.128310 4.360627 18 C 5.634655 2.403332 3.561582 5.046334 5.314183 19 C 5.836014 3.590959 2.340164 4.873542 5.120592 20 C 5.123142 4.060934 1.350458 3.804173 4.059294 21 C 2.868388 4.870645 3.230866 2.398969 3.203999 22 C 1.742294 5.011689 4.644786 2.913013 3.868947 23 C 1.714274 6.001472 7.035592 4.523169 5.440920 24 C 2.542552 6.113018 6.605211 4.952456 5.915558 25 C 3.989083 7.098263 7.638268 6.409275 7.373840 26 C 4.705119 8.064000 8.986031 7.374993 8.331391 27 C 6.080357 9.112119 10.017939 8.709443 9.670721 28 C 6.766171 9.307319 9.884448 9.180406 10.144517 29 C 6.299505 8.495407 8.683327 8.434125 9.384233 30 C 4.982969 7.361892 7.477386 7.048902 7.998225 31 C 8.196998 10.550273 11.135426 10.608517 11.572078 32 H 7.362776 6.720649 5.450795 4.593380 3.650786 33 H 7.418097 7.265840 2.765451 4.940106 4.603232 34 H 3.020879 2.591360 4.491317 2.425980 2.778327 35 H 6.274960 2.662880 4.490537 6.025567 6.337818 36 H 3.733385 5.616200 3.004849 3.326092 4.055622 37 H 2.445907 6.601695 8.074297 5.293796 6.157397 38 H 4.432404 8.172570 9.342223 7.230552 8.160372 39 H 6.777058 9.925827 11.039210 9.501154 10.452920 40 H 7.123177 8.900034 8.808579 9.049961 9.979011 41 H 4.920200 6.863632 6.539453 6.602159 7.519548 42 H 5.271081 6.507949 2.255731 3.352236 3.524673 43 H 4.699051 6.964012 3.829169 2.596427 2.699481 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175142 6.619202 6.149930 0.000000 10 N 15.668691 14.236184 13.682728 7.618607 0.000000 11 C 1.354978 1.320950 2.090666 7.806644 15.402968 12 C 1.323061 2.200114 1.340256 7.189607 14.597790 13 C 3.609666 2.432576 1.452942 4.916536 12.379646 14 C 4.478741 2.870026 2.437647 3.778855 11.382431 15 C 4.913445 3.728943 3.282255 3.579516 10.929418 16 C 5.530362 4.205564 4.195341 3.980759 11.040844 17 C 6.108852 5.151349 5.125995 4.764288 11.229020 18 C 6.373857 5.821752 5.496598 5.025682 11.067493 19 C 5.639602 5.341306 4.740246 4.988484 11.295384 20 C 4.749656 4.256186 3.530704 4.471227 11.374421 21 C 5.772040 4.328660 3.757657 2.408993 9.955203 22 C 7.079470 5.392764 5.045892 1.301639 8.877445 23 C 9.190760 7.256624 7.183428 2.307229 7.767356 24 C 9.294692 7.566481 7.257186 1.377042 6.865471 25 C 10.620205 8.979683 8.586988 2.459619 5.389694 26 C 11.800615 10.040461 9.745576 3.737147 4.831700 27 C 13.033118 11.342323 10.983104 4.876843 3.509231 28 C 13.203840 11.689785 11.194428 5.074750 2.595180 29 C 12.168893 10.801829 10.209798 4.229919 3.509902 30 C 10.843288 9.428397 8.869439 2.846420 4.832565 31 C 14.561407 13.095684 12.565214 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556615 16.150017 33 H 2.150959 3.228113 2.128696 7.337063 14.521072 34 H 5.849676 4.197019 4.458630 4.079547 11.144112 35 H 7.404752 6.902260 6.580425 5.470574 10.793912 36 H 6.019957 4.874825 4.031711 2.575220 9.733845 37 H 10.052284 8.035295 8.076486 3.350153 7.730064 38 H 11.846853 9.955574 9.788741 4.091092 5.632998 39 H 13.944162 12.180118 11.881835 5.839021 3.491786 40 H 12.482371 11.275152 10.588612 4.862784 3.493093 41 H 10.065194 8.802950 8.150318 2.480580 5.648541 42 H 3.934049 3.307954 2.069108 4.966093 12.169244 43 H 4.155830 2.792444 2.085175 5.146357 12.506362 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054936 3.612944 1.517824 0.000000 15 C 4.648302 4.115875 2.694936 1.576180 0.000000 16 C 5.027083 5.030181 3.891594 2.589792 1.477062 17 C 5.737468 5.718895 4.986135 3.826821 2.449090 18 C 6.304439 5.854476 5.307238 4.375572 2.812551 19 C 5.799482 4.950663 4.520049 3.903512 2.440596 20 C 4.869296 3.899445 3.187470 2.689089 1.467800 21 C 5.471856 4.787244 2.599107 1.467585 1.586037 22 C 6.607361 6.172969 3.887438 2.619800 2.679880 23 C 8.505726 8.405343 6.089168 4.793029 4.887762 24 C 8.792847 8.376994 6.049975 4.835028 4.714233 25 C 10.190593 9.648028 7.335097 6.190038 5.939832 26 C 11.280831 10.866050 8.499033 7.333465 7.180805 27 C 12.570748 12.058852 9.709666 8.584823 8.346708 28 C 12.874722 12.167457 9.904984 8.852594 8.465627 29 C 11.940598 11.100756 8.933485 7.939710 7.450611 30 C 10.577299 9.797483 7.605013 6.570290 6.121301 31 C 14.269980 13.503946 11.266866 10.247660 9.819850 32 H 1.080236 3.137226 4.463162 4.871250 5.415295 33 H 3.151148 1.079553 2.875935 4.062152 4.426015 34 H 5.111415 5.455367 4.160073 2.758439 2.217991 35 H 7.357917 6.902326 6.352154 5.383925 3.811581 36 H 5.944012 4.883074 2.756833 2.175855 2.211829 37 H 9.280390 9.329731 7.031199 5.733943 5.865833 38 H 11.216993 10.979244 8.583622 7.387434 7.379616 39 H 13.424734 12.994862 10.614514 9.476344 9.296439 40 H 12.362264 11.380587 9.328285 8.420037 7.829739 41 H 9.898644 8.991828 6.910797 5.949482 5.391867 42 H 4.146412 2.666621 1.086123 2.177527 2.913917 43 H 3.904322 3.175803 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781831 2.387771 1.353005 0.000000 20 C 2.439716 2.728370 2.347077 1.338354 0.000000 21 C 2.639224 3.739880 4.070975 3.655343 2.644569 22 C 3.098704 4.144582 4.660775 4.595734 3.858132 23 C 4.749014 5.604996 6.334513 6.635184 6.124404 24 C 4.811378 5.542647 5.966596 6.145818 5.721614 25 C 6.043925 6.588888 6.820137 7.023050 6.761736 26 C 7.161128 7.706976 8.047620 8.346255 8.090295 27 C 8.347410 8.780907 8.986853 9.287707 9.134567 28 C 8.575545 8.889777 8.868561 9.090836 9.046393 29 C 7.677545 7.950147 7.780140 7.900375 7.887782 30 C 6.370675 6.748897 6.679421 6.776545 6.657922 31 C 9.930800 10.168161 10.061374 10.287553 10.318151 32 H 5.552588 6.185621 6.878974 6.532075 5.709922 33 H 5.514310 6.117226 6.007254 4.923593 3.922177 34 H 1.082048 2.112146 3.396917 3.863788 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478093 4.393595 4.389315 3.711926 2.709434 37 H 5.579443 6.380692 7.197282 7.603396 7.135745 38 H 7.264155 7.900896 8.421322 8.772899 8.435985 39 H 9.232928 9.676674 9.953515 10.304657 10.143013 40 H 8.135251 8.303387 7.946487 7.991524 8.076109 41 H 5.778196 6.116094 5.891794 5.864523 5.767054 42 H 4.308444 5.250512 5.277287 4.279118 2.972929 43 H 4.677027 5.874028 6.294268 5.557453 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093731 4.721150 3.028613 2.508382 1.400587 27 C 7.279500 5.973867 4.409862 3.779599 2.421906 28 C 7.451411 6.309434 5.209330 4.270313 2.794514 29 C 6.492423 5.521798 4.950465 3.765376 2.422025 30 C 5.132780 4.136957 3.768385 2.486257 1.400036 31 C 8.829590 7.727411 6.620466 5.705549 4.229765 32 H 6.297053 7.320484 9.048919 9.455290 10.881061 33 H 5.004230 6.457186 8.793353 8.604238 9.780485 34 H 2.955115 3.066140 4.302755 4.668314 5.993393 35 H 4.916764 5.316843 6.744192 6.290516 6.954534 36 H 1.085129 2.129935 4.480062 3.913375 4.952068 37 H 4.931858 3.482863 1.080094 2.211294 2.943432 38 H 6.288305 4.840440 2.737650 2.738090 2.162679 39 H 8.220289 6.865252 5.071068 4.653252 3.404501 40 H 6.953437 6.157565 5.889789 4.632796 3.404733 41 H 4.484249 3.744119 4.035081 2.678957 2.147580 42 H 2.758803 4.154204 6.486341 6.218801 7.371957 43 H 3.081958 4.118641 6.094776 6.157278 7.448111 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914068 13.229630 13.601005 12.716228 11.343627 33 H 11.051735 12.176303 12.170686 11.035443 9.787393 34 H 6.966128 8.225418 8.627683 7.874473 6.548915 35 H 8.135632 8.953966 8.743135 7.664117 6.696306 36 H 6.254270 7.324231 7.326301 6.256859 4.969272 37 H 2.922794 4.252808 5.282598 5.303604 4.304179 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407723 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612763 9.734917 9.782103 8.715240 7.447431 43 H 8.515121 9.743162 10.027372 9.145590 7.828178 31 32 33 34 35 31 C 0.000000 32 H 15.008765 0.000000 33 H 13.459424 4.166778 0.000000 34 H 10.014427 5.505079 6.080289 0.000000 35 H 9.845626 7.895444 7.002102 4.191046 0.000000 36 H 8.644353 6.866968 4.866058 3.964621 5.170752 37 H 6.622282 9.745364 9.771664 5.007314 7.547382 38 H 4.583020 11.782022 11.258114 6.909671 8.579307 39 H 2.675573 14.046862 13.148571 9.030512 9.907969 40 H 2.676266 13.178776 11.221738 8.456018 7.752508 41 H 4.596075 10.709161 8.915613 6.111909 5.939125 42 H 11.090733 5.195540 2.573252 4.784619 6.269206 43 H 11.391950 4.810912 3.530581 4.754608 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591028 2.279967 0.000000 39 H 8.313201 4.706324 2.453947 0.000000 40 H 6.588425 6.321200 4.956458 4.302971 0.000000 41 H 4.192319 4.776085 4.296114 4.955310 2.475529 42 H 2.492069 7.491970 8.824279 10.689304 8.995024 43 H 3.226169 6.971174 8.516638 10.593763 9.603795 41 42 43 41 H 0.000000 42 H 6.655234 0.000000 43 H 7.230289 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257194 0.0643491 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7263048316 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6921611368 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000002 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3015. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2296 1540. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3015. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3243 239. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001389 -0.000000277 -0.000000090 2 9 -0.000000158 -0.000001718 0.000000005 3 9 -0.000001337 0.000001124 0.000000171 4 8 0.000001165 0.000000548 -0.000000104 5 1 0.000001259 0.000000817 -0.000000046 6 7 0.000000076 0.000002069 -0.000000022 7 7 0.000001019 0.000001546 -0.000000001 8 7 0.000000293 0.000001717 -0.000000032 9 7 -0.000000011 -0.000000088 -0.000000015 10 7 -0.000001191 -0.000001883 0.000000134 11 6 0.000000743 0.000001592 -0.000000027 12 6 -0.000000120 0.000002067 0.000000173 13 6 0.000000383 0.000001735 -0.000000098 14 6 0.000000404 0.000000849 -0.000000003 15 6 -0.000000259 0.000000423 -0.000000083 16 6 0.000000050 -0.000000524 -0.000000001 17 6 -0.000000576 -0.000001072 0.000000030 18 6 -0.000001319 -0.000001046 0.000000087 19 6 -0.000001287 -0.000000067 0.000000110 20 6 -0.000000971 0.000000393 0.000000043 21 6 0.000000055 0.000000585 0.000000076 22 6 0.000000375 0.000000022 -0.000000034 23 6 0.000001227 -0.000000721 -0.000000113 24 6 0.000000467 -0.000000606 -0.000000065 25 6 0.000000151 -0.000000857 -0.000000036 26 6 0.000000615 -0.000001229 -0.000000018 27 6 0.000000309 -0.000001345 0.000000013 28 6 -0.000000577 -0.000001391 0.000000129 29 6 -0.000001094 -0.000001141 0.000000141 30 6 -0.000000688 -0.000000761 0.000000049 31 6 -0.000000747 -0.000001863 -0.000000292 32 1 0.000001148 0.000001440 -0.000000080 33 1 -0.000000659 0.000002415 0.000000084 34 1 0.000000640 -0.000000673 -0.000000039 35 1 -0.000001702 -0.000001366 0.000000068 36 1 -0.000000402 0.000000937 0.000000054 37 1 0.000001663 -0.000001062 -0.000000144 38 1 0.000001265 -0.000001309 -0.000000109 39 1 0.000000677 -0.000001772 -0.000000094 40 1 -0.000001648 -0.000001013 0.000000072 41 1 -0.000001041 -0.000000513 0.000000045 42 1 -0.000000288 0.000001940 0.000000075 43 1 0.000000701 0.000002078 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002415 RMS 0.000000904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000071 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 86 DE= -5.18D-11 DEPred=-3.35D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00164 0.00268 0.00412 0.00929 0.01081 Eigenvalues --- 0.01235 0.01360 0.01510 0.01604 0.01805 Eigenvalues --- 0.01888 0.01896 0.01979 0.02031 0.02098 Eigenvalues --- 0.02103 0.02117 0.02152 0.02159 0.02188 Eigenvalues --- 0.02204 0.02213 0.02231 0.02277 0.02368 Eigenvalues --- 0.02476 0.02519 0.02559 0.02569 0.02720 Eigenvalues --- 0.02883 0.03334 0.04608 0.05365 0.05427 Eigenvalues --- 0.05704 0.06138 0.06525 0.07010 0.07234 Eigenvalues --- 0.07520 0.08350 0.09044 0.10229 0.12321 Eigenvalues --- 0.13040 0.14816 0.15782 0.15896 0.15960 Eigenvalues --- 0.15999 0.16002 0.16008 0.16019 0.16148 Eigenvalues --- 0.16640 0.17621 0.18592 0.20159 0.20982 Eigenvalues --- 0.22019 0.22302 0.22840 0.22973 0.23875 Eigenvalues --- 0.23912 0.24366 0.24454 0.24803 0.24984 Eigenvalues --- 0.25011 0.25483 0.25878 0.26015 0.27712 Eigenvalues --- 0.29103 0.29821 0.30483 0.30939 0.32293 Eigenvalues --- 0.32931 0.33304 0.34250 0.34884 0.35013 Eigenvalues --- 0.35081 0.35166 0.35283 0.35376 0.35417 Eigenvalues --- 0.35448 0.35477 0.35609 0.35724 0.35802 Eigenvalues --- 0.35986 0.36054 0.36673 0.40371 0.41524 Eigenvalues --- 0.42336 0.42558 0.44196 0.45810 0.46348 Eigenvalues --- 0.46660 0.47895 0.48504 0.48750 0.50136 Eigenvalues --- 0.50438 0.51122 0.52100 0.52558 0.53438 Eigenvalues --- 0.55430 0.56748 0.57547 0.58242 0.62662 Eigenvalues --- 0.64486 0.67904 1.28385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.10709855D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54327 0.45673 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 0.00000 0.00000 3.23951 R3 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 0.00000 -0.00000 0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 0.00000 2.56054 R8 2.50022 0.00000 0.00000 -0.00000 0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 -0.00000 0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 -0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05247 0.00000 -0.00000 0.00000 0.00000 2.05247 R20 2.06517 -0.00000 0.00000 -0.00000 0.00000 2.06517 R21 2.97855 0.00000 0.00000 -0.00000 0.00000 2.97855 R22 2.77333 0.00000 -0.00000 0.00000 0.00000 2.77333 R23 2.79124 0.00000 -0.00000 0.00000 0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 0.00000 0.00000 2.77374 R25 2.99718 0.00000 0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 -0.00000 0.00000 0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 0.00000 -0.00000 0.00000 2.05740 R31 2.52912 -0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 0.00000 -0.00000 0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 0.00000 -0.00000 2.64568 R39 2.61820 -0.00000 0.00000 -0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 0.00000 -0.00000 0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 0.00000 -0.00000 0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 0.00000 -0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94943 A9 2.00039 -0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 -0.00000 0.00000 0.00000 2.15890 A11 2.12389 0.00000 0.00000 -0.00000 0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 0.00000 -0.00000 0.00000 2.21286 A14 2.14411 0.00000 -0.00000 0.00000 -0.00000 2.14411 A15 1.92439 -0.00000 -0.00000 0.00000 0.00000 1.92439 A16 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 -0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 0.00000 -0.00000 1.96232 A19 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 0.00000 1.90564 A21 1.97542 -0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 -0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11434 -0.00000 -0.00000 0.00000 -0.00000 2.11434 A25 2.11269 0.00000 -0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 -0.00000 0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 0.00000 -0.00000 2.16552 A28 1.95272 0.00000 0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07615 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09810 A32 2.08312 0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 -0.00000 0.00000 -0.00000 2.10185 A34 2.10759 0.00000 -0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 0.00000 0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 0.00000 0.00000 2.16626 A40 2.11885 -0.00000 -0.00000 0.00000 0.00000 2.11885 A41 2.05895 -0.00000 -0.00000 0.00000 0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 -0.00000 0.00000 0.00000 2.02696 A46 2.12945 0.00000 -0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 -0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94661 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24897 A55 1.99704 0.00000 -0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 -0.00000 0.00000 0.00000 2.08788 A60 2.07706 -0.00000 0.00000 0.00000 0.00000 2.07706 A61 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 0.00000 -0.00000 0.00000 2.08860 A65 2.09908 -0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 -0.00000 0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 -0.00000 -0.00000 3.13244 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84933 0.00000 0.00000 -0.00001 -0.00000 -0.84933 D6 1.68033 -0.00000 0.00000 -0.00000 -0.00000 1.68033 D7 2.90252 -0.00000 0.00000 -0.00000 -0.00000 2.90251 D8 -0.00796 0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 -0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 -0.00000 0.00000 0.00000 3.11801 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 -0.00000 0.00000 0.00000 3.13527 D18 -3.11981 0.00000 0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 -0.00000 -0.00000 -0.00000 0.01966 D20 -0.84167 0.00000 -0.00000 0.00001 0.00001 -0.84167 D21 -2.99533 0.00000 -0.00000 0.00001 0.00001 -2.99532 D22 1.21491 0.00000 -0.00000 0.00001 0.00001 1.21492 D23 2.27160 0.00000 -0.00000 0.00001 0.00001 2.27161 D24 0.11795 0.00000 -0.00000 0.00001 0.00001 0.11796 D25 -1.95500 -0.00000 -0.00000 0.00001 0.00001 -1.95499 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 -0.00000 0.00000 -3.13482 D30 1.17677 0.00000 -0.00000 0.00000 0.00000 1.17677 D31 -1.31006 0.00000 0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61581 0.00000 0.00000 -0.00000 0.00000 -2.61581 D33 -2.99542 -0.00000 -0.00000 0.00000 -0.00000 -2.99542 D34 0.80093 0.00000 0.00000 -0.00000 -0.00000 0.80093 D35 -0.50482 0.00000 0.00000 -0.00000 0.00000 -0.50482 D36 -0.89807 0.00000 -0.00000 0.00000 -0.00000 -0.89807 D37 2.89829 0.00000 0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 0.00000 0.00000 -0.00000 0.00000 1.59253 D39 -0.03306 -0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 -0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 -0.00000 0.00000 0.00000 0.00000 2.44363 D42 -0.10715 -0.00000 0.00000 0.00000 0.00000 -0.10715 D43 0.08074 0.00000 -0.00000 -0.00000 -0.00000 0.08073 D44 2.67714 0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 0.00000 -0.00000 -2.39861 D46 0.19780 0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 0.00000 0.00000 -0.00000 0.00000 -2.87879 D48 0.27920 0.00000 0.00000 -0.00000 0.00000 0.27921 D49 -0.25760 0.00000 0.00000 -0.00000 -0.00000 -0.25760 D50 2.90040 0.00000 0.00000 -0.00000 0.00000 2.90040 D51 2.30481 0.00000 0.00001 -0.00000 0.00000 2.30481 D52 -0.82038 0.00000 0.00001 -0.00000 0.00000 -0.82037 D53 0.02712 -0.00000 -0.00001 0.00001 -0.00000 0.02712 D54 3.06911 -0.00000 -0.00001 0.00000 -0.00000 3.06911 D55 -2.54457 -0.00000 -0.00001 0.00001 0.00000 -2.54457 D56 0.49742 -0.00000 -0.00000 0.00000 -0.00000 0.49742 D57 1.18260 0.00000 -0.00001 0.00001 0.00000 1.18260 D58 -2.05860 0.00000 -0.00001 0.00000 -0.00000 -2.05860 D59 -0.23421 0.00000 -0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 0.00000 -0.00000 0.00000 -0.00000 -2.57215 D61 2.28111 0.00000 -0.00000 0.00000 0.00000 2.28111 D62 -0.05682 0.00000 0.00000 0.00000 0.00000 -0.05682 D63 3.12940 -0.00000 -0.00000 0.00000 0.00000 3.12940 D64 -0.20668 0.00000 -0.00000 0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 -0.00000 -0.00000 2.91833 D67 -2.84725 0.00000 -0.00000 0.00000 0.00000 -2.84725 D68 0.46481 -0.00000 -0.00000 0.00000 0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 0.00000 0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 0.00000 0.00000 -0.00000 -0.00000 2.70798 D73 2.79025 0.00000 0.00000 -0.00001 -0.00000 2.79025 D74 -0.24871 0.00000 0.00000 -0.00000 0.00000 -0.24871 D75 -0.05474 0.00000 0.00001 0.00001 0.00002 -0.05472 D76 3.07018 0.00000 0.00001 0.00000 0.00001 3.07020 D77 1.28107 0.00000 0.00001 0.00001 0.00002 1.28108 D78 -1.87719 0.00000 0.00001 0.00000 0.00001 -1.87718 D79 -2.67218 0.00000 0.00001 0.00001 0.00002 -2.67216 D80 0.45274 0.00000 0.00001 0.00001 0.00001 0.45276 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 -0.00000 0.00000 -0.00000 3.13898 D83 -3.12191 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95251 0.00000 0.00001 0.00001 0.00001 -2.95249 D86 0.18966 0.00000 0.00001 0.00001 0.00001 0.18967 D87 0.19963 0.00000 0.00001 0.00001 0.00001 0.19965 D88 -2.94139 0.00000 0.00001 0.00001 0.00001 -2.94137 D89 -3.13206 0.00000 0.00000 -0.00000 0.00000 -3.13206 D90 0.02180 0.00000 0.00000 0.00000 0.00000 0.02180 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12036 D93 3.13405 -0.00000 -0.00000 0.00000 -0.00000 3.13405 D94 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D102 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00438 -0.00000 -0.00000 -0.00000 -0.00000 -0.00438 D105 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 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 0.000018 0.000004 NO Predicted change in Energy=-2.287822D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721871 5.243733 7.310646 2 9 0 -1.084167 8.017517 3.886678 3 9 0 3.938023 9.708399 4.055876 4 8 0 3.114082 5.633784 4.849446 5 1 0 3.284105 5.418554 3.910698 6 7 0 5.212998 7.482202 0.928315 7 7 0 4.354715 6.046534 2.436304 8 7 0 4.959629 7.083847 3.063261 9 7 0 2.065449 7.505607 8.473205 10 7 0 -0.534472 9.408746 15.376947 11 6 0 4.530727 6.334525 1.159201 12 6 0 5.460289 7.926961 2.149596 13 6 0 4.959983 7.156812 4.514370 14 6 0 3.561073 6.918524 5.052943 15 6 0 2.448769 8.030812 4.953246 16 6 0 1.090579 7.559663 4.614054 17 6 0 0.150207 8.435746 4.211164 18 6 0 0.392235 9.854553 4.357360 19 6 0 1.681748 10.263505 4.334162 20 6 0 2.691197 9.395240 4.469512 21 6 0 3.116241 7.540154 6.305743 22 6 0 2.335019 6.873574 7.367705 23 6 0 1.062651 5.467354 8.877222 24 6 0 1.343745 6.721189 9.345030 25 6 0 0.941891 7.282058 10.649755 26 6 0 0.408261 6.470586 11.658911 27 6 0 0.024785 7.012429 12.875029 28 6 0 0.177340 8.385453 13.100732 29 6 0 0.715984 9.205970 12.103623 30 6 0 1.093860 8.652894 10.890199 31 6 0 -0.216247 8.951391 14.359600 32 1 0 4.154001 5.693313 0.375726 33 1 0 5.983939 8.833260 2.413885 34 1 0 0.855408 6.507601 4.707257 35 1 0 -0.445313 10.491088 4.637841 36 1 0 3.761092 8.312996 6.711191 37 1 0 0.503719 4.675683 9.354145 38 1 0 0.298490 5.402881 11.505270 39 1 0 -0.386103 6.376938 13.651057 40 1 0 0.834778 10.268850 12.280647 41 1 0 1.511384 9.282096 10.113446 42 1 0 5.357506 8.124311 4.806917 43 1 0 5.603526 6.368664 4.913089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224106 0.000000 3 F 5.952991 5.301896 0.000000 4 O 2.854452 4.922844 4.232153 0.000000 5 H 3.745769 5.083010 4.341826 0.977998 0.000000 6 N 7.611364 6.978020 4.045139 4.816365 4.107783 7 N 5.597819 5.964042 4.025655 2.744593 1.927279 8 N 5.648838 6.170674 2.986173 2.949437 2.509727 9 N 2.566254 5.587339 5.279359 4.211292 5.163079 10 N 9.354337 11.587233 12.176193 11.763952 12.727059 11 C 6.849801 6.465186 4.486095 4.014452 3.156549 12 C 6.914616 6.771673 3.020714 4.248828 3.758904 13 C 4.686619 6.137308 2.786613 2.416452 2.488881 14 C 3.359287 4.913880 2.986576 1.375416 1.905609 15 C 3.722032 3.690445 2.416081 2.489810 2.934039 16 C 3.610217 2.338424 3.610618 2.803387 3.144935 17 C 4.718672 1.343088 3.998914 4.128310 4.360624 18 C 5.634668 2.403332 3.561582 5.046334 5.314180 19 C 5.836024 3.590959 2.340163 4.873542 5.120588 20 C 5.123149 4.060935 1.350458 3.804173 4.059292 21 C 2.868388 4.870644 3.230869 2.398969 3.203999 22 C 1.742294 5.011685 4.644789 2.913013 3.868946 23 C 1.714274 6.001473 7.035596 4.523168 5.440919 24 C 2.542552 6.113005 6.605214 4.952456 5.915557 25 C 3.989083 7.098241 7.638271 6.409275 7.373839 26 C 4.705119 8.063991 8.986034 7.374993 8.331390 27 C 6.080357 9.112103 10.017942 8.709443 9.670721 28 C 6.766171 9.307286 9.884450 9.180406 10.144516 29 C 6.299505 8.495361 8.683330 8.434126 9.384231 30 C 4.982968 7.361849 7.477388 7.048902 7.998223 31 C 8.196998 10.550237 11.135428 10.608517 11.572077 32 H 7.362778 6.720648 5.450786 4.593381 3.650786 33 H 7.418099 7.265857 2.765461 4.940109 4.603234 34 H 3.020887 2.591360 4.491316 2.425980 2.778327 35 H 6.274975 2.662880 4.490537 6.025568 6.337815 36 H 3.733382 5.616200 3.004855 3.326093 4.055622 37 H 2.445907 6.601699 8.074301 5.293795 6.157396 38 H 4.432404 8.172576 9.342225 7.230551 8.160372 39 H 6.777058 9.925820 11.039212 9.501154 10.452919 40 H 7.123176 8.899976 8.808581 9.049962 9.979009 41 H 4.920199 6.863576 6.539455 6.602160 7.519546 42 H 5.271075 6.507949 2.255732 3.352236 3.524673 43 H 4.699042 6.964012 3.829170 2.596427 2.699483 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175144 6.619200 6.149931 0.000000 10 N 15.668693 14.236182 13.682732 7.618608 0.000000 11 C 1.354978 1.320950 2.090666 7.806643 15.402966 12 C 1.323061 2.200113 1.340256 7.189611 14.597796 13 C 3.609666 2.432576 1.452942 4.916539 12.379653 14 C 4.478744 2.870024 2.437647 3.778856 11.382432 15 C 4.913451 3.728939 3.282255 3.579509 10.929409 16 C 5.530371 4.205560 4.195343 3.980746 11.040823 17 C 6.108862 5.151344 5.125997 4.764274 11.228991 18 C 6.373865 5.821745 5.496598 5.025671 11.067467 19 C 5.639607 5.341297 4.740244 4.988478 11.295369 20 C 4.749660 4.256179 3.530703 4.471223 11.374413 21 C 5.772043 4.328658 3.757656 2.408994 9.955204 22 C 7.079473 5.392762 5.045892 1.301639 8.877445 23 C 9.190763 7.256622 7.183427 2.307229 7.767355 24 C 9.294695 7.566479 7.257186 1.377042 6.865470 25 C 10.620208 8.979681 8.586990 2.459619 5.389693 26 C 11.800617 10.040459 9.745575 3.737146 4.831699 27 C 13.033120 11.342321 10.983104 4.876842 3.509230 28 C 13.203842 11.689783 11.194431 5.074750 2.595180 29 C 12.168896 10.801827 10.209803 4.229921 3.509901 30 C 10.843291 9.428395 8.869444 2.846421 4.832565 31 C 14.561409 13.095682 12.565217 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556613 16.150011 33 H 2.150959 3.228113 2.128696 7.337069 14.521083 34 H 5.849687 4.197018 4.458633 4.079532 11.144088 35 H 7.404759 6.902253 6.580424 5.470562 10.793879 36 H 6.019959 4.874823 4.031710 2.575224 9.733852 37 H 10.052287 8.035293 8.076485 3.350153 7.730062 38 H 11.846854 9.955571 9.788737 4.091090 5.632998 39 H 13.944164 12.180116 11.881834 5.839020 3.491786 40 H 12.482374 11.275150 10.588619 4.862786 3.493093 41 H 10.065197 8.802948 8.150324 2.480583 5.648541 42 H 3.934049 3.307953 2.069108 4.966096 12.169253 43 H 4.155828 2.792448 2.085175 5.146363 12.506375 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612948 1.517824 0.000000 15 C 4.648302 4.115882 2.694936 1.576180 0.000000 16 C 5.027085 5.030191 3.891594 2.589792 1.477062 17 C 5.737469 5.718906 4.986135 3.826821 2.449091 18 C 6.304437 5.854486 5.307238 4.375572 2.812551 19 C 5.799478 4.950670 4.520049 3.903512 2.440595 20 C 4.869292 3.899451 3.187469 2.689089 1.467800 21 C 5.471856 4.787247 2.599106 1.467585 1.586036 22 C 6.607361 6.172973 3.887438 2.619800 2.679879 23 C 8.505726 8.405345 6.089166 4.793028 4.887763 24 C 8.792847 8.376997 6.049977 4.835028 4.714229 25 C 10.190592 9.648032 7.335100 6.190038 5.939826 26 C 11.280831 10.866052 8.499032 7.333463 7.180802 27 C 12.570747 12.058855 9.709667 8.584823 8.346703 28 C 12.874721 12.167462 9.904990 8.852595 8.465618 29 C 11.940596 11.100763 8.933495 7.939712 7.450600 30 C 10.577297 9.797491 7.605022 6.570292 6.121289 31 C 14.269978 13.503952 11.266873 10.247661 9.819841 32 H 1.080236 3.137227 4.463162 4.871249 5.415294 33 H 3.151148 1.079554 2.875935 4.062157 4.426026 34 H 5.111421 5.455377 4.160074 2.758438 2.217991 35 H 7.357916 6.902336 6.352154 5.383925 3.811581 36 H 5.944012 4.883077 2.756832 2.175855 2.211829 37 H 9.280391 9.329733 7.031196 5.733942 5.865835 38 H 11.216993 10.979243 8.583616 7.387431 7.379616 39 H 13.424734 12.994863 10.614513 9.476343 9.296436 40 H 12.362262 11.380597 9.328299 8.420040 7.829725 41 H 9.898641 8.991837 6.910811 5.949486 5.391852 42 H 4.146412 2.666620 1.086123 2.177527 2.913916 43 H 3.904323 3.175799 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412487 1.446708 0.000000 19 C 2.781830 2.387771 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639223 3.739880 4.070976 3.655344 2.644570 22 C 3.098700 4.144579 4.660775 4.595735 3.858133 23 C 4.749014 5.604998 6.334518 6.635189 6.124407 24 C 4.811368 5.542637 5.966589 6.145815 5.721613 25 C 6.043911 6.588871 6.820123 7.023043 6.761732 26 C 7.161121 7.706970 8.047617 8.346254 8.090295 27 C 8.347400 8.780895 8.986844 9.287703 9.134564 28 C 8.575526 8.889752 8.868539 9.090824 9.046387 29 C 7.677519 7.950111 7.780107 7.900355 7.887772 30 C 6.370649 6.748863 6.679390 6.776526 6.657912 31 C 9.930779 10.168134 10.061349 10.287538 10.318143 32 H 5.552589 6.185619 6.878969 6.532068 5.709917 33 H 5.514323 6.117242 6.007270 4.923608 3.922190 34 H 1.082048 2.112146 3.396917 3.863788 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478093 4.393596 4.389318 3.711930 2.709438 37 H 5.579445 6.380697 7.197290 7.603403 7.135750 38 H 7.264157 7.900901 8.421329 8.772905 8.435987 39 H 9.232922 9.676668 9.953513 10.304657 10.143013 40 H 8.135219 8.303341 7.946443 7.991497 8.076096 41 H 5.778162 6.116048 5.891750 5.864496 5.767040 42 H 4.308444 5.250512 5.277287 4.279118 2.972929 43 H 4.677027 5.874028 6.294268 5.557453 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612439 2.217129 1.367465 0.000000 25 C 4.864653 3.588804 2.539608 1.475930 0.000000 26 C 6.093730 4.721149 3.028613 2.508382 1.400587 27 C 7.279500 5.973867 4.409862 3.779599 2.421906 28 C 7.451412 6.309434 5.209329 4.270313 2.794513 29 C 6.492426 5.521799 4.950464 3.765376 2.422025 30 C 5.132782 4.136958 3.768384 2.486257 1.400036 31 C 8.829591 7.727411 6.620465 5.705549 4.229764 32 H 6.297053 7.320484 9.048919 9.455289 10.881059 33 H 5.004235 6.457191 8.793357 8.604244 9.780492 34 H 2.955113 3.066133 4.302751 4.668301 5.993375 35 H 4.916764 5.316842 6.744198 6.290508 6.954518 36 H 1.085129 2.129936 4.480062 3.913378 4.952072 37 H 4.931858 3.482863 1.080094 2.211294 2.943432 38 H 6.288302 4.840438 2.737652 2.738089 2.162679 39 H 8.220287 6.865251 5.071068 4.653252 3.404501 40 H 6.953441 6.157566 5.889788 4.632796 3.404733 41 H 4.484253 3.744121 4.035079 2.678957 2.147580 42 H 2.758802 4.154203 6.486338 6.218802 7.371961 43 H 3.081957 4.118641 6.094772 6.157280 7.448118 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914067 13.229629 13.601001 12.716222 11.343621 33 H 11.051738 12.176308 12.170695 11.035456 9.787405 34 H 6.966119 8.225405 8.627661 7.874444 6.548887 35 H 8.135629 8.953956 8.743107 7.664075 6.696267 36 H 6.254269 7.324231 7.326306 6.256869 4.969283 37 H 2.922796 4.252808 5.282596 5.303601 4.304176 38 H 1.084274 2.131150 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612761 9.734918 9.782110 8.715253 7.447443 43 H 8.515120 9.743165 10.027383 9.145608 7.828195 31 32 33 34 35 31 C 0.000000 32 H 15.008760 0.000000 33 H 13.459434 4.166778 0.000000 34 H 10.014404 5.505083 6.080302 0.000000 35 H 9.845595 7.895439 7.002118 4.191046 0.000000 36 H 8.644359 6.866967 4.866062 3.964619 5.170755 37 H 6.622281 9.745365 9.771666 5.007312 7.547391 38 H 4.583020 11.782023 11.258113 6.909670 8.579317 39 H 2.675573 14.046861 13.148573 9.030503 9.907967 40 H 2.676266 13.178769 11.221755 8.455984 7.752452 41 H 4.596075 10.709154 8.915629 6.111874 5.939072 42 H 11.090741 5.195540 2.573252 4.784619 6.269205 43 H 11.391962 4.810914 3.530576 4.754608 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552092 0.000000 38 H 6.591022 2.279972 0.000000 39 H 8.313200 4.706326 2.453947 0.000000 40 H 6.588439 6.321197 4.956458 4.302970 0.000000 41 H 4.192336 4.776082 4.296114 4.955309 2.475529 42 H 2.492067 7.491967 8.824271 10.689302 8.995041 43 H 3.226168 6.971169 8.516630 10.593762 9.603818 41 42 43 41 H 0.000000 42 H 6.655251 0.000000 43 H 7.230312 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257199 0.0643492 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7265536043 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6924099033 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000000 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1772. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3327 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1772. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2819 1254. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001326 -0.000000219 -0.000000125 2 9 -0.000000277 -0.000001765 -0.000000047 3 9 -0.000001124 0.000001169 0.000000133 4 8 0.000001098 0.000000595 -0.000000018 5 1 0.000001297 0.000000763 -0.000000142 6 7 0.000000114 0.000002004 0.000000040 7 7 0.000000899 0.000001377 -0.000000023 8 7 0.000000372 0.000001765 0.000000004 9 7 0.000000085 -0.000000150 0.000000015 10 7 -0.000001117 -0.000001940 0.000000054 11 6 0.000000865 0.000001698 -0.000000040 12 6 -0.000000190 0.000002161 -0.000000027 13 6 0.000000214 0.000001658 0.000000057 14 6 0.000000559 0.000001218 0.000000030 15 6 -0.000000365 -0.000000006 -0.000000063 16 6 0.000000098 -0.000000527 0.000000002 17 6 -0.000000361 -0.000000907 0.000000055 18 6 -0.000001341 -0.000000982 0.000000116 19 6 -0.000001568 -0.000000069 0.000000144 20 6 -0.000001005 0.000000336 0.000000065 21 6 -0.000000045 0.000000498 0.000000074 22 6 0.000000472 0.000000088 -0.000000077 23 6 0.000001138 -0.000000757 -0.000000097 24 6 0.000000516 -0.000000553 -0.000000051 25 6 0.000000124 -0.000000893 -0.000000017 26 6 0.000000551 -0.000001241 -0.000000048 27 6 0.000000249 -0.000001537 -0.000000088 28 6 -0.000000514 -0.000001387 0.000000037 29 6 -0.000000945 -0.000001074 0.000000058 30 6 -0.000000635 -0.000000745 0.000000045 31 6 -0.000000886 -0.000001703 0.000000028 32 1 0.000001181 0.000001443 -0.000000042 33 1 -0.000000679 0.000002403 0.000000085 34 1 0.000000654 -0.000000629 -0.000000068 35 1 -0.000001623 -0.000001412 0.000000070 36 1 -0.000000448 0.000000954 0.000000007 37 1 0.000001647 -0.000001074 -0.000000146 38 1 0.000001178 -0.000001267 -0.000000132 39 1 0.000000598 -0.000001774 -0.000000092 40 1 -0.000001565 -0.000001010 0.000000112 41 1 -0.000000987 -0.000000524 0.000000082 42 1 -0.000000271 0.000001939 0.000000049 43 1 0.000000712 0.000002078 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002403 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 0.000000201 RMS 0.000000055 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 87 DE= 9.55D-12 DEPred=-2.29D-11 R=-4.17D-01 Trust test=-4.17D-01 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00140 0.00174 0.00301 0.01026 0.01080 Eigenvalues --- 0.01220 0.01436 0.01517 0.01598 0.01804 Eigenvalues --- 0.01889 0.01896 0.02008 0.02047 0.02098 Eigenvalues --- 0.02103 0.02152 0.02158 0.02187 0.02189 Eigenvalues --- 0.02205 0.02212 0.02231 0.02279 0.02389 Eigenvalues --- 0.02473 0.02521 0.02545 0.02589 0.02740 Eigenvalues --- 0.02870 0.03328 0.05085 0.05388 0.05442 Eigenvalues --- 0.05668 0.06140 0.06539 0.07022 0.07295 Eigenvalues --- 0.07851 0.08358 0.09139 0.10227 0.12251 Eigenvalues --- 0.13093 0.15268 0.15830 0.15952 0.15978 Eigenvalues --- 0.16001 0.16009 0.16017 0.16031 0.16149 Eigenvalues --- 0.16620 0.17721 0.18624 0.20114 0.20957 Eigenvalues --- 0.22030 0.22502 0.22853 0.22974 0.23906 Eigenvalues --- 0.23929 0.24384 0.24744 0.24813 0.24991 Eigenvalues --- 0.25025 0.25509 0.25875 0.26016 0.28041 Eigenvalues --- 0.28975 0.30305 0.30676 0.30861 0.32432 Eigenvalues --- 0.32696 0.33336 0.34415 0.34892 0.35041 Eigenvalues --- 0.35137 0.35185 0.35290 0.35381 0.35415 Eigenvalues --- 0.35467 0.35475 0.35626 0.35713 0.35801 Eigenvalues --- 0.35987 0.36064 0.36509 0.40496 0.41655 Eigenvalues --- 0.42381 0.42559 0.44239 0.45824 0.46649 Eigenvalues --- 0.46800 0.47927 0.48505 0.49086 0.50221 Eigenvalues --- 0.50929 0.51399 0.52222 0.52606 0.53442 Eigenvalues --- 0.55688 0.56785 0.57546 0.58353 0.62659 Eigenvalues --- 0.64503 0.67687 1.28477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-8.16038756D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53171 0.46829 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 0.00000 0.00000 2.50022 R9 2.55987 0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 0.00000 0.00000 2.86827 R19 2.05247 0.00000 -0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 -0.00000 0.00000 0.00000 2.97855 R22 2.77333 -0.00000 -0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 -0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 -0.00000 0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 -0.00000 0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 -0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94943 0.00000 0.00000 -0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 0.00000 -0.00000 2.12389 A12 1.92621 0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 0.00000 -0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 -0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07615 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09810 0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 0.00000 -0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 -0.00000 -0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 0.00000 -0.00000 -0.00000 -0.00000 2.05894 A42 2.11175 0.00000 0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 -0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 -0.00000 0.00000 2.12945 A47 1.92664 0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94661 -0.00000 -0.00000 0.00000 -0.00000 1.94661 A49 1.99233 -0.00000 -0.00000 0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24897 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 -0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 -0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 0.00000 -0.00000 2.08788 A60 2.07706 0.00000 -0.00000 -0.00000 -0.00000 2.07706 A61 2.10750 -0.00000 0.00000 -0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 -0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 0.00000 -0.00000 2.07312 A64 2.08860 0.00000 -0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09703 0.00000 -0.00000 0.00000 -0.00000 2.09703 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 0.00000 -0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 -0.00000 0.00000 0.00667 D2 3.13244 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84933 -0.00000 0.00000 0.00000 0.00001 -0.84933 D6 1.68033 0.00000 0.00000 0.00000 0.00000 1.68033 D7 2.90251 0.00000 0.00000 0.00000 0.00000 2.90252 D8 -0.00796 0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11801 0.00000 -0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01966 -0.00000 0.00000 0.00000 0.00000 0.01967 D20 -0.84167 -0.00000 -0.00000 -0.00001 -0.00001 -0.84167 D21 -2.99532 -0.00000 -0.00000 -0.00001 -0.00001 -2.99533 D22 1.21492 -0.00000 -0.00000 -0.00001 -0.00001 1.21491 D23 2.27161 -0.00000 -0.00001 -0.00001 -0.00001 2.27160 D24 0.11796 -0.00000 -0.00001 -0.00001 -0.00001 0.11794 D25 -1.95499 -0.00000 -0.00001 -0.00001 -0.00001 -1.95500 D26 -0.00365 -0.00000 -0.00000 0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 0.00000 0.00000 -3.13482 D30 1.17677 -0.00000 -0.00000 0.00000 0.00000 1.17677 D31 -1.31006 0.00000 0.00000 0.00000 0.00000 -1.31005 D32 -2.61581 -0.00000 -0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 -0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 0.00000 0.00000 0.00000 0.00000 0.80094 D35 -0.50482 -0.00000 -0.00000 0.00000 0.00000 -0.50482 D36 -0.89807 -0.00000 0.00000 0.00000 0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 0.00000 0.00000 2.89829 D38 1.59253 -0.00000 -0.00000 0.00000 0.00000 1.59253 D39 -0.03306 0.00000 -0.00000 -0.00000 -0.00000 -0.03306 D40 -2.58384 -0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44363 0.00000 -0.00000 -0.00000 -0.00000 2.44362 D42 -0.10715 0.00000 -0.00000 -0.00000 -0.00000 -0.10716 D43 0.08073 -0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39861 -0.00000 0.00000 -0.00000 0.00000 -2.39861 D46 0.19780 -0.00000 0.00000 0.00000 0.00000 0.19780 D47 -2.87879 0.00000 -0.00000 0.00000 0.00000 -2.87879 D48 0.27921 0.00000 -0.00000 0.00000 0.00000 0.27921 D49 -0.25760 -0.00000 0.00000 0.00000 0.00000 -0.25759 D50 2.90040 -0.00000 -0.00000 0.00000 0.00000 2.90041 D51 2.30481 -0.00000 -0.00000 0.00001 0.00000 2.30482 D52 -0.82037 -0.00000 -0.00000 0.00001 0.00000 -0.82037 D53 0.02712 0.00000 0.00000 -0.00001 -0.00001 0.02711 D54 3.06911 0.00000 0.00000 -0.00000 -0.00000 3.06910 D55 -2.54457 -0.00000 -0.00000 -0.00001 -0.00001 -2.54458 D56 0.49742 0.00000 0.00000 -0.00000 -0.00000 0.49741 D57 1.18260 -0.00000 -0.00000 -0.00001 -0.00001 1.18259 D58 -2.05860 -0.00000 0.00000 -0.00001 -0.00001 -2.05860 D59 -0.23421 -0.00000 -0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57215 -0.00000 0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05682 -0.00000 -0.00000 0.00000 0.00000 -0.05682 D63 3.12940 -0.00000 -0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84725 0.00000 -0.00000 -0.00000 -0.00000 -2.84725 D68 0.46482 -0.00000 -0.00000 -0.00000 -0.00000 0.46481 D69 0.48524 0.00000 -0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 -0.00000 -0.00000 -2.48589 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00000 0.00000 2.70799 D73 2.79025 0.00000 0.00000 0.00001 0.00001 2.79025 D74 -0.24871 -0.00000 -0.00000 0.00000 0.00000 -0.24871 D75 -0.05472 -0.00000 -0.00001 -0.00000 -0.00001 -0.05473 D76 3.07020 -0.00000 -0.00001 -0.00000 -0.00001 3.07019 D77 1.28108 -0.00000 -0.00001 -0.00000 -0.00001 1.28108 D78 -1.87718 -0.00000 -0.00001 0.00000 -0.00001 -1.87719 D79 -2.67216 -0.00000 -0.00001 -0.00000 -0.00001 -2.67217 D80 0.45276 -0.00000 -0.00001 -0.00000 -0.00001 0.45275 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 -0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 0.00000 -0.00000 -3.12191 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95249 -0.00000 -0.00001 0.00000 -0.00001 -2.95250 D86 0.18967 -0.00000 -0.00001 0.00000 -0.00001 0.18967 D87 0.19965 -0.00000 -0.00001 0.00000 -0.00001 0.19964 D88 -2.94137 -0.00000 -0.00001 0.00000 -0.00001 -2.94138 D89 -3.13206 -0.00000 -0.00000 -0.00000 -0.00000 -3.13206 D90 0.02180 -0.00000 -0.00000 0.00000 -0.00000 0.02180 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12036 -0.00000 -0.00000 0.00000 -0.00000 -3.12037 D93 3.13405 0.00000 0.00000 0.00000 0.00000 3.13405 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 -0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 -0.00000 0.00000 -0.01066 D101 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D102 -3.13976 0.00000 -0.00000 0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D104 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D105 0.00335 0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 -0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14130 0.00000 -0.00000 0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 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=-1.359322D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721861 5.243737 7.310644 2 9 0 -1.084162 8.017507 3.886658 3 9 0 3.938025 9.708402 4.055891 4 8 0 3.114085 5.633785 4.849449 5 1 0 3.284113 5.418552 3.910703 6 7 0 5.212987 7.482209 0.928318 7 7 0 4.354726 6.046529 2.436309 8 7 0 4.959630 7.083849 3.063265 9 7 0 2.065449 7.505607 8.473207 10 7 0 -0.534459 9.408743 15.376954 11 6 0 4.530730 6.334523 1.159206 12 6 0 5.460276 7.926970 2.149599 13 6 0 4.959984 7.156814 4.514373 14 6 0 3.561074 6.918525 5.052946 15 6 0 2.448768 8.030811 4.953244 16 6 0 1.090581 7.559659 4.614047 17 6 0 0.150210 8.435739 4.211149 18 6 0 0.392234 9.854546 4.357342 19 6 0 1.681746 10.263504 4.334153 20 6 0 2.691195 9.395240 4.469512 21 6 0 3.116238 7.540156 6.305743 22 6 0 2.335016 6.873576 7.367705 23 6 0 1.062642 5.467357 8.877219 24 6 0 1.343742 6.721190 9.345030 25 6 0 0.941891 7.282058 10.649757 26 6 0 0.408252 6.470588 11.658909 27 6 0 0.024779 7.012430 12.875028 28 6 0 0.177347 8.385452 13.100737 29 6 0 0.716000 9.205968 12.103632 30 6 0 1.093873 8.652892 10.890206 31 6 0 -0.216238 8.951389 14.359606 32 1 0 4.154010 5.693307 0.375731 33 1 0 5.983916 8.833275 2.413886 34 1 0 0.855410 6.507597 4.707252 35 1 0 -0.445319 10.491081 4.637812 36 1 0 3.761085 8.313000 6.711191 37 1 0 0.503708 4.675688 9.354142 38 1 0 0.298470 5.402884 11.505264 39 1 0 -0.386117 6.376940 13.651053 40 1 0 0.834804 10.268846 12.280660 41 1 0 1.511404 9.282093 10.113456 42 1 0 5.357507 8.124314 4.806921 43 1 0 5.603527 6.368667 4.913093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224102 0.000000 3 F 5.952985 5.301899 0.000000 4 O 2.854453 4.922842 4.232153 0.000000 5 H 3.745770 5.083009 4.341832 0.977998 0.000000 6 N 7.611360 6.977994 4.045143 4.816361 4.107780 7 N 5.597821 5.964040 4.025668 2.744594 1.927279 8 N 5.648839 6.170666 2.986179 2.949437 2.509725 9 N 2.566254 5.587354 5.279349 4.211292 5.163079 10 N 9.354337 11.587261 12.176181 11.763951 12.727060 11 C 6.849799 6.465172 4.486106 4.014451 3.156548 12 C 6.914613 6.771650 3.020712 4.248824 3.758901 13 C 4.686622 6.137305 2.786612 2.416452 2.488879 14 C 3.359288 4.913879 2.986575 1.375416 1.905609 15 C 3.722030 3.690444 2.416080 2.489810 2.934041 16 C 3.610213 2.338424 3.610620 2.803386 3.144936 17 C 4.718668 1.343088 3.998915 4.128308 4.360624 18 C 5.634666 2.403331 3.561582 5.046333 5.314180 19 C 5.836023 3.590960 2.340163 4.873543 5.120591 20 C 5.123145 4.060934 1.350459 3.804173 4.059294 21 C 2.868388 4.870647 3.230861 2.398968 3.203999 22 C 1.742294 5.011691 4.644781 2.913013 3.868946 23 C 1.714274 6.001478 7.035588 4.523168 5.440920 24 C 2.542552 6.113018 6.605205 4.952456 5.915558 25 C 3.989083 7.098259 7.638261 6.409275 7.373840 26 C 4.705119 8.064003 8.986024 7.374993 8.331390 27 C 6.080357 9.112120 10.017931 8.709443 9.670721 28 C 6.766171 9.307311 9.884439 9.180406 10.144517 29 C 6.299505 8.495392 8.683318 8.434125 9.384232 30 C 4.982969 7.361878 7.477377 7.048902 7.998224 31 C 8.196998 10.550264 11.135417 10.608517 11.572077 32 H 7.362776 6.720637 5.450800 4.593380 3.650785 33 H 7.418095 7.265828 2.765447 4.940105 4.603230 34 H 3.020881 2.591360 4.491319 2.425979 2.778328 35 H 6.274975 2.662878 4.490537 6.025568 6.337815 36 H 3.733384 5.616202 3.004842 3.326092 4.055622 37 H 2.445907 6.601702 8.074293 5.293796 6.157396 38 H 4.432404 8.172581 9.342216 7.230551 8.160372 39 H 6.777058 9.925832 11.039202 9.501154 10.452920 40 H 7.123177 8.900012 8.808569 9.049962 9.979010 41 H 4.920199 6.863611 6.539443 6.602159 7.519547 42 H 5.271078 6.507948 2.255728 3.352236 3.524672 43 H 4.699048 6.964010 3.829168 2.596426 2.699479 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175139 6.619202 6.149930 0.000000 10 N 15.668687 14.236184 13.682730 7.618607 0.000000 11 C 1.354978 1.320950 2.090666 7.806642 15.402965 12 C 1.323061 2.200114 1.340256 7.189605 14.597789 13 C 3.609666 2.432575 1.452942 4.916538 12.379650 14 C 4.478740 2.870026 2.437647 3.778855 11.382431 15 C 4.913441 3.728943 3.282254 3.579512 10.929413 16 C 5.530355 4.205562 4.195338 3.980754 11.040835 17 C 6.108839 5.151344 5.125989 4.764286 11.229012 18 C 6.373841 5.821745 5.496591 5.025685 11.067491 19 C 5.639590 5.341302 4.740241 4.988486 11.295382 20 C 4.749650 4.256186 3.530702 4.471224 11.374415 21 C 5.772038 4.328660 3.757656 2.408993 9.955203 22 C 7.079467 5.392764 5.045891 1.301639 8.877445 23 C 9.190758 7.256624 7.183427 2.307229 7.767355 24 C 9.294689 7.566481 7.257186 1.377042 6.865470 25 C 10.620202 8.979683 8.586988 2.459619 5.389693 26 C 11.800612 10.040461 9.745575 3.737147 4.831699 27 C 13.033115 11.342323 10.983103 4.876842 3.509230 28 C 13.203836 11.689785 11.194429 5.074750 2.595180 29 C 12.168889 10.801829 10.209800 4.229920 3.509901 30 C 10.843285 9.428398 8.869441 2.846421 4.832565 31 C 14.561403 13.095684 12.565215 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556613 16.150012 33 H 2.150959 3.228113 2.128696 7.337060 14.521071 34 H 5.849674 4.197021 4.458630 4.079538 11.144098 35 H 7.404733 6.902252 6.580418 5.470582 10.793914 36 H 6.019955 4.874825 4.031710 2.575222 9.733848 37 H 10.052282 8.035295 8.076485 3.350153 7.730063 38 H 11.846850 9.955574 9.788739 4.091091 5.632998 39 H 13.944159 12.180118 11.881834 5.839020 3.491786 40 H 12.482367 11.275152 10.588615 4.862785 3.493093 41 H 10.065190 8.802951 8.150321 2.480582 5.648541 42 H 3.934049 3.307954 2.069108 4.966095 12.169249 43 H 4.155831 2.792443 2.085175 5.146362 12.506372 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536847 0.000000 14 C 4.054936 3.612943 1.517824 0.000000 15 C 4.648300 4.115871 2.694937 1.576181 0.000000 16 C 5.027078 5.030175 3.891593 2.589792 1.477061 17 C 5.737458 5.718885 4.986133 3.826821 2.449090 18 C 6.304427 5.854463 5.307237 4.375573 2.812551 19 C 5.799473 4.950652 4.520049 3.903514 2.440597 20 C 4.869292 3.899439 3.187470 2.689089 1.467799 21 C 5.471854 4.787241 2.599107 1.467585 1.586037 22 C 6.607360 6.172967 3.887439 2.619799 2.679880 23 C 8.505724 8.405341 6.089168 4.793028 4.887762 24 C 8.792845 8.376992 6.049977 4.835028 4.714231 25 C 10.190591 9.648026 7.335099 6.190038 5.939828 26 C 11.280830 10.866047 8.499033 7.333464 7.180804 27 C 12.570746 12.058850 9.709668 8.584822 8.346705 28 C 12.874720 12.167455 9.904988 8.852594 8.465622 29 C 11.940595 11.100755 8.933491 7.939711 7.450605 30 C 10.577296 9.797482 7.605019 6.570291 6.121294 31 C 14.269977 13.503944 11.266870 10.247660 9.819845 32 H 1.080236 3.137226 4.463161 4.871249 5.415294 33 H 3.151148 1.079553 2.875935 4.062151 4.426010 34 H 5.111415 5.455364 4.160073 2.758438 2.217990 35 H 7.357903 6.902313 6.352154 5.383927 3.811583 36 H 5.944011 4.883072 2.756833 2.175855 2.211829 37 H 9.280389 9.329729 7.031198 5.733942 5.865834 38 H 11.216991 10.979241 8.583620 7.387433 7.379616 39 H 13.424732 12.994859 10.614514 9.476343 9.296437 40 H 12.362261 11.380588 9.328293 8.420038 7.829731 41 H 9.898641 8.991828 6.910805 5.949484 5.391858 42 H 4.146412 2.666621 1.086123 2.177527 2.913918 43 H 3.904322 3.175804 1.092841 2.119792 3.566068 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412487 1.446707 0.000000 19 C 2.781833 2.387772 1.353006 0.000000 20 C 2.439716 2.728370 2.347077 1.338354 0.000000 21 C 2.639224 3.739882 4.070979 3.655347 2.644569 22 C 3.098703 4.144585 4.660781 4.595739 3.858131 23 C 4.749015 5.605001 6.334522 6.635191 6.124405 24 C 4.811374 5.542647 5.966601 6.145822 5.721613 25 C 6.043919 6.588885 6.820139 7.023052 6.761732 26 C 7.161126 7.706980 8.047628 8.346260 8.090294 27 C 8.347407 8.780908 8.986858 9.287711 9.134564 28 C 8.575536 8.889771 8.868560 9.090835 9.046388 29 C 7.677533 7.950135 7.780134 7.900370 7.887775 30 C 6.370663 6.748886 6.679415 6.776541 6.657915 31 C 9.930790 10.168154 10.061372 10.287551 10.318145 32 H 5.552584 6.185611 6.878961 6.532066 5.709919 33 H 5.514303 6.117215 6.007240 4.923581 3.922169 34 H 1.082048 2.112146 3.396917 3.863790 3.430031 35 H 3.309499 2.182000 1.088730 2.160649 3.326697 36 H 3.478093 4.393597 4.389320 3.711931 2.709434 37 H 5.579445 6.380699 7.197292 7.603404 7.135747 38 H 7.264157 7.900905 8.421334 8.772908 8.435985 39 H 9.232927 9.676678 9.953524 10.304662 10.143011 40 H 8.135236 8.303370 7.946475 7.991515 8.076101 41 H 5.778180 6.116076 5.891781 5.864514 5.767045 42 H 4.308444 5.250512 5.277287 4.279119 2.972930 43 H 4.677026 5.874026 6.294267 5.557454 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093730 4.721149 3.028613 2.508382 1.400587 27 C 7.279500 5.973867 4.409862 3.779599 2.421906 28 C 7.451412 6.309434 5.209330 4.270313 2.794514 29 C 6.492425 5.521799 4.950465 3.765376 2.422025 30 C 5.132781 4.136958 3.768385 2.486257 1.400036 31 C 8.829591 7.727411 6.620466 5.705549 4.229764 32 H 6.297052 7.320483 9.048918 9.455288 10.881059 33 H 5.004227 6.457183 8.793351 8.604236 9.780483 34 H 2.955113 3.066135 4.302751 4.668305 5.993382 35 H 4.916771 5.316853 6.744206 6.290526 6.954542 36 H 1.085129 2.129936 4.480062 3.913377 4.952070 37 H 4.931858 3.482863 1.080094 2.211294 2.943432 38 H 6.288303 4.840439 2.737651 2.738089 2.162679 39 H 8.220288 6.865251 5.071068 4.653252 3.404501 40 H 6.953439 6.157566 5.889788 4.632796 3.404733 41 H 4.484251 3.744120 4.035080 2.678957 2.147580 42 H 2.758803 4.154204 6.486340 6.218802 7.371960 43 H 3.081959 4.118643 6.094776 6.157281 7.448117 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914066 13.229628 13.601002 12.716224 11.343623 33 H 11.051732 12.176300 12.170684 11.035443 9.787393 34 H 6.966122 8.225410 8.627670 7.874457 6.548899 35 H 8.135647 8.953979 8.743139 7.664114 6.696304 36 H 6.254270 7.324231 7.326303 6.256864 4.969277 37 H 2.922795 4.252808 5.282597 5.303602 4.304178 38 H 1.084274 2.131150 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612763 9.734918 9.782108 8.715248 7.447438 43 H 8.515123 9.743166 10.027381 9.145602 7.828190 31 32 33 34 35 31 C 0.000000 32 H 15.008761 0.000000 33 H 13.459423 4.166778 0.000000 34 H 10.014413 5.505080 6.080286 0.000000 35 H 9.845629 7.895429 7.002087 4.191046 0.000000 36 H 8.644356 6.866967 4.866055 3.964618 5.170761 37 H 6.622281 9.745363 9.771661 5.007311 7.547398 38 H 4.583020 11.782021 11.258109 6.909669 8.579327 39 H 2.675573 14.046860 13.148567 9.030506 9.907986 40 H 2.676266 13.178771 11.221739 8.455999 7.752498 41 H 4.596075 10.709156 8.915614 6.111889 5.939115 42 H 11.090738 5.195540 2.573252 4.784619 6.269208 43 H 11.391958 4.810911 3.530584 4.754607 7.325204 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591025 2.279970 0.000000 39 H 8.313200 4.706325 2.453947 0.000000 40 H 6.588432 6.321198 4.956458 4.302970 0.000000 41 H 4.192328 4.776084 4.296114 4.955309 2.475529 42 H 2.492069 7.491969 8.824275 10.689303 8.995034 43 H 3.226171 6.971173 8.516636 10.593765 9.603809 41 42 43 41 H 0.000000 42 H 6.655244 0.000000 43 H 7.230304 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257197 0.0643492 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7265613407 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6924176383 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 435. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2242 2159. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 505. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 3228 3102. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001365 -0.000000283 -0.000000108 2 9 -0.000000179 -0.000001714 0.000000014 3 9 -0.000001247 0.000001105 0.000000036 4 8 0.000001147 0.000000564 -0.000000078 5 1 0.000001263 0.000000806 -0.000000075 6 7 0.000000219 0.000001959 0.000000066 7 7 0.000000773 0.000001509 -0.000000032 8 7 0.000000323 0.000001760 -0.000000006 9 7 0.000000010 -0.000000120 0.000000034 10 7 -0.000001116 -0.000001972 -0.000000028 11 6 0.000000819 0.000001666 -0.000000046 12 6 -0.000000096 0.000002118 -0.000000001 13 6 0.000000264 0.000001710 0.000000039 14 6 0.000000414 0.000001004 -0.000000051 15 6 -0.000000154 0.000000130 0.000000143 16 6 -0.000000017 -0.000000514 -0.000000087 17 6 -0.000000508 -0.000001146 -0.000000034 18 6 -0.000001225 -0.000000698 0.000000060 19 6 -0.000001594 -0.000000398 0.000000160 20 6 -0.000000925 0.000000639 0.000000063 21 6 -0.000000010 0.000000627 0.000000019 22 6 0.000000404 0.000000074 -0.000000062 23 6 0.000001199 -0.000000697 -0.000000070 24 6 0.000000466 -0.000000600 -0.000000046 25 6 0.000000136 -0.000000885 -0.000000031 26 6 0.000000616 -0.000001213 -0.000000096 27 6 0.000000271 -0.000001663 -0.000000099 28 6 -0.000000498 -0.000001454 -0.000000071 29 6 -0.000000931 -0.000000999 -0.000000081 30 6 -0.000000662 -0.000000811 0.000000017 31 6 -0.000000960 -0.000001568 0.000000338 32 1 0.000001155 0.000001443 -0.000000056 33 1 -0.000000639 0.000002376 0.000000089 34 1 0.000000649 -0.000000685 -0.000000081 35 1 -0.000001647 -0.000001425 0.000000176 36 1 -0.000000406 0.000000931 0.000000059 37 1 0.000001668 -0.000001061 -0.000000148 38 1 0.000001223 -0.000001269 -0.000000108 39 1 0.000000627 -0.000001774 -0.000000050 40 1 -0.000001618 -0.000000980 0.000000121 41 1 -0.000001026 -0.000000522 0.000000080 42 1 -0.000000272 0.000001949 0.000000059 43 1 0.000000719 0.000002080 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002376 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 0.000000252 RMS 0.000000059 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 88 DE= -1.82D-11 DEPred=-1.36D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00161 0.00260 0.00361 0.00959 0.01078 Eigenvalues --- 0.01213 0.01389 0.01522 0.01599 0.01805 Eigenvalues --- 0.01889 0.01896 0.01996 0.02035 0.02098 Eigenvalues --- 0.02103 0.02132 0.02152 0.02159 0.02188 Eigenvalues --- 0.02204 0.02213 0.02229 0.02275 0.02368 Eigenvalues --- 0.02478 0.02520 0.02564 0.02581 0.02726 Eigenvalues --- 0.02894 0.03329 0.04668 0.05342 0.05459 Eigenvalues --- 0.05703 0.06148 0.06531 0.07041 0.07148 Eigenvalues --- 0.07504 0.08364 0.09038 0.10140 0.12257 Eigenvalues --- 0.13103 0.14836 0.15789 0.15896 0.15961 Eigenvalues --- 0.15998 0.16001 0.16008 0.16020 0.16145 Eigenvalues --- 0.16600 0.17633 0.18637 0.20071 0.20967 Eigenvalues --- 0.22023 0.22261 0.22829 0.22983 0.23891 Eigenvalues --- 0.23908 0.24378 0.24497 0.24781 0.24984 Eigenvalues --- 0.25011 0.25501 0.25921 0.26013 0.27774 Eigenvalues --- 0.29065 0.29944 0.30521 0.30923 0.32316 Eigenvalues --- 0.33024 0.33296 0.34266 0.34864 0.35020 Eigenvalues --- 0.35079 0.35166 0.35285 0.35380 0.35418 Eigenvalues --- 0.35450 0.35477 0.35616 0.35719 0.35798 Eigenvalues --- 0.35989 0.36055 0.36695 0.40379 0.41492 Eigenvalues --- 0.42232 0.42559 0.44099 0.45825 0.46486 Eigenvalues --- 0.46661 0.47894 0.48533 0.48739 0.50194 Eigenvalues --- 0.50451 0.51138 0.52102 0.52483 0.53427 Eigenvalues --- 0.55395 0.56743 0.57577 0.58220 0.62614 Eigenvalues --- 0.64497 0.67828 1.28361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-6.49468748D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60739551D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 -0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 -0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 0.00000 -0.00001 -0.00001 2.97854 R22 2.77333 0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79125 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 0.00000 -0.00000 -0.00000 2.27728 A8 1.94944 -0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92440 A16 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 0.00000 -0.00000 -0.00000 1.95271 A29 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07615 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 0.00000 0.00000 0.00000 0.00000 2.09810 A32 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 0.00000 -0.00001 -0.00001 2.04220 A38 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00001 0.00001 2.11886 A41 2.05894 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 0.00000 -0.00001 -0.00001 2.10809 A44 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12945 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94661 0.00000 0.00000 0.00000 0.00000 1.94661 A49 1.99233 -0.00000 0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 -0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 -0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 -0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07706 0.00000 0.00000 -0.00000 -0.00000 2.07706 A61 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09703 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00666 D2 3.13245 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84933 -0.00000 0.00000 -0.00003 -0.00003 -0.84935 D6 1.68033 0.00000 0.00000 -0.00002 -0.00002 1.68031 D7 2.90252 -0.00000 0.00000 -0.00002 -0.00002 2.90250 D8 -0.00796 -0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 0.00000 0.00000 0.00001 0.00001 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 -0.00001 -0.00001 -3.11982 D19 0.01967 0.00000 0.00000 -0.00002 -0.00002 0.01965 D20 -0.84167 0.00000 0.00000 0.00004 0.00004 -0.84164 D21 -2.99533 0.00000 0.00000 0.00004 0.00004 -2.99529 D22 1.21491 0.00000 0.00000 0.00004 0.00004 1.21495 D23 2.27160 0.00000 0.00000 0.00005 0.00005 2.27165 D24 0.11794 0.00000 0.00000 0.00006 0.00006 0.11800 D25 -1.95500 0.00000 0.00000 0.00006 0.00006 -1.95494 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 -0.00000 -0.00000 -3.13482 D30 1.17677 -0.00000 0.00000 0.00000 0.00000 1.17678 D31 -1.31005 -0.00000 0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61581 -0.00000 0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80094 0.00000 0.00000 -0.00001 -0.00001 0.80093 D35 -0.50482 0.00000 0.00000 -0.00001 -0.00001 -0.50483 D36 -0.89807 0.00000 0.00000 0.00000 0.00000 -0.89807 D37 2.89829 0.00000 0.00000 -0.00001 -0.00001 2.89828 D38 1.59253 -0.00000 0.00000 -0.00001 -0.00001 1.59253 D39 -0.03306 0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 0.00000 0.00000 0.00001 0.00001 2.44363 D42 -0.10716 0.00000 0.00000 0.00001 0.00001 -0.10715 D43 0.08074 0.00000 0.00000 -0.00000 -0.00000 0.08073 D44 2.67714 0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39861 0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 0.00000 0.00000 0.00000 0.00000 0.19781 D47 -2.87879 -0.00000 0.00000 -0.00002 -0.00002 -2.87881 D48 0.27921 -0.00000 0.00000 -0.00002 -0.00002 0.27919 D49 -0.25759 -0.00000 0.00000 -0.00002 -0.00002 -0.25761 D50 2.90041 -0.00000 0.00000 -0.00002 -0.00002 2.90039 D51 2.30482 -0.00000 0.00000 -0.00003 -0.00003 2.30479 D52 -0.82037 -0.00000 0.00000 -0.00002 -0.00002 -0.82039 D53 0.02711 0.00000 0.00000 0.00004 0.00004 0.02715 D54 3.06910 0.00000 0.00000 0.00002 0.00002 3.06913 D55 -2.54458 0.00000 0.00000 0.00003 0.00003 -2.54455 D56 0.49741 0.00000 0.00000 0.00002 0.00002 0.49743 D57 1.18259 0.00000 0.00000 0.00004 0.00004 1.18263 D58 -2.05860 0.00000 0.00000 0.00003 0.00003 -2.05857 D59 -0.23421 0.00000 0.00000 0.00001 0.00001 -0.23420 D60 -2.57215 0.00000 0.00000 0.00001 0.00001 -2.57214 D61 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05682 -0.00000 0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12940 D64 -0.20668 0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84725 -0.00000 0.00000 0.00001 0.00001 -2.84724 D68 0.46481 0.00000 0.00000 0.00001 0.00001 0.46483 D69 0.48524 0.00000 0.00000 0.00001 0.00001 0.48525 D70 -2.48589 0.00000 0.00000 0.00001 0.00001 -2.48587 D71 -0.25182 -0.00000 0.00000 -0.00001 -0.00001 -0.25183 D72 2.70799 -0.00000 0.00000 -0.00001 -0.00001 2.70797 D73 2.79025 -0.00000 0.00000 -0.00002 -0.00002 2.79023 D74 -0.24871 -0.00000 0.00000 -0.00001 -0.00001 -0.24872 D75 -0.05473 0.00000 0.00000 0.00001 0.00001 -0.05473 D76 3.07019 0.00000 0.00000 0.00001 0.00001 3.07019 D77 1.28108 0.00000 0.00000 0.00000 0.00000 1.28108 D78 -1.87719 -0.00000 0.00000 0.00000 0.00000 -1.87719 D79 -2.67217 0.00000 0.00000 0.00001 0.00001 -2.67217 D80 0.45275 0.00000 0.00000 0.00001 0.00001 0.45275 D81 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 0.00000 -0.00000 -0.00000 3.13898 D83 -3.12191 -0.00000 0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 -0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95250 0.00000 0.00000 -0.00000 -0.00000 -2.95250 D86 0.18967 0.00000 0.00000 -0.00000 -0.00000 0.18967 D87 0.19964 0.00000 0.00000 -0.00000 -0.00000 0.19964 D88 -2.94138 0.00000 0.00000 -0.00000 -0.00000 -2.94138 D89 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13206 D90 0.02180 0.00000 0.00000 0.00000 0.00000 0.02180 D91 0.00896 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 0.00000 0.00000 -0.00000 -0.00000 -3.12037 D93 3.13405 -0.00000 0.00000 -0.00000 -0.00000 3.13405 D94 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 -0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D102 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D105 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 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 0.000026 0.000004 NO Predicted change in Energy=-3.370885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721872 5.243734 7.310644 2 9 0 -1.084185 8.017515 3.886707 3 9 0 3.938001 9.708392 4.055829 4 8 0 3.114082 5.633784 4.849444 5 1 0 3.284095 5.418558 3.910694 6 7 0 5.213046 7.482189 0.928316 7 7 0 4.354698 6.046552 2.436298 8 7 0 4.959633 7.083850 3.063260 9 7 0 2.065445 7.505609 8.473201 10 7 0 -0.534470 9.408747 15.376946 11 6 0 4.530737 6.334533 1.159196 12 6 0 5.460333 7.926944 2.149600 13 6 0 4.959980 7.156817 4.514369 14 6 0 3.561069 6.918527 5.052938 15 6 0 2.448764 8.030807 4.953238 16 6 0 1.090571 7.559658 4.614053 17 6 0 0.150192 8.435742 4.211182 18 6 0 0.392220 9.854549 4.357390 19 6 0 1.681732 10.263497 4.334172 20 6 0 2.691186 9.395237 4.469499 21 6 0 3.116235 7.540158 6.305738 22 6 0 2.335016 6.873577 7.367701 23 6 0 1.062654 5.467354 8.877221 24 6 0 1.343745 6.721191 9.345027 25 6 0 0.941891 7.282060 10.649752 26 6 0 0.408257 6.470589 11.658907 27 6 0 0.024781 7.012432 12.875025 28 6 0 0.177341 8.385455 13.100730 29 6 0 0.715989 9.205971 12.103622 30 6 0 1.093865 8.652895 10.890198 31 6 0 -0.216247 8.951393 14.359598 32 1 0 4.154003 5.693329 0.375718 33 1 0 5.984006 8.833229 2.413892 34 1 0 0.855404 6.507594 4.707248 35 1 0 -0.445322 10.491081 4.637896 36 1 0 3.761083 8.313003 6.711184 37 1 0 0.503725 4.675682 9.354146 38 1 0 0.298482 5.402884 11.505265 39 1 0 -0.386109 6.376941 13.651052 40 1 0 0.834786 10.268851 12.280647 41 1 0 1.511391 9.282096 10.113446 42 1 0 5.357499 8.124318 4.806915 43 1 0 5.603524 6.368672 4.913094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224094 0.000000 3 F 5.953001 5.301888 0.000000 4 O 2.854451 4.922853 4.232151 0.000000 5 H 3.745767 5.083013 4.341812 0.977998 0.000000 6 N 7.611379 6.978092 4.045128 4.816378 4.107797 7 N 5.597816 5.964044 4.025617 2.744591 1.927280 8 N 5.648840 6.170699 2.986160 2.949441 2.509734 9 N 2.566254 5.587320 5.279383 4.211292 5.163077 10 N 9.354338 11.587204 12.176225 11.763952 12.727057 11 C 6.849808 6.465221 4.486062 4.014460 3.156558 12 C 6.914628 6.771739 3.020722 4.248839 3.758918 13 C 4.686617 6.137319 2.786617 2.416452 2.488886 14 C 3.359288 4.913883 2.986578 1.375417 1.905608 15 C 3.722030 3.690446 2.416084 2.489808 2.934028 16 C 3.610214 2.338424 3.610614 2.803390 3.144927 17 C 4.718660 1.343088 3.998908 4.128316 4.360623 18 C 5.634651 2.403333 3.561582 5.046337 5.314179 19 C 5.836010 3.590955 2.340164 4.873539 5.120580 20 C 5.123149 4.060935 1.350458 3.804173 4.059283 21 C 2.868388 4.870637 3.230886 2.398970 3.203998 22 C 1.742294 5.011671 4.644807 2.913013 3.868944 23 C 1.714274 6.001455 7.035612 4.523167 5.440917 24 C 2.542552 6.112983 6.605237 4.952456 5.915555 25 C 3.989083 7.098216 7.638297 6.409275 7.373837 26 C 4.705119 8.063961 8.986059 7.374993 8.331388 27 C 6.080357 9.112072 10.017969 8.709443 9.670719 28 C 6.766171 9.307258 9.884480 9.180406 10.144514 29 C 6.299505 8.495337 8.683361 8.434125 9.384229 30 C 4.982969 7.361827 7.477418 7.048902 7.998220 31 C 8.196999 10.550208 11.135460 10.608518 11.572075 32 H 7.362785 6.720677 5.450744 4.593388 3.650793 33 H 7.418115 7.265941 2.765503 4.940124 4.603250 34 H 3.020891 2.591361 4.491310 2.425983 2.778316 35 H 6.274947 2.662886 4.490537 6.025566 6.337812 36 H 3.733382 5.616191 3.004883 3.326094 4.055623 37 H 2.445907 6.601681 8.074316 5.293794 6.157393 38 H 4.432405 8.172545 9.342248 7.230551 8.160370 39 H 6.777058 9.925786 11.039239 9.501154 10.452918 40 H 7.123177 8.899955 8.808614 9.049962 9.979007 41 H 4.920199 6.863560 6.539486 6.602159 7.519543 42 H 5.271073 6.507955 2.255747 3.352236 3.524678 43 H 4.699037 6.964022 3.829177 2.596426 2.699495 6 7 8 9 10 6 N 0.000000 7 N 2.252070 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175159 6.619194 6.149932 0.000000 10 N 15.668710 14.236176 13.682733 7.618608 0.000000 11 C 1.354978 1.320950 2.090667 7.806647 15.402971 12 C 1.323061 2.200113 1.340256 7.189626 14.597811 13 C 3.609666 2.432578 1.452942 4.916537 12.379650 14 C 4.478755 2.870016 2.437648 3.778856 11.382433 15 C 4.913475 3.728920 3.282257 3.579512 10.929414 16 C 5.530412 4.205547 4.195354 3.980744 11.040822 17 C 6.108925 5.151341 5.126018 4.764257 11.228970 18 C 6.373932 5.821741 5.496618 5.025644 11.067434 19 C 5.639655 5.341283 4.740255 4.988461 11.295353 20 C 4.749685 4.256157 3.530704 4.471227 11.374420 21 C 5.772057 4.328651 3.757658 2.408993 9.955204 22 C 7.079487 5.392756 5.045893 1.301639 8.877446 23 C 9.190778 7.256619 7.183428 2.307229 7.767355 24 C 9.294710 7.566474 7.257187 1.377042 6.865471 25 C 10.620223 8.979675 8.586990 2.459619 5.389694 26 C 11.800632 10.040455 9.745576 3.737147 4.831699 27 C 13.033135 11.342316 10.983105 4.876842 3.509230 28 C 13.203858 11.689777 11.194431 5.074750 2.595181 29 C 12.168912 10.801819 10.209802 4.229920 3.509902 30 C 10.843307 9.428388 8.869443 2.846421 4.832566 31 C 14.561425 13.095676 12.565218 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556615 16.150014 33 H 2.150959 3.228113 2.128696 7.337092 14.521106 34 H 5.849719 4.197003 4.458639 4.079539 11.144097 35 H 7.404832 6.902251 6.580444 5.470517 10.793821 36 H 6.019967 4.874816 4.031710 2.575223 9.733851 37 H 10.052302 8.035291 8.076486 3.350152 7.730063 38 H 11.846868 9.955569 9.788739 4.091091 5.632998 39 H 13.944179 12.180112 11.881836 5.839020 3.491785 40 H 12.482390 11.275141 10.588617 4.862785 3.493094 41 H 10.065213 8.802939 8.150323 2.480581 5.648542 42 H 3.934047 3.307952 2.069107 4.966092 12.169249 43 H 4.155820 2.792462 2.085175 5.146357 12.506367 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481032 2.536845 0.000000 14 C 4.054938 3.612960 1.517824 0.000000 15 C 4.648302 4.115911 2.694934 1.576175 0.000000 16 C 5.027097 5.030233 3.891599 2.589793 1.477064 17 C 5.737497 5.718968 4.986143 3.826822 2.449092 18 C 6.304466 5.854551 5.307243 4.375570 2.812551 19 C 5.799489 4.950724 4.520049 3.903506 2.440591 20 C 4.869288 3.899486 3.187469 2.689087 1.467801 21 C 5.471859 4.787262 2.599105 1.467587 1.586036 22 C 6.607366 6.172987 3.887436 2.619800 2.679879 23 C 8.505733 8.405358 6.089163 4.793028 4.887763 24 C 8.792852 8.377011 6.049974 4.835029 4.714231 25 C 10.190597 9.648046 7.335097 6.190039 5.939828 26 C 11.280837 10.866065 8.499030 7.333465 7.180804 27 C 12.570753 12.058868 9.709665 8.584824 8.346705 28 C 12.874725 12.167476 9.904987 8.852596 8.465622 29 C 11.940600 11.100778 8.933490 7.939712 7.450605 30 C 10.577301 9.797505 7.605017 6.570292 6.121294 31 C 14.269983 13.503966 11.266870 10.247662 9.819845 32 H 1.080236 3.137227 4.463164 4.871249 5.415288 33 H 3.151148 1.079554 2.875933 4.062175 4.426070 34 H 5.111428 5.455410 4.160077 2.758440 2.217992 35 H 7.357949 6.902404 6.352154 5.383917 3.811577 36 H 5.944012 4.883088 2.756831 2.175856 2.211829 37 H 9.280399 9.329745 7.031193 5.733942 5.865836 38 H 11.217000 10.979256 8.583616 7.387434 7.379617 39 H 13.424740 12.994876 10.614511 9.476345 9.296437 40 H 12.362264 11.380612 9.328293 8.420040 7.829731 41 H 9.898644 8.991853 6.910805 5.949485 5.391858 42 H 4.146410 2.666619 1.086123 2.177527 2.913914 43 H 3.904328 3.175786 1.092841 2.119792 3.566064 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781826 2.387767 1.353004 0.000000 20 C 2.439717 2.728371 2.347080 1.338353 0.000000 21 C 2.639222 3.739872 4.070961 3.655331 2.644571 22 C 3.098698 4.144566 4.660753 4.595719 3.858134 23 C 4.749012 5.604982 6.334495 6.635174 6.124409 24 C 4.811366 5.542618 5.966562 6.145799 5.721617 25 C 6.043909 6.588851 6.820092 7.023025 6.761737 26 C 7.161117 7.706947 8.047583 8.346235 8.090298 27 C 8.347397 8.780872 8.986809 9.287684 9.134569 28 C 8.575524 8.889731 8.868506 9.090807 9.046393 29 C 7.677520 7.950094 7.780076 7.900340 7.887779 30 C 6.370650 6.748846 6.679361 6.776511 6.657919 31 C 9.930778 10.168113 10.061316 10.287521 10.318150 32 H 5.552592 6.185638 6.878989 6.532069 5.709904 33 H 5.514381 6.117322 6.007358 4.923689 3.922249 34 H 1.082048 2.112146 3.396918 3.863783 3.430030 35 H 3.309498 2.182004 1.088730 2.160648 3.326698 36 H 3.478092 4.393587 4.389299 3.711915 2.709439 37 H 5.579443 6.380682 7.197268 7.603388 7.135752 38 H 7.264150 7.900877 8.421295 8.772885 8.435989 39 H 9.232917 9.676643 9.953477 10.304637 10.143016 40 H 8.135221 8.303326 7.946415 7.991483 8.076104 41 H 5.778166 6.116035 5.891725 5.864483 5.767049 42 H 4.308447 5.250517 5.277288 4.279117 2.972929 43 H 4.677030 5.874034 6.294270 5.557451 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093730 4.721150 3.028613 2.508382 1.400587 27 C 7.279500 5.973867 4.409862 3.779599 2.421906 28 C 7.451412 6.309434 5.209330 4.270313 2.794514 29 C 6.492425 5.521799 4.950465 3.765376 2.422025 30 C 5.132781 4.136958 3.768385 2.486257 1.400035 31 C 8.829591 7.727411 6.620466 5.705549 4.229765 32 H 6.297053 7.320487 9.048926 9.455293 10.881062 33 H 5.004259 6.457212 8.793374 8.604264 9.780513 34 H 2.955117 3.066139 4.302757 4.668308 5.993383 35 H 4.916740 5.316808 6.744160 6.290462 6.954466 36 H 1.085129 2.129936 4.480062 3.913377 4.952071 37 H 4.931858 3.482863 1.080094 2.211294 2.943432 38 H 6.288303 4.840439 2.737651 2.738089 2.162679 39 H 8.220288 6.865251 5.071068 4.653252 3.404501 40 H 6.953439 6.157566 5.889788 4.632796 3.404733 41 H 4.484251 3.744120 4.035080 2.678956 2.147580 42 H 2.758800 4.154200 6.486335 6.218799 7.371956 43 H 3.081954 4.118636 6.094766 6.157274 7.448110 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914072 13.229633 13.601004 12.716224 11.343623 33 H 11.051758 12.176328 12.170717 11.035480 9.787429 34 H 6.966123 8.225411 8.627669 7.874454 6.548897 35 H 8.135573 8.953898 8.743050 7.664021 6.696216 36 H 6.254270 7.324232 7.326305 6.256866 4.969280 37 H 2.922795 4.252808 5.282597 5.303603 4.304178 38 H 1.084274 2.131150 3.384658 3.872443 3.401986 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612759 9.734915 9.782106 8.715247 7.447436 43 H 8.515115 9.743159 10.027375 9.145598 7.828185 31 32 33 34 35 31 C 0.000000 32 H 15.008763 0.000000 33 H 13.459457 4.166778 0.000000 34 H 10.014412 5.505083 6.080347 0.000000 35 H 9.845537 7.895466 7.002209 4.191046 0.000000 36 H 8.644358 6.866965 4.866081 3.964623 5.170724 37 H 6.622282 9.745373 9.771683 5.007318 7.547355 38 H 4.583021 11.782030 11.258131 6.909673 8.579262 39 H 2.675573 14.046866 13.148593 9.030507 9.907907 40 H 2.676266 13.178769 11.221780 8.455995 7.752400 41 H 4.596075 10.709154 8.915654 6.111886 5.939025 42 H 11.090737 5.195539 2.573251 4.784621 6.269200 43 H 11.391954 4.810923 3.530554 4.754610 7.325198 36 37 38 39 40 36 H 0.000000 37 H 5.552092 0.000000 38 H 6.591025 2.279970 0.000000 39 H 8.313201 4.706325 2.453947 0.000000 40 H 6.588435 6.321199 4.956458 4.302970 0.000000 41 H 4.192331 4.776084 4.296114 4.955309 2.475529 42 H 2.492065 7.491964 8.824271 10.689300 8.995034 43 H 3.226165 6.971162 8.516627 10.593757 9.603807 41 42 43 41 H 0.000000 42 H 6.655243 0.000000 43 H 7.230300 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257197 0.0643492 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7262792475 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6921355544 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000012 -0.000014 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3215. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 1217 239. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2637 628. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001333 -0.000000272 -0.000000094 2 9 -0.000000217 -0.000001716 -0.000000038 3 9 -0.000001102 0.000001129 0.000000193 4 8 0.000001106 0.000000710 -0.000000202 5 1 0.000001315 0.000000800 0.000000030 6 7 0.000000145 0.000002173 -0.000000062 7 7 0.000001030 0.000001276 0.000000076 8 7 0.000000462 0.000001697 -0.000000003 9 7 0.000000118 -0.000000034 0.000000051 10 7 -0.000001172 -0.000001838 0.000000172 11 6 0.000000848 0.000001755 0.000000109 12 6 -0.000000401 0.000002172 -0.000000207 13 6 0.000000319 0.000001801 -0.000000150 14 6 0.000000482 0.000000617 0.000000158 15 6 -0.000000358 0.000000524 -0.000000306 16 6 0.000000136 -0.000000529 0.000000079 17 6 -0.000000491 -0.000000998 0.000000114 18 6 -0.000001499 -0.000001111 0.000000082 19 6 -0.000001305 0.000000330 0.000000107 20 6 -0.000001101 -0.000000170 0.000000205 21 6 0.000000130 0.000000608 -0.000000074 22 6 0.000000359 0.000000028 -0.000000011 23 6 0.000001094 -0.000000841 -0.000000147 24 6 0.000000553 -0.000000583 -0.000000062 25 6 0.000000099 -0.000000903 -0.000000038 26 6 0.000000551 -0.000001348 -0.000000004 27 6 0.000000187 -0.000001596 0.000000029 28 6 -0.000000519 -0.000001333 0.000000022 29 6 -0.000000925 -0.000000964 0.000000031 30 6 -0.000000650 -0.000000648 0.000000089 31 6 -0.000000782 -0.000001911 -0.000000202 32 1 0.000001181 0.000001445 0.000000020 33 1 -0.000000685 0.000002373 0.000000135 34 1 0.000000686 -0.000000587 -0.000000042 35 1 -0.000001672 -0.000001430 -0.000000004 36 1 -0.000000472 0.000000877 0.000000037 37 1 0.000001656 -0.000001014 -0.000000169 38 1 0.000001195 -0.000001209 -0.000000106 39 1 0.000000630 -0.000001754 -0.000000133 40 1 -0.000001576 -0.000001044 0.000000096 41 1 -0.000001010 -0.000000531 0.000000116 42 1 -0.000000290 0.000001922 0.000000060 43 1 0.000000613 0.000002130 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002373 RMS 0.000000906 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 0.000000094 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 89 DE= 7.87D-11 DEPred=-3.37D-11 R=-2.33D+00 Trust test=-2.33D+00 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00159 0.00180 0.00317 0.01021 0.01083 Eigenvalues --- 0.01249 0.01426 0.01513 0.01599 0.01804 Eigenvalues --- 0.01888 0.01895 0.02004 0.02046 0.02098 Eigenvalues --- 0.02103 0.02152 0.02158 0.02174 0.02188 Eigenvalues --- 0.02204 0.02212 0.02229 0.02276 0.02385 Eigenvalues --- 0.02476 0.02518 0.02554 0.02579 0.02746 Eigenvalues --- 0.02877 0.03331 0.04963 0.05373 0.05384 Eigenvalues --- 0.05686 0.06125 0.06533 0.07045 0.07297 Eigenvalues --- 0.07913 0.08356 0.09094 0.10278 0.12314 Eigenvalues --- 0.13055 0.15020 0.15791 0.15915 0.15964 Eigenvalues --- 0.16000 0.16001 0.16009 0.16021 0.16144 Eigenvalues --- 0.16646 0.17715 0.18614 0.20012 0.20967 Eigenvalues --- 0.22021 0.22470 0.22818 0.22966 0.23900 Eigenvalues --- 0.23902 0.24390 0.24617 0.24864 0.24995 Eigenvalues --- 0.25024 0.25498 0.25856 0.26015 0.27879 Eigenvalues --- 0.29123 0.30045 0.30551 0.30903 0.32369 Eigenvalues --- 0.32711 0.33330 0.34375 0.34894 0.35026 Eigenvalues --- 0.35131 0.35166 0.35291 0.35381 0.35401 Eigenvalues --- 0.35436 0.35469 0.35606 0.35703 0.35798 Eigenvalues --- 0.35986 0.36058 0.36492 0.40496 0.41722 Eigenvalues --- 0.42374 0.42556 0.44125 0.45821 0.46614 Eigenvalues --- 0.46680 0.47929 0.48534 0.48926 0.50238 Eigenvalues --- 0.50672 0.51192 0.52129 0.52637 0.53449 Eigenvalues --- 0.55541 0.56759 0.57494 0.58245 0.62557 Eigenvalues --- 0.64525 0.67560 1.28376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.47387705D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42643 0.57357 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 0.00000 -0.00000 0.00000 2.53807 R4 2.55200 0.00000 0.00000 -0.00000 0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 0.00000 -0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 0.00000 -0.00000 2.05248 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97854 -0.00000 0.00001 -0.00000 0.00000 2.97854 R22 2.77334 -0.00000 -0.00000 0.00000 -0.00000 2.77334 R23 2.79125 -0.00000 -0.00000 0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 0.00000 -0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 -0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 -0.00000 0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27728 0.00000 0.00000 0.00000 0.00000 2.27728 A8 1.94944 -0.00000 -0.00000 0.00000 -0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92440 -0.00000 -0.00000 0.00000 -0.00000 1.92440 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 0.00000 -0.00000 0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 0.00000 1.96232 A19 1.87555 0.00000 -0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 0.00000 -0.00000 -0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 0.00000 -0.00000 2.11435 A25 2.11269 -0.00000 0.00000 -0.00000 0.00000 2.11269 A26 2.02454 0.00000 -0.00000 0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 0.00000 -0.00000 2.16552 A28 1.95271 0.00000 0.00000 -0.00000 0.00000 1.95272 A29 2.07615 0.00000 0.00000 -0.00000 0.00000 2.07615 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09810 -0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 -0.00000 0.00000 2.08312 A33 2.10185 0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 -0.00000 0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 -0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 0.00000 -0.00000 2.06090 A39 2.16626 0.00000 -0.00000 0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 -0.00001 0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 -0.00000 0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 0.00000 -0.00000 2.11175 A43 2.10809 0.00000 0.00001 -0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 0.00000 -0.00000 2.02696 A46 2.12945 0.00000 -0.00000 0.00000 0.00000 2.12945 A47 1.92664 -0.00000 -0.00000 0.00000 -0.00000 1.92664 A48 1.94661 -0.00000 -0.00000 -0.00000 -0.00000 1.94661 A49 1.99233 0.00000 0.00000 -0.00000 0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 -0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 -0.00000 0.00000 -0.00000 2.20792 A58 2.11825 0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 0.00000 -0.00000 2.08788 A60 2.07706 0.00000 0.00000 -0.00000 0.00000 2.07706 A61 2.10750 -0.00000 -0.00000 0.00000 -0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 -0.00000 0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09703 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 0.00000 -0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 -0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D1 0.00666 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13244 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 -0.00000 0.00000 0.00000 3.12291 D5 -0.84935 0.00000 0.00001 -0.00000 0.00001 -0.84934 D6 1.68031 -0.00000 0.00001 -0.00000 0.00001 1.68032 D7 2.90250 0.00000 0.00001 0.00000 0.00001 2.90251 D8 -0.00796 0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 -0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11802 -0.00000 -0.00001 -0.00000 -0.00001 3.11802 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 0.00000 0.00000 3.13527 D18 -3.11982 0.00000 0.00001 -0.00000 0.00001 -3.11981 D19 0.01965 0.00000 0.00001 0.00000 0.00001 0.01966 D20 -0.84164 -0.00000 -0.00002 0.00000 -0.00002 -0.84166 D21 -2.99529 -0.00000 -0.00002 0.00000 -0.00002 -2.99531 D22 1.21495 -0.00000 -0.00002 0.00000 -0.00002 1.21493 D23 2.27165 -0.00000 -0.00003 0.00000 -0.00003 2.27162 D24 0.11800 -0.00000 -0.00003 0.00000 -0.00003 0.11797 D25 -1.95494 -0.00000 -0.00003 0.00000 -0.00003 -1.95498 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 0.00000 -0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 -0.00000 -0.00000 -0.00000 1.17677 D31 -1.31006 -0.00000 0.00000 -0.00000 0.00000 -1.31006 D32 -2.61582 0.00000 0.00000 -0.00000 0.00000 -2.61582 D33 -2.99542 -0.00000 -0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 -0.00000 0.00000 0.80093 D35 -0.50483 0.00000 0.00000 -0.00000 0.00000 -0.50483 D36 -0.89807 -0.00000 -0.00000 -0.00000 -0.00000 -0.89807 D37 2.89828 -0.00000 0.00000 -0.00000 0.00000 2.89829 D38 1.59253 0.00000 0.00000 -0.00000 0.00000 1.59253 D39 -0.03306 0.00000 -0.00000 0.00000 -0.00000 -0.03306 D40 -2.58384 -0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44363 0.00000 -0.00001 0.00000 -0.00001 2.44363 D42 -0.10715 -0.00000 -0.00001 -0.00000 -0.00001 -0.10715 D43 0.08073 -0.00000 0.00000 0.00000 0.00000 0.08073 D44 2.67714 -0.00000 0.00000 -0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 -0.00000 0.00000 -0.00000 -2.39860 D46 0.19781 -0.00000 -0.00000 0.00000 -0.00000 0.19780 D47 -2.87881 0.00000 0.00001 -0.00001 0.00001 -2.87881 D48 0.27919 0.00000 0.00001 -0.00001 0.00000 0.27920 D49 -0.25761 0.00000 0.00001 -0.00000 0.00001 -0.25760 D50 2.90039 0.00000 0.00001 -0.00000 0.00001 2.90040 D51 2.30479 0.00000 0.00002 -0.00001 0.00001 2.30480 D52 -0.82039 0.00000 0.00001 -0.00001 0.00001 -0.82038 D53 0.02715 0.00000 -0.00002 0.00001 -0.00001 0.02714 D54 3.06913 0.00000 -0.00001 0.00001 -0.00001 3.06912 D55 -2.54455 -0.00000 -0.00002 0.00001 -0.00001 -2.54456 D56 0.49743 -0.00000 -0.00001 0.00000 -0.00001 0.49742 D57 1.18263 -0.00000 -0.00002 0.00001 -0.00002 1.18262 D58 -2.05857 -0.00000 -0.00002 0.00001 -0.00001 -2.05858 D59 -0.23420 -0.00000 -0.00001 0.00000 -0.00000 -0.23421 D60 -2.57214 -0.00000 -0.00000 0.00000 -0.00000 -2.57214 D61 2.28111 -0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 0.00000 -0.00000 0.00000 -0.05683 D63 3.12940 -0.00000 -0.00000 0.00000 -0.00000 3.12940 D64 -0.20668 0.00000 -0.00000 0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 0.00000 -0.00000 -2.84724 D68 0.46483 -0.00000 -0.00001 0.00000 -0.00001 0.46482 D69 0.48525 -0.00000 -0.00000 0.00000 -0.00000 0.48524 D70 -2.48587 -0.00000 -0.00001 0.00000 -0.00001 -2.48588 D71 -0.25183 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70797 0.00000 0.00001 -0.00000 0.00001 2.70798 D73 2.79023 0.00000 0.00001 -0.00000 0.00001 2.79024 D74 -0.24872 0.00000 0.00000 -0.00000 0.00000 -0.24872 D75 -0.05473 -0.00000 -0.00000 -0.00001 -0.00001 -0.05474 D76 3.07019 -0.00000 -0.00000 -0.00001 -0.00001 3.07018 D77 1.28108 -0.00000 -0.00000 -0.00001 -0.00001 1.28107 D78 -1.87719 -0.00000 -0.00000 -0.00001 -0.00001 -1.87720 D79 -2.67217 -0.00000 -0.00000 -0.00001 -0.00001 -2.67218 D80 0.45275 -0.00000 -0.00000 -0.00001 -0.00001 0.45274 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12191 0.00000 0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95250 -0.00000 0.00000 -0.00001 -0.00001 -2.95251 D86 0.18967 -0.00000 0.00000 -0.00001 -0.00001 0.18966 D87 0.19964 -0.00000 0.00000 -0.00001 -0.00001 0.19963 D88 -2.94138 -0.00000 0.00000 -0.00001 -0.00001 -2.94139 D89 -3.13206 -0.00000 -0.00000 -0.00000 -0.00000 -3.13207 D90 0.02180 -0.00000 -0.00000 -0.00000 -0.00000 0.02180 D91 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 0.00000 -0.00000 -0.00000 -3.12037 D93 3.13405 0.00000 0.00000 0.00000 0.00000 3.13405 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 -0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 -0.00000 0.00000 0.00000 -0.01066 D101 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D105 0.00335 0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 -0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 0.00000 -0.00000 0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 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 0.000019 0.000004 NO Predicted change in Energy=-4.401395D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721853 5.243743 7.310638 2 9 0 -1.084177 8.017503 3.886672 3 9 0 3.938005 9.708400 4.055853 4 8 0 3.114086 5.633786 4.849449 5 1 0 3.284111 5.418555 3.910702 6 7 0 5.213024 7.482195 0.928321 7 7 0 4.354724 6.046537 2.436310 8 7 0 4.959636 7.083851 3.063267 9 7 0 2.065443 7.505611 8.473203 10 7 0 -0.534446 9.408739 15.376960 11 6 0 4.530747 6.334520 1.159207 12 6 0 5.460306 7.926959 2.149602 13 6 0 4.959981 7.156823 4.514375 14 6 0 3.561070 6.918530 5.052942 15 6 0 2.448761 8.030809 4.953235 16 6 0 1.090573 7.559654 4.614041 17 6 0 0.150196 8.435735 4.211157 18 6 0 0.392218 9.854543 4.357360 19 6 0 1.681730 10.263498 4.334157 20 6 0 2.691183 9.395238 4.469499 21 6 0 3.116229 7.540162 6.305738 22 6 0 2.335009 6.873581 7.367700 23 6 0 1.062637 5.467361 8.877215 24 6 0 1.343738 6.721194 9.345027 25 6 0 0.941890 7.282060 10.649755 26 6 0 0.408245 6.470590 11.658905 27 6 0 0.024775 7.012431 12.875026 28 6 0 0.177353 8.385450 13.100739 29 6 0 0.716012 9.205966 12.103637 30 6 0 1.093881 8.652892 10.890209 31 6 0 -0.216228 8.951386 14.359610 32 1 0 4.154026 5.693305 0.375732 33 1 0 5.983958 8.833257 2.413890 34 1 0 0.855407 6.507590 4.707240 35 1 0 -0.445331 10.491073 4.637847 36 1 0 3.761073 8.313010 6.711186 37 1 0 0.503703 4.675691 9.354138 38 1 0 0.298455 5.402888 11.505256 39 1 0 -0.386125 6.376941 13.651048 40 1 0 0.834823 10.268843 12.280668 41 1 0 1.511417 9.282092 10.113461 42 1 0 5.357498 8.124326 4.806920 43 1 0 5.603526 6.368681 4.913103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224088 0.000000 3 F 5.952992 5.301892 0.000000 4 O 2.854453 4.922850 4.232152 0.000000 5 H 3.745768 5.083016 4.341822 0.977998 0.000000 6 N 7.611368 6.978047 4.045136 4.816368 4.107787 7 N 5.597818 5.964051 4.025645 2.744592 1.927279 8 N 5.648840 6.170687 2.986171 2.949439 2.509729 9 N 2.566254 5.587344 5.279370 4.211291 5.163078 10 N 9.354338 11.587254 12.176209 11.763951 12.727059 11 C 6.849802 6.465204 4.486086 4.014454 3.156552 12 C 6.914621 6.771696 3.020717 4.248831 3.758908 13 C 4.686623 6.137314 2.786615 2.416452 2.488883 14 C 3.359289 4.913882 2.986577 1.375416 1.905609 15 C 3.722026 3.690445 2.416082 2.489808 2.934034 16 C 3.610207 2.338424 3.610616 2.803389 3.144933 17 C 4.718654 1.343088 3.998911 4.128314 4.360628 18 C 5.634648 2.403332 3.561582 5.046336 5.314183 19 C 5.836009 3.590958 2.340164 4.873542 5.120588 20 C 5.123142 4.060934 1.350458 3.804173 4.059290 21 C 2.868388 4.870641 3.230875 2.398969 3.203998 22 C 1.742294 5.011681 4.644795 2.913013 3.868945 23 C 1.714274 6.001462 7.035601 4.523168 5.440918 24 C 2.542552 6.113005 6.605224 4.952455 5.915557 25 C 3.989083 7.098248 7.638283 6.409274 7.373839 26 C 4.705119 8.063985 8.986045 7.374992 8.331389 27 C 6.080357 9.112104 10.017955 8.709442 9.670720 28 C 6.766171 9.307302 9.884465 9.180405 10.144516 29 C 6.299505 8.495389 8.683345 8.434125 9.384231 30 C 4.982969 7.361874 7.477403 7.048902 7.998223 31 C 8.196998 10.550256 11.135444 10.608517 11.572077 32 H 7.362778 6.720666 5.450774 4.593382 3.650788 33 H 7.418105 7.265884 2.765473 4.940114 4.603239 34 H 3.020881 2.591361 4.491313 2.425982 2.778323 35 H 6.274948 2.662882 4.490537 6.025567 6.337817 36 H 3.733384 5.616195 3.004864 3.326093 4.055622 37 H 2.445907 6.601685 8.074305 5.293795 6.157395 38 H 4.432404 8.172558 9.342235 7.230550 8.160370 39 H 6.777058 9.925813 11.039225 9.501153 10.452918 40 H 7.123177 8.900015 8.808599 9.049962 9.979010 41 H 4.920200 6.863614 6.539471 6.602160 7.519547 42 H 5.271079 6.507952 2.255737 3.352237 3.524675 43 H 4.699047 6.964018 3.829172 2.596427 2.699487 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175149 6.619198 6.149930 0.000000 10 N 15.668700 14.236180 13.682729 7.618608 0.000000 11 C 1.354978 1.320950 2.090666 7.806646 15.402971 12 C 1.323061 2.200113 1.340256 7.189615 14.597799 13 C 3.609666 2.432576 1.452942 4.916535 12.379645 14 C 4.478747 2.870022 2.437648 3.778855 11.382431 15 C 4.913458 3.728933 3.282256 3.579517 10.929422 16 C 5.530384 4.205558 4.195347 3.980756 11.040843 17 C 6.108886 5.151350 5.126008 4.764277 11.229008 18 C 6.373893 5.821752 5.496609 5.025667 11.067477 19 C 5.639629 5.341300 4.740252 4.988475 11.295377 20 C 4.749670 4.256176 3.530705 4.471229 11.374426 21 C 5.772048 4.328656 3.757658 2.408993 9.955203 22 C 7.079477 5.392761 5.045892 1.301639 8.877445 23 C 9.190767 7.256621 7.183428 2.307229 7.767356 24 C 9.294700 7.566477 7.257186 1.377042 6.865471 25 C 10.620213 8.979679 8.586989 2.459619 5.389694 26 C 11.800622 10.040457 9.745576 3.737147 4.831700 27 C 13.033126 11.342319 10.983103 4.876843 3.509231 28 C 13.203849 11.689782 11.194429 5.074750 2.595180 29 C 12.168903 10.801825 10.209799 4.229919 3.509902 30 C 10.843298 9.428394 8.869441 2.846420 4.832565 31 C 14.561416 13.095680 12.565215 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556615 16.150017 33 H 2.150959 3.228113 2.128696 7.337075 14.521086 34 H 5.849693 4.197012 4.458634 4.079548 11.144115 35 H 7.404790 6.902260 6.580436 5.470551 10.793884 36 H 6.019962 4.874822 4.031711 2.575220 9.733845 37 H 10.052291 8.035292 8.076486 3.350153 7.730064 38 H 11.846859 9.955571 9.788739 4.091092 5.632998 39 H 13.944169 12.180114 11.881835 5.839021 3.491786 40 H 12.482382 11.275148 10.588614 4.862784 3.493093 41 H 10.065204 8.802947 8.150320 2.480580 5.648541 42 H 3.934048 3.307953 2.069108 4.966092 12.169243 43 H 4.155826 2.792452 2.085175 5.146354 12.506357 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536846 0.000000 14 C 4.054937 3.612951 1.517824 0.000000 15 C 4.648302 4.115890 2.694935 1.576178 0.000000 16 C 5.027090 5.030203 3.891597 2.589793 1.477063 17 C 5.737485 5.718928 4.986139 3.826822 2.449091 18 C 6.304456 5.854510 5.307241 4.375571 2.812551 19 C 5.799490 4.950691 4.520049 3.903509 2.440594 20 C 4.869294 3.899463 3.187469 2.689088 1.467800 21 C 5.471857 4.787252 2.599106 1.467586 1.586037 22 C 6.607363 6.172977 3.887437 2.619800 2.679880 23 C 8.505728 8.405350 6.089166 4.793029 4.887763 24 C 8.792849 8.377002 6.049974 4.835028 4.714234 25 C 10.190595 9.648036 7.335095 6.190038 5.939834 26 C 11.280833 10.866056 8.499030 7.333464 7.180807 27 C 12.570750 12.058859 9.709664 8.584823 8.346710 28 C 12.874725 12.167465 9.904983 8.852594 8.465629 29 C 11.940601 11.100766 8.933484 7.939711 7.450614 30 C 10.577301 9.797493 7.605012 6.570291 6.121303 31 C 14.269982 13.503955 11.266865 10.247661 9.819853 32 H 1.080236 3.137226 4.463162 4.871249 5.415292 33 H 3.151148 1.079554 2.875934 4.062162 4.426038 34 H 5.111420 5.455384 4.160075 2.758440 2.217991 35 H 7.357936 6.902362 6.352154 5.383922 3.811580 36 H 5.944013 4.883081 2.756832 2.175855 2.211829 37 H 9.280393 9.329737 7.031196 5.733943 5.865834 38 H 11.216994 10.979249 8.583619 7.387434 7.379618 39 H 13.424736 12.994868 10.614512 9.476344 9.296441 40 H 12.362267 11.380599 9.328285 8.420038 7.829742 41 H 9.898646 8.991839 6.910798 5.949484 5.391869 42 H 4.146411 2.666620 1.086123 2.177527 2.913915 43 H 3.904325 3.175796 1.092841 2.119792 3.566065 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781829 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338353 0.000000 21 C 2.639224 3.739876 4.070967 3.655336 2.644569 22 C 3.098702 4.144574 4.660764 4.595726 3.858132 23 C 4.749013 5.604987 6.334502 6.635178 6.124405 24 C 4.811376 5.542636 5.966582 6.145810 5.721617 25 C 6.043923 6.588876 6.820121 7.023042 6.761739 26 C 7.161126 7.706966 8.047605 8.346247 8.090298 27 C 8.347409 8.780896 8.986838 9.287700 9.134570 28 C 8.575543 8.889765 8.868544 9.090829 9.046397 29 C 7.677543 7.950134 7.780122 7.900367 7.887786 30 C 6.370672 6.748884 6.679403 6.776536 6.657925 31 C 9.930798 10.168149 10.061358 10.287545 10.318155 32 H 5.552591 6.185633 6.878986 6.532078 5.709917 33 H 5.514340 6.117268 6.007300 4.923635 3.922208 34 H 1.082048 2.112146 3.396918 3.863786 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478092 4.393590 4.389305 3.711918 2.709435 37 H 5.579442 6.380685 7.197272 7.603390 7.135747 38 H 7.264154 7.900887 8.421309 8.772892 8.435987 39 H 9.232927 9.676663 9.953501 10.304650 10.143017 40 H 8.135249 8.303373 7.946469 7.991515 8.076114 41 H 5.778193 6.116080 5.891775 5.864513 5.767058 42 H 4.308445 5.250514 5.277287 4.279116 2.972929 43 H 4.677029 5.874031 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093731 4.721150 3.028612 2.508382 1.400587 27 C 7.279500 5.973867 4.409862 3.779599 2.421906 28 C 7.451411 6.309434 5.209330 4.270313 2.794514 29 C 6.492424 5.521799 4.950465 3.765376 2.422025 30 C 5.132780 4.136957 3.768385 2.486257 1.400036 31 C 8.829591 7.727411 6.620466 5.705549 4.229765 32 H 6.297053 7.320485 9.048920 9.455291 10.881062 33 H 5.004243 6.457197 8.793363 8.604250 9.780497 34 H 2.955117 3.066141 4.302757 4.668315 5.993394 35 H 4.916752 5.316826 6.744174 6.290493 6.954508 36 H 1.085129 2.129935 4.480062 3.913375 4.952068 37 H 4.931858 3.482863 1.080094 2.211294 2.943432 38 H 6.288304 4.840439 2.737650 2.738089 2.162679 39 H 8.220289 6.865252 5.071068 4.653252 3.404501 40 H 6.953438 6.157565 5.889789 4.632796 3.404733 41 H 4.484250 3.744120 4.035081 2.678957 2.147580 42 H 2.758802 4.154203 6.486339 6.218799 7.371955 43 H 3.081956 4.118638 6.094772 6.157273 7.448107 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914069 13.229631 13.601006 12.716229 11.343627 33 H 11.051745 12.176314 12.170699 11.035459 9.787409 34 H 6.966130 8.225420 8.627685 7.874474 6.548916 35 H 8.135608 8.953941 8.743107 7.664087 6.696276 36 H 6.254270 7.324230 7.326301 6.256859 4.969273 37 H 2.922794 4.252808 5.282598 5.303604 4.304179 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407723 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612761 9.734915 9.782102 8.715240 7.447431 43 H 8.515115 9.743156 10.027368 9.145587 7.828175 31 32 33 34 35 31 C 0.000000 32 H 15.008766 0.000000 33 H 13.459438 4.166778 0.000000 34 H 10.014429 5.505080 6.080313 0.000000 35 H 9.845598 7.895460 7.002149 4.191046 0.000000 36 H 8.644353 6.866967 4.866069 3.964622 5.170737 37 H 6.622282 9.745366 9.771672 5.007316 7.547366 38 H 4.583020 11.782023 11.258122 6.909673 8.579286 39 H 2.675573 14.046863 13.148580 9.030514 9.907945 40 H 2.676266 13.178777 11.221756 8.456019 7.752477 41 H 4.596075 10.709162 8.915631 6.111909 5.939094 42 H 11.090732 5.195539 2.573252 4.784620 6.269202 43 H 11.391945 4.810916 3.530570 4.754609 7.325200 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591027 2.279967 0.000000 39 H 8.313201 4.706324 2.453947 0.000000 40 H 6.588426 6.321200 4.956458 4.302970 0.000000 41 H 4.192320 4.776085 4.296114 4.955310 2.475529 42 H 2.492068 7.491968 8.824276 10.689301 8.995024 43 H 3.226167 6.971169 8.516632 10.593757 9.603792 41 42 43 41 H 0.000000 42 H 6.655234 0.000000 43 H 7.230287 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257193 0.0643491 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7261715422 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6920278520 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1490. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3445 2647. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1490. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 3228 3102. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001354 -0.000000295 -0.000000087 2 9 -0.000000141 -0.000001717 0.000000009 3 9 -0.000001057 0.000001149 0.000000028 4 8 0.000001162 0.000000702 -0.000000077 5 1 0.000001286 0.000000786 -0.000000079 6 7 0.000000226 0.000001978 0.000000193 7 7 0.000000713 0.000001444 -0.000000123 8 7 0.000000402 0.000001915 0.000000013 9 7 0.000000021 -0.000000091 -0.000000000 10 7 -0.000001196 -0.000001880 0.000000167 11 6 0.000000765 0.000001620 -0.000000089 12 6 -0.000000063 0.000002124 -0.000000092 13 6 0.000000200 0.000001709 0.000000132 14 6 0.000000342 0.000000792 -0.000000042 15 6 0.000000033 0.000000224 0.000000209 16 6 -0.000000037 -0.000000535 -0.000000052 17 6 -0.000000615 -0.000001048 -0.000000074 18 6 -0.000001001 -0.000000634 0.000000112 19 6 -0.000001706 -0.000000548 0.000000133 20 6 -0.000001277 0.000000686 0.000000055 21 6 0.000000066 0.000000612 -0.000000115 22 6 0.000000415 0.000000075 -0.000000047 23 6 0.000001233 -0.000000725 -0.000000097 24 6 0.000000432 -0.000000628 -0.000000044 25 6 0.000000151 -0.000000866 -0.000000050 26 6 0.000000596 -0.000001243 -0.000000031 27 6 0.000000282 -0.000001315 0.000000026 28 6 -0.000000581 -0.000001367 0.000000152 29 6 -0.000001073 -0.000001141 0.000000191 30 6 -0.000000670 -0.000000767 0.000000060 31 6 -0.000000713 -0.000001895 -0.000000381 32 1 0.000001140 0.000001446 -0.000000049 33 1 -0.000000644 0.000002341 0.000000115 34 1 0.000000640 -0.000000717 -0.000000070 35 1 -0.000001640 -0.000001450 0.000000157 36 1 -0.000000422 0.000000916 0.000000067 37 1 0.000001657 -0.000001057 -0.000000145 38 1 0.000001229 -0.000001294 -0.000000121 39 1 0.000000649 -0.000001769 -0.000000115 40 1 -0.000001615 -0.000001028 0.000000077 41 1 -0.000001015 -0.000000514 0.000000053 42 1 -0.000000285 0.000001943 0.000000048 43 1 0.000000754 0.000002062 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002341 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 0.000000345 RMS 0.000000072 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 90 DE= -2.59D-11 DEPred=-4.40D-11 R= 5.89D-01 Trust test= 5.89D-01 RLast= 8.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00147 0.00234 0.00412 0.00975 0.01071 Eigenvalues --- 0.01196 0.01416 0.01520 0.01604 0.01805 Eigenvalues --- 0.01890 0.01900 0.02009 0.02036 0.02098 Eigenvalues --- 0.02104 0.02146 0.02152 0.02159 0.02188 Eigenvalues --- 0.02204 0.02213 0.02229 0.02277 0.02369 Eigenvalues --- 0.02478 0.02522 0.02569 0.02597 0.02725 Eigenvalues --- 0.02907 0.03335 0.04736 0.05350 0.05429 Eigenvalues --- 0.05672 0.06096 0.06534 0.07051 0.07233 Eigenvalues --- 0.07529 0.08355 0.09058 0.10177 0.12212 Eigenvalues --- 0.13161 0.14997 0.15830 0.15910 0.15963 Eigenvalues --- 0.16001 0.16005 0.16008 0.16021 0.16144 Eigenvalues --- 0.16577 0.17664 0.18655 0.20074 0.20972 Eigenvalues --- 0.22033 0.22276 0.22871 0.22989 0.23904 Eigenvalues --- 0.23933 0.24387 0.24574 0.24815 0.24994 Eigenvalues --- 0.25020 0.25510 0.25949 0.26013 0.27820 Eigenvalues --- 0.28959 0.30091 0.30507 0.30843 0.32406 Eigenvalues --- 0.32893 0.33318 0.34295 0.34871 0.35026 Eigenvalues --- 0.35086 0.35163 0.35288 0.35380 0.35415 Eigenvalues --- 0.35464 0.35474 0.35622 0.35724 0.35798 Eigenvalues --- 0.35989 0.36055 0.36614 0.40549 0.41410 Eigenvalues --- 0.42349 0.42559 0.44350 0.45816 0.46481 Eigenvalues --- 0.46669 0.47911 0.48684 0.48754 0.50258 Eigenvalues --- 0.50535 0.51119 0.52159 0.52499 0.53461 Eigenvalues --- 0.55364 0.56774 0.57542 0.58199 0.62552 Eigenvalues --- 0.64530 0.67605 1.28483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-9.20691327D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56974 0.43026 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 -0.00000 0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 0.00000 2.59916 R7 2.56054 0.00000 -0.00000 0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 -0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 -0.00000 0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 0.00000 -0.00000 2.86827 R19 2.05248 0.00000 0.00000 -0.00000 0.00000 2.05248 R20 2.06517 0.00000 0.00000 -0.00000 0.00000 2.06517 R21 2.97854 0.00000 -0.00000 0.00000 -0.00000 2.97854 R22 2.77334 -0.00000 0.00000 -0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 -0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 -0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 0.00000 -0.00000 2.99717 R26 2.54527 0.00000 -0.00000 0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 -0.00000 0.00000 2.04108 R36 2.78910 0.00000 -0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 -0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 -0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 0.00000 -0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 -0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 -0.00000 0.00000 2.04716 A1 1.55417 0.00000 -0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 -0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 -0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 0.00000 0.00000 -0.00000 0.00000 2.09533 A7 2.27728 -0.00000 -0.00000 0.00000 -0.00000 2.27728 A8 1.94944 -0.00000 0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 0.00000 -0.00000 2.00039 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 -0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92440 0.00000 0.00000 0.00000 0.00000 1.92440 A16 1.89002 -0.00000 -0.00000 0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 -0.00000 0.00000 0.00000 1.97542 A22 2.00475 -0.00000 0.00000 -0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 0.00000 0.00000 -0.00000 0.00000 2.11435 A25 2.11269 0.00000 -0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 -0.00000 0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 0.00000 -0.00000 1.95272 A29 2.07615 -0.00000 -0.00000 -0.00000 -0.00000 2.07615 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 -0.00000 0.00000 -0.00000 0.00000 2.09809 A32 2.08312 0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 0.00000 -0.00000 0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 -0.00000 0.00000 2.11886 A41 2.05895 0.00000 0.00000 -0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 -0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12945 -0.00000 -0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94661 -0.00000 0.00000 -0.00000 0.00000 1.94661 A49 1.99233 -0.00000 -0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 0.00000 -0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07706 -0.00000 -0.00000 0.00000 -0.00000 2.07706 A61 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 0.00000 -0.00000 0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 -0.00000 0.00000 0.00000 2.09549 A67 2.09703 0.00000 -0.00000 0.00000 0.00000 2.09703 A68 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 -0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 -0.00000 0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 -0.00000 0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 0.00000 -0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84934 -0.00000 -0.00001 0.00000 -0.00000 -0.84934 D6 1.68032 0.00000 -0.00000 0.00000 -0.00000 1.68032 D7 2.90251 -0.00000 -0.00000 0.00000 -0.00000 2.90250 D8 -0.00796 -0.00000 0.00000 -0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 -0.00000 0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 -0.00000 0.00000 -3.13234 D12 -0.00074 0.00000 -0.00000 0.00000 -0.00000 -0.00074 D13 3.11802 0.00000 0.00000 -0.00000 0.00000 3.11802 D14 0.00550 0.00000 0.00000 -0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 -0.00000 0.00000 -0.00421 D17 3.13527 0.00000 -0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 -0.00000 0.00000 -0.00000 -3.11982 D19 0.01966 0.00000 -0.00000 0.00000 -0.00000 0.01966 D20 -0.84166 0.00000 0.00001 0.00000 0.00001 -0.84165 D21 -2.99531 0.00000 0.00001 0.00000 0.00001 -2.99530 D22 1.21493 0.00000 0.00001 0.00000 0.00001 1.21494 D23 2.27162 0.00000 0.00001 0.00000 0.00001 2.27164 D24 0.11797 0.00000 0.00001 0.00000 0.00001 0.11798 D25 -1.95498 0.00000 0.00001 0.00000 0.00001 -1.95496 D26 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 -0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17677 0.00000 0.00000 -0.00000 0.00000 1.17678 D31 -1.31006 0.00000 -0.00000 0.00000 -0.00000 -1.31006 D32 -2.61582 -0.00000 -0.00000 0.00000 0.00000 -2.61582 D33 -2.99542 0.00000 0.00000 -0.00000 0.00000 -2.99542 D34 0.80093 0.00000 -0.00000 0.00000 -0.00000 0.80093 D35 -0.50483 0.00000 -0.00000 0.00000 0.00000 -0.50483 D36 -0.89807 0.00000 0.00000 -0.00000 0.00000 -0.89807 D37 2.89829 0.00000 -0.00000 0.00000 -0.00000 2.89829 D38 1.59253 -0.00000 -0.00000 0.00000 -0.00000 1.59253 D39 -0.03306 0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44363 0.00000 0.00000 0.00000 0.00000 2.44363 D42 -0.10715 0.00000 0.00000 0.00000 0.00000 -0.10715 D43 0.08073 0.00000 -0.00000 -0.00000 -0.00000 0.08073 D44 2.67714 0.00000 -0.00000 0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 0.00000 0.00000 -0.00000 -0.00000 0.19780 D47 -2.87881 -0.00000 -0.00000 0.00000 -0.00000 -2.87881 D48 0.27920 -0.00000 -0.00000 0.00000 -0.00000 0.27919 D49 -0.25760 -0.00000 -0.00000 0.00000 -0.00000 -0.25761 D50 2.90040 0.00000 -0.00000 0.00000 -0.00000 2.90040 D51 2.30480 -0.00000 -0.00000 0.00000 -0.00000 2.30480 D52 -0.82038 -0.00000 -0.00000 0.00000 -0.00000 -0.82039 D53 0.02714 -0.00000 0.00001 -0.00000 0.00000 0.02714 D54 3.06912 -0.00000 0.00000 -0.00000 0.00000 3.06912 D55 -2.54456 0.00000 0.00001 -0.00000 0.00000 -2.54456 D56 0.49742 0.00000 0.00000 -0.00000 0.00000 0.49743 D57 1.18262 0.00000 0.00001 -0.00000 0.00000 1.18262 D58 -2.05858 0.00000 0.00000 -0.00000 0.00000 -2.05858 D59 -0.23421 0.00000 0.00000 -0.00000 0.00000 -0.23420 D60 -2.57214 0.00000 0.00000 0.00000 0.00000 -2.57214 D61 2.28111 -0.00000 0.00000 -0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 0.00000 0.00000 -0.05682 D63 3.12940 0.00000 0.00000 -0.00000 0.00000 3.12940 D64 -0.20668 0.00000 0.00000 -0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 -0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 0.00000 0.00000 -0.00000 0.00000 -2.84724 D68 0.46482 0.00000 0.00000 -0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 -0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 -0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 0.00000 -0.00000 2.70798 D73 2.79024 -0.00000 -0.00000 0.00000 -0.00000 2.79024 D74 -0.24872 -0.00000 -0.00000 -0.00000 -0.00000 -0.24872 D75 -0.05474 0.00000 0.00001 0.00000 0.00001 -0.05473 D76 3.07018 0.00000 0.00001 0.00000 0.00001 3.07019 D77 1.28107 0.00000 0.00000 0.00000 0.00001 1.28107 D78 -1.87720 0.00000 0.00000 0.00000 0.00001 -1.87719 D79 -2.67218 0.00000 0.00001 0.00000 0.00001 -2.67217 D80 0.45274 0.00000 0.00001 0.00000 0.00001 0.45275 D81 0.00751 -0.00000 -0.00000 0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D83 -3.12191 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 -0.00000 0.00000 -0.00000 0.00000 0.00956 D85 -2.95251 0.00000 0.00000 0.00000 0.00000 -2.95250 D86 0.18966 0.00000 0.00000 0.00000 0.00000 0.18966 D87 0.19963 0.00000 0.00000 0.00000 0.00000 0.19964 D88 -2.94139 0.00000 0.00000 0.00000 0.00000 -2.94138 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13206 D90 0.02180 0.00000 0.00000 0.00000 0.00000 0.02180 D91 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13405 -0.00000 -0.00000 -0.00000 -0.00000 3.13405 D94 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 D102 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00438 -0.00000 -0.00000 -0.00000 -0.00000 -0.00438 D105 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 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 0.000010 0.000004 NO Predicted change in Energy=-1.767873D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721864 5.243737 7.310642 2 9 0 -1.084180 8.017509 3.886691 3 9 0 3.938005 9.708396 4.055846 4 8 0 3.114085 5.633784 4.849446 5 1 0 3.284104 5.418556 3.910697 6 7 0 5.213031 7.482194 0.928317 7 7 0 4.354710 6.046545 2.436303 8 7 0 4.959634 7.083850 3.063263 9 7 0 2.065446 7.505609 8.473203 10 7 0 -0.534462 9.408745 15.376950 11 6 0 4.530739 6.334528 1.159201 12 6 0 5.460317 7.926953 2.149599 13 6 0 4.959981 7.156819 4.514372 14 6 0 3.561070 6.918527 5.052940 15 6 0 2.448764 8.030808 4.953238 16 6 0 1.090573 7.559656 4.614049 17 6 0 0.150196 8.435739 4.211171 18 6 0 0.392221 9.854546 4.357375 19 6 0 1.681733 10.263498 4.334166 20 6 0 2.691186 9.395237 4.469501 21 6 0 3.116234 7.540159 6.305739 22 6 0 2.335014 6.873578 7.367701 23 6 0 1.062646 5.467357 8.877218 24 6 0 1.343743 6.721191 9.345028 25 6 0 0.941891 7.282060 10.649754 26 6 0 0.408252 6.470589 11.658906 27 6 0 0.024778 7.012432 12.875025 28 6 0 0.177346 8.385453 13.100733 29 6 0 0.715999 9.205969 12.103628 30 6 0 1.093872 8.652894 10.890203 31 6 0 -0.216240 8.951390 14.359602 32 1 0 4.154010 5.693319 0.375725 33 1 0 5.983980 8.833244 2.413890 34 1 0 0.855406 6.507592 4.707247 35 1 0 -0.445325 10.491077 4.637870 36 1 0 3.761080 8.313005 6.711185 37 1 0 0.503715 4.675686 9.354142 38 1 0 0.298470 5.402886 11.505261 39 1 0 -0.386118 6.376942 13.651050 40 1 0 0.834802 10.268847 12.280656 41 1 0 1.511403 9.282094 10.113452 42 1 0 5.357499 8.124321 4.806917 43 1 0 5.603526 6.368676 4.913096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224092 0.000000 3 F 5.952995 5.301891 0.000000 4 O 2.854453 4.922852 4.232151 0.000000 5 H 3.745768 5.083015 4.341818 0.977998 0.000000 6 N 7.611373 6.978065 4.045133 4.816372 4.107791 7 N 5.597817 5.964046 4.025632 2.744591 1.927279 8 N 5.648841 6.170692 2.986166 2.949440 2.509731 9 N 2.566254 5.587331 5.279374 4.211292 5.163078 10 N 9.354337 11.587225 12.176213 11.763952 12.727058 11 C 6.849805 6.465210 4.486075 4.014456 3.156554 12 C 6.914625 6.771715 3.020720 4.248835 3.758912 13 C 4.686620 6.137316 2.786615 2.416452 2.488884 14 C 3.359288 4.913883 2.986577 1.375416 1.905608 15 C 3.722029 3.690445 2.416083 2.489808 2.934032 16 C 3.610211 2.338424 3.610615 2.803390 3.144931 17 C 4.718658 1.343088 3.998910 4.128315 4.360626 18 C 5.634651 2.403332 3.561582 5.046336 5.314181 19 C 5.836011 3.590957 2.340164 4.873541 5.120585 20 C 5.123145 4.060934 1.350458 3.804173 4.059287 21 C 2.868388 4.870639 3.230879 2.398970 3.203998 22 C 1.742294 5.011676 4.644799 2.913013 3.868945 23 C 1.714274 6.001458 7.035605 4.523168 5.440918 24 C 2.542552 6.112993 6.605228 4.952456 5.915557 25 C 3.989083 7.098230 7.638287 6.409275 7.373838 26 C 4.705119 8.063972 8.986049 7.374993 8.331389 27 C 6.080357 9.112086 10.017959 8.709443 9.670720 28 C 6.766171 9.307277 9.884469 9.180406 10.144515 29 C 6.299505 8.495360 8.683350 8.434126 9.384230 30 C 4.982969 7.361848 7.477407 7.048902 7.998222 31 C 8.196998 10.550228 11.135448 10.608517 11.572076 32 H 7.362780 6.720668 5.450760 4.593384 3.650789 33 H 7.418110 7.265910 2.765487 4.940118 4.603243 34 H 3.020885 2.591361 4.491312 2.425983 2.778321 35 H 6.274950 2.662883 4.490538 6.025567 6.337815 36 H 3.733383 5.616193 3.004871 3.326093 4.055622 37 H 2.445907 6.601682 8.074309 5.293795 6.157395 38 H 4.432404 8.172551 9.342239 7.230551 8.160371 39 H 6.777058 9.925798 11.039229 9.501154 10.452918 40 H 7.123177 8.899981 8.808603 9.049962 9.979009 41 H 4.920200 6.863584 6.539475 6.602160 7.519546 42 H 5.271076 6.507953 2.255741 3.352237 3.524676 43 H 4.699043 6.964019 3.829173 2.596427 2.699490 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175153 6.619196 6.149931 0.000000 10 N 15.668703 14.236177 13.682731 7.618607 0.000000 11 C 1.354978 1.320950 2.090666 7.806646 15.402969 12 C 1.323061 2.200113 1.340256 7.189620 14.597804 13 C 3.609666 2.432577 1.452942 4.916536 12.379648 14 C 4.478750 2.870019 2.437648 3.778856 11.382432 15 C 4.913465 3.728926 3.282256 3.579514 10.929416 16 C 5.530396 4.205552 4.195350 3.980749 11.040829 17 C 6.108902 5.151344 5.126012 4.764267 11.228985 18 C 6.373908 5.821745 5.496612 5.025656 11.067453 19 C 5.639639 5.341291 4.740253 4.988468 11.295362 20 C 4.749676 4.256165 3.530704 4.471227 11.374420 21 C 5.772051 4.328653 3.757658 2.408993 9.955203 22 C 7.079481 5.392758 5.045893 1.301639 8.877445 23 C 9.190772 7.256620 7.183429 2.307229 7.767355 24 C 9.294704 7.566475 7.257187 1.377042 6.865470 25 C 10.620217 8.979677 8.586990 2.459619 5.389693 26 C 11.800626 10.040456 9.745576 3.737147 4.831699 27 C 13.033130 11.342317 10.983105 4.876842 3.509230 28 C 13.203852 11.689779 11.194430 5.074750 2.595180 29 C 12.168906 10.801822 10.209801 4.229920 3.509901 30 C 10.843301 9.428390 8.869442 2.846421 4.832565 31 C 14.561419 13.095677 12.565216 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556614 16.150013 33 H 2.150959 3.228113 2.128696 7.337083 14.521095 34 H 5.849705 4.197008 4.458637 4.079541 11.144101 35 H 7.404806 6.902253 6.580438 5.470536 10.793851 36 H 6.019964 4.874818 4.031711 2.575222 9.733849 37 H 10.052296 8.035292 8.076487 3.350153 7.730063 38 H 11.846863 9.955570 9.788740 4.091091 5.632997 39 H 13.944173 12.180113 11.881836 5.839020 3.491786 40 H 12.482384 11.275144 10.588616 4.862784 3.493093 41 H 10.065207 8.802942 8.150322 2.480581 5.648541 42 H 3.934048 3.307953 2.069108 4.966092 12.169246 43 H 4.155824 2.792457 2.085175 5.146356 12.506364 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481032 2.536846 0.000000 14 C 4.054937 3.612955 1.517824 0.000000 15 C 4.648301 4.115899 2.694934 1.576177 0.000000 16 C 5.027092 5.030217 3.891598 2.589793 1.477063 17 C 5.737488 5.718945 4.986141 3.826822 2.449091 18 C 6.304457 5.854527 5.307241 4.375571 2.812551 19 C 5.799487 4.950705 4.520049 3.903508 2.440593 20 C 4.869289 3.899473 3.187469 2.689087 1.467800 21 C 5.471857 4.787257 2.599105 1.467586 1.586036 22 C 6.607364 6.172982 3.887437 2.619800 2.679879 23 C 8.505730 8.405354 6.089165 4.793029 4.887763 24 C 8.792850 8.377006 6.049974 4.835028 4.714232 25 C 10.190595 9.648040 7.335097 6.190039 5.939830 26 C 11.280834 10.866061 8.499031 7.333465 7.180805 27 C 12.570750 12.058863 9.709666 8.584824 8.346706 28 C 12.874724 12.167470 9.904986 8.852595 8.465624 29 C 11.940599 11.100771 8.933488 7.939712 7.450608 30 C 10.577300 9.797499 7.605016 6.570292 6.121297 31 C 14.269981 13.503960 11.266868 10.247661 9.819847 32 H 1.080236 3.137226 4.463163 4.871248 5.415288 33 H 3.151148 1.079554 2.875934 4.062169 4.426053 34 H 5.111424 5.455396 4.160076 2.758440 2.217991 35 H 7.357938 6.902379 6.352154 5.383921 3.811579 36 H 5.944012 4.883084 2.756831 2.175856 2.211829 37 H 9.280395 9.329741 7.031195 5.733943 5.865834 38 H 11.216997 10.979252 8.583618 7.387434 7.379617 39 H 13.424737 12.994872 10.614512 9.476344 9.296438 40 H 12.362264 11.380605 9.328290 8.420039 7.829735 41 H 9.898644 8.991845 6.910802 5.949485 5.391862 42 H 4.146411 2.666620 1.086123 2.177527 2.913915 43 H 3.904327 3.175792 1.092841 2.119792 3.566065 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781828 2.387769 1.353004 0.000000 20 C 2.439716 2.728370 2.347079 1.338353 0.000000 21 C 2.639223 3.739874 4.070965 3.655335 2.644570 22 C 3.098699 4.144570 4.660760 4.595723 3.858133 23 C 4.749011 5.604984 6.334499 6.635176 6.124407 24 C 4.811370 5.542627 5.966572 6.145804 5.721616 25 C 6.043914 6.588862 6.820106 7.023033 6.761736 26 C 7.161120 7.706955 8.047594 8.346241 8.090297 27 C 8.347401 8.780882 8.986823 9.287691 9.134568 28 C 8.575531 8.889745 8.868524 9.090816 9.046393 29 C 7.677529 7.950111 7.780097 7.900351 7.887781 30 C 6.370659 6.748863 6.679380 6.776522 6.657920 31 C 9.930785 10.168127 10.061334 10.287531 10.318150 32 H 5.552590 6.185632 6.878983 6.532071 5.709909 33 H 5.514359 6.117292 6.007326 4.923659 3.922227 34 H 1.082048 2.112146 3.396918 3.863785 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478092 4.393589 4.389303 3.711918 2.709437 37 H 5.579441 6.380683 7.197270 7.603389 7.135749 38 H 7.264151 7.900881 8.421303 8.772889 8.435987 39 H 9.232920 9.676652 9.953488 10.304642 10.143015 40 H 8.135232 8.303346 7.946439 7.991497 8.076107 41 H 5.778177 6.116055 5.891748 5.864496 5.767051 42 H 4.308446 5.250515 5.277287 4.279116 2.972929 43 H 4.677030 5.874032 6.294269 5.557451 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.889247 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093731 4.721150 3.028613 2.508382 1.400587 27 C 7.279500 5.973867 4.409862 3.779599 2.421906 28 C 7.451412 6.309434 5.209330 4.270313 2.794514 29 C 6.492424 5.521799 4.950465 3.765376 2.422025 30 C 5.132781 4.136958 3.768385 2.486257 1.400036 31 C 8.829591 7.727411 6.620466 5.705549 4.229764 32 H 6.297052 7.320484 9.048922 9.455291 10.881061 33 H 5.004250 6.457204 8.793368 8.604257 9.780505 34 H 2.955117 3.066138 4.302755 4.668309 5.993386 35 H 4.916748 5.316819 6.744169 6.290480 6.954488 36 H 1.085129 2.129936 4.480062 3.913376 4.952070 37 H 4.931858 3.482863 1.080094 2.211294 2.943432 38 H 6.288304 4.840439 2.737650 2.738089 2.162679 39 H 8.220288 6.865252 5.071068 4.653252 3.404501 40 H 6.953439 6.157566 5.889788 4.632796 3.404733 41 H 4.484251 3.744120 4.035080 2.678957 2.147580 42 H 2.758801 4.154202 6.486338 6.218799 7.371956 43 H 3.081955 4.118638 6.094770 6.157275 7.448110 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914069 13.229631 13.601003 12.716224 11.343623 33 H 11.051751 12.176321 12.170708 11.035469 9.787418 34 H 6.966124 8.225412 8.627673 7.874461 6.548903 35 H 8.135592 8.953920 8.743078 7.664054 6.696246 36 H 6.254270 7.324231 7.326303 6.256864 4.969277 37 H 2.922795 4.252808 5.282597 5.303603 4.304178 38 H 1.084274 2.131150 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612760 9.734916 9.782105 8.715244 7.447434 43 H 8.515116 9.743159 10.027373 9.145594 7.828182 31 32 33 34 35 31 C 0.000000 32 H 15.008762 0.000000 33 H 13.459447 4.166778 0.000000 34 H 10.014416 5.505081 6.080330 0.000000 35 H 9.845567 7.895458 7.002175 4.191046 0.000000 36 H 8.644356 6.866965 4.866074 3.964622 5.170733 37 H 6.622281 9.745369 9.771678 5.007315 7.547362 38 H 4.583020 11.782025 11.258126 6.909671 8.579276 39 H 2.675573 14.046863 13.148586 9.030508 9.907927 40 H 2.676266 13.178770 11.221767 8.456003 7.752437 41 H 4.596075 10.709156 8.915642 6.111894 5.939060 42 H 11.090735 5.195539 2.573252 4.784620 6.269201 43 H 11.391951 4.810920 3.530563 4.754610 7.325199 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591026 2.279969 0.000000 39 H 8.313201 4.706324 2.453947 0.000000 40 H 6.588431 6.321199 4.956458 4.302970 0.000000 41 H 4.192326 4.776084 4.296114 4.955309 2.475529 42 H 2.492066 7.491967 8.824274 10.689301 8.995030 43 H 3.226166 6.971167 8.516631 10.593759 9.603801 41 42 43 41 H 0.000000 42 H 6.655240 0.000000 43 H 7.230296 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257196 0.0643492 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7263523077 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6922086136 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2172. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2422 2266. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2172. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1797 1306. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001328 -0.000000252 -0.000000134 2 9 -0.000000281 -0.000001754 -0.000000043 3 9 -0.000001261 0.000001154 0.000000156 4 8 0.000001139 0.000000642 -0.000000075 5 1 0.000001287 0.000000774 -0.000000076 6 7 0.000000062 0.000002058 -0.000000041 7 7 0.000001097 0.000001468 -0.000000048 8 7 0.000000306 0.000001762 0.000000037 9 7 0.000000087 -0.000000152 -0.000000021 10 7 -0.000001119 -0.000001940 0.000000051 11 6 0.000000775 0.000001568 0.000000001 12 6 -0.000000216 0.000002122 0.000000130 13 6 0.000000289 0.000001733 -0.000000047 14 6 0.000000412 0.000000897 -0.000000039 15 6 -0.000000388 0.000000268 -0.000000020 16 6 0.000000053 -0.000000470 0.000000003 17 6 -0.000000288 -0.000001098 0.000000063 18 6 -0.000001425 -0.000001002 0.000000042 19 6 -0.000001484 0.000000040 0.000000066 20 6 -0.000000826 0.000000234 0.000000176 21 6 0.000000031 0.000000577 0.000000018 22 6 0.000000401 0.000000093 0.000000001 23 6 0.000001177 -0.000000740 -0.000000124 24 6 0.000000487 -0.000000547 -0.000000060 25 6 0.000000123 -0.000000875 -0.000000017 26 6 0.000000569 -0.000001239 -0.000000077 27 6 0.000000249 -0.000001522 -0.000000060 28 6 -0.000000514 -0.000001417 0.000000009 29 6 -0.000000953 -0.000001051 0.000000051 30 6 -0.000000639 -0.000000788 0.000000032 31 6 -0.000000891 -0.000001686 0.000000081 32 1 0.000001184 0.000001423 -0.000000074 33 1 -0.000000678 0.000002441 0.000000102 34 1 0.000000659 -0.000000594 -0.000000072 35 1 -0.000001642 -0.000001385 0.000000092 36 1 -0.000000417 0.000000921 0.000000045 37 1 0.000001646 -0.000001069 -0.000000145 38 1 0.000001189 -0.000001271 -0.000000128 39 1 0.000000607 -0.000001772 -0.000000087 40 1 -0.000001572 -0.000001013 0.000000115 41 1 -0.000000991 -0.000000526 0.000000073 42 1 -0.000000300 0.000001912 0.000000056 43 1 0.000000727 0.000002077 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002441 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 0.000000211 RMS 0.000000058 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 91 DE= -9.55D-12 DEPred=-1.77D-11 R= 5.40D-01 Trust test= 5.40D-01 RLast= 3.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00139 0.00169 0.00322 0.01030 0.01083 Eigenvalues --- 0.01245 0.01428 0.01525 0.01600 0.01804 Eigenvalues --- 0.01889 0.01896 0.02007 0.02048 0.02098 Eigenvalues --- 0.02102 0.02152 0.02158 0.02181 0.02189 Eigenvalues --- 0.02205 0.02212 0.02229 0.02277 0.02386 Eigenvalues --- 0.02478 0.02519 0.02560 0.02596 0.02761 Eigenvalues --- 0.02878 0.03332 0.05052 0.05349 0.05446 Eigenvalues --- 0.05685 0.06127 0.06532 0.07053 0.07305 Eigenvalues --- 0.07961 0.08366 0.09098 0.10202 0.12285 Eigenvalues --- 0.13031 0.15061 0.15810 0.15938 0.15969 Eigenvalues --- 0.16001 0.16008 0.16010 0.16024 0.16141 Eigenvalues --- 0.16660 0.17754 0.18620 0.20030 0.20983 Eigenvalues --- 0.22029 0.22507 0.22820 0.22972 0.23894 Eigenvalues --- 0.23902 0.24390 0.24628 0.24868 0.24994 Eigenvalues --- 0.25031 0.25516 0.25857 0.26016 0.27856 Eigenvalues --- 0.29116 0.30241 0.30567 0.30907 0.32343 Eigenvalues --- 0.32754 0.33314 0.34408 0.34891 0.35027 Eigenvalues --- 0.35151 0.35169 0.35293 0.35384 0.35413 Eigenvalues --- 0.35449 0.35472 0.35600 0.35695 0.35798 Eigenvalues --- 0.35988 0.36059 0.36513 0.40471 0.41682 Eigenvalues --- 0.42384 0.42559 0.43896 0.45824 0.46641 Eigenvalues --- 0.46751 0.47933 0.48529 0.48969 0.50239 Eigenvalues --- 0.50859 0.51219 0.52104 0.52605 0.53424 Eigenvalues --- 0.55422 0.56738 0.57518 0.58270 0.62598 Eigenvalues --- 0.64535 0.67461 1.28457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-8.13640204D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49216 0.50784 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 -0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 0.00000 -0.00000 0.00000 0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 0.00000 0.00000 -0.00000 0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 0.00000 0.00000 -0.00000 0.00000 2.04135 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86827 -0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 0.00000 0.00000 2.05248 R20 2.06517 -0.00000 -0.00000 0.00000 -0.00000 2.06517 R21 2.97854 -0.00000 0.00000 -0.00000 -0.00000 2.97854 R22 2.77334 -0.00000 -0.00000 0.00000 0.00000 2.77334 R23 2.79124 -0.00000 -0.00000 0.00000 0.00000 2.79125 R24 2.77374 -0.00000 -0.00000 0.00000 0.00000 2.77374 R25 2.99717 0.00000 0.00000 -0.00000 0.00000 2.99717 R26 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 0.00000 0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 -0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 -0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 -0.00000 0.00000 0.00000 2.64568 R39 2.61820 0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 0.00000 0.00000 -0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 -0.00000 0.00000 -0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 0.00000 0.00000 2.09533 A7 2.27728 0.00000 0.00000 -0.00000 -0.00000 2.27728 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 -0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 0.00000 -0.00000 0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92440 -0.00000 -0.00000 0.00000 0.00000 1.92440 A16 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 0.00000 -0.00000 0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 0.00000 0.00000 2.11435 A25 2.11269 -0.00000 0.00000 -0.00000 0.00000 2.11269 A26 2.02454 0.00000 -0.00000 0.00000 0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 0.00000 0.00000 2.16552 A28 1.95272 0.00000 0.00000 -0.00000 -0.00000 1.95271 A29 2.07615 0.00000 0.00000 0.00000 0.00000 2.07615 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09809 0.00000 -0.00000 0.00000 0.00000 2.09809 A32 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 -0.00000 0.00000 0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 0.00000 0.00000 2.16626 A40 2.11886 -0.00000 -0.00000 0.00000 0.00000 2.11886 A41 2.05895 0.00000 -0.00000 0.00000 0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 0.00000 0.00000 2.11175 A43 2.10810 0.00000 0.00000 -0.00000 -0.00000 2.10809 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A47 1.92664 0.00000 -0.00000 0.00000 0.00000 1.92664 A48 1.94661 -0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 0.00000 -0.00000 0.00000 1.93177 A53 2.10238 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 0.00000 -0.00000 2.08788 A60 2.07706 0.00000 0.00000 -0.00000 -0.00000 2.07706 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 0.00000 -0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 0.00000 0.00000 2.09549 A67 2.09703 -0.00000 -0.00000 -0.00000 -0.00000 2.09703 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 -0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 0.00000 2.07990 A75 2.09559 0.00000 -0.00000 0.00000 -0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84934 0.00000 0.00000 -0.00000 -0.00000 -0.84935 D6 1.68032 -0.00000 0.00000 -0.00000 -0.00000 1.68032 D7 2.90250 0.00000 0.00000 -0.00000 -0.00000 2.90250 D8 -0.00796 0.00000 -0.00000 0.00000 0.00000 -0.00796 D9 3.13446 0.00000 0.00000 -0.00000 0.00000 3.13446 D10 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11802 0.00000 -0.00000 0.00000 0.00000 3.11802 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 0.00000 -0.00000 -3.13690 D16 -0.00421 0.00000 -0.00000 0.00000 0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 0.00000 0.00000 3.13527 D18 -3.11982 0.00000 0.00000 -0.00000 -0.00000 -3.11982 D19 0.01966 -0.00000 0.00000 -0.00000 -0.00000 0.01966 D20 -0.84165 -0.00000 -0.00001 0.00001 0.00000 -0.84165 D21 -2.99530 -0.00000 -0.00001 0.00001 0.00000 -2.99530 D22 1.21494 -0.00000 -0.00001 0.00001 0.00000 1.21494 D23 2.27164 -0.00000 -0.00001 0.00001 0.00000 2.27164 D24 0.11798 -0.00000 -0.00001 0.00001 0.00000 0.11798 D25 -1.95496 -0.00000 -0.00001 0.00001 0.00000 -1.95496 D26 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 -0.00000 0.00000 0.00000 1.17678 D31 -1.31006 -0.00000 0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61582 0.00000 -0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 -0.00000 -0.00000 0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 -0.00000 -0.00000 0.80093 D35 -0.50483 -0.00000 -0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89807 -0.00000 -0.00000 0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 -0.00000 -0.00000 2.89828 D38 1.59253 -0.00000 0.00000 -0.00000 -0.00000 1.59253 D39 -0.03306 -0.00000 -0.00000 -0.00000 -0.00000 -0.03306 D40 -2.58384 -0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44363 0.00000 -0.00000 0.00000 -0.00000 2.44363 D42 -0.10715 0.00000 -0.00000 0.00000 -0.00000 -0.10715 D43 0.08073 -0.00000 0.00000 0.00000 0.00000 0.08073 D44 2.67714 -0.00000 0.00000 -0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 0.00000 0.00000 0.19780 D47 -2.87881 0.00000 0.00000 -0.00001 -0.00000 -2.87881 D48 0.27919 0.00000 0.00000 -0.00000 -0.00000 0.27919 D49 -0.25761 0.00000 0.00000 -0.00000 -0.00000 -0.25761 D50 2.90040 -0.00000 0.00000 -0.00000 -0.00000 2.90039 D51 2.30480 0.00000 0.00000 -0.00001 -0.00001 2.30479 D52 -0.82039 0.00000 0.00000 -0.00001 -0.00001 -0.82039 D53 0.02714 0.00000 -0.00000 0.00001 0.00001 0.02715 D54 3.06912 -0.00000 -0.00000 0.00001 0.00000 3.06913 D55 -2.54456 -0.00000 -0.00000 0.00001 0.00001 -2.54455 D56 0.49743 -0.00000 -0.00000 0.00000 0.00000 0.49743 D57 1.18262 -0.00000 -0.00000 0.00001 0.00001 1.18263 D58 -2.05858 -0.00000 -0.00000 0.00001 0.00001 -2.05858 D59 -0.23420 -0.00000 -0.00000 0.00000 0.00000 -0.23420 D60 -2.57214 -0.00000 -0.00000 0.00000 0.00000 -2.57214 D61 2.28111 -0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05682 -0.00000 -0.00000 -0.00000 -0.00000 -0.05683 D63 3.12940 -0.00000 -0.00000 0.00000 0.00000 3.12940 D64 -0.20668 -0.00000 -0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 0.00000 0.00000 -2.84724 D68 0.46482 0.00000 -0.00000 0.00000 0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 0.00000 0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 0.00000 0.00000 -0.00000 -0.00000 2.70798 D73 2.79024 -0.00000 0.00000 -0.00000 -0.00000 2.79023 D74 -0.24872 0.00000 0.00000 -0.00000 -0.00000 -0.24872 D75 -0.05473 -0.00000 -0.00000 -0.00001 -0.00001 -0.05474 D76 3.07019 -0.00000 -0.00000 -0.00001 -0.00001 3.07018 D77 1.28107 -0.00000 -0.00000 -0.00001 -0.00001 1.28106 D78 -1.87719 -0.00000 -0.00000 -0.00001 -0.00001 -1.87720 D79 -2.67217 -0.00000 -0.00000 -0.00001 -0.00001 -2.67218 D80 0.45275 -0.00000 -0.00000 -0.00001 -0.00001 0.45274 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95250 -0.00000 -0.00000 -0.00001 -0.00001 -2.95251 D86 0.18966 -0.00000 -0.00000 -0.00001 -0.00001 0.18965 D87 0.19964 -0.00000 -0.00000 -0.00001 -0.00001 0.19963 D88 -2.94138 -0.00000 -0.00000 -0.00001 -0.00001 -2.94139 D89 -3.13206 -0.00000 -0.00000 -0.00000 -0.00000 -3.13207 D90 0.02180 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13405 0.00000 0.00000 0.00000 0.00000 3.13405 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D102 -3.13976 0.00000 0.00000 -0.00000 0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D105 0.00335 0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D108 -0.00167 0.00000 -0.00000 0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-9.893880D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721849 5.243745 7.310636 2 9 0 -1.084183 8.017497 3.886675 3 9 0 3.937994 9.708398 4.055836 4 8 0 3.114087 5.633786 4.849449 5 1 0 3.284110 5.418556 3.910701 6 7 0 5.213045 7.482190 0.928323 7 7 0 4.354720 6.046544 2.436309 8 7 0 4.959639 7.083853 3.063268 9 7 0 2.065441 7.505612 8.473202 10 7 0 -0.534439 9.408739 15.376962 11 6 0 4.530754 6.334523 1.159207 12 6 0 5.460324 7.926953 2.149604 13 6 0 4.959979 7.156827 4.514377 14 6 0 3.561067 6.918532 5.052940 15 6 0 2.448757 8.030807 4.953231 16 6 0 1.090569 7.559650 4.614038 17 6 0 0.150190 8.435730 4.211159 18 6 0 0.392209 9.854538 4.357366 19 6 0 1.681720 10.263494 4.334158 20 6 0 2.691176 9.395237 4.469493 21 6 0 3.116224 7.540165 6.305736 22 6 0 2.335005 6.873583 7.367698 23 6 0 1.062635 5.467363 8.877214 24 6 0 1.343736 6.721195 9.345026 25 6 0 0.941890 7.282061 10.649755 26 6 0 0.408239 6.470592 11.658902 27 6 0 0.024771 7.012432 12.875024 28 6 0 0.177357 8.385450 13.100740 29 6 0 0.716022 9.205965 12.103640 30 6 0 1.093889 8.652892 10.890212 31 6 0 -0.216222 8.951386 14.359612 32 1 0 4.154030 5.693311 0.375731 33 1 0 5.983984 8.833246 2.413894 34 1 0 0.855406 6.507586 4.707233 35 1 0 -0.445339 10.491066 4.637862 36 1 0 3.761066 8.313014 6.711183 37 1 0 0.503702 4.675692 9.354137 38 1 0 0.298443 5.402891 11.505251 39 1 0 -0.386134 6.376943 13.651045 40 1 0 0.834839 10.268841 12.280674 41 1 0 1.511429 9.282091 10.113466 42 1 0 5.357493 8.124331 4.806920 43 1 0 5.603525 6.368687 4.913107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224082 0.000000 3 F 5.952995 5.301889 0.000000 4 O 2.854453 4.922853 4.232152 0.000000 5 H 3.745768 5.083016 4.341817 0.977998 0.000000 6 N 7.611374 6.978072 4.045133 4.816373 4.107792 7 N 5.597817 5.964049 4.025631 2.744591 1.927279 8 N 5.648842 6.170695 2.986166 2.949440 2.509732 9 N 2.566254 5.587342 5.279379 4.211291 5.163077 10 N 9.354338 11.587255 12.176221 11.763951 12.727058 11 C 6.849805 6.465215 4.486073 4.014457 3.156555 12 C 6.914626 6.771720 3.020721 4.248836 3.758913 13 C 4.686623 6.137317 2.786616 2.416453 2.488885 14 C 3.359289 4.913884 2.986577 1.375417 1.905608 15 C 3.722025 3.690446 2.416083 2.489808 2.934030 16 C 3.610205 2.338424 3.610614 2.803390 3.144930 17 C 4.718648 1.343088 3.998909 4.128316 4.360627 18 C 5.634640 2.403333 3.561582 5.046337 5.314182 19 C 5.836001 3.590956 2.340164 4.873540 5.120585 20 C 5.123141 4.060934 1.350458 3.804173 4.059287 21 C 2.868388 4.870639 3.230881 2.398970 3.203998 22 C 1.742294 5.011677 4.644802 2.913013 3.868945 23 C 1.714274 6.001457 7.035607 4.523168 5.440918 24 C 2.542552 6.113002 6.605232 4.952455 5.915556 25 C 3.989083 7.098246 7.638293 6.409274 7.373838 26 C 4.705119 8.063979 8.986055 7.374993 8.331389 27 C 6.080357 9.112099 10.017965 8.709443 9.670719 28 C 6.766171 9.307302 9.884476 9.180405 10.144515 29 C 6.299505 8.495393 8.683357 8.434125 9.384231 30 C 4.982969 7.361879 7.477415 7.048902 7.998223 31 C 8.196998 10.550256 11.135456 10.608516 11.572076 32 H 7.362779 6.720673 5.450759 4.593384 3.650790 33 H 7.418113 7.265915 2.765491 4.940119 4.603245 34 H 3.020882 2.591361 4.491310 2.425983 2.778317 35 H 6.274935 2.662884 4.490538 6.025566 6.337815 36 H 3.733385 5.616192 3.004874 3.326093 4.055622 37 H 2.445907 6.601680 8.074310 5.293795 6.157394 38 H 4.432404 8.172546 9.342244 7.230551 8.160370 39 H 6.777058 9.925805 11.039235 9.501153 10.452918 40 H 7.123177 8.900023 8.808611 9.049962 9.979010 41 H 4.920200 6.863623 6.539483 6.602160 7.519547 42 H 5.271079 6.507954 2.255743 3.352237 3.524677 43 H 4.699048 6.964021 3.829175 2.596427 2.699492 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175155 6.619195 6.149931 0.000000 10 N 15.668706 14.236177 13.682728 7.618607 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402972 12 C 1.323061 2.200113 1.340256 7.189621 14.597804 13 C 3.609666 2.432577 1.452942 4.916533 12.379641 14 C 4.478751 2.870018 2.437648 3.778856 11.382431 15 C 4.913467 3.728925 3.282256 3.579519 10.929425 16 C 5.530398 4.205552 4.195351 3.980759 11.040848 17 C 6.108908 5.151347 5.126015 4.764275 11.229008 18 C 6.373918 5.821749 5.496617 5.025661 11.067471 19 C 5.639648 5.341294 4.740256 4.988470 11.295374 20 C 4.749680 4.256167 3.530706 4.471231 11.374430 21 C 5.772053 4.328653 3.757658 2.408993 9.955202 22 C 7.079483 5.392758 5.045893 1.301639 8.877445 23 C 9.190773 7.256620 7.183429 2.307229 7.767356 24 C 9.294706 7.566475 7.257187 1.377042 6.865471 25 C 10.620219 8.979677 8.586989 2.459619 5.389693 26 C 11.800629 10.040456 9.745577 3.737148 4.831699 27 C 13.033132 11.342317 10.983104 4.876843 3.509230 28 C 13.203855 11.689779 11.194428 5.074750 2.595180 29 C 12.168909 10.801822 10.209798 4.229919 3.509901 30 C 10.843304 9.428390 8.869440 2.846419 4.832565 31 C 14.561422 13.095677 12.565214 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556616 16.150018 33 H 2.150959 3.228113 2.128696 7.337084 14.521094 34 H 5.849703 4.197005 4.458635 4.079555 11.144124 35 H 7.404818 6.902258 6.580443 5.470537 10.793870 36 H 6.019966 4.874819 4.031712 2.575219 9.733843 37 H 10.052297 8.035292 8.076487 3.350153 7.730064 38 H 11.846865 9.955570 9.788741 4.091093 5.632997 39 H 13.944175 12.180113 11.881836 5.839021 3.491786 40 H 12.482387 11.275144 10.588612 4.862783 3.493093 41 H 10.065210 8.802942 8.150318 2.480579 5.648541 42 H 3.934048 3.307953 2.069108 4.966089 12.169238 43 H 4.155824 2.792458 2.085175 5.146350 12.506350 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481032 2.536846 0.000000 14 C 4.054937 3.612956 1.517824 0.000000 15 C 4.648301 4.115901 2.694934 1.576176 0.000000 16 C 5.027093 5.030219 3.891598 2.589793 1.477063 17 C 5.737493 5.718950 4.986142 3.826823 2.449091 18 C 6.304465 5.854535 5.307242 4.375571 2.812551 19 C 5.799493 4.950712 4.520049 3.903507 2.440592 20 C 4.869292 3.899477 3.187469 2.689087 1.467801 21 C 5.471858 4.787258 2.599105 1.467586 1.586036 22 C 6.607364 6.172983 3.887436 2.619800 2.679880 23 C 8.505731 8.405355 6.089166 4.793029 4.887763 24 C 8.792851 8.377007 6.049972 4.835029 4.714236 25 C 10.190597 9.648041 7.335093 6.190039 5.939836 26 C 11.280835 10.866062 8.499030 7.333465 7.180809 27 C 12.570752 12.058864 9.709663 8.584824 8.346712 28 C 12.874726 12.167471 9.904980 8.852594 8.465633 29 C 11.940602 11.100771 8.933480 7.939710 7.450619 30 C 10.577303 9.797498 7.605008 6.570290 6.121307 31 C 14.269984 13.503960 11.266861 10.247660 9.819856 32 H 1.080236 3.137226 4.463163 4.871248 5.415288 33 H 3.151148 1.079554 2.875934 4.062169 4.426056 34 H 5.111420 5.455395 4.160076 2.758440 2.217992 35 H 7.357947 6.902388 6.352154 5.383919 3.811578 36 H 5.944012 4.883086 2.756832 2.175856 2.211829 37 H 9.280396 9.329742 7.031196 5.733943 5.865834 38 H 11.216997 10.979255 8.583620 7.387435 7.379618 39 H 13.424738 12.994873 10.614511 9.476345 9.296442 40 H 12.362268 11.380603 9.328279 8.420037 7.829748 41 H 9.898648 8.991844 6.910792 5.949483 5.391875 42 H 4.146411 2.666620 1.086123 2.177527 2.913914 43 H 3.904327 3.175791 1.092841 2.119792 3.566064 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781827 2.387768 1.353004 0.000000 20 C 2.439716 2.728370 2.347079 1.338353 0.000000 21 C 2.639224 3.739873 4.070962 3.655331 2.644569 22 C 3.098702 4.144570 4.660757 4.595720 3.858133 23 C 4.749013 5.604983 6.334494 6.635171 6.124406 24 C 4.811378 5.542633 5.966574 6.145805 5.721619 25 C 6.043926 6.588874 6.820114 7.023037 6.761742 26 C 7.161127 7.706960 8.047595 8.346241 8.090300 27 C 8.347411 8.780892 8.986828 9.287694 9.134573 28 C 8.575548 8.889765 8.868538 9.090825 9.046401 29 C 7.677551 7.950138 7.780120 7.900366 7.887792 30 C 6.370679 6.748887 6.679401 6.776535 6.657930 31 C 9.930803 10.168149 10.061352 10.287542 10.318159 32 H 5.552590 6.185637 6.878991 6.532078 5.709911 33 H 5.514362 6.117298 6.007334 4.923667 3.922232 34 H 1.082048 2.112146 3.396918 3.863784 3.430030 35 H 3.309498 2.182003 1.088730 2.160649 3.326698 36 H 3.478092 4.393587 4.389299 3.711913 2.709436 37 H 5.579442 6.380680 7.197264 7.603383 7.135747 38 H 7.264152 7.900878 8.421296 8.772884 8.435988 39 H 9.232927 9.676657 9.953489 10.304643 10.143018 40 H 8.135258 8.303380 7.946470 7.991517 8.076120 41 H 5.778203 6.116087 5.891777 5.864516 5.767064 42 H 4.308446 5.250515 5.277287 4.279116 2.972928 43 H 4.677030 5.874033 6.294269 5.557451 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093731 4.721151 3.028612 2.508382 1.400587 27 C 7.279500 5.973868 4.409862 3.779599 2.421906 28 C 7.451411 6.309434 5.209330 4.270313 2.794514 29 C 6.492423 5.521798 4.950466 3.765376 2.422025 30 C 5.132779 4.136957 3.768386 2.486257 1.400036 31 C 8.829590 7.727411 6.620466 5.705549 4.229764 32 H 6.297052 7.320485 9.048922 9.455292 10.881063 33 H 5.004252 6.457206 8.793370 8.604258 9.780506 34 H 2.955120 3.066145 4.302761 4.668321 5.993402 35 H 4.916742 5.316813 6.744159 6.290478 6.954493 36 H 1.085129 2.129935 4.480062 3.913374 4.952066 37 H 4.931858 3.482863 1.080094 2.211294 2.943433 38 H 6.288306 4.840440 2.737649 2.738090 2.162679 39 H 8.220289 6.865252 5.071067 4.653252 3.404501 40 H 6.953436 6.157565 5.889789 4.632796 3.404733 41 H 4.484248 3.744119 4.035082 2.678957 2.147580 42 H 2.758801 4.154201 6.486338 6.218797 7.371953 43 H 3.081954 4.118636 6.094770 6.157270 7.448102 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914070 13.229633 13.601007 12.716229 11.343628 33 H 11.051753 12.176322 12.170707 11.035467 9.787417 34 H 6.966135 8.225426 8.627693 7.874486 6.548927 35 H 8.135589 8.953922 8.743092 7.664077 6.696267 36 H 6.254270 7.324230 7.326299 6.256856 4.969269 37 H 2.922794 4.252808 5.282598 5.303605 4.304180 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612760 9.734913 9.782098 8.715234 7.447425 43 H 8.515113 9.743153 10.027361 9.145578 7.828167 31 32 33 34 35 31 C 0.000000 32 H 15.008767 0.000000 33 H 13.459446 4.166777 0.000000 34 H 10.014438 5.505077 6.080330 0.000000 35 H 9.845584 7.895468 7.002185 4.191046 0.000000 36 H 8.644351 6.866966 4.866077 3.964625 5.170726 37 H 6.622283 9.745369 9.771679 5.007319 7.547351 38 H 4.583020 11.782025 11.258130 6.909675 8.579264 39 H 2.675573 14.046864 13.148588 9.030518 9.907925 40 H 2.676266 13.178777 11.221763 8.456032 7.752471 41 H 4.596074 10.709162 8.915639 6.111923 5.939090 42 H 11.090727 5.195539 2.573252 4.784620 6.269200 43 H 11.391938 4.810920 3.530562 4.754610 7.325198 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591029 2.279965 0.000000 39 H 8.313201 4.706324 2.453947 0.000000 40 H 6.588421 6.321201 4.956457 4.302970 0.000000 41 H 4.192315 4.776087 4.296114 4.955309 2.475529 42 H 2.492067 7.491968 8.824277 10.689301 8.995016 43 H 3.226165 6.971168 8.516632 10.593755 9.603781 41 42 43 41 H 0.000000 42 H 6.655226 0.000000 43 H 7.230277 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257192 0.0643491 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7259863424 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6918426577 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000002 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1764. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 2421 2004. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1764. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2831 1362. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001347 -0.000000301 -0.000000089 2 9 -0.000000176 -0.000001727 -0.000000016 3 9 -0.000001144 0.000001169 0.000000142 4 8 0.000001156 0.000000728 -0.000000113 5 1 0.000001302 0.000000782 -0.000000047 6 7 0.000000071 0.000002086 0.000000018 7 7 0.000001061 0.000001447 -0.000000106 8 7 0.000000352 0.000001811 0.000000042 9 7 0.000000010 -0.000000108 0.000000013 10 7 -0.000001140 -0.000001960 -0.000000023 11 6 0.000000706 0.000001538 -0.000000006 12 6 -0.000000178 0.000002133 0.000000086 13 6 0.000000325 0.000001754 -0.000000032 14 6 0.000000351 0.000000600 -0.000000013 15 6 -0.000000197 0.000000484 -0.000000023 16 6 0.000000060 -0.000000524 0.000000042 17 6 -0.000000562 -0.000001033 0.000000025 18 6 -0.000001229 -0.000000979 0.000000115 19 6 -0.000001435 -0.000000070 0.000000071 20 6 -0.000001163 0.000000290 0.000000092 21 6 0.000000113 0.000000597 -0.000000068 22 6 0.000000392 0.000000055 -0.000000003 23 6 0.000001226 -0.000000705 -0.000000123 24 6 0.000000456 -0.000000595 -0.000000033 25 6 0.000000138 -0.000000867 -0.000000016 26 6 0.000000645 -0.000001233 -0.000000120 27 6 0.000000268 -0.000001637 -0.000000055 28 6 -0.000000508 -0.000001485 -0.000000100 29 6 -0.000000950 -0.000000960 -0.000000074 30 6 -0.000000676 -0.000000842 0.000000007 31 6 -0.000000933 -0.000001572 0.000000344 32 1 0.000001160 0.000001437 -0.000000071 33 1 -0.000000676 0.000002421 0.000000116 34 1 0.000000644 -0.000000666 -0.000000042 35 1 -0.000001675 -0.000001389 0.000000053 36 1 -0.000000414 0.000000924 0.000000066 37 1 0.000001647 -0.000001051 -0.000000153 38 1 0.000001234 -0.000001269 -0.000000100 39 1 0.000000636 -0.000001775 -0.000000055 40 1 -0.000001632 -0.000000986 0.000000112 41 1 -0.000001035 -0.000000516 0.000000075 42 1 -0.000000303 0.000001925 0.000000061 43 1 0.000000726 0.000002070 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002421 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 0.000000265 RMS 0.000000052 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 92 DE= -1.91D-11 DEPred=-9.89D-12 R= 1.93D+00 Trust test= 1.93D+00 RLast= 3.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00166 0.00263 0.00338 0.00963 0.01077 Eigenvalues --- 0.01209 0.01382 0.01510 0.01602 0.01806 Eigenvalues --- 0.01890 0.01899 0.01997 0.02036 0.02098 Eigenvalues --- 0.02104 0.02142 0.02152 0.02159 0.02188 Eigenvalues --- 0.02204 0.02213 0.02230 0.02275 0.02371 Eigenvalues --- 0.02476 0.02521 0.02563 0.02589 0.02726 Eigenvalues --- 0.02876 0.03342 0.04760 0.05373 0.05442 Eigenvalues --- 0.05690 0.06122 0.06532 0.07044 0.07217 Eigenvalues --- 0.07548 0.08361 0.09054 0.10160 0.12260 Eigenvalues --- 0.13107 0.14891 0.15817 0.15905 0.15963 Eigenvalues --- 0.16000 0.16001 0.16008 0.16024 0.16142 Eigenvalues --- 0.16594 0.17644 0.18624 0.20103 0.20987 Eigenvalues --- 0.22036 0.22360 0.22880 0.22972 0.23899 Eigenvalues --- 0.23933 0.24389 0.24498 0.24847 0.24998 Eigenvalues --- 0.25025 0.25515 0.25853 0.26015 0.27733 Eigenvalues --- 0.29067 0.29951 0.30476 0.30862 0.32350 Eigenvalues --- 0.32926 0.33311 0.34274 0.34863 0.35017 Eigenvalues --- 0.35094 0.35165 0.35288 0.35379 0.35417 Eigenvalues --- 0.35448 0.35476 0.35615 0.35711 0.35799 Eigenvalues --- 0.35991 0.36056 0.36627 0.40421 0.41457 Eigenvalues --- 0.42257 0.42559 0.44442 0.45826 0.46547 Eigenvalues --- 0.46663 0.47902 0.48603 0.48842 0.50226 Eigenvalues --- 0.50641 0.51126 0.52131 0.52494 0.53470 Eigenvalues --- 0.55395 0.56776 0.57567 0.58205 0.62525 Eigenvalues --- 0.64547 0.67579 1.28387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-5.23185432D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66032029D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97854 0.00000 0.00000 0.00001 0.00001 2.97855 R22 2.77334 0.00000 0.00000 -0.00000 -0.00000 2.77333 R23 2.79125 -0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99717 R26 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 -0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27728 -0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 -0.00000 0.00000 -0.00000 -0.00000 1.94943 A9 2.00039 -0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92440 -0.00000 0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 -0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 0.00000 -0.00001 -0.00001 2.02454 A27 2.16552 -0.00000 0.00000 -0.00000 -0.00000 2.16552 A28 1.95271 0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07615 -0.00000 0.00000 -0.00000 -0.00000 2.07615 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09809 A32 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00001 0.00001 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 0.00000 -0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 0.00000 -0.00001 -0.00001 2.11885 A41 2.05895 -0.00000 0.00000 -0.00000 -0.00000 2.05894 A42 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A43 2.10809 0.00000 0.00000 0.00001 0.00001 2.10810 A44 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 0.00000 0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94661 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 0.00000 -0.00000 -0.00000 2.24897 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 0.00000 -0.00000 -0.00000 2.20791 A58 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A61 2.10750 0.00000 0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09703 -0.00000 0.00000 0.00000 0.00000 2.09703 A68 2.09245 0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00666 D2 3.13245 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 -0.00000 -0.00000 3.12291 D5 -0.84935 0.00000 0.00000 0.00002 0.00002 -0.84933 D6 1.68032 -0.00000 0.00000 0.00001 0.00001 1.68033 D7 2.90250 0.00000 0.00000 0.00001 0.00001 2.90251 D8 -0.00796 0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11802 -0.00000 0.00000 -0.00001 -0.00001 3.11801 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11982 0.00000 0.00000 0.00001 0.00001 -3.11981 D19 0.01966 0.00000 0.00000 0.00001 0.00001 0.01966 D20 -0.84165 -0.00000 0.00000 -0.00002 -0.00002 -0.84167 D21 -2.99530 0.00000 0.00000 -0.00002 -0.00002 -2.99532 D22 1.21494 -0.00000 0.00000 -0.00002 -0.00002 1.21492 D23 2.27164 -0.00000 0.00000 -0.00003 -0.00003 2.27161 D24 0.11798 -0.00000 0.00000 -0.00003 -0.00003 0.11795 D25 -1.95496 -0.00000 0.00000 -0.00003 -0.00003 -1.95499 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17678 0.00000 0.00000 -0.00000 -0.00000 1.17677 D31 -1.31006 0.00000 0.00000 0.00000 0.00000 -1.31006 D32 -2.61582 0.00000 0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 -0.00000 0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 0.00000 0.00000 0.80093 D35 -0.50483 0.00000 0.00000 0.00000 0.00000 -0.50482 D36 -0.89807 -0.00000 0.00000 -0.00000 -0.00000 -0.89807 D37 2.89828 -0.00000 0.00000 0.00000 0.00000 2.89829 D38 1.59253 0.00000 0.00000 0.00001 0.00001 1.59253 D39 -0.03306 -0.00000 0.00000 -0.00000 -0.00000 -0.03306 D40 -2.58384 -0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44363 -0.00000 0.00000 -0.00000 -0.00000 2.44363 D42 -0.10715 -0.00000 0.00000 0.00000 0.00000 -0.10715 D43 0.08073 0.00000 0.00000 -0.00000 -0.00000 0.08073 D44 2.67714 0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 -0.00001 -0.00001 -2.39861 D46 0.19780 -0.00000 0.00000 -0.00001 -0.00001 0.19780 D47 -2.87881 0.00000 0.00000 0.00002 0.00002 -2.87879 D48 0.27919 0.00000 0.00000 0.00002 0.00002 0.27921 D49 -0.25761 0.00000 0.00000 0.00002 0.00002 -0.25759 D50 2.90039 0.00000 0.00000 0.00001 0.00001 2.90041 D51 2.30479 0.00000 0.00000 0.00003 0.00003 2.30482 D52 -0.82039 0.00000 0.00000 0.00002 0.00002 -0.82037 D53 0.02715 -0.00000 0.00000 -0.00003 -0.00003 0.02711 D54 3.06913 -0.00000 0.00000 -0.00003 -0.00003 3.06910 D55 -2.54455 -0.00000 0.00000 -0.00003 -0.00003 -2.54458 D56 0.49743 -0.00000 0.00000 -0.00002 -0.00002 0.49741 D57 1.18263 -0.00000 0.00000 -0.00004 -0.00004 1.18259 D58 -2.05858 -0.00000 0.00000 -0.00003 -0.00003 -2.05860 D59 -0.23420 0.00000 0.00000 -0.00001 -0.00001 -0.23421 D60 -2.57214 0.00000 0.00000 -0.00001 -0.00001 -2.57215 D61 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 0.00000 0.00000 0.00000 0.00000 -0.05682 D63 3.12940 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 0.00000 0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 0.00000 -0.00000 -0.00000 2.91832 D67 -2.84724 0.00000 0.00000 -0.00001 -0.00001 -2.84725 D68 0.46482 -0.00000 0.00000 -0.00001 -0.00001 0.46481 D69 0.48524 -0.00000 0.00000 -0.00001 -0.00001 0.48524 D70 -2.48588 -0.00000 0.00000 -0.00001 -0.00001 -2.48589 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00001 0.00001 2.70798 D73 2.79023 0.00000 0.00000 0.00002 0.00002 2.79025 D74 -0.24872 0.00000 0.00000 0.00001 0.00001 -0.24871 D75 -0.05474 0.00000 0.00000 0.00003 0.00003 -0.05472 D76 3.07018 0.00000 0.00000 0.00003 0.00003 3.07020 D77 1.28106 0.00000 0.00000 0.00003 0.00003 1.28109 D78 -1.87720 0.00000 0.00000 0.00003 0.00003 -1.87717 D79 -2.67218 0.00000 0.00000 0.00003 0.00003 -2.67216 D80 0.45274 0.00000 0.00000 0.00002 0.00002 0.45276 D81 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 0.00000 -0.00000 -0.00000 3.13898 D83 -3.12191 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95251 0.00000 0.00000 0.00003 0.00003 -2.95248 D86 0.18965 0.00000 0.00000 0.00003 0.00003 0.18968 D87 0.19963 0.00000 0.00000 0.00003 0.00003 0.19966 D88 -2.94139 0.00000 0.00000 0.00003 0.00003 -2.94136 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13206 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02180 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12036 D93 3.13405 -0.00000 0.00000 -0.00000 -0.00000 3.13405 D94 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D102 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D105 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.786399D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721881 5.243727 7.310650 2 9 0 -1.084163 8.017529 3.886690 3 9 0 3.938034 9.708398 4.055890 4 8 0 3.114079 5.633782 4.849442 5 1 0 3.284100 5.418553 3.910694 6 7 0 5.212987 7.482206 0.928311 7 7 0 4.354709 6.046533 2.436298 8 7 0 4.959625 7.083844 3.063257 9 7 0 2.065453 7.505603 8.473205 10 7 0 -0.534488 9.408751 15.376938 11 6 0 4.530716 6.334527 1.159196 12 6 0 5.460282 7.926961 2.149593 13 6 0 4.959984 7.156805 4.514366 14 6 0 3.561075 6.918519 5.052942 15 6 0 2.448774 8.030812 4.953252 16 6 0 1.090582 7.559668 4.614063 17 6 0 0.150213 8.435754 4.211174 18 6 0 0.392245 9.854560 4.357368 19 6 0 1.681759 10.263510 4.334169 20 6 0 2.691205 9.395241 4.469520 21 6 0 3.116249 7.540148 6.305745 22 6 0 2.335027 6.873569 7.367707 23 6 0 1.062658 5.467349 8.877224 24 6 0 1.343749 6.721186 9.345030 25 6 0 0.941891 7.282057 10.649753 26 6 0 0.408274 6.470584 11.658915 27 6 0 0.024793 7.012428 12.875031 28 6 0 0.177332 8.385455 13.100726 29 6 0 0.715963 9.205974 12.103611 30 6 0 1.093843 8.652896 10.890190 31 6 0 -0.216260 8.951395 14.359592 32 1 0 4.153988 5.693317 0.375720 33 1 0 5.983932 8.833259 2.413882 34 1 0 0.855407 6.507607 4.707268 35 1 0 -0.445301 10.491098 4.637846 36 1 0 3.761103 8.312987 6.711192 37 1 0 0.503726 4.675679 9.354148 38 1 0 0.298517 5.402876 11.505280 39 1 0 -0.386084 6.376936 13.651064 40 1 0 0.834743 10.268857 12.280629 41 1 0 1.511358 9.282099 10.113432 42 1 0 5.357511 8.124302 4.806914 43 1 0 5.603526 6.368655 4.913081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224114 0.000000 3 F 5.952990 5.301899 0.000000 4 O 2.854453 4.922843 4.232153 0.000000 5 H 3.745770 5.083009 4.341828 0.977998 0.000000 6 N 7.611364 6.978014 4.045143 4.816363 4.107782 7 N 5.597820 5.964042 4.025661 2.744593 1.927279 8 N 5.648838 6.170671 2.986176 2.949437 2.509726 9 N 2.566254 5.587331 5.279350 4.211293 5.163079 10 N 9.354337 11.587210 12.176181 11.763953 12.727059 11 C 6.849802 6.465183 4.486102 4.014452 3.156549 12 C 6.914615 6.771667 3.020716 4.248826 3.758903 13 C 4.686618 6.137307 2.786612 2.416452 2.488880 14 C 3.359287 4.913879 2.986576 1.375415 1.905609 15 C 3.722035 3.690444 2.416081 2.489811 2.934040 16 C 3.610222 2.338424 3.610620 2.803387 3.144936 17 C 4.718679 1.343088 3.998915 4.128309 4.360624 18 C 5.634677 2.403331 3.561582 5.046333 5.314179 19 C 5.836032 3.590960 2.340163 4.873543 5.120589 20 C 5.123151 4.060935 1.350459 3.804173 4.059292 21 C 2.868388 4.870645 3.230864 2.398969 3.203999 22 C 1.742294 5.011685 4.644784 2.913014 3.868947 23 C 1.714274 6.001474 7.035591 4.523168 5.440920 24 C 2.542552 6.112998 6.605207 4.952457 5.915558 25 C 3.989083 7.098228 7.638261 6.409276 7.373840 26 C 4.705119 8.063987 8.986025 7.374994 8.331391 27 C 6.080357 9.112095 10.017932 8.709444 9.670721 28 C 6.766171 9.307265 9.884438 9.180407 10.144516 29 C 6.299504 8.495331 8.683317 8.434126 9.384231 30 C 4.982968 7.361821 7.477377 7.048903 7.998222 31 C 8.196998 10.550215 11.135416 10.608518 11.572077 32 H 7.362780 6.720647 5.450794 4.593381 3.650786 33 H 7.418097 7.265849 2.765458 4.940108 4.603233 34 H 3.020888 2.591360 4.491319 2.425981 2.778330 35 H 6.274987 2.662878 4.490537 6.025569 6.337815 36 H 3.733381 5.616201 3.004847 3.326092 4.055622 37 H 2.445907 6.601700 8.074297 5.293796 6.157397 38 H 4.432405 8.172584 9.342217 7.230552 8.160373 39 H 6.777058 9.925817 11.039203 9.501155 10.452921 40 H 7.123176 8.899938 8.808568 9.049963 9.979008 41 H 4.920198 6.863539 6.539442 6.602160 7.519545 42 H 5.271073 6.507947 2.255728 3.352236 3.524673 43 H 4.699039 6.964012 3.829168 2.596428 2.699483 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175142 6.619201 6.149931 0.000000 10 N 15.668690 14.236183 13.682734 7.618608 0.000000 11 C 1.354979 1.320950 2.090666 7.806643 15.402965 12 C 1.323061 2.200113 1.340256 7.189609 14.597795 13 C 3.609666 2.432576 1.452942 4.916541 12.379659 14 C 4.478743 2.870025 2.437647 3.778856 11.382432 15 C 4.913450 3.728942 3.282255 3.579505 10.929401 16 C 5.530370 4.205563 4.195343 3.980738 11.040807 17 C 6.108856 5.151344 5.125994 4.764267 11.228973 18 C 6.373856 5.821743 5.496594 5.025668 11.067452 19 C 5.639600 5.341298 4.740242 4.988476 11.295358 20 C 4.749657 4.256181 3.530702 4.471218 11.374403 21 C 5.772041 4.328659 3.757656 2.408994 9.955205 22 C 7.079471 5.392763 5.045892 1.301639 8.877446 23 C 9.190761 7.256623 7.183427 2.307229 7.767355 24 C 9.294693 7.566480 7.257186 1.377042 6.865471 25 C 10.620205 8.979682 8.586990 2.459619 5.389694 26 C 11.800615 10.040460 9.745574 3.737145 4.831700 27 C 13.033118 11.342322 10.983104 4.876841 3.509230 28 C 13.203839 11.689784 11.194432 5.074750 2.595181 29 C 12.168892 10.801828 10.209805 4.229921 3.509902 30 C 10.843288 9.428396 8.869446 2.846422 4.832565 31 C 14.561406 13.095683 12.565219 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556613 16.150009 33 H 2.150959 3.228113 2.128696 7.337066 14.521081 34 H 5.849689 4.197024 4.458635 4.079521 11.144070 35 H 7.404749 6.902251 6.580421 5.470562 10.793865 36 H 6.019957 4.874823 4.031709 2.575226 9.733856 37 H 10.052286 8.035294 8.076485 3.350152 7.730062 38 H 11.846852 9.955572 9.788735 4.091088 5.632998 39 H 13.944162 12.180117 11.881834 5.839019 3.491786 40 H 12.482371 11.275151 10.588622 4.862787 3.493093 41 H 10.065193 8.802949 8.150327 2.480585 5.648542 42 H 3.934049 3.307953 2.069108 4.966097 12.169259 43 H 4.155829 2.792447 2.085175 5.146367 12.506386 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612946 1.517824 0.000000 15 C 4.648303 4.115880 2.694936 1.576181 0.000000 16 C 5.027087 5.030188 3.891594 2.589792 1.477061 17 C 5.737467 5.718900 4.986134 3.826821 2.449090 18 C 6.304433 5.854477 5.307237 4.375573 2.812551 19 C 5.799475 4.950663 4.520049 3.903514 2.440597 20 C 4.869293 3.899448 3.187470 2.689090 1.467799 21 C 5.471856 4.787245 2.599105 1.467585 1.586036 22 C 6.607362 6.172971 3.887438 2.619800 2.679878 23 C 8.505726 8.405344 6.089166 4.793027 4.887762 24 C 8.792846 8.376996 6.049978 4.835028 4.714226 25 C 10.190591 9.648030 7.335103 6.190038 5.939820 26 C 11.280831 10.866049 8.499032 7.333463 7.180799 27 C 12.570747 12.058853 9.709669 8.584822 8.346698 28 C 12.874719 12.167461 9.904995 8.852595 8.465610 29 C 11.940594 11.100762 8.933502 7.939713 7.450590 30 C 10.577295 9.797490 7.605029 6.570293 6.121279 31 C 14.269977 13.503951 11.266878 10.247662 9.819833 32 H 1.080236 3.137227 4.463162 4.871250 5.415296 33 H 3.151148 1.079554 2.875934 4.062155 4.426021 34 H 5.111426 5.455377 4.160074 2.758438 2.217990 35 H 7.357910 6.902327 6.352154 5.383927 3.811582 36 H 5.944011 4.883074 2.756831 2.175855 2.211829 37 H 9.280391 9.329732 7.031196 5.733941 5.865835 38 H 11.216993 10.979240 8.583614 7.387430 7.379616 39 H 13.424734 12.994861 10.614513 9.476342 9.296433 40 H 12.362259 11.380597 9.328308 8.420042 7.829713 41 H 9.898638 8.991837 6.910820 5.949487 5.391839 42 H 4.146412 2.666620 1.086123 2.177527 2.913915 43 H 3.904323 3.175800 1.092841 2.119792 3.566068 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412487 1.446708 0.000000 19 C 2.781832 2.387772 1.353006 0.000000 20 C 2.439716 2.728370 2.347077 1.338354 0.000000 21 C 2.639222 3.739881 4.070979 3.655348 2.644570 22 C 3.098698 4.144579 4.660778 4.595738 3.858132 23 C 4.749012 5.604999 6.334522 6.635193 6.124407 24 C 4.811361 5.542631 5.966588 6.145815 5.721609 25 C 6.043900 6.588860 6.820117 7.023038 6.761725 26 C 7.161116 7.706967 8.047617 8.346254 8.090290 27 C 8.347392 8.780889 8.986841 9.287701 9.134559 28 C 8.575511 8.889736 8.868527 9.090815 9.046377 29 C 7.677499 7.950087 7.780086 7.900340 7.887760 30 C 6.370629 6.748840 6.679371 6.776513 6.657901 31 C 9.930764 10.168116 10.061336 10.287528 10.318134 32 H 5.552592 6.185619 6.878965 6.532066 5.709918 33 H 5.514318 6.117234 6.007259 4.923597 3.922183 34 H 1.082048 2.112146 3.396917 3.863789 3.430031 35 H 3.309499 2.182000 1.088730 2.160649 3.326697 36 H 3.478092 4.393597 4.389321 3.711933 2.709437 37 H 5.579444 6.380699 7.197294 7.603407 7.135750 38 H 7.264158 7.900907 8.421337 8.772910 8.435986 39 H 9.232918 9.676666 9.953514 10.304657 10.143008 40 H 8.135194 8.303310 7.946415 7.991476 8.076081 41 H 5.778137 6.116017 5.891722 5.864476 5.767025 42 H 4.308443 5.250510 5.277285 4.279117 2.972928 43 H 4.677028 5.874028 6.294267 5.557454 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.889246 2.423843 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588804 2.539608 1.475929 0.000000 26 C 6.093729 4.721148 3.028614 2.508381 1.400587 27 C 7.279499 5.973866 4.409863 3.779599 2.421906 28 C 7.451412 6.309434 5.209329 4.270313 2.794513 29 C 6.492427 5.521800 4.950463 3.765376 2.422025 30 C 5.132784 4.136958 3.768383 2.486257 1.400035 31 C 8.829592 7.727411 6.620465 5.705549 4.229764 32 H 6.297053 7.320485 9.048920 9.455289 10.881058 33 H 5.004232 6.457188 8.793354 8.604241 9.780490 34 H 2.955110 3.066127 4.302746 4.668290 5.993361 35 H 4.916771 5.316849 6.744207 6.290511 6.954515 36 H 1.085129 2.129937 4.480062 3.913379 4.952074 37 H 4.931858 3.482862 1.080094 2.211294 2.943431 38 H 6.288300 4.840436 2.737653 2.738089 2.162678 39 H 8.220286 6.865250 5.071069 4.653252 3.404501 40 H 6.953443 6.157567 5.889786 4.632796 3.404733 41 H 4.484255 3.744122 4.035078 2.678956 2.147580 42 H 2.758801 4.154203 6.486338 6.218803 7.371963 43 H 3.081957 4.118642 6.094773 6.157285 7.448124 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914067 13.229628 13.600999 12.716218 11.343618 33 H 11.051734 12.176304 12.170693 11.035455 9.787405 34 H 6.966110 8.225394 8.627643 7.874422 6.548865 35 H 8.135634 8.953957 8.743097 7.664055 6.696250 36 H 6.254269 7.324232 7.326309 6.256875 4.969289 37 H 2.922797 4.252809 5.282596 5.303599 4.304174 38 H 1.084274 2.131150 3.384658 3.872444 3.401986 39 H 2.146725 1.083927 2.157419 3.407723 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612761 9.734919 9.782115 8.715261 7.447450 43 H 8.515123 9.743169 10.027392 9.145621 7.828207 31 32 33 34 35 31 C 0.000000 32 H 15.008758 0.000000 33 H 13.459433 4.166778 0.000000 34 H 10.014386 5.505090 6.080300 0.000000 35 H 9.845583 7.895434 7.002106 4.191046 0.000000 36 H 8.644363 6.866967 4.866058 3.964616 5.170762 37 H 6.622280 9.745366 9.771664 5.007308 7.547401 38 H 4.583021 11.782025 11.258108 6.909668 8.579331 39 H 2.675573 14.046862 13.148569 9.030495 9.907973 40 H 2.676266 13.178764 11.221755 8.455958 7.752422 41 H 4.596075 10.709149 8.915629 6.111847 5.939043 42 H 11.090747 5.195540 2.573252 4.784618 6.269205 43 H 11.391972 4.810913 3.530577 4.754609 7.325204 36 37 38 39 40 36 H 0.000000 37 H 5.552092 0.000000 38 H 6.591019 2.279977 0.000000 39 H 8.313198 4.706328 2.453948 0.000000 40 H 6.588447 6.321194 4.956458 4.302970 0.000000 41 H 4.192346 4.776079 4.296114 4.955310 2.475529 42 H 2.492066 7.491967 8.824267 10.689301 8.995052 43 H 3.226167 6.971169 8.516627 10.593764 9.603834 41 42 43 41 H 0.000000 42 H 6.655262 0.000000 43 H 7.230328 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257201 0.0643493 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7268098375 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6926661303 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000008 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1143. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2085 298. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1143. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2052 651. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001407 -0.000000184 -0.000000107 2 9 -0.000000268 -0.000001729 -0.000000020 3 9 -0.000001139 0.000001117 0.000000054 4 8 0.000001051 0.000000589 -0.000000051 5 1 0.000001293 0.000000746 -0.000000122 6 7 0.000000184 0.000001950 0.000000104 7 7 0.000000796 0.000001403 0.000000044 8 7 0.000000434 0.000001690 -0.000000020 9 7 0.000000138 -0.000000171 -0.000000018 10 7 -0.000001120 -0.000001942 0.000000036 11 6 0.000000901 0.000001743 -0.000000116 12 6 -0.000000225 0.000002253 -0.000000065 13 6 0.000000231 0.000001693 0.000000079 14 6 0.000000559 0.000001323 0.000000064 15 6 -0.000000378 -0.000000159 0.000000120 16 6 0.000000061 -0.000000554 -0.000000110 17 6 -0.000000298 -0.000001068 -0.000000011 18 6 -0.000001359 -0.000000734 0.000000022 19 6 -0.000001685 -0.000000333 0.000000204 20 6 -0.000000838 0.000000539 0.000000087 21 6 -0.000000119 0.000000601 0.000000039 22 6 0.000000432 0.000000146 -0.000000107 23 6 0.000001033 -0.000000774 -0.000000030 24 6 0.000000524 -0.000000594 -0.000000072 25 6 0.000000127 -0.000000955 -0.000000019 26 6 0.000000526 -0.000001223 0.000000025 27 6 0.000000260 -0.000001592 -0.000000149 28 6 -0.000000518 -0.000001338 0.000000051 29 6 -0.000000945 -0.000001123 0.000000032 30 6 -0.000000632 -0.000000639 0.000000089 31 6 -0.000000861 -0.000001727 -0.000000012 32 1 0.000001166 0.000001435 -0.000000039 33 1 -0.000000666 0.000002357 0.000000061 34 1 0.000000661 -0.000000607 -0.000000088 35 1 -0.000001619 -0.000001438 0.000000156 36 1 -0.000000424 0.000000927 0.000000044 37 1 0.000001658 -0.000001073 -0.000000134 38 1 0.000001171 -0.000001268 -0.000000136 39 1 0.000000593 -0.000001771 -0.000000089 40 1 -0.000001558 -0.000001003 0.000000119 41 1 -0.000000981 -0.000000531 0.000000098 42 1 -0.000000226 0.000001920 0.000000056 43 1 0.000000653 0.000002099 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002357 RMS 0.000000901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000067 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 93 DE= 6.09D-11 DEPred=-2.79D-11 R=-2.19D+00 Trust test=-2.19D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00138 0.00195 0.00300 0.01023 0.01084 Eigenvalues --- 0.01225 0.01445 0.01525 0.01598 0.01804 Eigenvalues --- 0.01891 0.01900 0.02022 0.02046 0.02098 Eigenvalues --- 0.02103 0.02152 0.02158 0.02188 0.02191 Eigenvalues --- 0.02206 0.02213 0.02231 0.02279 0.02386 Eigenvalues --- 0.02478 0.02523 0.02577 0.02592 0.02756 Eigenvalues --- 0.02881 0.03338 0.05088 0.05371 0.05517 Eigenvalues --- 0.05690 0.06180 0.06549 0.07061 0.07265 Eigenvalues --- 0.07784 0.08377 0.09113 0.10224 0.12258 Eigenvalues --- 0.13105 0.15181 0.15821 0.15932 0.15971 Eigenvalues --- 0.16001 0.16004 0.16014 0.16023 0.16141 Eigenvalues --- 0.16635 0.17755 0.18644 0.20071 0.20990 Eigenvalues --- 0.22026 0.22429 0.22817 0.22976 0.23896 Eigenvalues --- 0.23918 0.24393 0.24721 0.24831 0.24998 Eigenvalues --- 0.25028 0.25560 0.25875 0.26015 0.27927 Eigenvalues --- 0.29045 0.30281 0.30632 0.30917 0.32383 Eigenvalues --- 0.32801 0.33315 0.34419 0.34871 0.35028 Eigenvalues --- 0.35128 0.35168 0.35294 0.35387 0.35414 Eigenvalues --- 0.35456 0.35477 0.35621 0.35705 0.35796 Eigenvalues --- 0.35986 0.36059 0.36566 0.40578 0.41652 Eigenvalues --- 0.42390 0.42557 0.43968 0.45823 0.46648 Eigenvalues --- 0.46763 0.47926 0.48478 0.49040 0.50265 Eigenvalues --- 0.50910 0.51341 0.52189 0.52527 0.53445 Eigenvalues --- 0.55501 0.56771 0.57536 0.58384 0.62504 Eigenvalues --- 0.64569 0.67584 1.28452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.11324061D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40218 0.59782 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 -0.00000 0.00000 -0.00000 2.53807 R4 2.55200 0.00000 -0.00000 0.00000 -0.00000 2.55200 R5 1.84815 0.00000 -0.00000 0.00000 -0.00000 1.84815 R6 2.59916 0.00000 0.00000 -0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 -0.00000 0.00000 0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 -0.00000 0.00000 2.60223 R15 2.19195 -0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 -0.00000 0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 -0.00000 0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 -0.00001 0.00000 -0.00000 2.97855 R22 2.77333 -0.00000 0.00000 -0.00000 0.00000 2.77333 R23 2.79124 -0.00000 0.00000 -0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 -0.00000 0.00000 2.77374 R25 2.99717 -0.00000 -0.00000 0.00000 0.00000 2.99717 R26 2.54527 -0.00000 -0.00000 0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 0.00000 -0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 0.00000 -0.00000 2.05740 R31 2.52912 0.00000 -0.00000 0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 -0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 -0.00000 0.00000 0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 -0.00000 0.00000 -0.00000 1.86615 A3 1.79420 0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 0.00000 -0.00000 0.00000 0.00000 2.27729 A8 1.94943 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 0.00000 0.00000 -0.00000 0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 0.00000 -0.00000 0.00000 0.00000 1.96232 A19 1.87555 -0.00000 -0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 -0.00000 0.00000 -0.00000 1.90564 A21 1.97542 0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 -0.00000 0.00000 2.11435 A25 2.11269 -0.00000 -0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 0.00000 -0.00000 0.00000 2.02454 A27 2.16552 -0.00000 0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 -0.00000 0.00000 -0.00000 1.95272 A29 2.07615 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09809 0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 -0.00000 0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 0.00000 -0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 -0.00000 0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 -0.00000 0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 -0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 -0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 -0.00000 0.00000 2.11885 A41 2.05894 0.00000 0.00000 -0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 -0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 0.00000 -0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12945 A47 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A48 1.94661 -0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24897 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 -0.00000 0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20791 0.00000 0.00000 -0.00000 0.00000 2.20792 A58 2.11825 -0.00000 0.00000 -0.00000 0.00000 2.11825 A59 2.08788 -0.00000 0.00000 -0.00000 0.00000 2.08788 A60 2.07706 0.00000 -0.00000 0.00000 -0.00000 2.07706 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 0.00000 2.08860 A65 2.09908 0.00000 -0.00000 0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 -0.00000 0.00000 2.09549 A67 2.09703 0.00000 -0.00000 0.00000 -0.00000 2.09703 A68 2.09245 -0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 -0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00666 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13244 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84933 -0.00000 -0.00001 0.00001 -0.00000 -0.84933 D6 1.68033 0.00000 -0.00001 0.00001 -0.00000 1.68033 D7 2.90251 0.00000 -0.00001 0.00001 -0.00000 2.90251 D8 -0.00796 -0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 -0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11801 0.00000 0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 0.00000 0.00000 -0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 -0.00000 0.00000 0.00000 -3.11981 D19 0.01966 -0.00000 -0.00000 0.00001 0.00000 0.01967 D20 -0.84167 0.00000 0.00001 -0.00001 0.00000 -0.84167 D21 -2.99532 -0.00000 0.00001 -0.00001 0.00000 -2.99532 D22 1.21492 0.00000 0.00001 -0.00001 0.00000 1.21492 D23 2.27161 0.00000 0.00002 -0.00002 -0.00000 2.27161 D24 0.11795 -0.00000 0.00002 -0.00002 -0.00000 0.11795 D25 -1.95499 0.00000 0.00002 -0.00002 -0.00000 -1.95499 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 0.00000 -0.00000 -3.13482 D30 1.17677 -0.00000 0.00000 -0.00000 0.00000 1.17677 D31 -1.31006 0.00000 -0.00000 0.00000 0.00000 -1.31006 D32 -2.61581 -0.00000 -0.00000 0.00000 -0.00000 -2.61581 D33 -2.99542 0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 0.00000 -0.00000 0.00000 0.00000 0.80093 D35 -0.50482 -0.00000 -0.00000 0.00000 -0.00000 -0.50483 D36 -0.89807 -0.00000 0.00000 0.00000 0.00000 -0.89807 D37 2.89829 0.00000 -0.00000 0.00000 0.00000 2.89829 D38 1.59253 -0.00000 -0.00000 0.00000 -0.00000 1.59253 D39 -0.03306 -0.00000 0.00000 -0.00000 -0.00000 -0.03306 D40 -2.58384 0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44363 -0.00000 0.00000 -0.00000 -0.00000 2.44362 D42 -0.10715 0.00000 -0.00000 -0.00000 -0.00000 -0.10715 D43 0.08073 -0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 -0.00000 0.00000 0.00000 2.67714 D45 -2.39861 -0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 0.00000 0.00000 -0.00000 0.00000 0.19780 D47 -2.87879 0.00000 -0.00001 0.00000 -0.00001 -2.87880 D48 0.27921 0.00000 -0.00001 0.00000 -0.00001 0.27920 D49 -0.25759 -0.00000 -0.00001 0.00000 -0.00001 -0.25760 D50 2.90041 -0.00000 -0.00001 0.00000 -0.00001 2.90040 D51 2.30482 -0.00000 -0.00002 0.00001 -0.00001 2.30481 D52 -0.82037 -0.00000 -0.00001 0.00000 -0.00001 -0.82038 D53 0.02711 0.00000 0.00002 -0.00001 0.00001 0.02712 D54 3.06910 0.00000 0.00002 -0.00001 0.00001 3.06911 D55 -2.54458 0.00000 0.00002 -0.00001 0.00001 -2.54457 D56 0.49741 0.00000 0.00001 -0.00000 0.00001 0.49742 D57 1.18259 -0.00000 0.00002 -0.00001 0.00001 1.18260 D58 -2.05860 -0.00000 0.00002 -0.00001 0.00001 -2.05859 D59 -0.23421 -0.00000 0.00001 -0.00000 0.00000 -0.23421 D60 -2.57215 -0.00000 0.00000 -0.00000 0.00000 -2.57214 D61 2.28111 -0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05682 -0.00000 -0.00000 0.00000 -0.00000 -0.05682 D63 3.12939 0.00000 0.00000 -0.00000 0.00000 3.12940 D64 -0.20668 -0.00000 0.00000 -0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91832 -0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84725 -0.00000 0.00000 -0.00000 0.00000 -2.84725 D68 0.46481 0.00000 0.00001 -0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 -0.00000 0.00000 0.48524 D70 -2.48589 0.00000 0.00001 -0.00000 0.00000 -2.48588 D71 -0.25182 0.00000 -0.00000 0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 -0.00001 0.00000 -0.00000 2.70798 D73 2.79025 -0.00000 -0.00001 0.00000 -0.00001 2.79024 D74 -0.24871 -0.00000 -0.00001 0.00000 -0.00000 -0.24871 D75 -0.05472 -0.00000 -0.00002 -0.00001 -0.00002 -0.05474 D76 3.07020 -0.00000 -0.00002 -0.00001 -0.00002 3.07018 D77 1.28109 -0.00000 -0.00002 -0.00001 -0.00002 1.28107 D78 -1.87717 -0.00000 -0.00002 -0.00001 -0.00002 -1.87719 D79 -2.67216 -0.00000 -0.00002 -0.00001 -0.00002 -2.67218 D80 0.45276 -0.00000 -0.00001 -0.00001 -0.00002 0.45274 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95248 -0.00000 -0.00002 -0.00000 -0.00002 -2.95250 D86 0.18968 -0.00000 -0.00002 -0.00000 -0.00002 0.18966 D87 0.19966 -0.00000 -0.00002 -0.00000 -0.00002 0.19964 D88 -2.94136 -0.00000 -0.00002 -0.00000 -0.00002 -2.94138 D89 -3.13206 -0.00000 -0.00000 0.00000 -0.00000 -3.13206 D90 0.02180 -0.00000 -0.00000 -0.00000 -0.00000 0.02180 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12036 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13405 0.00000 0.00000 -0.00000 0.00000 3.13405 D94 -0.00636 -0.00000 0.00000 -0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00141 0.00000 0.00000 -0.00000 0.00000 -0.00141 D102 -3.13976 0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D105 0.00335 0.00000 -0.00000 0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 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=-4.099672D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721852 5.243742 7.310639 2 9 0 -1.084170 8.017503 3.886659 3 9 0 3.938013 9.708402 4.055871 4 8 0 3.114085 5.633786 4.849449 5 1 0 3.284114 5.418553 3.910703 6 7 0 5.213008 7.482202 0.928321 7 7 0 4.354728 6.046532 2.436310 8 7 0 4.959634 7.083850 3.063267 9 7 0 2.065445 7.505609 8.473205 10 7 0 -0.534448 9.408740 15.376960 11 6 0 4.530743 6.334520 1.159208 12 6 0 5.460292 7.926965 2.149601 13 6 0 4.959982 7.156820 4.514376 14 6 0 3.561071 6.918528 5.052944 15 6 0 2.448763 8.030810 4.953238 16 6 0 1.090576 7.559656 4.614041 17 6 0 0.150202 8.435735 4.211149 18 6 0 0.392224 9.854543 4.357349 19 6 0 1.681735 10.263500 4.334154 20 6 0 2.691187 9.395239 4.469505 21 6 0 3.116231 7.540160 6.305740 22 6 0 2.335010 6.873579 7.367702 23 6 0 1.062636 5.467361 8.877216 24 6 0 1.343739 6.721193 9.345029 25 6 0 0.941891 7.282059 10.649757 26 6 0 0.408247 6.470589 11.658907 27 6 0 0.024777 7.012430 12.875027 28 6 0 0.177353 8.385450 13.100739 29 6 0 0.716011 9.205966 12.103636 30 6 0 1.093880 8.652892 10.890210 31 6 0 -0.216229 8.951387 14.359610 32 1 0 4.154023 5.693304 0.375733 33 1 0 5.983936 8.833268 2.413890 34 1 0 0.855409 6.507592 4.707241 35 1 0 -0.445327 10.491075 4.637828 36 1 0 3.761076 8.313006 6.711188 37 1 0 0.503700 4.675691 9.354138 38 1 0 0.298459 5.402887 11.505259 39 1 0 -0.386122 6.376941 13.651051 40 1 0 0.834820 10.268843 12.280667 41 1 0 1.511414 9.282092 10.113460 42 1 0 5.357501 8.124321 4.806921 43 1 0 5.603526 6.368676 4.913100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224093 0.000000 3 F 5.952989 5.301895 0.000000 4 O 2.854453 4.922846 4.232153 0.000000 5 H 3.745769 5.083013 4.341827 0.977998 0.000000 6 N 7.611364 6.978019 4.045139 4.816364 4.107783 7 N 5.597820 5.964046 4.025657 2.744593 1.927280 8 N 5.648841 6.170676 2.986175 2.949438 2.509727 9 N 2.566254 5.587353 5.279361 4.211291 5.163079 10 N 9.354337 11.587266 12.176196 11.763952 12.727060 11 C 6.849801 6.465188 4.486097 4.014452 3.156550 12 C 6.914617 6.771672 3.020714 4.248827 3.758904 13 C 4.686624 6.137310 2.786614 2.416452 2.488881 14 C 3.359289 4.913881 2.986576 1.375416 1.905609 15 C 3.722027 3.690445 2.416082 2.489809 2.934038 16 C 3.610209 2.338424 3.610618 2.803387 3.144935 17 C 4.718659 1.343088 3.998913 4.128311 4.360627 18 C 5.634654 2.403332 3.561582 5.046334 5.314182 19 C 5.836013 3.590958 2.340164 4.873542 5.120590 20 C 5.123142 4.060934 1.350458 3.804173 4.059293 21 C 2.868388 4.870644 3.230868 2.398969 3.203998 22 C 1.742294 5.011687 4.644789 2.913013 3.868946 23 C 1.714274 6.001471 7.035595 4.523168 5.440919 24 C 2.542552 6.113015 6.605215 4.952456 5.915558 25 C 3.989083 7.098259 7.638273 6.409275 7.373840 26 C 4.705119 8.063999 8.986035 7.374993 8.331390 27 C 6.080357 9.112118 10.017944 8.709443 9.670721 28 C 6.766171 9.307314 9.884453 9.180406 10.144517 29 C 6.299505 8.495399 8.683333 8.434125 9.384232 30 C 4.982969 7.361884 7.477391 7.048902 7.998224 31 C 8.196998 10.550268 11.135432 10.608517 11.572078 32 H 7.362777 6.720652 5.450788 4.593381 3.650787 33 H 7.418100 7.265854 2.765459 4.940109 4.603234 34 H 3.020881 2.591361 4.491316 2.425980 2.778325 35 H 6.274957 2.662880 4.490537 6.025567 6.337817 36 H 3.733384 5.616199 3.004853 3.326092 4.055622 37 H 2.445907 6.601694 8.074299 5.293796 6.157396 38 H 4.432404 8.172572 9.342226 7.230551 8.160371 39 H 6.777058 9.925828 11.039214 9.501154 10.452919 40 H 7.123177 8.900023 8.808585 9.049962 9.979011 41 H 4.920199 6.863621 6.539458 6.602159 7.519548 42 H 5.271080 6.507950 2.255733 3.352236 3.524673 43 H 4.699049 6.964014 3.829170 2.596427 2.699483 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175144 6.619201 6.149930 0.000000 10 N 15.668694 14.236182 13.682729 7.618607 0.000000 11 C 1.354978 1.320950 2.090666 7.806644 15.402969 12 C 1.323061 2.200114 1.340256 7.189610 14.597793 13 C 3.609666 2.432576 1.452942 4.916536 12.379646 14 C 4.478743 2.870024 2.437647 3.778855 11.382431 15 C 4.913449 3.728939 3.282255 3.579516 10.929419 16 C 5.530368 4.205561 4.195343 3.980759 11.040844 17 C 6.108862 5.151348 5.125999 4.764285 11.229016 18 C 6.373868 5.821751 5.496601 5.025678 11.067488 19 C 5.639610 5.341303 4.740248 4.988481 11.295382 20 C 4.749660 4.256182 3.530704 4.471228 11.374422 21 C 5.772042 4.328659 3.757657 2.408993 9.955203 22 C 7.079472 5.392763 5.045892 1.301639 8.877445 23 C 9.190762 7.256623 7.183428 2.307229 7.767355 24 C 9.294695 7.566480 7.257186 1.377042 6.865471 25 C 10.620208 8.979682 8.586988 2.459619 5.389694 26 C 11.800617 10.040459 9.745575 3.737147 4.831700 27 C 13.033120 11.342321 10.983103 4.876842 3.509231 28 C 13.203842 11.689784 11.194428 5.074750 2.595180 29 C 12.168896 10.801828 10.209799 4.229920 3.509902 30 C 10.843291 9.428396 8.869440 2.846420 4.832565 31 C 14.561410 13.095683 12.565214 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556615 16.150017 33 H 2.150959 3.228113 2.128696 7.337067 14.521077 34 H 5.849681 4.197016 4.458631 4.079548 11.144113 35 H 7.404763 6.902259 6.580428 5.470567 10.793903 36 H 6.019958 4.874824 4.031711 2.575220 9.733846 37 H 10.052287 8.035295 8.076486 3.350153 7.730064 38 H 11.846854 9.955572 9.788739 4.091091 5.632998 39 H 13.944164 12.180116 11.881834 5.839020 3.491786 40 H 12.482374 11.275151 10.588613 4.862784 3.493093 41 H 10.065197 8.802949 8.150320 2.480581 5.648541 42 H 3.934049 3.307953 2.069108 4.966092 12.169244 43 H 4.155829 2.792447 2.085175 5.146356 12.506361 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054936 3.612946 1.517824 0.000000 15 C 4.648301 4.115880 2.694936 1.576179 0.000000 16 C 5.027084 5.030188 3.891595 2.589792 1.477062 17 C 5.737472 5.718905 4.986136 3.826821 2.449090 18 C 6.304443 5.854487 5.307239 4.375572 2.812551 19 C 5.799483 4.950672 4.520049 3.903511 2.440595 20 C 4.869294 3.899451 3.187470 2.689088 1.467800 21 C 5.471856 4.787247 2.599106 1.467586 1.586037 22 C 6.607362 6.172972 3.887438 2.619800 2.679880 23 C 8.505727 8.405345 6.089167 4.793029 4.887762 24 C 8.792848 8.376996 6.049975 4.835028 4.714233 25 C 10.190594 9.648030 7.335096 6.190038 5.939832 26 C 11.280832 10.866052 8.499031 7.333464 7.180807 27 C 12.570749 12.058854 9.709665 8.584823 8.346709 28 C 12.874723 12.167460 9.904984 8.852594 8.465627 29 C 11.940599 11.100759 8.933486 7.939711 7.450612 30 C 10.577300 9.797487 7.605014 6.570291 6.121301 31 C 14.269981 13.503949 11.266866 10.247660 9.819851 32 H 1.080236 3.137226 4.463162 4.871249 5.415293 33 H 3.151148 1.079554 2.875935 4.062156 4.426023 34 H 5.111416 5.455372 4.160074 2.758439 2.217991 35 H 7.357922 6.902338 6.352154 5.383924 3.811581 36 H 5.944012 4.883076 2.756833 2.175855 2.211829 37 H 9.280391 9.329733 7.031198 5.733943 5.865834 38 H 11.216993 10.979245 8.583619 7.387433 7.379618 39 H 13.424735 12.994863 10.614512 9.476344 9.296440 40 H 12.362265 11.380592 9.328287 8.420038 7.829739 41 H 9.898645 8.991833 6.910800 5.949484 5.391866 42 H 4.146412 2.666620 1.086123 2.177527 2.913917 43 H 3.904323 3.175800 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639224 3.739879 4.070972 3.655341 2.644569 22 C 3.098704 4.144580 4.660772 4.595732 3.858132 23 C 4.749015 5.604994 6.334511 6.635183 6.124405 24 C 4.811378 5.542644 5.966592 6.145816 5.721615 25 C 6.043925 6.588885 6.820132 7.023048 6.761737 26 C 7.161129 7.706976 8.047618 8.346254 8.090297 27 C 8.347411 8.780906 8.986850 9.287706 9.134568 28 C 8.575544 8.889774 8.868556 9.090834 9.046394 29 C 7.677543 7.950141 7.780133 7.900371 7.887783 30 C 6.370672 6.748891 6.679413 6.776541 6.657922 31 C 9.930799 10.168157 10.061369 10.287550 10.318152 32 H 5.552588 6.185623 6.878976 6.532074 5.709919 33 H 5.514320 6.117240 6.007269 4.923607 3.922188 34 H 1.082048 2.112146 3.396917 3.863787 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478093 4.393594 4.389312 3.711923 2.709434 37 H 5.579444 6.380692 7.197280 7.603395 7.135746 38 H 7.264157 7.900898 8.421322 8.772899 8.435986 39 H 9.232930 9.676674 9.953514 10.304657 10.143015 40 H 8.135248 8.303379 7.946478 7.991519 8.076110 41 H 5.778192 6.116085 5.891783 5.864517 5.767053 42 H 4.308445 5.250513 5.277287 4.279118 2.972930 43 H 4.677028 5.874029 6.294268 5.557453 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093730 4.721150 3.028613 2.508382 1.400587 27 C 7.279500 5.973867 4.409862 3.779599 2.421906 28 C 7.451411 6.309434 5.209330 4.270313 2.794514 29 C 6.492424 5.521799 4.950465 3.765376 2.422025 30 C 5.132780 4.136957 3.768385 2.486257 1.400036 31 C 8.829591 7.727411 6.620466 5.705549 4.229765 32 H 6.297053 7.320484 9.048920 9.455291 10.881062 33 H 5.004234 6.457190 8.793356 8.604242 9.780489 34 H 2.955116 3.066141 4.302757 4.668315 5.993393 35 H 4.916760 5.316837 6.744187 6.290509 6.954526 36 H 1.085129 2.129935 4.480062 3.913375 4.952068 37 H 4.931858 3.482863 1.080094 2.211294 2.943432 38 H 6.288304 4.840439 2.737650 2.738089 2.162679 39 H 8.220288 6.865252 5.071068 4.653252 3.404501 40 H 6.953438 6.157566 5.889789 4.632796 3.404733 41 H 4.484250 3.744120 4.035080 2.678957 2.147580 42 H 2.758803 4.154203 6.486340 6.218800 7.371956 43 H 3.081957 4.118640 6.094774 6.157276 7.448110 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914068 13.229631 13.601005 12.716228 11.343626 33 H 11.051738 12.176306 12.170690 11.035449 9.787399 34 H 6.966131 8.225420 8.627683 7.874472 6.548914 35 H 8.135628 8.953961 8.743126 7.664104 6.696293 36 H 6.254269 7.324230 7.326301 6.256860 4.969273 37 H 2.922795 4.252808 5.282597 5.303603 4.304178 38 H 1.084274 2.131150 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407723 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612761 9.734916 9.782103 8.715242 7.447432 43 H 8.515117 9.743159 10.027371 9.145591 7.828179 31 32 33 34 35 31 C 0.000000 32 H 15.008765 0.000000 33 H 13.459429 4.166778 0.000000 34 H 10.014428 5.505078 6.080298 0.000000 35 H 9.845617 7.895447 7.002118 4.191046 0.000000 36 H 8.644353 6.866967 4.866061 3.964621 5.170747 37 H 6.622282 9.745366 9.771667 5.007315 7.547378 38 H 4.583020 11.782023 11.258115 6.909675 8.579305 39 H 2.675573 14.046862 13.148573 9.030515 9.907966 40 H 2.676266 13.178776 11.221746 8.456016 7.752493 41 H 4.596075 10.709161 8.915620 6.111906 5.939110 42 H 11.090733 5.195540 2.573252 4.784619 6.269205 43 H 11.391949 4.810914 3.530578 4.754608 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591026 2.279969 0.000000 39 H 8.313200 4.706325 2.453947 0.000000 40 H 6.588427 6.321199 4.956458 4.302971 0.000000 41 H 4.192322 4.776084 4.296114 4.955310 2.475529 42 H 2.492069 7.491969 8.824275 10.689302 8.995026 43 H 3.226169 6.971172 8.516633 10.593759 9.603797 41 42 43 41 H 0.000000 42 H 6.655237 0.000000 43 H 7.230292 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257194 0.0643491 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7262522600 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6921085661 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000000 -0.000008 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2852. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3446 1163. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2852. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1700 217. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001398 -0.000000284 -0.000000074 2 9 -0.000000158 -0.000001714 0.000000012 3 9 -0.000001341 0.000001116 0.000000157 4 8 0.000001181 0.000000588 -0.000000127 5 1 0.000001257 0.000000816 -0.000000027 6 7 0.000000097 0.000002073 -0.000000034 7 7 0.000000997 0.000001540 -0.000000012 8 7 0.000000292 0.000001720 -0.000000039 9 7 -0.000000025 -0.000000066 -0.000000026 10 7 -0.000001205 -0.000001868 0.000000163 11 6 0.000000736 0.000001590 0.000000005 12 6 -0.000000112 0.000002070 0.000000155 13 6 0.000000373 0.000001759 -0.000000078 14 6 0.000000360 0.000000737 -0.000000007 15 6 -0.000000197 0.000000487 -0.000000057 16 6 0.000000044 -0.000000528 -0.000000000 17 6 -0.000000596 -0.000001105 0.000000023 18 6 -0.000001294 -0.000000985 0.000000086 19 6 -0.000001293 -0.000000111 0.000000115 20 6 -0.000000987 0.000000404 0.000000030 21 6 0.000000062 0.000000604 0.000000048 22 6 0.000000384 0.000000018 -0.000000043 23 6 0.000001240 -0.000000720 -0.000000119 24 6 0.000000454 -0.000000631 -0.000000049 25 6 0.000000153 -0.000000851 -0.000000039 26 6 0.000000629 -0.000001239 -0.000000013 27 6 0.000000321 -0.000001299 0.000000040 28 6 -0.000000589 -0.000001378 0.000000155 29 6 -0.000001127 -0.000001152 0.000000173 30 6 -0.000000700 -0.000000758 0.000000052 31 6 -0.000000711 -0.000001910 -0.000000388 32 1 0.000001147 0.000001444 -0.000000078 33 1 -0.000000658 0.000002410 0.000000091 34 1 0.000000639 -0.000000679 -0.000000040 35 1 -0.000001704 -0.000001370 0.000000079 36 1 -0.000000401 0.000000925 0.000000063 37 1 0.000001662 -0.000001060 -0.000000146 38 1 0.000001280 -0.000001312 -0.000000104 39 1 0.000000695 -0.000001776 -0.000000098 40 1 -0.000001665 -0.000001019 0.000000058 41 1 -0.000001053 -0.000000508 0.000000036 42 1 -0.000000291 0.000001942 0.000000073 43 1 0.000000708 0.000002077 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002410 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 0.000000355 RMS 0.000000092 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 94 DE= -6.05D-11 DEPred=-4.10D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00164 0.00268 0.00485 0.00932 0.01080 Eigenvalues --- 0.01226 0.01340 0.01516 0.01605 0.01806 Eigenvalues --- 0.01888 0.01896 0.01981 0.02031 0.02098 Eigenvalues --- 0.02103 0.02122 0.02152 0.02160 0.02189 Eigenvalues --- 0.02205 0.02213 0.02232 0.02279 0.02366 Eigenvalues --- 0.02478 0.02522 0.02563 0.02594 0.02735 Eigenvalues --- 0.02888 0.03348 0.04645 0.05381 0.05465 Eigenvalues --- 0.05721 0.06208 0.06528 0.07053 0.07191 Eigenvalues --- 0.07493 0.08368 0.09036 0.10194 0.12279 Eigenvalues --- 0.13066 0.14767 0.15775 0.15889 0.15960 Eigenvalues --- 0.16000 0.16002 0.16007 0.16021 0.16137 Eigenvalues --- 0.16614 0.17623 0.18601 0.20129 0.21010 Eigenvalues --- 0.22015 0.22252 0.22836 0.22968 0.23869 Eigenvalues --- 0.23909 0.24364 0.24428 0.24850 0.24997 Eigenvalues --- 0.25013 0.25532 0.25872 0.26016 0.27545 Eigenvalues --- 0.29068 0.29847 0.30430 0.30957 0.32300 Eigenvalues --- 0.33000 0.33301 0.34237 0.34856 0.35004 Eigenvalues --- 0.35082 0.35167 0.35290 0.35380 0.35419 Eigenvalues --- 0.35444 0.35492 0.35613 0.35716 0.35794 Eigenvalues --- 0.35987 0.36056 0.36680 0.40429 0.41511 Eigenvalues --- 0.42371 0.42557 0.44100 0.45812 0.46317 Eigenvalues --- 0.46664 0.47896 0.48429 0.48824 0.50166 Eigenvalues --- 0.50461 0.51079 0.52103 0.52499 0.53464 Eigenvalues --- 0.55310 0.56763 0.57523 0.58274 0.62444 Eigenvalues --- 0.64581 0.67676 1.28403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.92046671D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47540 0.52460 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 0.00000 0.00000 3.23951 R3 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 0.00000 -0.00000 0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 0.00000 2.56054 R8 2.50022 0.00000 0.00000 -0.00000 0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 -0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05247 -0.00000 -0.00000 0.00000 0.00000 2.05247 R20 2.06517 -0.00000 0.00000 -0.00000 0.00000 2.06517 R21 2.97855 0.00000 0.00000 -0.00000 0.00000 2.97855 R22 2.77333 0.00000 -0.00000 0.00000 0.00000 2.77333 R23 2.79124 0.00000 -0.00000 0.00000 0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 0.00000 0.00000 2.77374 R25 2.99717 -0.00000 -0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 -0.00000 0.00000 2.04477 R28 2.73388 0.00000 -0.00000 0.00000 0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 -0.00000 0.00000 -0.00000 2.78910 R37 2.64673 0.00000 -0.00000 0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 0.00000 -0.00000 2.64568 R39 2.61820 -0.00000 0.00000 -0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 0.00000 -0.00000 0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 0.00000 -0.00000 0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 0.00000 0.00000 -0.00000 0.00000 1.91029 A6 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94943 A9 2.00039 -0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 -0.00000 0.00000 0.00000 2.15890 A11 2.12389 0.00000 0.00000 -0.00000 0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 0.00000 -0.00000 0.00000 2.21286 A14 2.14411 0.00000 -0.00000 0.00000 -0.00000 2.14411 A15 1.92439 -0.00000 -0.00000 0.00000 0.00000 1.92440 A16 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 0.00000 -0.00000 0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 -0.00000 0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 -0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 0.00000 -0.00000 2.11434 A25 2.11269 0.00000 -0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 -0.00000 0.00000 -0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 0.00000 0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07615 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09810 A32 2.08312 0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 -0.00000 0.00000 -0.00000 2.10185 A34 2.10759 0.00000 -0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 -0.00000 0.00000 0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 0.00000 0.00000 2.16626 A40 2.11885 -0.00000 -0.00000 0.00000 0.00000 2.11885 A41 2.05895 -0.00000 -0.00000 0.00000 0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 0.00000 0.00000 2.11175 A43 2.10810 0.00000 0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12945 0.00000 -0.00000 0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 -0.00000 0.00000 1.94661 A49 1.99233 0.00000 0.00000 -0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24897 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 -0.00000 -0.00000 2.20791 A58 2.11825 -0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 -0.00000 0.00000 0.00000 2.08788 A60 2.07706 -0.00000 0.00000 -0.00000 0.00000 2.07706 A61 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 -0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 0.00000 2.09908 A66 2.09549 0.00000 -0.00000 0.00000 -0.00000 2.09549 A67 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 0.00000 -0.00000 0.00000 2.09371 A70 2.08846 0.00000 -0.00000 0.00000 -0.00000 2.08846 A71 2.09532 0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 0.00000 -0.00000 0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 -0.00000 -0.00000 3.13244 D3 -0.00769 0.00000 0.00000 -0.00000 0.00000 -0.00769 D4 3.12291 0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84933 0.00000 0.00000 -0.00000 -0.00000 -0.84934 D6 1.68033 -0.00000 0.00000 -0.00000 -0.00000 1.68032 D7 2.90251 -0.00000 0.00000 -0.00000 -0.00000 2.90251 D8 -0.00796 -0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 -0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 0.00000 0.00000 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 -0.00000 0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 -0.00000 -0.00000 -0.00000 0.01966 D20 -0.84167 0.00000 -0.00000 0.00001 0.00001 -0.84166 D21 -2.99532 0.00000 -0.00000 0.00001 0.00001 -2.99532 D22 1.21492 0.00000 -0.00000 0.00001 0.00001 1.21493 D23 2.27161 0.00000 0.00000 0.00001 0.00001 2.27162 D24 0.11795 0.00000 0.00000 0.00001 0.00001 0.11796 D25 -1.95499 -0.00000 0.00000 0.00001 0.00001 -1.95498 D26 -0.00365 0.00000 0.00000 -0.00000 0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 -0.00000 0.00000 -3.13482 D30 1.17677 0.00000 -0.00000 -0.00000 -0.00000 1.17677 D31 -1.31006 0.00000 -0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61581 0.00000 0.00000 -0.00000 -0.00000 -2.61581 D33 -2.99542 0.00000 -0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 -0.00000 -0.00000 -0.00000 0.80093 D35 -0.50483 0.00000 0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89807 0.00000 -0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 0.00000 -0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 0.00000 0.00000 -0.00000 -0.00000 1.59253 D39 -0.03306 -0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 -0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 -0.00000 0.00000 0.00000 0.00000 2.44363 D42 -0.10715 -0.00000 0.00000 0.00000 0.00000 -0.10715 D43 0.08074 0.00000 -0.00000 -0.00000 -0.00000 0.08073 D44 2.67714 0.00000 -0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 0.00000 -0.00000 -2.39861 D46 0.19780 0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 -0.00000 0.00000 -0.00000 0.00000 -2.87880 D48 0.27920 0.00000 0.00000 -0.00000 0.00000 0.27920 D49 -0.25760 0.00000 0.00000 -0.00000 -0.00000 -0.25760 D50 2.90040 0.00000 0.00000 -0.00000 0.00000 2.90040 D51 2.30481 0.00000 0.00001 -0.00000 0.00000 2.30481 D52 -0.82038 0.00000 0.00001 -0.00000 0.00000 -0.82038 D53 0.02712 -0.00000 -0.00001 0.00001 0.00000 0.02712 D54 3.06911 -0.00000 -0.00001 0.00000 -0.00000 3.06911 D55 -2.54457 -0.00000 -0.00001 0.00001 0.00000 -2.54457 D56 0.49742 0.00000 -0.00000 0.00000 0.00000 0.49742 D57 1.18260 0.00000 -0.00001 0.00001 0.00000 1.18261 D58 -2.05859 0.00000 -0.00001 0.00001 -0.00000 -2.05859 D59 -0.23421 0.00000 -0.00000 0.00000 0.00000 -0.23421 D60 -2.57214 0.00000 -0.00000 0.00000 -0.00000 -2.57214 D61 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05682 0.00000 0.00000 -0.00000 0.00000 -0.05682 D63 3.12940 0.00000 -0.00000 0.00000 0.00000 3.12940 D64 -0.20668 0.00000 -0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 0.00000 -0.00000 2.91833 D67 -2.84725 -0.00000 -0.00000 0.00000 0.00000 -2.84725 D68 0.46482 -0.00000 -0.00000 0.00000 0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 0.00000 0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 0.00000 0.00000 -0.00000 -0.00000 2.70798 D73 2.79024 0.00000 0.00000 -0.00001 -0.00000 2.79024 D74 -0.24871 0.00000 0.00000 -0.00000 0.00000 -0.24871 D75 -0.05474 0.00000 0.00001 0.00000 0.00002 -0.05472 D76 3.07018 0.00000 0.00001 0.00000 0.00001 3.07020 D77 1.28107 0.00000 0.00001 0.00000 0.00002 1.28108 D78 -1.87719 0.00000 0.00001 0.00000 0.00001 -1.87718 D79 -2.67218 0.00000 0.00001 0.00000 0.00002 -2.67216 D80 0.45274 0.00000 0.00001 0.00000 0.00001 0.45276 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 -0.00000 0.00000 -0.00000 3.13898 D83 -3.12191 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95250 0.00000 0.00001 0.00000 0.00002 -2.95249 D86 0.18966 0.00000 0.00001 0.00000 0.00002 0.18968 D87 0.19964 0.00000 0.00001 0.00000 0.00002 0.19965 D88 -2.94138 0.00000 0.00001 0.00000 0.00002 -2.94137 D89 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13206 D90 0.02180 0.00000 0.00000 0.00000 0.00000 0.02180 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12036 D93 3.13405 -0.00000 -0.00000 -0.00000 -0.00000 3.13405 D94 -0.00636 0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D102 -3.13976 -0.00000 0.00000 -0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00438 -0.00000 -0.00000 -0.00000 -0.00000 -0.00438 D105 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.430546D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721871 5.243733 7.310646 2 9 0 -1.084169 8.017523 3.886686 3 9 0 3.938022 9.708397 4.055868 4 8 0 3.114080 5.633784 4.849444 5 1 0 3.284103 5.418554 3.910696 6 7 0 5.213005 7.482199 0.928314 7 7 0 4.354712 6.046535 2.436302 8 7 0 4.959629 7.083846 3.063260 9 7 0 2.065449 7.505607 8.473204 10 7 0 -0.534474 9.408746 15.376946 11 6 0 4.530728 6.334524 1.159200 12 6 0 5.460295 7.926957 2.149596 13 6 0 4.959982 7.156811 4.514369 14 6 0 3.561072 6.918524 5.052942 15 6 0 2.448769 8.030811 4.953245 16 6 0 1.090578 7.559664 4.614055 17 6 0 0.150206 8.435749 4.211169 18 6 0 0.392235 9.854556 4.357369 19 6 0 1.681748 10.263506 4.334166 20 6 0 2.691198 9.395240 4.469511 21 6 0 3.116241 7.540154 6.305742 22 6 0 2.335019 6.873574 7.367704 23 6 0 1.062651 5.467354 8.877221 24 6 0 1.343745 6.721189 9.345029 25 6 0 0.941891 7.282058 10.649754 26 6 0 0.408267 6.470585 11.658913 27 6 0 0.024790 7.012428 12.875030 28 6 0 0.177339 8.385453 13.100731 29 6 0 0.715977 9.205972 12.103619 30 6 0 1.093853 8.652895 10.890196 31 6 0 -0.216250 8.951391 14.359598 32 1 0 4.154001 5.693313 0.375724 33 1 0 5.983949 8.833253 2.413885 34 1 0 0.855407 6.507602 4.707255 35 1 0 -0.445311 10.491091 4.637855 36 1 0 3.761092 8.312995 6.711190 37 1 0 0.503719 4.675683 9.354145 38 1 0 0.298501 5.402879 11.505273 39 1 0 -0.386093 6.376936 13.651060 40 1 0 0.834765 10.268852 12.280642 41 1 0 1.511373 9.282098 10.113440 42 1 0 5.357506 8.124310 4.806916 43 1 0 5.603525 6.368664 4.913089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224105 0.000000 3 F 5.952993 5.301895 0.000000 4 O 2.854452 4.922846 4.232152 0.000000 5 H 3.745769 5.083012 4.341824 0.977998 0.000000 6 N 7.611366 6.978033 4.045137 4.816366 4.107785 7 N 5.597818 5.964045 4.025650 2.744592 1.927279 8 N 5.648838 6.170680 2.986172 2.949438 2.509728 9 N 2.566254 5.587334 5.279363 4.211292 5.163079 10 N 9.354337 11.587223 12.176198 11.763952 12.727059 11 C 6.849802 6.465194 4.486090 4.014453 3.156550 12 C 6.914618 6.771684 3.020715 4.248829 3.758906 13 C 4.686618 6.137311 2.786614 2.416452 2.488881 14 C 3.359287 4.913880 2.986577 1.375416 1.905609 15 C 3.722032 3.690445 2.416082 2.489810 2.934037 16 C 3.610218 2.338424 3.610618 2.803388 3.144934 17 C 4.718671 1.343088 3.998913 4.128311 4.360625 18 C 5.634666 2.403332 3.561582 5.046334 5.314181 19 C 5.836022 3.590958 2.340164 4.873541 5.120587 20 C 5.123149 4.060935 1.350458 3.804173 4.059291 21 C 2.868388 4.870643 3.230872 2.398969 3.203999 22 C 1.742294 5.011682 4.644792 2.913013 3.868946 23 C 1.714274 6.001470 7.035599 4.523168 5.440919 24 C 2.542552 6.112999 6.605218 4.952456 5.915557 25 C 3.989083 7.098234 7.638275 6.409275 7.373839 26 C 4.705119 8.063987 8.986038 7.374993 8.331390 27 C 6.080357 9.112098 10.017946 8.709443 9.670720 28 C 6.766171 9.307277 9.884455 9.180406 10.144515 29 C 6.299504 8.495348 8.683335 8.434126 9.384231 30 C 4.982968 7.361836 7.477393 7.048903 7.998223 31 C 8.196998 10.550227 11.135434 10.608517 11.572076 32 H 7.362779 6.720657 5.450780 4.593381 3.650787 33 H 7.418101 7.265870 2.765466 4.940111 4.603236 34 H 3.020888 2.591361 4.491315 2.425981 2.778326 35 H 6.274970 2.662881 4.490537 6.025567 6.337816 36 H 3.733382 5.616199 3.004860 3.326093 4.055622 37 H 2.445908 6.601696 8.074304 5.293795 6.157396 38 H 4.432404 8.172577 9.342228 7.230550 8.160371 39 H 6.777058 9.925817 11.039217 9.501154 10.452919 40 H 7.123176 8.899960 8.808587 9.049963 9.979009 41 H 4.920199 6.863560 6.539460 6.602160 7.519546 42 H 5.271075 6.507950 2.255734 3.352236 3.524674 43 H 4.699040 6.964014 3.829171 2.596427 2.699485 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175146 6.619200 6.149931 0.000000 10 N 15.668696 14.236181 13.682733 7.618608 0.000000 11 C 1.354978 1.320950 2.090666 7.806644 15.402967 12 C 1.323061 2.200113 1.340256 7.189613 14.597799 13 C 3.609666 2.432576 1.452942 4.916539 12.379654 14 C 4.478746 2.870023 2.437647 3.778856 11.382432 15 C 4.913455 3.728937 3.282256 3.579509 10.929409 16 C 5.530378 4.205560 4.195345 3.980745 11.040821 17 C 6.108873 5.151346 5.126001 4.764269 11.228984 18 C 6.373877 5.821747 5.496603 5.025665 11.067457 19 C 5.639616 5.341298 4.740247 4.988473 11.295363 20 C 4.749664 4.256177 3.530704 4.471223 11.374413 21 C 5.772045 4.328657 3.757657 2.408994 9.955204 22 C 7.079475 5.392762 5.045892 1.301639 8.877445 23 C 9.190765 7.256622 7.183427 2.307229 7.767354 24 C 9.294697 7.566478 7.257187 1.377042 6.865470 25 C 10.620210 8.979680 8.586990 2.459619 5.389693 26 C 11.800619 10.040458 9.745575 3.737146 4.831699 27 C 13.033122 11.342320 10.983104 4.876842 3.509230 28 C 13.203845 11.689783 11.194431 5.074750 2.595180 29 C 12.168899 10.801827 10.209804 4.229921 3.509902 30 C 10.843294 9.428395 8.869445 2.846422 4.832565 31 C 14.561412 13.095681 12.565218 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556614 16.150012 33 H 2.150959 3.228113 2.128696 7.337073 14.521087 34 H 5.849692 4.197017 4.458635 4.079532 11.144088 35 H 7.404773 6.902255 6.580429 5.470552 10.793864 36 H 6.019960 4.874822 4.031710 2.575224 9.733852 37 H 10.052289 8.035293 8.076485 3.350153 7.730062 38 H 11.846855 9.955570 9.788736 4.091089 5.632998 39 H 13.944166 12.180115 11.881834 5.839019 3.491786 40 H 12.482378 11.275150 10.588621 4.862786 3.493093 41 H 10.065200 8.802948 8.150327 2.480584 5.648541 42 H 3.934048 3.307953 2.069108 4.966095 12.169253 43 H 4.155827 2.792450 2.085175 5.146362 12.506375 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536846 0.000000 14 C 4.054937 3.612949 1.517824 0.000000 15 C 4.648303 4.115887 2.694936 1.576179 0.000000 16 C 5.027089 5.030197 3.891595 2.589792 1.477062 17 C 5.737476 5.718916 4.986137 3.826821 2.449091 18 C 6.304445 5.854497 5.307239 4.375572 2.812551 19 C 5.799482 4.950679 4.520049 3.903511 2.440595 20 C 4.869293 3.899457 3.187469 2.689089 1.467800 21 C 5.471856 4.787249 2.599106 1.467586 1.586036 22 C 6.607362 6.172975 3.887438 2.619800 2.679879 23 C 8.505727 8.405347 6.089165 4.793028 4.887763 24 C 8.792848 8.376999 6.049976 4.835028 4.714229 25 C 10.190593 9.648034 7.335100 6.190038 5.939826 26 C 11.280832 10.866053 8.499030 7.333463 7.180803 27 C 12.570748 12.058856 9.709666 8.584822 8.346703 28 C 12.874722 12.167465 9.904991 8.852595 8.465618 29 C 11.940597 11.100767 8.933496 7.939713 7.450599 30 C 10.577298 9.797494 7.605024 6.570293 6.121288 31 C 14.269979 13.503954 11.266873 10.247661 9.819841 32 H 1.080236 3.137226 4.463162 4.871249 5.415294 33 H 3.151148 1.079554 2.875934 4.062160 4.426032 34 H 5.111423 5.455382 4.160074 2.758438 2.217991 35 H 7.357924 6.902347 6.352154 5.383924 3.811581 36 H 5.944012 4.883078 2.756831 2.175855 2.211829 37 H 9.280392 9.329735 7.031195 5.733942 5.865835 38 H 11.216993 10.979243 8.583614 7.387431 7.379618 39 H 13.424735 12.994864 10.614511 9.476343 9.296437 40 H 12.362263 11.380601 9.328301 8.420041 7.829724 41 H 9.898642 8.991842 6.910814 5.949487 5.391850 42 H 4.146412 2.666620 1.086123 2.177527 2.913915 43 H 3.904324 3.175797 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639223 3.739878 4.070973 3.655341 2.644570 22 C 3.098700 4.144576 4.660770 4.595731 3.858133 23 C 4.749014 5.604995 6.334514 6.635186 6.124408 24 C 4.811367 5.542632 5.966583 6.145811 5.721613 25 C 6.043909 6.588865 6.820116 7.023038 6.761732 26 C 7.161122 7.706967 8.047612 8.346251 8.090295 27 C 8.347400 8.780892 8.986838 9.287700 9.134565 28 C 8.575523 8.889745 8.868530 9.090818 9.046387 29 C 7.677515 7.950101 7.780094 7.900348 7.887771 30 C 6.370645 6.748853 6.679378 6.776519 6.657911 31 C 9.930777 10.168126 10.061340 10.287533 10.318143 32 H 5.552591 6.185626 6.878976 6.532071 5.709917 33 H 5.514332 6.117254 6.007283 4.923620 3.922198 34 H 1.082048 2.112146 3.396917 3.863787 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478092 4.393594 4.389314 3.711927 2.709438 37 H 5.579445 6.380694 7.197285 7.603400 7.135750 38 H 7.264159 7.900901 8.421327 8.772903 8.435988 39 H 9.232923 9.676666 9.953508 10.304654 10.143014 40 H 8.135213 8.303329 7.946429 7.991488 8.076095 41 H 5.778156 6.116035 5.891735 5.864486 5.767038 42 H 4.308444 5.250512 5.277287 4.279117 2.972929 43 H 4.677028 5.874029 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.889247 2.423844 0.000000 24 C 3.612439 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093729 4.721149 3.028613 2.508382 1.400587 27 C 7.279499 5.973866 4.409862 3.779599 2.421906 28 C 7.451412 6.309434 5.209329 4.270313 2.794513 29 C 6.492426 5.521800 4.950464 3.765376 2.422025 30 C 5.132783 4.136958 3.768384 2.486257 1.400036 31 C 8.829591 7.727411 6.620465 5.705549 4.229764 32 H 6.297053 7.320485 9.048920 9.455290 10.881059 33 H 5.004238 6.457194 8.793359 8.604247 9.780495 34 H 2.955113 3.066134 4.302753 4.668302 5.993376 35 H 4.916760 5.316835 6.744191 6.290498 6.954506 36 H 1.085129 2.129936 4.480062 3.913378 4.952072 37 H 4.931858 3.482863 1.080094 2.211294 2.943431 38 H 6.288301 4.840437 2.737652 2.738089 2.162678 39 H 8.220287 6.865250 5.071069 4.653252 3.404501 40 H 6.953442 6.157567 5.889787 4.632796 3.404733 41 H 4.484254 3.744122 4.035079 2.678957 2.147580 42 H 2.758802 4.154203 6.486338 6.218802 7.371960 43 H 3.081956 4.118640 6.094771 6.157279 7.448117 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914068 13.229629 13.601002 12.716222 11.343621 33 H 11.051740 12.176310 12.170699 11.035461 9.787411 34 H 6.966121 8.225407 8.627660 7.874442 6.548885 35 H 8.135620 8.953946 8.743093 7.664056 6.696249 36 H 6.254268 7.324231 7.326307 6.256871 4.969284 37 H 2.922796 4.252809 5.282596 5.303600 4.304176 38 H 1.084274 2.131150 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612760 9.734917 9.782111 8.715255 7.447444 43 H 8.515117 9.743162 10.027383 9.145609 7.828196 31 32 33 34 35 31 C 0.000000 32 H 15.008761 0.000000 33 H 13.459438 4.166778 0.000000 34 H 10.014403 5.505084 6.080308 0.000000 35 H 9.845580 7.895448 7.002132 4.191046 0.000000 36 H 8.644359 6.866967 4.866065 3.964619 5.170749 37 H 6.622280 9.745367 9.771669 5.007314 7.547384 38 H 4.583020 11.782024 11.258113 6.909674 8.579312 39 H 2.675573 14.046862 13.148575 9.030506 9.907959 40 H 2.676266 13.178769 11.221761 8.455981 7.752430 41 H 4.596075 10.709154 8.915635 6.111870 5.939050 42 H 11.090742 5.195540 2.573252 4.784619 6.269204 43 H 11.391961 4.810915 3.530573 4.754608 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552092 0.000000 38 H 6.591020 2.279974 0.000000 39 H 8.313198 4.706326 2.453947 0.000000 40 H 6.588441 6.321196 4.956458 4.302970 0.000000 41 H 4.192339 4.776081 4.296114 4.955309 2.475529 42 H 2.492067 7.491967 8.824268 10.689300 8.995044 43 H 3.226166 6.971168 8.516625 10.593759 9.603820 41 42 43 41 H 0.000000 42 H 6.655255 0.000000 43 H 7.230315 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257199 0.0643492 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7265237376 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6923800373 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000001 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 85. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1797 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3151 487. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001331 -0.000000229 -0.000000134 2 9 -0.000000281 -0.000001765 -0.000000052 3 9 -0.000001133 0.000001172 0.000000132 4 8 0.000001108 0.000000611 -0.000000026 5 1 0.000001298 0.000000759 -0.000000136 6 7 0.000000102 0.000002008 0.000000045 7 7 0.000000932 0.000001389 -0.000000020 8 7 0.000000361 0.000001778 0.000000017 9 7 0.000000082 -0.000000149 0.000000006 10 7 -0.000001121 -0.000001933 0.000000062 11 6 0.000000853 0.000001686 -0.000000060 12 6 -0.000000190 0.000002153 -0.000000021 13 6 0.000000237 0.000001670 0.000000042 14 6 0.000000537 0.000001152 0.000000045 15 6 -0.000000381 0.000000050 -0.000000076 16 6 0.000000098 -0.000000516 0.000000003 17 6 -0.000000345 -0.000000917 0.000000070 18 6 -0.000001363 -0.000001019 0.000000111 19 6 -0.000001550 -0.000000016 0.000000122 20 6 -0.000000994 0.000000287 0.000000105 21 6 -0.000000020 0.000000508 0.000000050 22 6 0.000000445 0.000000089 -0.000000052 23 6 0.000001137 -0.000000758 -0.000000105 24 6 0.000000526 -0.000000544 -0.000000057 25 6 0.000000122 -0.000000892 -0.000000020 26 6 0.000000543 -0.000001244 -0.000000045 27 6 0.000000242 -0.000001537 -0.000000084 28 6 -0.000000519 -0.000001384 0.000000046 29 6 -0.000000941 -0.000001074 0.000000056 30 6 -0.000000626 -0.000000740 0.000000047 31 6 -0.000000878 -0.000001717 0.000000012 32 1 0.000001178 0.000001439 -0.000000043 33 1 -0.000000682 0.000002402 0.000000089 34 1 0.000000653 -0.000000622 -0.000000064 35 1 -0.000001626 -0.000001409 0.000000063 36 1 -0.000000447 0.000000946 0.000000014 37 1 0.000001649 -0.000001071 -0.000000146 38 1 0.000001178 -0.000001266 -0.000000132 39 1 0.000000599 -0.000001772 -0.000000095 40 1 -0.000001562 -0.000001012 0.000000112 41 1 -0.000000985 -0.000000528 0.000000084 42 1 -0.000000274 0.000001935 0.000000052 43 1 0.000000707 0.000002080 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002402 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 0.000000216 RMS 0.000000058 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 95 DE= 1.82D-11 DEPred=-3.43D-11 R=-5.30D-01 Trust test=-5.30D-01 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00138 0.00175 0.00306 0.01035 0.01085 Eigenvalues --- 0.01227 0.01441 0.01516 0.01599 0.01805 Eigenvalues --- 0.01889 0.01898 0.02014 0.02048 0.02098 Eigenvalues --- 0.02104 0.02152 0.02158 0.02188 0.02193 Eigenvalues --- 0.02206 0.02212 0.02232 0.02281 0.02390 Eigenvalues --- 0.02476 0.02523 0.02559 0.02594 0.02759 Eigenvalues --- 0.02875 0.03344 0.05115 0.05393 0.05489 Eigenvalues --- 0.05686 0.06193 0.06543 0.07064 0.07322 Eigenvalues --- 0.07960 0.08376 0.09164 0.10267 0.12246 Eigenvalues --- 0.13107 0.15316 0.15817 0.15941 0.15972 Eigenvalues --- 0.16002 0.16008 0.16021 0.16028 0.16142 Eigenvalues --- 0.16626 0.17758 0.18630 0.20079 0.20985 Eigenvalues --- 0.22027 0.22487 0.22838 0.22969 0.23902 Eigenvalues --- 0.23929 0.24398 0.24766 0.24864 0.25000 Eigenvalues --- 0.25042 0.25561 0.25860 0.26018 0.27959 Eigenvalues --- 0.28995 0.30313 0.30687 0.30930 0.32422 Eigenvalues --- 0.32665 0.33336 0.34430 0.34886 0.35034 Eigenvalues --- 0.35145 0.35173 0.35297 0.35388 0.35415 Eigenvalues --- 0.35454 0.35483 0.35628 0.35697 0.35793 Eigenvalues --- 0.35987 0.36062 0.36474 0.40567 0.41675 Eigenvalues --- 0.42436 0.42559 0.44176 0.45826 0.46651 Eigenvalues --- 0.46826 0.47934 0.48521 0.49127 0.50282 Eigenvalues --- 0.50929 0.51371 0.52252 0.52610 0.53442 Eigenvalues --- 0.55590 0.56794 0.57493 0.58423 0.62459 Eigenvalues --- 0.64600 0.67377 1.28489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-9.20767441D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59875 0.40125 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 0.00000 -0.00000 2.50022 R9 2.55987 0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 0.00000 0.00000 2.86827 R19 2.05247 0.00000 -0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 -0.00000 0.00000 0.00000 2.97855 R22 2.77333 -0.00000 -0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 -0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 -0.00000 0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 -0.00000 0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94943 0.00000 0.00000 -0.00000 0.00000 1.94943 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 0.00000 -0.00000 2.12389 A12 1.92621 0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 0.00000 0.00000 2.21286 A14 2.14411 0.00000 0.00000 -0.00000 0.00000 2.14411 A15 1.92440 0.00000 -0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 -0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07615 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09810 0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 -0.00000 -0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 0.00000 -0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 0.00000 -0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 -0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 -0.00000 0.00000 2.12945 A47 1.92664 0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94661 -0.00000 -0.00000 0.00000 -0.00000 1.94661 A49 1.99233 -0.00000 -0.00000 0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 0.00000 -0.00000 2.10238 A54 2.24897 0.00000 0.00000 0.00000 0.00000 2.24897 A55 1.99704 -0.00000 -0.00000 0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 0.00000 -0.00000 2.07819 A57 2.20791 0.00000 0.00000 -0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 -0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 0.00000 -0.00000 2.08788 A60 2.07706 0.00000 -0.00000 0.00000 -0.00000 2.07706 A61 2.10750 -0.00000 0.00000 -0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 -0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 0.00000 -0.00000 2.07312 A64 2.08860 0.00000 -0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09703 0.00000 -0.00000 0.00000 -0.00000 2.09703 A68 2.09245 0.00000 0.00000 -0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 0.00000 -0.00000 0.00000 -0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 -0.00000 0.00000 0.00667 D2 3.13244 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84934 -0.00000 0.00000 0.00000 0.00001 -0.84933 D6 1.68032 0.00000 0.00000 0.00000 0.00000 1.68033 D7 2.90251 0.00000 0.00000 0.00000 0.00000 2.90251 D8 -0.00796 0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11802 0.00000 -0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01966 -0.00000 0.00000 0.00000 0.00000 0.01967 D20 -0.84166 -0.00000 -0.00000 -0.00001 -0.00001 -0.84167 D21 -2.99532 -0.00000 -0.00000 -0.00001 -0.00001 -2.99533 D22 1.21493 -0.00000 -0.00000 -0.00001 -0.00001 1.21492 D23 2.27162 -0.00000 -0.00000 -0.00001 -0.00001 2.27160 D24 0.11796 -0.00000 -0.00000 -0.00001 -0.00001 0.11795 D25 -1.95498 -0.00000 -0.00000 -0.00001 -0.00001 -1.95500 D26 -0.00365 -0.00000 -0.00000 0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13482 D30 1.17677 -0.00000 0.00000 0.00000 0.00000 1.17677 D31 -1.31006 0.00000 0.00000 0.00000 0.00000 -1.31005 D32 -2.61581 -0.00000 0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 -0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 0.00000 0.00000 0.00000 0.00000 0.80093 D35 -0.50483 -0.00000 0.00000 0.00000 0.00000 -0.50482 D36 -0.89807 -0.00000 0.00000 0.00000 0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 0.00000 0.00000 2.89829 D38 1.59253 -0.00000 0.00000 0.00000 0.00000 1.59253 D39 -0.03306 0.00000 -0.00000 -0.00000 -0.00000 -0.03306 D40 -2.58384 -0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44363 0.00000 -0.00000 -0.00000 -0.00000 2.44362 D42 -0.10715 0.00000 -0.00000 -0.00000 -0.00000 -0.10715 D43 0.08073 -0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39861 -0.00000 0.00000 -0.00000 0.00000 -2.39861 D46 0.19780 -0.00000 0.00000 -0.00000 0.00000 0.19780 D47 -2.87880 0.00000 -0.00000 0.00000 0.00000 -2.87879 D48 0.27920 0.00000 -0.00000 0.00000 0.00000 0.27921 D49 -0.25760 0.00000 0.00000 0.00000 0.00000 -0.25760 D50 2.90040 -0.00000 -0.00000 0.00000 0.00000 2.90040 D51 2.30481 -0.00000 -0.00000 0.00001 0.00001 2.30481 D52 -0.82038 -0.00000 -0.00000 0.00001 0.00000 -0.82037 D53 0.02712 0.00000 -0.00000 -0.00001 -0.00001 0.02712 D54 3.06911 0.00000 0.00000 -0.00001 -0.00000 3.06911 D55 -2.54457 -0.00000 -0.00000 -0.00001 -0.00001 -2.54458 D56 0.49742 -0.00000 -0.00000 -0.00000 -0.00001 0.49741 D57 1.18261 -0.00000 -0.00000 -0.00001 -0.00001 1.18260 D58 -2.05859 -0.00000 0.00000 -0.00001 -0.00001 -2.05860 D59 -0.23421 -0.00000 -0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57214 -0.00000 0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05682 -0.00000 -0.00000 0.00000 0.00000 -0.05682 D63 3.12940 -0.00000 -0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 -0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84725 0.00000 -0.00000 -0.00000 -0.00000 -2.84725 D68 0.46482 -0.00000 -0.00000 -0.00000 -0.00000 0.46481 D69 0.48524 -0.00000 -0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 -0.00000 -0.00000 -2.48589 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00000 0.00000 2.70798 D73 2.79024 0.00000 0.00000 0.00001 0.00001 2.79025 D74 -0.24871 -0.00000 -0.00000 0.00000 0.00000 -0.24871 D75 -0.05472 -0.00000 -0.00001 -0.00000 -0.00001 -0.05473 D76 3.07020 -0.00000 -0.00001 -0.00000 -0.00001 3.07019 D77 1.28108 -0.00000 -0.00001 -0.00000 -0.00001 1.28108 D78 -1.87718 -0.00000 -0.00001 0.00000 -0.00001 -1.87719 D79 -2.67216 -0.00000 -0.00001 -0.00000 -0.00001 -2.67217 D80 0.45276 -0.00000 -0.00001 -0.00000 -0.00001 0.45275 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 0.00000 -0.00000 -3.12191 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95249 -0.00000 -0.00001 0.00000 -0.00000 -2.95249 D86 0.18968 -0.00000 -0.00001 0.00000 -0.00000 0.18967 D87 0.19965 -0.00000 -0.00001 0.00000 -0.00000 0.19965 D88 -2.94137 -0.00000 -0.00001 0.00000 -0.00000 -2.94137 D89 -3.13206 -0.00000 -0.00000 -0.00000 -0.00000 -3.13206 D90 0.02180 -0.00000 -0.00000 0.00000 -0.00000 0.02180 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12036 -0.00000 -0.00000 0.00000 -0.00000 -3.12036 D93 3.13405 0.00000 0.00000 0.00000 0.00000 3.13405 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 -0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 -0.00000 0.00000 -0.01066 D101 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D102 -3.13976 0.00000 -0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D104 -0.00438 0.00000 0.00000 -0.00000 0.00000 -0.00438 D105 0.00335 0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14130 0.00000 -0.00000 0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.418677D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721862 5.243737 7.310643 2 9 0 -1.084164 8.017514 3.886665 3 9 0 3.938025 9.708401 4.055884 4 8 0 3.114082 5.633785 4.849448 5 1 0 3.284110 5.418552 3.910701 6 7 0 5.212994 7.482205 0.928318 7 7 0 4.354723 6.046530 2.436307 8 7 0 4.959630 7.083847 3.063264 9 7 0 2.065448 7.505607 8.473206 10 7 0 -0.534461 9.408742 15.376953 11 6 0 4.530731 6.334522 1.159205 12 6 0 5.460283 7.926965 2.149598 13 6 0 4.959983 7.156813 4.514373 14 6 0 3.561073 6.918525 5.052944 15 6 0 2.448768 8.030811 4.953244 16 6 0 1.090580 7.559661 4.614048 17 6 0 0.150208 8.435743 4.211154 18 6 0 0.392234 9.854550 4.357350 19 6 0 1.681747 10.263505 4.334156 20 6 0 2.691196 9.395240 4.469511 21 6 0 3.116238 7.540156 6.305743 22 6 0 2.335016 6.873576 7.367704 23 6 0 1.062643 5.467357 8.877219 24 6 0 1.343742 6.721190 9.345030 25 6 0 0.941891 7.282059 10.649756 26 6 0 0.408259 6.470587 11.658911 27 6 0 0.024786 7.012428 12.875030 28 6 0 0.177346 8.385451 13.100735 29 6 0 0.715991 9.205969 12.103628 30 6 0 1.093864 8.652894 10.890202 31 6 0 -0.216239 8.951388 14.359605 32 1 0 4.154009 5.693307 0.375730 33 1 0 5.983927 8.833268 2.413887 34 1 0 0.855408 6.507599 4.707252 35 1 0 -0.445316 10.491085 4.637824 36 1 0 3.761086 8.312999 6.711190 37 1 0 0.503709 4.675687 9.354142 38 1 0 0.298484 5.402882 11.505268 39 1 0 -0.386103 6.376937 13.651058 40 1 0 0.834788 10.268848 12.280653 41 1 0 1.511389 9.282095 10.113449 42 1 0 5.357506 8.124312 4.806920 43 1 0 5.603526 6.368666 4.913093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224103 0.000000 3 F 5.952987 5.301897 0.000000 4 O 2.854453 4.922844 4.232153 0.000000 5 H 3.745769 5.083011 4.341829 0.977998 0.000000 6 N 7.611362 6.978007 4.045141 4.816362 4.107781 7 N 5.597820 5.964043 4.025663 2.744594 1.927279 8 N 5.648839 6.170671 2.986177 2.949437 2.509726 9 N 2.566254 5.587349 5.279354 4.211292 5.163079 10 N 9.354337 11.587252 12.176187 11.763951 12.727059 11 C 6.849800 6.465180 4.486102 4.014451 3.156549 12 C 6.914614 6.771661 3.020713 4.248825 3.758902 13 C 4.686621 6.137307 2.786613 2.416452 2.488880 14 C 3.359288 4.913880 2.986575 1.375416 1.905609 15 C 3.722030 3.690444 2.416081 2.489810 2.934040 16 C 3.610214 2.338424 3.610619 2.803387 3.144936 17 C 4.718669 1.343088 3.998915 4.128310 4.360625 18 C 5.634665 2.403331 3.561582 5.046333 5.314181 19 C 5.836022 3.590960 2.340163 4.873543 5.120590 20 C 5.123146 4.060934 1.350459 3.804173 4.059293 21 C 2.868388 4.870645 3.230864 2.398969 3.203999 22 C 1.742294 5.011689 4.644785 2.913013 3.868946 23 C 1.714274 6.001476 7.035591 4.523168 5.440919 24 C 2.542552 6.113013 6.605209 4.952455 5.915558 25 C 3.989083 7.098253 7.638266 6.409275 7.373839 26 C 4.705119 8.064002 8.986028 7.374992 8.331390 27 C 6.080357 9.112117 10.017936 8.709443 9.670720 28 C 6.766171 9.307303 9.884444 9.180405 10.144516 29 C 6.299504 8.495379 8.683324 8.434125 9.384232 30 C 4.982968 7.361865 7.477383 7.048902 7.998224 31 C 8.196998 10.550255 11.135423 10.608517 11.572077 32 H 7.362777 6.720645 5.450795 4.593380 3.650786 33 H 7.418096 7.265841 2.765453 4.940107 4.603232 34 H 3.020884 2.591360 4.491318 2.425980 2.778328 35 H 6.274973 2.662879 4.490537 6.025568 6.337816 36 H 3.733383 5.616200 3.004847 3.326092 4.055622 37 H 2.445907 6.601700 8.074296 5.293796 6.157396 38 H 4.432404 8.172585 9.342220 7.230550 8.160371 39 H 6.777058 9.925833 11.039207 9.501153 10.452919 40 H 7.123176 8.899996 8.808576 9.049962 9.979010 41 H 4.920199 6.863593 6.539449 6.602160 7.519547 42 H 5.271077 6.507949 2.255730 3.352236 3.524673 43 H 4.699045 6.964012 3.829169 2.596426 2.699481 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175141 6.619202 6.149930 0.000000 10 N 15.668690 14.236183 13.682730 7.618607 0.000000 11 C 1.354978 1.320950 2.090666 7.806643 15.402967 12 C 1.323061 2.200114 1.340256 7.189607 14.597792 13 C 3.609666 2.432576 1.452942 4.916538 12.379651 14 C 4.478742 2.870025 2.437647 3.778855 11.382431 15 C 4.913445 3.728942 3.282254 3.579512 10.929413 16 C 5.530363 4.205562 4.195341 3.980752 11.040832 17 C 6.108850 5.151346 5.125994 4.764282 11.229006 18 C 6.373853 5.821747 5.496595 5.025679 11.067483 19 C 5.639599 5.341302 4.740243 4.988482 11.295378 20 C 4.749655 4.256184 3.530703 4.471224 11.374416 21 C 5.772040 4.328660 3.757656 2.408993 9.955204 22 C 7.079470 5.392764 5.045891 1.301639 8.877445 23 C 9.190760 7.256623 7.183427 2.307229 7.767355 24 C 9.294692 7.566480 7.257186 1.377042 6.865470 25 C 10.620205 8.979682 8.586989 2.459619 5.389693 26 C 11.800614 10.040459 9.745574 3.737146 4.831699 27 C 13.033117 11.342321 10.983103 4.876842 3.509230 28 C 13.203839 11.689785 11.194429 5.074750 2.595180 29 C 12.168893 10.801829 10.209801 4.229921 3.509901 30 C 10.843288 9.428397 8.869443 2.846421 4.832565 31 C 14.561406 13.095683 12.565216 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556614 16.150013 33 H 2.150959 3.228113 2.128696 7.337064 14.521076 34 H 5.849680 4.197020 4.458631 4.079537 11.144097 35 H 7.404746 6.902255 6.580422 5.470573 10.793901 36 H 6.019956 4.874824 4.031710 2.575222 9.733849 37 H 10.052284 8.035294 8.076485 3.350153 7.730062 38 H 11.846851 9.955572 9.788736 4.091090 5.632998 39 H 13.944161 12.180116 11.881833 5.839019 3.491786 40 H 12.482371 11.275152 10.588617 4.862786 3.493093 41 H 10.065194 8.802951 8.150324 2.480583 5.648541 42 H 3.934049 3.307953 2.069108 4.966095 12.169250 43 H 4.155830 2.792445 2.085175 5.146361 12.506371 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054936 3.612945 1.517824 0.000000 15 C 4.648301 4.115876 2.694937 1.576180 0.000000 16 C 5.027082 5.030182 3.891594 2.589792 1.477062 17 C 5.737465 5.718895 4.986134 3.826821 2.449090 18 C 6.304434 5.854474 5.307237 4.375572 2.812551 19 C 5.799477 4.950661 4.520049 3.903513 2.440596 20 C 4.869293 3.899444 3.187470 2.689089 1.467800 21 C 5.471855 4.787244 2.599106 1.467585 1.586037 22 C 6.607361 6.172969 3.887438 2.619800 2.679879 23 C 8.505725 8.405343 6.089167 4.793028 4.887763 24 C 8.792846 8.376994 6.049976 4.835028 4.714231 25 C 10.190592 9.648028 7.335099 6.190038 5.939828 26 C 11.280830 10.866049 8.499031 7.333463 7.180805 27 C 12.570747 12.058851 9.709666 8.584822 8.346706 28 C 12.874721 12.167458 9.904988 8.852594 8.465622 29 C 11.940597 11.100759 8.933493 7.939712 7.450604 30 C 10.577298 9.797486 7.605020 6.570292 6.121293 31 C 14.269978 13.503947 11.266870 10.247660 9.819845 32 H 1.080236 3.137226 4.463162 4.871249 5.415294 33 H 3.151148 1.079554 2.875935 4.062153 4.426016 34 H 5.111418 5.455370 4.160074 2.758439 2.217990 35 H 7.357911 6.902324 6.352154 5.383926 3.811582 36 H 5.944011 4.883074 2.756833 2.175855 2.211829 37 H 9.280390 9.329731 7.031197 5.733942 5.865835 38 H 11.216992 10.979240 8.583616 7.387431 7.379618 39 H 13.424733 12.994860 10.614511 9.476342 9.296438 40 H 12.362263 11.380593 9.328296 8.420040 7.829730 41 H 9.898642 8.991833 6.910809 5.949486 5.391856 42 H 4.146412 2.666621 1.086123 2.177527 2.913917 43 H 3.904323 3.175802 1.092841 2.119792 3.566068 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412487 1.446708 0.000000 19 C 2.781832 2.387772 1.353006 0.000000 20 C 2.439716 2.728370 2.347077 1.338354 0.000000 21 C 2.639224 3.739881 4.070977 3.655345 2.644569 22 C 3.098702 4.144582 4.660777 4.595736 3.858132 23 C 4.749015 5.604999 6.334519 6.635190 6.124406 24 C 4.811373 5.542643 5.966596 6.145819 5.721613 25 C 6.043918 6.588880 6.820133 7.023048 6.761733 26 C 7.161127 7.706979 8.047625 8.346259 8.090295 27 C 8.347407 8.780906 8.986855 9.287709 9.134566 28 C 8.575534 8.889765 8.868553 9.090832 9.046389 29 C 7.677528 7.950126 7.780122 7.900364 7.887775 30 C 6.370658 6.748876 6.679403 6.776534 6.657915 31 C 9.930788 10.168147 10.061364 10.287547 10.318146 32 H 5.552587 6.185617 6.878967 6.532069 5.709919 33 H 5.514312 6.117227 6.007253 4.923593 3.922178 34 H 1.082048 2.112146 3.396917 3.863789 3.430031 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478092 4.393596 4.389317 3.711929 2.709435 37 H 5.579445 6.380698 7.197290 7.603403 7.135748 38 H 7.264160 7.900907 8.421335 8.772908 8.435987 39 H 9.232928 9.676678 9.953523 10.304662 10.143014 40 H 8.135229 8.303357 7.946460 7.991507 8.076100 41 H 5.778172 6.116062 5.891765 5.864505 5.767043 42 H 4.308444 5.250512 5.277287 4.279119 2.972930 43 H 4.677027 5.874028 6.294267 5.557454 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093730 4.721149 3.028613 2.508382 1.400587 27 C 7.279499 5.973867 4.409862 3.779599 2.421906 28 C 7.451412 6.309434 5.209329 4.270313 2.794513 29 C 6.492425 5.521799 4.950464 3.765376 2.422025 30 C 5.132782 4.136958 3.768384 2.486257 1.400036 31 C 8.829591 7.727411 6.620465 5.705549 4.229764 32 H 6.297053 7.320484 9.048919 9.455289 10.881059 33 H 5.004230 6.457186 8.793353 8.604239 9.780487 34 H 2.955114 3.066135 4.302753 4.668306 5.993382 35 H 4.916767 5.316847 6.744202 6.290518 6.954532 36 H 1.085129 2.129936 4.480062 3.913377 4.952070 37 H 4.931858 3.482863 1.080094 2.211294 2.943432 38 H 6.288302 4.840438 2.737652 2.738089 2.162679 39 H 8.220287 6.865251 5.071068 4.653252 3.404501 40 H 6.953440 6.157567 5.889787 4.632796 3.404733 41 H 4.484253 3.744121 4.035079 2.678957 2.147580 42 H 2.758803 4.154204 6.486339 6.218802 7.371959 43 H 3.081958 4.118642 6.094774 6.157280 7.448116 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914067 13.229629 13.601002 12.716224 11.343623 33 H 11.051733 12.176302 12.170689 11.035449 9.787399 34 H 6.966124 8.225411 8.627669 7.874453 6.548895 35 H 8.135642 8.953972 8.743127 7.664097 6.696287 36 H 6.254269 7.324230 7.326304 6.256866 4.969280 37 H 2.922796 4.252809 5.282596 5.303601 4.304177 38 H 1.084274 2.131150 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612760 9.734917 9.782108 8.715250 7.447441 43 H 8.515119 9.743162 10.027380 9.145604 7.828191 31 32 33 34 35 31 C 0.000000 32 H 15.008762 0.000000 33 H 13.459427 4.166778 0.000000 34 H 10.014412 5.505081 6.080293 0.000000 35 H 9.845616 7.895436 7.002101 4.191046 0.000000 36 H 8.644356 6.866967 4.866058 3.964619 5.170756 37 H 6.622281 9.745365 9.771663 5.007313 7.547394 38 H 4.583020 11.782022 11.258109 6.909674 8.579326 39 H 2.675573 14.046861 13.148568 9.030509 9.907982 40 H 2.676266 13.178771 11.221747 8.455994 7.752476 41 H 4.596075 10.709156 8.915621 6.111883 5.939093 42 H 11.090739 5.195540 2.573252 4.784619 6.269207 43 H 11.391958 4.810912 3.530581 4.754608 7.325203 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591022 2.279972 0.000000 39 H 8.313199 4.706326 2.453947 0.000000 40 H 6.588436 6.321197 4.956458 4.302970 0.000000 41 H 4.192332 4.776082 4.296114 4.955309 2.475529 42 H 2.492069 7.491969 8.824271 10.689300 8.995038 43 H 3.226170 6.971171 8.516629 10.593760 9.603813 41 42 43 41 H 0.000000 42 H 6.655249 0.000000 43 H 7.230308 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257197 0.0643492 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7265054851 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6923617843 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 69. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1327 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3451. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1946 1823. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001353 -0.000000286 -0.000000110 2 9 -0.000000180 -0.000001717 0.000000016 3 9 -0.000001243 0.000001112 0.000000045 4 8 0.000001152 0.000000574 -0.000000088 5 1 0.000001265 0.000000807 -0.000000066 6 7 0.000000211 0.000001977 0.000000039 7 7 0.000000795 0.000001515 -0.000000021 8 7 0.000000313 0.000001753 -0.000000019 9 7 0.000000020 -0.000000118 0.000000045 10 7 -0.000001121 -0.000001965 -0.000000025 11 6 0.000000816 0.000001661 -0.000000029 12 6 -0.000000097 0.000002103 0.000000017 13 6 0.000000271 0.000001716 0.000000026 14 6 0.000000404 0.000000967 -0.000000051 15 6 -0.000000151 0.000000155 0.000000128 16 6 -0.000000010 -0.000000513 -0.000000085 17 6 -0.000000508 -0.000001138 -0.000000036 18 6 -0.000001240 -0.000000720 0.000000063 19 6 -0.000001568 -0.000000370 0.000000165 20 6 -0.000000944 0.000000613 0.000000055 21 6 -0.000000007 0.000000628 0.000000017 22 6 0.000000404 0.000000067 -0.000000053 23 6 0.000001207 -0.000000698 -0.000000076 24 6 0.000000460 -0.000000599 -0.000000046 25 6 0.000000139 -0.000000880 -0.000000033 26 6 0.000000614 -0.000001216 -0.000000099 27 6 0.000000262 -0.000001655 -0.000000096 28 6 -0.000000501 -0.000001452 -0.000000067 29 6 -0.000000927 -0.000000999 -0.000000071 30 6 -0.000000657 -0.000000817 0.000000016 31 6 -0.000000954 -0.000001580 0.000000327 32 1 0.000001154 0.000001444 -0.000000057 33 1 -0.000000644 0.000002379 0.000000090 34 1 0.000000649 -0.000000686 -0.000000080 35 1 -0.000001647 -0.000001424 0.000000175 36 1 -0.000000405 0.000000931 0.000000063 37 1 0.000001666 -0.000001058 -0.000000151 38 1 0.000001217 -0.000001267 -0.000000110 39 1 0.000000620 -0.000001772 -0.000000055 40 1 -0.000001612 -0.000000982 0.000000121 41 1 -0.000001020 -0.000000523 0.000000082 42 1 -0.000000274 0.000001949 0.000000060 43 1 0.000000717 0.000002083 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002379 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 0.000000244 RMS 0.000000052 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 96 DE= -1.82D-12 DEPred=-1.42D-11 R= 1.28D-01 Trust test= 1.28D-01 RLast= 4.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00159 0.00260 0.00364 0.00980 0.01075 Eigenvalues --- 0.01205 0.01389 0.01520 0.01600 0.01806 Eigenvalues --- 0.01891 0.01899 0.02000 0.02036 0.02098 Eigenvalues --- 0.02104 0.02139 0.02152 0.02159 0.02188 Eigenvalues --- 0.02204 0.02213 0.02229 0.02277 0.02367 Eigenvalues --- 0.02478 0.02522 0.02573 0.02594 0.02741 Eigenvalues --- 0.02897 0.03343 0.04728 0.05355 0.05509 Eigenvalues --- 0.05716 0.06207 0.06538 0.07081 0.07182 Eigenvalues --- 0.07529 0.08389 0.09042 0.10141 0.12233 Eigenvalues --- 0.13129 0.14887 0.15790 0.15893 0.15962 Eigenvalues --- 0.16000 0.16001 0.16007 0.16023 0.16137 Eigenvalues --- 0.16598 0.17655 0.18650 0.20037 0.20993 Eigenvalues --- 0.22025 0.22249 0.22843 0.22985 0.23894 Eigenvalues --- 0.23913 0.24394 0.24493 0.24838 0.24996 Eigenvalues --- 0.25016 0.25559 0.25919 0.26016 0.27720 Eigenvalues --- 0.29062 0.30007 0.30486 0.30979 0.32324 Eigenvalues --- 0.33087 0.33291 0.34279 0.34850 0.35018 Eigenvalues --- 0.35083 0.35166 0.35290 0.35384 0.35418 Eigenvalues --- 0.35450 0.35484 0.35619 0.35712 0.35791 Eigenvalues --- 0.35990 0.36057 0.36700 0.40446 0.41543 Eigenvalues --- 0.42282 0.42558 0.44160 0.45829 0.46508 Eigenvalues --- 0.46667 0.47903 0.48553 0.48796 0.50265 Eigenvalues --- 0.50484 0.51108 0.52114 0.52491 0.53450 Eigenvalues --- 0.55359 0.56758 0.57530 0.58257 0.62397 Eigenvalues --- 0.64589 0.67648 1.28394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-4.95656278D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58915136D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 -0.00000 2.55199 R5 1.84815 -0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 -0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 -0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 0.00000 -0.00001 -0.00001 2.97854 R22 2.77333 0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79125 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 0.00000 -0.00000 -0.00000 2.27728 A8 1.94943 -0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92440 A16 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 0.00001 0.00001 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 0.00000 -0.00000 -0.00000 1.95271 A29 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07615 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 0.00000 0.00000 0.00000 0.00000 2.09810 A32 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 0.00000 -0.00001 -0.00001 2.04219 A38 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00001 0.00001 2.11886 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 0.00000 -0.00001 -0.00001 2.10809 A44 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12945 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94661 0.00000 0.00000 0.00000 0.00000 1.94661 A49 1.99233 -0.00000 0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 -0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 -0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24897 -0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 -0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07706 0.00000 0.00000 -0.00000 -0.00000 2.07706 A61 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09703 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00666 D2 3.13245 -0.00000 0.00000 -0.00000 -0.00000 3.13244 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84933 -0.00000 0.00000 -0.00002 -0.00002 -0.84936 D6 1.68033 0.00000 0.00000 -0.00002 -0.00002 1.68031 D7 2.90251 -0.00000 0.00000 -0.00002 -0.00002 2.90250 D8 -0.00796 -0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 0.00000 0.00000 0.00001 0.00001 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 -0.00001 -0.00001 -3.11982 D19 0.01967 -0.00000 0.00000 -0.00002 -0.00002 0.01965 D20 -0.84167 0.00000 0.00000 0.00004 0.00004 -0.84164 D21 -2.99533 0.00000 0.00000 0.00004 0.00004 -2.99529 D22 1.21492 0.00000 0.00000 0.00004 0.00004 1.21495 D23 2.27160 0.00000 0.00000 0.00005 0.00005 2.27166 D24 0.11795 0.00000 0.00000 0.00005 0.00005 0.11800 D25 -1.95500 0.00000 0.00000 0.00005 0.00005 -1.95494 D26 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17677 -0.00000 0.00000 0.00000 0.00000 1.17678 D31 -1.31005 -0.00000 0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61581 -0.00000 0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 0.00000 0.00000 -0.00000 -0.00000 0.80093 D35 -0.50482 0.00000 0.00000 -0.00001 -0.00001 -0.50483 D36 -0.89807 0.00000 0.00000 0.00000 0.00000 -0.89807 D37 2.89829 0.00000 0.00000 -0.00000 -0.00000 2.89828 D38 1.59253 -0.00000 0.00000 -0.00001 -0.00001 1.59252 D39 -0.03306 0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 0.00000 0.00000 0.00001 0.00001 2.44363 D42 -0.10715 0.00000 0.00000 0.00001 0.00001 -0.10715 D43 0.08074 0.00000 0.00000 -0.00000 -0.00000 0.08073 D44 2.67714 0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39861 0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 0.00000 0.00000 0.00000 0.00000 0.19781 D47 -2.87879 -0.00000 0.00000 -0.00002 -0.00002 -2.87882 D48 0.27921 -0.00000 0.00000 -0.00002 -0.00002 0.27919 D49 -0.25760 -0.00000 0.00000 -0.00002 -0.00002 -0.25761 D50 2.90040 -0.00000 0.00000 -0.00002 -0.00002 2.90039 D51 2.30481 -0.00000 0.00000 -0.00003 -0.00003 2.30479 D52 -0.82037 -0.00000 0.00000 -0.00002 -0.00002 -0.82040 D53 0.02712 0.00000 0.00000 0.00004 0.00004 0.02715 D54 3.06911 0.00000 0.00000 0.00003 0.00003 3.06913 D55 -2.54458 0.00000 0.00000 0.00003 0.00003 -2.54454 D56 0.49741 0.00000 0.00000 0.00002 0.00002 0.49743 D57 1.18260 0.00000 0.00000 0.00004 0.00004 1.18264 D58 -2.05860 0.00000 0.00000 0.00003 0.00003 -2.05857 D59 -0.23421 0.00000 0.00000 0.00001 0.00001 -0.23420 D60 -2.57215 -0.00000 0.00000 0.00001 0.00001 -2.57214 D61 2.28111 -0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05682 -0.00000 0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12940 D64 -0.20668 -0.00000 0.00000 0.00001 0.00001 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84725 -0.00000 0.00000 0.00001 0.00001 -2.84724 D68 0.46481 0.00000 0.00000 0.00001 0.00001 0.46483 D69 0.48524 0.00000 0.00000 0.00001 0.00001 0.48525 D70 -2.48589 0.00000 0.00000 0.00001 0.00001 -2.48587 D71 -0.25182 -0.00000 0.00000 -0.00001 -0.00001 -0.25183 D72 2.70798 -0.00000 0.00000 -0.00001 -0.00001 2.70797 D73 2.79025 -0.00000 0.00000 -0.00002 -0.00002 2.79023 D74 -0.24871 -0.00000 0.00000 -0.00001 -0.00001 -0.24872 D75 -0.05473 0.00000 0.00000 0.00000 0.00000 -0.05473 D76 3.07019 0.00000 0.00000 0.00000 0.00000 3.07019 D77 1.28108 0.00000 0.00000 -0.00000 -0.00000 1.28107 D78 -1.87719 -0.00000 0.00000 -0.00000 -0.00000 -1.87719 D79 -2.67217 0.00000 0.00000 0.00000 0.00000 -2.67217 D80 0.45275 0.00000 0.00000 0.00000 0.00000 0.45275 D81 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 0.00000 -0.00000 -0.00000 3.13898 D83 -3.12191 -0.00000 0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 -0.00000 0.00000 -0.00000 -0.00000 0.00956 D85 -2.95249 0.00000 0.00000 -0.00001 -0.00001 -2.95250 D86 0.18967 0.00000 0.00000 -0.00001 -0.00001 0.18967 D87 0.19965 0.00000 0.00000 -0.00001 -0.00001 0.19964 D88 -2.94137 0.00000 0.00000 -0.00001 -0.00001 -2.94138 D89 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13206 D90 0.02180 0.00000 0.00000 0.00000 0.00000 0.02180 D91 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12036 0.00000 0.00000 -0.00000 -0.00000 -3.12037 D93 3.13405 -0.00000 0.00000 -0.00000 -0.00000 3.13405 D94 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D102 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 -0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D105 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.892593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721869 5.243736 7.310643 2 9 0 -1.084187 8.017514 3.886709 3 9 0 3.937998 9.708392 4.055824 4 8 0 3.114083 5.633784 4.849445 5 1 0 3.284096 5.418558 3.910694 6 7 0 5.213051 7.482187 0.928317 7 7 0 4.354698 6.046553 2.436298 8 7 0 4.959634 7.083850 3.063261 9 7 0 2.065446 7.505609 8.473201 10 7 0 -0.534469 9.408747 15.376946 11 6 0 4.530740 6.334532 1.159197 12 6 0 5.460337 7.926943 2.149600 13 6 0 4.959980 7.156818 4.514370 14 6 0 3.561068 6.918528 5.052937 15 6 0 2.448763 8.030806 4.953236 16 6 0 1.090570 7.559656 4.614050 17 6 0 0.150190 8.435741 4.211183 18 6 0 0.392217 9.854548 4.357395 19 6 0 1.681729 10.263496 4.334175 20 6 0 2.691184 9.395236 4.469497 21 6 0 3.116233 7.540159 6.305737 22 6 0 2.335015 6.873578 7.367700 23 6 0 1.062651 5.467356 8.877219 24 6 0 1.343744 6.721191 9.345027 25 6 0 0.941892 7.282060 10.649752 26 6 0 0.408257 6.470589 11.658907 27 6 0 0.024782 7.012432 12.875025 28 6 0 0.177342 8.385455 13.100730 29 6 0 0.715991 9.205971 12.103623 30 6 0 1.093866 8.652895 10.890199 31 6 0 -0.216245 8.951393 14.359598 32 1 0 4.154006 5.693329 0.375718 33 1 0 5.984012 8.833227 2.413893 34 1 0 0.855403 6.507592 4.707243 35 1 0 -0.445324 10.491079 4.637905 36 1 0 3.761080 8.313005 6.711183 37 1 0 0.503722 4.675684 9.354144 38 1 0 0.298481 5.402884 11.505264 39 1 0 -0.386110 6.376942 13.651052 40 1 0 0.834788 10.268850 12.280648 41 1 0 1.511393 9.282096 10.113446 42 1 0 5.357498 8.124320 4.806915 43 1 0 5.603524 6.368674 4.913095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224090 0.000000 3 F 5.953001 5.301887 0.000000 4 O 2.854451 4.922855 4.232151 0.000000 5 H 3.745767 5.083015 4.341811 0.977998 0.000000 6 N 7.611380 6.978099 4.045127 4.816379 4.107798 7 N 5.597816 5.964046 4.025614 2.744591 1.927281 8 N 5.648840 6.170703 2.986159 2.949441 2.509735 9 N 2.566254 5.587320 5.279387 4.211292 5.163076 10 N 9.354337 11.587203 12.176229 11.763952 12.727057 11 C 6.849809 6.465226 4.486058 4.014461 3.156559 12 C 6.914630 6.771746 3.020723 4.248841 3.758919 13 C 4.686618 6.137321 2.786618 2.416452 2.488887 14 C 3.359288 4.913884 2.986579 1.375417 1.905608 15 C 3.722029 3.690446 2.416084 2.489807 2.934027 16 C 3.610212 2.338424 3.610613 2.803391 3.144927 17 C 4.718656 1.343088 3.998908 4.128317 4.360625 18 C 5.634646 2.403333 3.561582 5.046337 5.314180 19 C 5.836006 3.590955 2.340164 4.873539 5.120580 20 C 5.123147 4.060935 1.350458 3.804173 4.059282 21 C 2.868388 4.870636 3.230888 2.398970 3.203997 22 C 1.742294 5.011670 4.644809 2.913013 3.868944 23 C 1.714274 6.001451 7.035614 4.523167 5.440916 24 C 2.542552 6.112982 6.605240 4.952455 5.915555 25 C 3.989083 7.098215 7.638300 6.409274 7.373837 26 C 4.705119 8.063959 8.986062 7.374992 8.331388 27 C 6.080357 9.112071 10.017972 8.709443 9.670718 28 C 6.766171 9.307257 9.884484 9.180406 10.144514 29 C 6.299505 8.495337 8.683365 8.434125 9.384228 30 C 4.982968 7.361827 7.477422 7.048902 7.998220 31 C 8.196998 10.550207 11.135464 10.608517 11.572075 32 H 7.362785 6.720681 5.450740 4.593388 3.650794 33 H 7.418117 7.265949 2.765507 4.940125 4.603251 34 H 3.020891 2.591361 4.491309 2.425983 2.778314 35 H 6.274939 2.662886 4.490537 6.025566 6.337813 36 H 3.733383 5.616189 3.004885 3.326094 4.055623 37 H 2.445907 6.601676 8.074317 5.293794 6.157393 38 H 4.432405 8.172542 9.342250 7.230551 8.160370 39 H 6.777058 9.925784 11.039242 9.501154 10.452917 40 H 7.123176 8.899955 8.808619 9.049962 9.979007 41 H 4.920199 6.863561 6.539490 6.602159 7.519543 42 H 5.271074 6.507957 2.255749 3.352237 3.524678 43 H 4.699039 6.964023 3.829178 2.596426 2.699495 6 7 8 9 10 6 N 0.000000 7 N 2.252070 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175160 6.619193 6.149932 0.000000 10 N 15.668711 14.236175 13.682733 7.618608 0.000000 11 C 1.354978 1.320950 2.090667 7.806648 15.402972 12 C 1.323061 2.200113 1.340256 7.189627 14.597812 13 C 3.609666 2.432578 1.452942 4.916536 12.379649 14 C 4.478755 2.870015 2.437648 3.778856 11.382433 15 C 4.913476 3.728917 3.282256 3.579513 10.929416 16 C 5.530414 4.205546 4.195354 3.980747 11.040825 17 C 6.108931 5.151342 5.126021 4.764256 11.228970 18 C 6.373940 5.821743 5.496622 5.025641 11.067430 19 C 5.639662 5.341283 4.740257 4.988458 11.295350 20 C 4.749687 4.256155 3.530705 4.471228 11.374422 21 C 5.772058 4.328650 3.757658 2.408993 9.955204 22 C 7.079488 5.392756 5.045893 1.301639 8.877446 23 C 9.190779 7.256618 7.183429 2.307229 7.767355 24 C 9.294711 7.566473 7.257187 1.377042 6.865471 25 C 10.620224 8.979675 8.586990 2.459619 5.389694 26 C 11.800633 10.040454 9.745576 3.737147 4.831699 27 C 13.033136 11.342315 10.983105 4.876842 3.509230 28 C 13.203859 11.689777 11.194431 5.074750 2.595181 29 C 12.168913 10.801818 10.209802 4.229920 3.509902 30 C 10.843308 9.428387 8.869443 2.846421 4.832566 31 C 14.561427 13.095675 12.565218 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556616 16.150015 33 H 2.150959 3.228113 2.128696 7.337094 14.521108 34 H 5.849719 4.197000 4.458639 4.079544 11.144102 35 H 7.404842 6.902253 6.580447 5.470511 10.793813 36 H 6.019968 4.874816 4.031711 2.575222 9.733850 37 H 10.052304 8.035291 8.076486 3.350153 7.730063 38 H 11.846869 9.955569 9.788739 4.091091 5.632998 39 H 13.944180 12.180112 11.881836 5.839020 3.491786 40 H 12.482392 11.275140 10.588617 4.862785 3.493094 41 H 10.065215 8.802938 8.150323 2.480581 5.648542 42 H 3.934047 3.307952 2.069107 4.966092 12.169248 43 H 4.155820 2.792464 2.085176 5.146355 12.506365 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481032 2.536845 0.000000 14 C 4.054938 3.612961 1.517824 0.000000 15 C 4.648301 4.115913 2.694934 1.576174 0.000000 16 C 5.027097 5.030236 3.891599 2.589793 1.477064 17 C 5.737501 5.718974 4.986145 3.826823 2.449092 18 C 6.304470 5.854559 5.307244 4.375570 2.812551 19 C 5.799492 4.950730 4.520049 3.903505 2.440591 20 C 4.869288 3.899489 3.187470 2.689086 1.467802 21 C 5.471859 4.787264 2.599105 1.467587 1.586036 22 C 6.607366 6.172988 3.887436 2.619801 2.679879 23 C 8.505734 8.405360 6.089163 4.793029 4.887763 24 C 8.792853 8.377013 6.049973 4.835029 4.714232 25 C 10.190598 9.648047 7.335096 6.190039 5.939830 26 C 11.280837 10.866066 8.499029 7.333465 7.180805 27 C 12.570753 12.058869 9.709664 8.584824 8.346707 28 C 12.874726 12.167478 9.904986 8.852596 8.465624 29 C 11.940600 11.100779 8.933489 7.939712 7.450607 30 C 10.577301 9.797507 7.605016 6.570292 6.121296 31 C 14.269983 13.503968 11.266869 10.247662 9.819848 32 H 1.080236 3.137227 4.463164 4.871249 5.415286 33 H 3.151148 1.079554 2.875933 4.062177 4.426074 34 H 5.111426 5.455411 4.160077 2.758441 2.217992 35 H 7.357955 6.902412 6.352154 5.383916 3.811576 36 H 5.944012 4.883089 2.756831 2.175856 2.211829 37 H 9.280399 9.329747 7.031193 5.733943 5.865835 38 H 11.217000 10.979257 8.583616 7.387434 7.379618 39 H 13.424740 12.994877 10.614511 9.476345 9.296439 40 H 12.362265 11.380614 9.328292 8.420040 7.829734 41 H 9.898645 8.991854 6.910804 5.949485 5.391860 42 H 4.146410 2.666619 1.086123 2.177527 2.913914 43 H 3.904329 3.175785 1.092841 2.119792 3.566064 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446710 0.000000 19 C 2.781825 2.387766 1.353004 0.000000 20 C 2.439717 2.728371 2.347080 1.338352 0.000000 21 C 2.639222 3.739870 4.070958 3.655328 2.644571 22 C 3.098699 4.144564 4.660749 4.595716 3.858134 23 C 4.749011 5.604979 6.334489 6.635170 6.124409 24 C 4.811368 5.542617 5.966557 6.145795 5.721617 25 C 6.043911 6.588850 6.820088 7.023022 6.761738 26 C 7.161119 7.706945 8.047578 8.346231 8.090299 27 C 8.347398 8.780870 8.986805 9.287681 9.134569 28 C 8.575527 8.889730 8.868502 9.090804 9.046394 29 C 7.677523 7.950093 7.780073 7.900338 7.887781 30 C 6.370653 6.748846 6.679357 6.776509 6.657921 31 C 9.930781 10.168112 10.061312 10.287519 10.318151 32 H 5.552592 6.185641 6.878993 6.532072 5.709903 33 H 5.514386 6.117330 6.007368 4.923697 3.922254 34 H 1.082048 2.112146 3.396918 3.863782 3.430030 35 H 3.309498 2.182004 1.088730 2.160648 3.326698 36 H 3.478092 4.393584 4.389295 3.711911 2.709438 37 H 5.579442 6.380678 7.197261 7.603384 7.135751 38 H 7.264151 7.900874 8.421290 8.772881 8.435990 39 H 9.232919 9.676641 9.953472 10.304633 10.143017 40 H 8.135225 8.303326 7.946412 7.991482 8.076106 41 H 5.778170 6.116036 5.891722 5.864481 5.767050 42 H 4.308447 5.250518 5.277288 4.279117 2.972930 43 H 4.677031 5.874035 6.294270 5.557451 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475929 0.000000 26 C 6.093730 4.721150 3.028613 2.508382 1.400587 27 C 7.279500 5.973867 4.409862 3.779599 2.421906 28 C 7.451412 6.309434 5.209330 4.270313 2.794514 29 C 6.492425 5.521799 4.950465 3.765376 2.422025 30 C 5.132781 4.136958 3.768384 2.486257 1.400035 31 C 8.829591 7.727412 6.620466 5.705549 4.229765 32 H 6.297053 7.320487 9.048926 9.455293 10.881063 33 H 5.004261 6.457213 8.793376 8.604266 9.780515 34 H 2.955119 3.066142 4.302760 4.668312 5.993388 35 H 4.916735 5.316802 6.744151 6.290455 6.954458 36 H 1.085129 2.129936 4.480062 3.913377 4.952070 37 H 4.931858 3.482863 1.080094 2.211294 2.943432 38 H 6.288303 4.840439 2.737651 2.738089 2.162679 39 H 8.220288 6.865252 5.071068 4.653252 3.404501 40 H 6.953439 6.157566 5.889788 4.632796 3.404733 41 H 4.484251 3.744120 4.035080 2.678956 2.147580 42 H 2.758800 4.154200 6.486336 6.218798 7.371956 43 H 3.081954 4.118636 6.094767 6.157273 7.448109 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914072 13.229633 13.601005 12.716224 11.343623 33 H 11.051759 12.176330 12.170719 11.035481 9.787431 34 H 6.966128 8.225415 8.627674 7.874460 6.548903 35 H 8.135565 8.953889 8.743042 7.664014 6.696209 36 H 6.254270 7.324231 7.326305 6.256865 4.969278 37 H 2.922795 4.252808 5.282597 5.303602 4.304178 38 H 1.084274 2.131150 3.384658 3.872443 3.401986 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612758 9.734914 9.782105 8.715246 7.447435 43 H 8.515114 9.743157 10.027373 9.145596 7.828183 31 32 33 34 35 31 C 0.000000 32 H 15.008764 0.000000 33 H 13.459459 4.166778 0.000000 34 H 10.014417 5.505081 6.080350 0.000000 35 H 9.845529 7.895471 7.002219 4.191046 0.000000 36 H 8.644357 6.866965 4.866082 3.964624 5.170717 37 H 6.622282 9.745374 9.771685 5.007320 7.547345 38 H 4.583021 11.782030 11.258132 6.909676 8.579253 39 H 2.675573 14.046867 13.148594 9.030511 9.907899 40 H 2.676266 13.178770 11.221782 8.456001 7.752393 41 H 4.596075 10.709155 8.915656 6.111892 5.939018 42 H 11.090736 5.195538 2.573251 4.784622 6.269199 43 H 11.391952 4.810924 3.530553 4.754610 7.325197 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591025 2.279970 0.000000 39 H 8.313201 4.706325 2.453947 0.000000 40 H 6.588434 6.321198 4.956458 4.302970 0.000000 41 H 4.192329 4.776084 4.296114 4.955309 2.475529 42 H 2.492065 7.491964 8.824270 10.689299 8.995032 43 H 3.226165 6.971163 8.516626 10.593756 9.603804 41 42 43 41 H 0.000000 42 H 6.655242 0.000000 43 H 7.230298 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257197 0.0643492 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7262669800 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6921232866 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000015 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1764. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3327 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1764. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3243 239. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001332 -0.000000309 -0.000000101 2 9 -0.000000199 -0.000001709 -0.000000039 3 9 -0.000001103 0.000001127 0.000000180 4 8 0.000001154 0.000000744 -0.000000232 5 1 0.000001306 0.000000808 0.000000056 6 7 0.000000149 0.000002191 -0.000000050 7 7 0.000001054 0.000001277 0.000000054 8 7 0.000000456 0.000001720 0.000000016 9 7 0.000000101 -0.000000020 0.000000040 10 7 -0.000001177 -0.000001828 0.000000189 11 6 0.000000822 0.000001726 0.000000112 12 6 -0.000000397 0.000002169 -0.000000229 13 6 0.000000330 0.000001839 -0.000000158 14 6 0.000000386 0.000000444 0.000000179 15 6 -0.000000310 0.000000650 -0.000000283 16 6 0.000000116 -0.000000512 0.000000090 17 6 -0.000000515 -0.000001051 0.000000111 18 6 -0.000001473 -0.000001074 0.000000080 19 6 -0.000001327 0.000000331 0.000000073 20 6 -0.000001115 -0.000000206 0.000000259 21 6 0.000000211 0.000000648 -0.000000148 22 6 0.000000306 0.000000026 0.000000023 23 6 0.000001120 -0.000000838 -0.000000166 24 6 0.000000547 -0.000000576 -0.000000058 25 6 0.000000093 -0.000000895 -0.000000047 26 6 0.000000555 -0.000001353 -0.000000019 27 6 0.000000180 -0.000001591 0.000000054 28 6 -0.000000519 -0.000001339 0.000000018 29 6 -0.000000926 -0.000000946 0.000000027 30 6 -0.000000650 -0.000000663 0.000000089 31 6 -0.000000776 -0.000001927 -0.000000212 32 1 0.000001182 0.000001439 0.000000024 33 1 -0.000000685 0.000002367 0.000000150 34 1 0.000000687 -0.000000588 -0.000000041 35 1 -0.000001675 -0.000001439 -0.000000007 36 1 -0.000000467 0.000000855 0.000000056 37 1 0.000001660 -0.000001006 -0.000000170 38 1 0.000001203 -0.000001204 -0.000000101 39 1 0.000000638 -0.000001751 -0.000000133 40 1 -0.000001580 -0.000001050 0.000000097 41 1 -0.000001013 -0.000000534 0.000000115 42 1 -0.000000298 0.000001919 0.000000062 43 1 0.000000618 0.000002129 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002367 RMS 0.000000908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000384 RMS 0.000000095 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 97 DE= 4.05D-11 DEPred=-2.89D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00156 0.00195 0.00320 0.01034 0.01084 Eigenvalues --- 0.01246 0.01424 0.01517 0.01600 0.01805 Eigenvalues --- 0.01890 0.01897 0.02009 0.02047 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02175 0.02189 Eigenvalues --- 0.02205 0.02212 0.02230 0.02279 0.02389 Eigenvalues --- 0.02476 0.02521 0.02567 0.02585 0.02771 Eigenvalues --- 0.02883 0.03345 0.04956 0.05378 0.05433 Eigenvalues --- 0.05707 0.06171 0.06538 0.07088 0.07297 Eigenvalues --- 0.07939 0.08384 0.09088 0.10292 0.12308 Eigenvalues --- 0.13072 0.14992 0.15775 0.15905 0.15964 Eigenvalues --- 0.16001 0.16002 0.16009 0.16024 0.16137 Eigenvalues --- 0.16646 0.17731 0.18628 0.19979 0.20997 Eigenvalues --- 0.22020 0.22433 0.22813 0.22967 0.23898 Eigenvalues --- 0.23901 0.24403 0.24613 0.24899 0.25003 Eigenvalues --- 0.25043 0.25539 0.25849 0.26019 0.27811 Eigenvalues --- 0.29167 0.30089 0.30517 0.30948 0.32370 Eigenvalues --- 0.32717 0.33324 0.34372 0.34882 0.35014 Eigenvalues --- 0.35128 0.35165 0.35298 0.35387 0.35402 Eigenvalues --- 0.35433 0.35476 0.35607 0.35690 0.35793 Eigenvalues --- 0.35987 0.36059 0.36473 0.40546 0.41772 Eigenvalues --- 0.42430 0.42555 0.44033 0.45823 0.46605 Eigenvalues --- 0.46682 0.47936 0.48550 0.48908 0.50306 Eigenvalues --- 0.50638 0.51132 0.52147 0.52631 0.53459 Eigenvalues --- 0.55451 0.56773 0.57432 0.58278 0.62371 Eigenvalues --- 0.64606 0.67239 1.28387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.45766343D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41260 0.58740 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 0.00000 -0.00000 0.00000 2.53807 R4 2.55199 0.00000 0.00000 -0.00000 0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 0.00000 -0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 0.00000 -0.00000 2.05248 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97854 -0.00000 0.00001 -0.00000 0.00000 2.97854 R22 2.77334 -0.00000 -0.00000 0.00000 -0.00000 2.77334 R23 2.79125 -0.00000 -0.00000 0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 0.00000 -0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 -0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 -0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27728 0.00000 0.00000 0.00000 0.00000 2.27728 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92440 -0.00000 -0.00000 0.00000 -0.00000 1.92440 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 0.00000 -0.00000 0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 0.00000 1.96232 A19 1.87555 0.00000 -0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 0.00000 -0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 0.00000 -0.00000 2.11435 A25 2.11269 -0.00000 0.00000 -0.00000 0.00000 2.11269 A26 2.02454 0.00000 -0.00000 0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 0.00000 -0.00000 2.16552 A28 1.95271 0.00000 0.00000 -0.00000 0.00000 1.95272 A29 2.07615 0.00000 0.00000 0.00000 0.00000 2.07615 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09810 0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 -0.00000 0.00000 2.08312 A33 2.10185 0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 -0.00000 0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04219 0.00000 0.00000 -0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 0.00000 -0.00000 0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 -0.00001 0.00000 -0.00001 2.11885 A41 2.05895 -0.00000 -0.00000 0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 0.00000 -0.00000 2.11175 A43 2.10809 0.00000 0.00001 -0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 0.00000 -0.00000 2.02696 A46 2.12945 0.00000 -0.00000 0.00000 0.00000 2.12945 A47 1.92664 -0.00000 -0.00000 0.00000 -0.00000 1.92664 A48 1.94661 -0.00000 -0.00000 -0.00000 -0.00000 1.94661 A49 1.99233 0.00000 0.00000 -0.00000 0.00000 1.99233 A50 2.19525 0.00000 -0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 0.00000 1.93177 A53 2.10238 0.00000 0.00000 -0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 0.00000 -0.00000 2.24898 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 -0.00000 0.00000 -0.00000 0.00000 2.07819 A57 2.20792 0.00000 -0.00000 0.00000 -0.00000 2.20792 A58 2.11825 0.00000 -0.00000 0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 0.00000 -0.00000 2.08788 A60 2.07706 0.00000 0.00000 -0.00000 0.00000 2.07706 A61 2.10750 -0.00000 -0.00000 0.00000 -0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 -0.00000 0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09703 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 -0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00666 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13244 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 -0.00000 0.00000 0.00000 3.12291 D5 -0.84936 0.00000 0.00001 -0.00000 0.00001 -0.84934 D6 1.68031 -0.00000 0.00001 0.00000 0.00001 1.68032 D7 2.90250 0.00000 0.00001 0.00000 0.00001 2.90251 D8 -0.00796 0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 -0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11802 -0.00000 -0.00001 -0.00000 -0.00001 3.11802 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11982 0.00000 0.00001 0.00000 0.00001 -3.11981 D19 0.01965 0.00000 0.00001 0.00000 0.00001 0.01966 D20 -0.84164 -0.00000 -0.00002 0.00000 -0.00002 -0.84166 D21 -2.99529 -0.00000 -0.00002 0.00000 -0.00002 -2.99531 D22 1.21495 -0.00000 -0.00002 0.00000 -0.00002 1.21493 D23 2.27166 -0.00000 -0.00003 -0.00000 -0.00003 2.27162 D24 0.11800 -0.00000 -0.00003 -0.00000 -0.00003 0.11797 D25 -1.95494 -0.00000 -0.00003 -0.00000 -0.00003 -1.95497 D26 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 -0.00000 -0.00000 -0.00000 1.17678 D31 -1.31006 -0.00000 0.00000 -0.00000 0.00000 -1.31006 D32 -2.61582 0.00000 0.00000 -0.00000 0.00000 -2.61582 D33 -2.99542 -0.00000 -0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 -0.00000 0.00000 0.80093 D35 -0.50483 0.00000 0.00000 -0.00000 0.00000 -0.50483 D36 -0.89807 -0.00000 -0.00000 -0.00000 -0.00000 -0.89807 D37 2.89828 -0.00000 0.00000 -0.00000 0.00000 2.89829 D38 1.59252 0.00000 0.00000 -0.00000 0.00000 1.59253 D39 -0.03306 0.00000 -0.00000 0.00000 -0.00000 -0.03306 D40 -2.58384 -0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44363 0.00000 -0.00001 0.00000 -0.00001 2.44363 D42 -0.10715 -0.00000 -0.00000 -0.00000 -0.00001 -0.10715 D43 0.08073 -0.00000 0.00000 0.00000 0.00000 0.08073 D44 2.67714 -0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 -0.00000 0.00000 -0.00000 -2.39860 D46 0.19781 -0.00000 -0.00000 0.00000 -0.00000 0.19780 D47 -2.87882 0.00000 0.00001 -0.00001 0.00001 -2.87881 D48 0.27919 0.00000 0.00001 -0.00000 0.00001 0.27919 D49 -0.25761 0.00000 0.00001 -0.00000 0.00001 -0.25761 D50 2.90039 0.00000 0.00001 -0.00000 0.00001 2.90040 D51 2.30479 0.00000 0.00002 -0.00001 0.00001 2.30480 D52 -0.82040 0.00000 0.00001 -0.00001 0.00001 -0.82039 D53 0.02715 0.00000 -0.00002 0.00001 -0.00001 0.02714 D54 3.06913 0.00000 -0.00002 0.00001 -0.00001 3.06912 D55 -2.54454 -0.00000 -0.00002 0.00000 -0.00001 -2.54456 D56 0.49743 -0.00000 -0.00001 0.00000 -0.00001 0.49743 D57 1.18264 -0.00000 -0.00002 0.00001 -0.00002 1.18262 D58 -2.05857 -0.00000 -0.00002 0.00001 -0.00001 -2.05858 D59 -0.23420 -0.00000 -0.00001 0.00000 -0.00000 -0.23421 D60 -2.57214 0.00000 -0.00000 0.00000 -0.00000 -2.57214 D61 2.28111 0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 0.00000 -0.00000 0.00000 -0.05683 D63 3.12940 -0.00000 -0.00000 0.00000 -0.00000 3.12940 D64 -0.20668 0.00000 -0.00000 0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 0.00000 -0.00000 -2.84724 D68 0.46483 -0.00000 -0.00001 0.00000 -0.00001 0.46482 D69 0.48525 -0.00000 -0.00000 0.00000 -0.00000 0.48524 D70 -2.48587 -0.00000 -0.00001 0.00000 -0.00001 -2.48588 D71 -0.25183 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70797 0.00000 0.00001 -0.00000 0.00001 2.70798 D73 2.79023 0.00000 0.00001 -0.00000 0.00001 2.79024 D74 -0.24872 0.00000 0.00001 -0.00000 0.00000 -0.24872 D75 -0.05473 -0.00000 -0.00000 -0.00001 -0.00001 -0.05474 D76 3.07019 -0.00000 -0.00000 -0.00001 -0.00001 3.07018 D77 1.28107 -0.00000 0.00000 -0.00001 -0.00001 1.28107 D78 -1.87719 -0.00000 0.00000 -0.00001 -0.00001 -1.87720 D79 -2.67217 -0.00000 -0.00000 -0.00001 -0.00001 -2.67218 D80 0.45275 -0.00000 -0.00000 -0.00001 -0.00001 0.45274 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12191 0.00000 0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00956 D85 -2.95250 -0.00000 0.00000 -0.00001 -0.00000 -2.95250 D86 0.18967 -0.00000 0.00000 -0.00001 -0.00000 0.18966 D87 0.19964 -0.00000 0.00000 -0.00001 -0.00000 0.19964 D88 -2.94138 -0.00000 0.00000 -0.00001 -0.00000 -2.94138 D89 -3.13206 -0.00000 -0.00000 -0.00000 -0.00000 -3.13206 D90 0.02180 -0.00000 -0.00000 -0.00000 -0.00000 0.02180 D91 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 0.00000 -0.00000 -0.00000 -3.12037 D93 3.13405 0.00000 0.00000 0.00000 0.00000 3.13405 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 -0.00000 0.00000 -0.00000 3.13579 D97 -0.00482 -0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 -0.00000 0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 0.00000 0.00000 -0.01066 D101 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 -0.00000 0.00000 0.00000 3.13398 D104 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D105 0.00335 0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D108 -0.00167 0.00000 -0.00000 0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 0.00000 -0.00000 -0.00000 0.00149 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 0.000017 0.000004 NO Predicted change in Energy=-4.291756D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721853 5.243743 7.310638 2 9 0 -1.084178 8.017506 3.886676 3 9 0 3.938005 9.708399 4.055850 4 8 0 3.114086 5.633786 4.849448 5 1 0 3.284110 5.418555 3.910701 6 7 0 5.213027 7.482193 0.928320 7 7 0 4.354723 6.046537 2.436309 8 7 0 4.959636 7.083850 3.063266 9 7 0 2.065444 7.505610 8.473203 10 7 0 -0.534448 9.408739 15.376959 11 6 0 4.530747 6.334520 1.159206 12 6 0 5.460309 7.926957 2.149601 13 6 0 4.959981 7.156822 4.514375 14 6 0 3.561069 6.918530 5.052941 15 6 0 2.448762 8.030809 4.953235 16 6 0 1.090573 7.559655 4.614041 17 6 0 0.150196 8.435737 4.211160 18 6 0 0.392219 9.854544 4.357364 19 6 0 1.681730 10.263499 4.334160 20 6 0 2.691184 9.395238 4.469499 21 6 0 3.116229 7.540162 6.305738 22 6 0 2.335009 6.873581 7.367700 23 6 0 1.062636 5.467362 8.877215 24 6 0 1.343738 6.721194 9.345027 25 6 0 0.941891 7.282060 10.649755 26 6 0 0.408249 6.470589 11.658906 27 6 0 0.024779 7.012430 12.875026 28 6 0 0.177352 8.385450 13.100738 29 6 0 0.716008 9.205967 12.103634 30 6 0 1.093877 8.652893 10.890208 31 6 0 -0.216229 8.951386 14.359609 32 1 0 4.154025 5.693306 0.375731 33 1 0 5.983962 8.833254 2.413890 34 1 0 0.855407 6.507591 4.707238 35 1 0 -0.445329 10.491075 4.637855 36 1 0 3.761073 8.313009 6.711185 37 1 0 0.503703 4.675691 9.354137 38 1 0 0.298463 5.402887 11.505258 39 1 0 -0.386118 6.376940 13.651050 40 1 0 0.834815 10.268844 12.280665 41 1 0 1.511410 9.282094 10.113458 42 1 0 5.357498 8.124325 4.806919 43 1 0 5.603526 6.368680 4.913102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224087 0.000000 3 F 5.952993 5.301892 0.000000 4 O 2.854452 4.922851 4.232152 0.000000 5 H 3.745768 5.083017 4.341821 0.977998 0.000000 6 N 7.611368 6.978052 4.045135 4.816369 4.107787 7 N 5.597818 5.964052 4.025643 2.744592 1.927279 8 N 5.648841 6.170689 2.986170 2.949439 2.509730 9 N 2.566254 5.587342 5.279372 4.211291 5.163078 10 N 9.354337 11.587249 12.176212 11.763951 12.727059 11 C 6.849802 6.465208 4.486084 4.014454 3.156552 12 C 6.914621 6.771701 3.020717 4.248831 3.758909 13 C 4.686623 6.137315 2.786615 2.416452 2.488883 14 C 3.359289 4.913883 2.986577 1.375416 1.905609 15 C 3.722026 3.690445 2.416082 2.489808 2.934034 16 C 3.610207 2.338424 3.610616 2.803389 3.144933 17 C 4.718654 1.343088 3.998911 4.128315 4.360628 18 C 5.634647 2.403332 3.561582 5.046336 5.314183 19 C 5.836007 3.590957 2.340164 4.873541 5.120588 20 C 5.123142 4.060934 1.350458 3.804173 4.059289 21 C 2.868388 4.870640 3.230876 2.398969 3.203998 22 C 1.742294 5.011679 4.644797 2.913013 3.868945 23 C 1.714274 6.001461 7.035602 4.523167 5.440918 24 C 2.542552 6.113003 6.605225 4.952455 5.915556 25 C 3.989083 7.098245 7.638285 6.409274 7.373838 26 C 4.705119 8.063985 8.986047 7.374992 8.331388 27 C 6.080357 9.112103 10.017957 8.709442 9.670719 28 C 6.766171 9.307298 9.884467 9.180405 10.144515 29 C 6.299505 8.495382 8.683348 8.434125 9.384231 30 C 4.982969 7.361868 7.477405 7.048902 7.998223 31 C 8.196998 10.550251 11.135447 10.608517 11.572076 32 H 7.362778 6.720670 5.450772 4.593382 3.650788 33 H 7.418106 7.265889 2.765475 4.940114 4.603239 34 H 3.020882 2.591361 4.491312 2.425982 2.778322 35 H 6.274945 2.662882 4.490537 6.025567 6.337817 36 H 3.733384 5.616194 3.004866 3.326093 4.055622 37 H 2.445907 6.601683 8.074306 5.293795 6.157395 38 H 4.432404 8.172559 9.342236 7.230550 8.160370 39 H 6.777058 9.925813 11.039227 9.501153 10.452917 40 H 7.123177 8.900006 8.808601 9.049962 9.979010 41 H 4.920200 6.863605 6.539473 6.602160 7.519547 42 H 5.271079 6.507952 2.255739 3.352237 3.524675 43 H 4.699047 6.964019 3.829173 2.596427 2.699488 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175150 6.619198 6.149931 0.000000 10 N 15.668701 14.236180 13.682730 7.618608 0.000000 11 C 1.354978 1.320950 2.090666 7.806646 15.402971 12 C 1.323061 2.200113 1.340256 7.189616 14.597800 13 C 3.609666 2.432577 1.452942 4.916535 12.379645 14 C 4.478747 2.870021 2.437648 3.778856 11.382431 15 C 4.913459 3.728932 3.282256 3.579517 10.929422 16 C 5.530386 4.205558 4.195348 3.980756 11.040842 17 C 6.108890 5.151351 5.126010 4.764275 11.229004 18 C 6.373898 5.821753 5.496611 5.025664 11.067471 19 C 5.639633 5.341301 4.740254 4.988473 11.295374 20 C 4.749672 4.256175 3.530706 4.471229 11.374426 21 C 5.772048 4.328656 3.757658 2.408993 9.955203 22 C 7.079478 5.392760 5.045893 1.301639 8.877446 23 C 9.190768 7.256621 7.183428 2.307229 7.767355 24 C 9.294701 7.566477 7.257186 1.377042 6.865471 25 C 10.620214 8.979679 8.586989 2.459619 5.389694 26 C 11.800623 10.040457 9.745575 3.737147 4.831700 27 C 13.033126 11.342318 10.983103 4.876842 3.509231 28 C 13.203850 11.689781 11.194429 5.074750 2.595180 29 C 12.168904 10.801825 10.209800 4.229920 3.509902 30 C 10.843299 9.428393 8.869442 2.846420 4.832565 31 C 14.561417 13.095680 12.565215 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556616 16.150017 33 H 2.150959 3.228113 2.128696 7.337077 14.521088 34 H 5.849694 4.197011 4.458634 4.079549 11.144115 35 H 7.404796 6.902262 6.580438 5.470546 10.793876 36 H 6.019963 4.874821 4.031712 2.575220 9.733846 37 H 10.052292 8.035292 8.076486 3.350153 7.730063 38 H 11.846859 9.955570 9.788738 4.091091 5.632998 39 H 13.944170 12.180114 11.881834 5.839020 3.491786 40 H 12.482383 11.275148 10.588615 4.862784 3.493093 41 H 10.065206 8.802947 8.150322 2.480581 5.648541 42 H 3.934048 3.307953 2.069108 4.966092 12.169244 43 H 4.155826 2.792452 2.085175 5.146353 12.506358 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536846 0.000000 14 C 4.054937 3.612951 1.517824 0.000000 15 C 4.648302 4.115891 2.694935 1.576177 0.000000 16 C 5.027091 5.030206 3.891597 2.589793 1.477063 17 C 5.737487 5.718932 4.986140 3.826822 2.449091 18 C 6.304459 5.854515 5.307241 4.375571 2.812551 19 C 5.799492 4.950695 4.520049 3.903509 2.440594 20 C 4.869294 3.899465 3.187470 2.689087 1.467800 21 C 5.471857 4.787253 2.599106 1.467586 1.586037 22 C 6.607363 6.172978 3.887437 2.619800 2.679880 23 C 8.505728 8.405350 6.089166 4.793029 4.887763 24 C 8.792849 8.377002 6.049974 4.835028 4.714235 25 C 10.190595 9.648036 7.335095 6.190038 5.939834 26 C 11.280833 10.866057 8.499030 7.333464 7.180808 27 C 12.570750 12.058860 9.709664 8.584823 8.346710 28 C 12.874725 12.167467 9.904983 8.852594 8.465629 29 C 11.940601 11.100767 8.933485 7.939711 7.450614 30 C 10.577302 9.797495 7.605013 6.570291 6.121303 31 C 14.269983 13.503956 11.266865 10.247661 9.819853 32 H 1.080236 3.137226 4.463162 4.871249 5.415291 33 H 3.151148 1.079554 2.875934 4.062163 4.426040 34 H 5.111420 5.455385 4.160075 2.758440 2.217991 35 H 7.357940 6.902367 6.352154 5.383921 3.811579 36 H 5.944013 4.883082 2.756832 2.175856 2.211829 37 H 9.280393 9.329738 7.031196 5.733943 5.865834 38 H 11.216994 10.979248 8.583617 7.387433 7.379618 39 H 13.424736 12.994868 10.614510 9.476344 9.296441 40 H 12.362267 11.380601 9.328287 8.420039 7.829742 41 H 9.898647 8.991841 6.910800 5.949485 5.391869 42 H 4.146411 2.666620 1.086123 2.177527 2.913915 43 H 3.904325 3.175795 1.092841 2.119792 3.566065 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781829 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338353 0.000000 21 C 2.639224 3.739875 4.070965 3.655335 2.644569 22 C 3.098702 4.144573 4.660762 4.595724 3.858132 23 C 4.749013 5.604986 6.334500 6.635176 6.124405 24 C 4.811376 5.542634 5.966578 6.145808 5.721617 25 C 6.043923 6.588874 6.820117 7.023039 6.761739 26 C 7.161127 7.706965 8.047603 8.346246 8.090299 27 C 8.347410 8.780895 8.986835 9.287698 9.134571 28 C 8.575542 8.889762 8.868539 9.090825 9.046397 29 C 7.677542 7.950129 7.780115 7.900362 7.887786 30 C 6.370670 6.748879 6.679396 6.776532 6.657925 31 C 9.930797 10.168145 10.061352 10.287542 10.318155 32 H 5.552591 6.185635 6.878989 6.532080 5.709916 33 H 5.514343 6.117273 6.007305 4.923641 3.922212 34 H 1.082048 2.112146 3.396918 3.863786 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478092 4.393589 4.389303 3.711916 2.709435 37 H 5.579442 6.380683 7.197269 7.603388 7.135747 38 H 7.264155 7.900888 8.421308 8.772892 8.435988 39 H 9.232928 9.676663 9.953499 10.304649 10.143017 40 H 8.135246 8.303367 7.946460 7.991510 8.076113 41 H 5.778190 6.116073 5.891766 5.864508 5.767056 42 H 4.308446 5.250514 5.277287 4.279116 2.972929 43 H 4.677029 5.874032 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093730 4.721150 3.028613 2.508382 1.400587 27 C 7.279500 5.973867 4.409862 3.779599 2.421906 28 C 7.451412 6.309434 5.209330 4.270313 2.794514 29 C 6.492424 5.521799 4.950465 3.765376 2.422025 30 C 5.132781 4.136958 3.768385 2.486257 1.400036 31 C 8.829591 7.727411 6.620466 5.705549 4.229765 32 H 6.297053 7.320485 9.048920 9.455291 10.881062 33 H 5.004244 6.457198 8.793364 8.604251 9.780499 34 H 2.955118 3.066142 4.302758 4.668316 5.993395 35 H 4.916749 5.316822 6.744170 6.290488 6.954502 36 H 1.085129 2.129935 4.480062 3.913375 4.952068 37 H 4.931858 3.482863 1.080094 2.211294 2.943432 38 H 6.288304 4.840439 2.737650 2.738089 2.162679 39 H 8.220288 6.865252 5.071068 4.653252 3.404501 40 H 6.953438 6.157566 5.889788 4.632796 3.404733 41 H 4.484250 3.744120 4.035080 2.678957 2.147580 42 H 2.758802 4.154203 6.486339 6.218799 7.371955 43 H 3.081955 4.118638 6.094771 6.157273 7.448106 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914069 13.229631 13.601006 12.716228 11.343627 33 H 11.051746 12.176315 12.170701 11.035461 9.787411 34 H 6.966132 8.225422 8.627685 7.874474 6.548916 35 H 8.135604 8.953936 8.743099 7.664077 6.696267 36 H 6.254269 7.324230 7.326301 6.256860 4.969274 37 H 2.922795 4.252808 5.282597 5.303603 4.304178 38 H 1.084274 2.131150 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407723 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612760 9.734915 9.782102 8.715241 7.447432 43 H 8.515113 9.743155 10.027368 9.145588 7.828176 31 32 33 34 35 31 C 0.000000 32 H 15.008766 0.000000 33 H 13.459440 4.166778 0.000000 34 H 10.014429 5.505079 6.080315 0.000000 35 H 9.845590 7.895463 7.002155 4.191046 0.000000 36 H 8.644353 6.866967 4.866070 3.964623 5.170734 37 H 6.622282 9.745366 9.771673 5.007317 7.547362 38 H 4.583020 11.782023 11.258121 6.909676 8.579284 39 H 2.675573 14.046863 13.148581 9.030516 9.907942 40 H 2.676266 13.178776 11.221759 8.456018 7.752464 41 H 4.596075 10.709161 8.915634 6.111908 5.939082 42 H 11.090733 5.195539 2.573252 4.784620 6.269202 43 H 11.391945 4.810917 3.530569 4.754610 7.325200 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591026 2.279969 0.000000 39 H 8.313200 4.706324 2.453947 0.000000 40 H 6.588427 6.321199 4.956458 4.302971 0.000000 41 H 4.192322 4.776084 4.296114 4.955310 2.475529 42 H 2.492068 7.491968 8.824274 10.689300 8.995026 43 H 3.226167 6.971169 8.516629 10.593755 9.603794 41 42 43 41 H 0.000000 42 H 6.655237 0.000000 43 H 7.230290 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257194 0.0643491 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7261861179 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6920424268 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000012 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3327 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2111. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3327 1225. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001346 -0.000000293 -0.000000095 2 9 -0.000000158 -0.000001723 0.000000001 3 9 -0.000001027 0.000001169 0.000000016 4 8 0.000001186 0.000000728 -0.000000067 5 1 0.000001287 0.000000780 -0.000000092 6 7 0.000000233 0.000001977 0.000000188 7 7 0.000000718 0.000001450 -0.000000127 8 7 0.000000391 0.000001920 0.000000020 9 7 0.000000031 -0.000000103 -0.000000028 10 7 -0.000001189 -0.000001887 0.000000161 11 6 0.000000757 0.000001612 -0.000000084 12 6 -0.000000055 0.000002116 -0.000000089 13 6 0.000000187 0.000001715 0.000000135 14 6 0.000000299 0.000000765 -0.000000039 15 6 0.000000026 0.000000215 0.000000216 16 6 -0.000000041 -0.000000514 -0.000000051 17 6 -0.000000563 -0.000001055 -0.000000062 18 6 -0.000001016 -0.000000635 0.000000120 19 6 -0.000001757 -0.000000513 0.000000120 20 6 -0.000001274 0.000000636 0.000000081 21 6 0.000000088 0.000000615 -0.000000139 22 6 0.000000401 0.000000089 -0.000000026 23 6 0.000001241 -0.000000734 -0.000000107 24 6 0.000000429 -0.000000612 -0.000000041 25 6 0.000000147 -0.000000864 -0.000000046 26 6 0.000000588 -0.000001240 -0.000000038 27 6 0.000000274 -0.000001307 0.000000024 28 6 -0.000000575 -0.000001375 0.000000142 29 6 -0.000001064 -0.000001142 0.000000201 30 6 -0.000000663 -0.000000778 0.000000059 31 6 -0.000000722 -0.000001881 -0.000000360 32 1 0.000001142 0.000001445 -0.000000050 33 1 -0.000000644 0.000002344 0.000000118 34 1 0.000000643 -0.000000704 -0.000000073 35 1 -0.000001625 -0.000001457 0.000000155 36 1 -0.000000418 0.000000909 0.000000074 37 1 0.000001652 -0.000001060 -0.000000142 38 1 0.000001218 -0.000001294 -0.000000125 39 1 0.000000639 -0.000001767 -0.000000117 40 1 -0.000001603 -0.000001031 0.000000084 41 1 -0.000001004 -0.000000516 0.000000052 42 1 -0.000000289 0.000001941 0.000000047 43 1 0.000000763 0.000002060 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002344 RMS 0.000000901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000069 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 98 DE= -5.28D-11 DEPred=-4.29D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 8.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00138 0.00234 0.00397 0.00995 0.01074 Eigenvalues --- 0.01194 0.01426 0.01519 0.01605 0.01806 Eigenvalues --- 0.01891 0.01904 0.02017 0.02038 0.02098 Eigenvalues --- 0.02106 0.02152 0.02157 0.02164 0.02189 Eigenvalues --- 0.02205 0.02213 0.02230 0.02279 0.02371 Eigenvalues --- 0.02478 0.02523 0.02580 0.02606 0.02744 Eigenvalues --- 0.02914 0.03348 0.04811 0.05359 0.05493 Eigenvalues --- 0.05690 0.06140 0.06542 0.07092 0.07283 Eigenvalues --- 0.07607 0.08378 0.09073 0.10192 0.12199 Eigenvalues --- 0.13184 0.15084 0.15830 0.15909 0.15965 Eigenvalues --- 0.16001 0.16007 0.16010 0.16023 0.16139 Eigenvalues --- 0.16581 0.17700 0.18679 0.20048 0.20998 Eigenvalues --- 0.22035 0.22282 0.22879 0.22988 0.23907 Eigenvalues --- 0.23935 0.24402 0.24611 0.24870 0.25002 Eigenvalues --- 0.25036 0.25558 0.25947 0.26017 0.27802 Eigenvalues --- 0.28998 0.30224 0.30498 0.30899 0.32424 Eigenvalues --- 0.32925 0.33314 0.34319 0.34865 0.35024 Eigenvalues --- 0.35093 0.35163 0.35293 0.35385 0.35417 Eigenvalues --- 0.35463 0.35483 0.35622 0.35715 0.35793 Eigenvalues --- 0.35990 0.36060 0.36601 0.40644 0.41465 Eigenvalues --- 0.42417 0.42560 0.44381 0.45821 0.46529 Eigenvalues --- 0.46677 0.47922 0.48713 0.48820 0.50338 Eigenvalues --- 0.50588 0.51102 0.52188 0.52530 0.53468 Eigenvalues --- 0.55342 0.56794 0.57475 0.58262 0.62393 Eigenvalues --- 0.64611 0.67354 1.28526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-7.58870774D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56704 0.43296 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 -0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 -0.00000 0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 -0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 0.00000 2.59916 R7 2.56054 0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 -0.00000 0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 -0.00000 0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 0.00000 -0.00000 2.86827 R19 2.05248 0.00000 0.00000 -0.00000 0.00000 2.05248 R20 2.06517 0.00000 0.00000 -0.00000 0.00000 2.06517 R21 2.97854 0.00000 -0.00000 0.00000 -0.00000 2.97854 R22 2.77334 -0.00000 0.00000 -0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 -0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 -0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 0.00000 -0.00000 2.99717 R26 2.54527 0.00000 -0.00000 0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 -0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 0.00000 -0.00000 2.52912 R32 2.79168 0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 -0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 -0.00000 0.00000 0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 0.00000 0.00000 2.64568 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 0.00000 0.00000 -0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 -0.00000 0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 -0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 -0.00000 0.00000 1.79365 A5 1.91029 -0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 0.00000 0.00000 -0.00000 0.00000 2.09533 A7 2.27728 -0.00000 -0.00000 0.00000 -0.00000 2.27728 A8 1.94944 -0.00000 0.00000 -0.00000 0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 0.00000 -0.00000 2.00039 A10 2.15890 0.00000 -0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 -0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92440 0.00000 0.00000 0.00000 0.00000 1.92440 A16 1.89002 -0.00000 -0.00000 0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 -0.00000 0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 0.00000 -0.00000 0.00000 2.00475 A23 2.00804 0.00000 -0.00000 0.00000 0.00000 2.00804 A24 2.11435 0.00000 0.00000 -0.00000 0.00000 2.11435 A25 2.11269 0.00000 -0.00000 0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 -0.00000 0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 0.00000 -0.00000 1.95272 A29 2.07615 -0.00000 -0.00000 0.00000 -0.00000 2.07615 A30 2.09336 0.00000 0.00000 -0.00000 0.00000 2.09336 A31 2.09809 0.00000 0.00000 -0.00000 0.00000 2.09809 A32 2.08312 -0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 0.00000 -0.00000 0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 -0.00000 0.00000 2.11886 A41 2.05895 0.00000 0.00000 -0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 -0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12945 -0.00000 -0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94661 -0.00000 0.00000 -0.00000 -0.00000 1.94661 A49 1.99233 -0.00000 -0.00000 0.00000 -0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 -0.00000 0.00000 2.09550 A52 1.93177 0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 0.00000 -0.00000 1.99704 A56 2.07819 0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 -0.00000 0.00000 -0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07706 -0.00000 -0.00000 -0.00000 -0.00000 2.07706 A61 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 -0.00000 0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 -0.00000 0.00000 2.07312 A64 2.08860 0.00000 0.00000 -0.00000 0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 -0.00000 0.00000 0.00000 2.09549 A67 2.09703 0.00000 -0.00000 0.00000 0.00000 2.09703 A68 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 0.00000 -0.00000 0.00000 2.09371 A70 2.08846 0.00000 0.00000 -0.00000 0.00000 2.08846 A71 2.09532 0.00000 -0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 -0.00000 0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 0.00000 0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 0.00000 -0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84934 -0.00000 -0.00001 0.00000 -0.00001 -0.84935 D6 1.68032 0.00000 -0.00000 -0.00000 -0.00000 1.68032 D7 2.90251 0.00000 -0.00000 -0.00000 -0.00000 2.90250 D8 -0.00796 -0.00000 0.00000 -0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 -0.00000 0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 -0.00000 0.00000 -0.00000 -0.00074 D13 3.11802 0.00000 0.00000 -0.00000 0.00000 3.11802 D14 0.00550 0.00000 0.00000 -0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 -0.00000 0.00000 -0.00421 D17 3.13527 0.00000 -0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 -0.00000 0.00000 -0.00000 -3.11982 D19 0.01966 0.00000 -0.00000 0.00000 -0.00000 0.01966 D20 -0.84166 0.00000 0.00001 0.00000 0.00001 -0.84165 D21 -2.99531 0.00000 0.00001 0.00000 0.00001 -2.99530 D22 1.21493 0.00000 0.00001 0.00000 0.00001 1.21494 D23 2.27162 0.00000 0.00001 0.00000 0.00001 2.27164 D24 0.11797 0.00000 0.00001 0.00000 0.00001 0.11798 D25 -1.95497 0.00000 0.00001 0.00000 0.00001 -1.95496 D26 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 -0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17678 0.00000 0.00000 -0.00000 0.00000 1.17678 D31 -1.31006 0.00000 -0.00000 0.00000 0.00000 -1.31006 D32 -2.61582 -0.00000 -0.00000 0.00000 0.00000 -2.61582 D33 -2.99542 0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 0.00000 -0.00000 0.00000 0.00000 0.80093 D35 -0.50483 0.00000 -0.00000 0.00000 0.00000 -0.50483 D36 -0.89807 0.00000 0.00000 -0.00000 0.00000 -0.89807 D37 2.89829 0.00000 -0.00000 0.00000 -0.00000 2.89829 D38 1.59253 -0.00000 -0.00000 0.00000 0.00000 1.59253 D39 -0.03306 0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44363 0.00000 0.00000 -0.00000 0.00000 2.44363 D42 -0.10715 0.00000 0.00000 -0.00000 0.00000 -0.10715 D43 0.08073 0.00000 -0.00000 0.00000 -0.00000 0.08073 D44 2.67714 0.00000 -0.00000 0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 0.00000 -0.00000 0.00000 -2.39860 D46 0.19780 0.00000 0.00000 -0.00000 0.00000 0.19780 D47 -2.87881 -0.00000 -0.00000 0.00000 -0.00000 -2.87881 D48 0.27919 -0.00000 -0.00000 0.00000 -0.00000 0.27919 D49 -0.25761 -0.00000 -0.00000 0.00000 -0.00000 -0.25761 D50 2.90040 0.00000 -0.00000 0.00000 -0.00000 2.90039 D51 2.30480 -0.00000 -0.00000 0.00000 -0.00000 2.30479 D52 -0.82039 -0.00000 -0.00000 0.00000 -0.00000 -0.82039 D53 0.02714 -0.00000 0.00001 -0.00000 0.00000 0.02714 D54 3.06912 -0.00000 0.00000 -0.00000 0.00000 3.06913 D55 -2.54456 0.00000 0.00001 -0.00000 0.00000 -2.54455 D56 0.49743 0.00000 0.00000 -0.00000 0.00000 0.49743 D57 1.18262 0.00000 0.00001 -0.00000 0.00001 1.18263 D58 -2.05858 0.00000 0.00001 -0.00000 0.00000 -2.05858 D59 -0.23421 -0.00000 0.00000 -0.00000 0.00000 -0.23420 D60 -2.57214 0.00000 0.00000 0.00000 0.00000 -2.57214 D61 2.28111 -0.00000 0.00000 -0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 0.00000 -0.00000 -0.05683 D63 3.12940 0.00000 0.00000 -0.00000 0.00000 3.12940 D64 -0.20668 -0.00000 0.00000 -0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 -0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 0.00000 0.00000 -0.00000 0.00000 -2.84724 D68 0.46482 0.00000 0.00000 -0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 -0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 -0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 0.00000 -0.00000 2.70798 D73 2.79024 -0.00000 -0.00000 0.00000 -0.00000 2.79024 D74 -0.24872 -0.00000 -0.00000 -0.00000 -0.00000 -0.24872 D75 -0.05474 0.00000 0.00000 -0.00000 0.00000 -0.05474 D76 3.07018 0.00000 0.00000 -0.00000 0.00000 3.07018 D77 1.28107 0.00000 0.00000 -0.00000 0.00000 1.28107 D78 -1.87720 0.00000 0.00000 -0.00000 0.00000 -1.87719 D79 -2.67218 0.00000 0.00000 -0.00000 0.00000 -2.67218 D80 0.45274 0.00000 0.00000 -0.00000 0.00000 0.45274 D81 0.00751 -0.00000 -0.00000 0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 -0.00000 0.00000 -0.00000 3.13898 D83 -3.12191 0.00000 0.00000 -0.00000 0.00000 -3.12191 D84 0.00956 -0.00000 0.00000 -0.00000 -0.00000 0.00956 D85 -2.95250 0.00000 0.00000 -0.00000 -0.00000 -2.95250 D86 0.18966 0.00000 0.00000 -0.00000 -0.00000 0.18966 D87 0.19964 0.00000 0.00000 -0.00000 -0.00000 0.19964 D88 -2.94138 0.00000 0.00000 -0.00000 -0.00000 -2.94138 D89 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13206 D90 0.02180 0.00000 0.00000 -0.00000 0.00000 0.02180 D91 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 -0.00000 -0.00000 -3.12037 D93 3.13405 -0.00000 -0.00000 0.00000 -0.00000 3.13405 D94 -0.00636 -0.00000 -0.00000 0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 0.00000 0.00000 -0.01066 D101 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 D102 -3.13976 -0.00000 -0.00000 0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 -0.00000 0.00000 0.00000 3.13398 D104 -0.00438 -0.00000 -0.00000 -0.00000 -0.00000 -0.00438 D105 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.473768D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721859 5.243740 7.310640 2 9 0 -1.084181 8.017506 3.886687 3 9 0 3.938001 9.708396 4.055841 4 8 0 3.114086 5.633785 4.849447 5 1 0 3.284105 5.418556 3.910699 6 7 0 5.213037 7.482192 0.928319 7 7 0 4.354711 6.046546 2.436305 8 7 0 4.959636 7.083851 3.063264 9 7 0 2.065445 7.505610 8.473202 10 7 0 -0.534456 9.408743 15.376954 11 6 0 4.530743 6.334528 1.159203 12 6 0 5.460322 7.926952 2.149601 13 6 0 4.959981 7.156821 4.514373 14 6 0 3.561069 6.918529 5.052940 15 6 0 2.448762 8.030807 4.953235 16 6 0 1.090572 7.559654 4.614045 17 6 0 0.150193 8.435736 4.211168 18 6 0 0.392217 9.854544 4.357374 19 6 0 1.681728 10.263497 4.334165 20 6 0 2.691183 9.395237 4.469498 21 6 0 3.116231 7.540161 6.305737 22 6 0 2.335011 6.873580 7.367700 23 6 0 1.062642 5.467359 8.877217 24 6 0 1.343741 6.721193 9.345027 25 6 0 0.941891 7.282060 10.649754 26 6 0 0.408249 6.470590 11.658906 27 6 0 0.024777 7.012431 12.875025 28 6 0 0.177349 8.385452 13.100735 29 6 0 0.716005 9.205968 12.103632 30 6 0 1.093877 8.652893 10.890206 31 6 0 -0.216235 8.951389 14.359605 32 1 0 4.154015 5.693318 0.375726 33 1 0 5.983985 8.833242 2.413892 34 1 0 0.855406 6.507590 4.707241 35 1 0 -0.445329 10.491074 4.637871 36 1 0 3.761075 8.313008 6.711184 37 1 0 0.503710 4.675689 9.354140 38 1 0 0.298464 5.402887 11.505259 39 1 0 -0.386120 6.376942 13.651049 40 1 0 0.834811 10.268846 12.280661 41 1 0 1.511410 9.282094 10.113456 42 1 0 5.357498 8.124324 4.806918 43 1 0 5.603525 6.368679 4.913100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224087 0.000000 3 F 5.952995 5.301890 0.000000 4 O 2.854453 4.922853 4.232151 0.000000 5 H 3.745768 5.083015 4.341816 0.977998 0.000000 6 N 7.611374 6.978070 4.045132 4.816373 4.107792 7 N 5.597817 5.964046 4.025629 2.744591 1.927279 8 N 5.648841 6.170694 2.986165 2.949440 2.509732 9 N 2.566254 5.587334 5.279377 4.211292 5.163077 10 N 9.354337 11.587233 12.176217 11.763951 12.727058 11 C 6.849805 6.465212 4.486072 4.014457 3.156555 12 C 6.914626 6.771720 3.020720 4.248836 3.758913 13 C 4.686621 6.137317 2.786616 2.416453 2.488885 14 C 3.359289 4.913883 2.986577 1.375417 1.905608 15 C 3.722027 3.690446 2.416083 2.489808 2.934030 16 C 3.610208 2.338424 3.610615 2.803390 3.144930 17 C 4.718654 1.343088 3.998910 4.128316 4.360626 18 C 5.634646 2.403332 3.561582 5.046336 5.314181 19 C 5.836006 3.590956 2.340164 4.873540 5.120584 20 C 5.123143 4.060934 1.350458 3.804173 4.059286 21 C 2.868388 4.870639 3.230880 2.398970 3.203997 22 C 1.742294 5.011676 4.644801 2.913013 3.868945 23 C 1.714274 6.001457 7.035606 4.523168 5.440918 24 C 2.542552 6.112995 6.605230 4.952456 5.915556 25 C 3.989083 7.098234 7.638290 6.409275 7.373838 26 C 4.705119 8.063974 8.986052 7.374993 8.331389 27 C 6.080357 9.112090 10.017962 8.709443 9.670719 28 C 6.766171 9.307284 9.884473 9.180406 10.144515 29 C 6.299505 8.495369 8.683354 8.434126 9.384230 30 C 4.982969 7.361856 7.477411 7.048902 7.998222 31 C 8.196998 10.550236 11.135452 10.608517 11.572076 32 H 7.362780 6.720669 5.450757 4.593384 3.650790 33 H 7.418112 7.265916 2.765491 4.940120 4.603245 34 H 3.020884 2.591361 4.491311 2.425983 2.778319 35 H 6.274943 2.662883 4.490538 6.025567 6.337815 36 H 3.733384 5.616192 3.004873 3.326093 4.055622 37 H 2.445907 6.601680 8.074310 5.293795 6.157395 38 H 4.432404 8.172550 9.342241 7.230551 8.160370 39 H 6.777058 9.925800 11.039232 9.501154 10.452918 40 H 7.123177 8.899992 8.808607 9.049962 9.979009 41 H 4.920200 6.863594 6.539479 6.602160 7.519546 42 H 5.271077 6.507954 2.255742 3.352237 3.524677 43 H 4.699045 6.964020 3.829174 2.596426 2.699491 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175154 6.619195 6.149931 0.000000 10 N 15.668705 14.236176 13.682730 7.618607 0.000000 11 C 1.354978 1.320950 2.090666 7.806646 15.402970 12 C 1.323061 2.200113 1.340256 7.189621 14.597805 13 C 3.609666 2.432577 1.452942 4.916535 12.379646 14 C 4.478751 2.870018 2.437648 3.778856 11.382432 15 C 4.913466 3.728924 3.282256 3.579516 10.929419 16 C 5.530398 4.205550 4.195351 3.980753 11.040836 17 C 6.108906 5.151343 5.126013 4.764269 11.228992 18 C 6.373914 5.821745 5.496615 5.025657 11.067457 19 C 5.639644 5.341290 4.740254 4.988468 11.295365 20 C 4.749678 4.256164 3.530705 4.471229 11.374424 21 C 5.772052 4.328652 3.757658 2.408993 9.955203 22 C 7.079482 5.392757 5.045893 1.301639 8.877445 23 C 9.190773 7.256620 7.183429 2.307229 7.767355 24 C 9.294705 7.566475 7.257187 1.377042 6.865470 25 C 10.620218 8.979676 8.586989 2.459619 5.389693 26 C 11.800628 10.040455 9.745576 3.737147 4.831699 27 C 13.033131 11.342317 10.983104 4.876843 3.509230 28 C 13.203854 11.689778 11.194430 5.074750 2.595180 29 C 12.168907 10.801821 10.209800 4.229920 3.509901 30 C 10.843303 9.428390 8.869442 2.846420 4.832565 31 C 14.561421 13.095677 12.565216 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556614 16.150014 33 H 2.150959 3.228113 2.128696 7.337085 14.521097 34 H 5.849705 4.197005 4.458637 4.079547 11.144109 35 H 7.404813 6.902254 6.580441 5.470535 10.793854 36 H 6.019965 4.874818 4.031711 2.575220 9.733847 37 H 10.052297 8.035291 8.076487 3.350153 7.730063 38 H 11.846864 9.955569 9.788740 4.091092 5.632997 39 H 13.944174 12.180112 11.881835 5.839021 3.491786 40 H 12.482386 11.275143 10.588615 4.862784 3.493093 41 H 10.065209 8.802942 8.150321 2.480581 5.648541 42 H 3.934048 3.307953 2.069108 4.966091 12.169244 43 H 4.155824 2.792458 2.085175 5.146354 12.506360 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481032 2.536846 0.000000 14 C 4.054937 3.612956 1.517824 0.000000 15 C 4.648300 4.115901 2.694934 1.576176 0.000000 16 C 5.027091 5.030219 3.891598 2.589793 1.477063 17 C 5.737489 5.718949 4.986142 3.826823 2.449091 18 C 6.304460 5.854533 5.307242 4.375571 2.812551 19 C 5.799488 4.950710 4.520049 3.903507 2.440593 20 C 4.869289 3.899476 3.187469 2.689087 1.467801 21 C 5.471857 4.787258 2.599105 1.467586 1.586036 22 C 6.607364 6.172983 3.887437 2.619800 2.679880 23 C 8.505730 8.405355 6.089165 4.793029 4.887763 24 C 8.792850 8.377007 6.049974 4.835028 4.714234 25 C 10.190596 9.648041 7.335096 6.190039 5.939833 26 C 11.280835 10.866062 8.499030 7.333465 7.180807 27 C 12.570751 12.058864 9.709664 8.584824 8.346709 28 C 12.874724 12.167471 9.904984 8.852595 8.465628 29 C 11.940600 11.100772 8.933486 7.939712 7.450612 30 C 10.577301 9.797500 7.605014 6.570292 6.121301 31 C 14.269982 13.503961 11.266866 10.247661 9.819851 32 H 1.080236 3.137226 4.463163 4.871248 5.415286 33 H 3.151148 1.079554 2.875934 4.062170 4.426056 34 H 5.111422 5.455397 4.160076 2.758441 2.217992 35 H 7.357941 6.902385 6.352154 5.383919 3.811578 36 H 5.944012 4.883085 2.756832 2.175856 2.211829 37 H 9.280396 9.329742 7.031196 5.733943 5.865834 38 H 11.216997 10.979253 8.583618 7.387434 7.379618 39 H 13.424737 12.994873 10.614511 9.476344 9.296440 40 H 12.362265 11.380606 9.328287 8.420039 7.829740 41 H 9.898645 8.991846 6.910800 5.949484 5.391867 42 H 4.146411 2.666620 1.086123 2.177527 2.913915 43 H 3.904327 3.175791 1.092841 2.119792 3.566064 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781828 2.387768 1.353004 0.000000 20 C 2.439716 2.728370 2.347079 1.338353 0.000000 21 C 2.639223 3.739873 4.070963 3.655332 2.644569 22 C 3.098701 4.144569 4.660757 4.595721 3.858133 23 C 4.749012 5.604983 6.334496 6.635173 6.124406 24 C 4.811373 5.542628 5.966571 6.145803 5.721617 25 C 6.043919 6.588865 6.820107 7.023033 6.761738 26 C 7.161123 7.706957 8.047594 8.346240 8.090298 27 C 8.347405 8.780885 8.986823 9.287691 9.134570 28 C 8.575537 8.889751 8.868527 9.090818 9.046396 29 C 7.677536 7.950118 7.780103 7.900355 7.887785 30 C 6.370666 6.748870 6.679385 6.776525 6.657924 31 C 9.930791 10.168133 10.061338 10.287533 10.318154 32 H 5.552588 6.185633 6.878985 6.532072 5.709907 33 H 5.514363 6.117299 6.007333 4.923666 3.922232 34 H 1.082048 2.112146 3.396918 3.863785 3.430030 35 H 3.309499 2.182003 1.088730 2.160649 3.326698 36 H 3.478092 4.393587 4.389300 3.711914 2.709436 37 H 5.579441 6.380681 7.197266 7.603386 7.135748 38 H 7.264152 7.900881 8.421300 8.772887 8.435988 39 H 9.232923 9.676653 9.953488 10.304642 10.143016 40 H 8.135240 8.303355 7.946446 7.991502 8.076111 41 H 5.778185 6.116064 5.891754 5.864501 5.767055 42 H 4.308447 5.250516 5.277287 4.279116 2.972929 43 H 4.677030 5.874033 6.294269 5.557451 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093731 4.721150 3.028612 2.508382 1.400587 27 C 7.279500 5.973867 4.409862 3.779599 2.421906 28 C 7.451412 6.309434 5.209330 4.270313 2.794514 29 C 6.492424 5.521799 4.950465 3.765376 2.422025 30 C 5.132781 4.136958 3.768385 2.486257 1.400036 31 C 8.829591 7.727411 6.620466 5.705549 4.229764 32 H 6.297051 7.320484 9.048922 9.455291 10.881061 33 H 5.004252 6.457206 8.793370 8.604258 9.780507 34 H 2.955118 3.066141 4.302758 4.668314 5.993392 35 H 4.916744 5.316815 6.744163 6.290477 6.954487 36 H 1.085129 2.129935 4.480062 3.913376 4.952068 37 H 4.931858 3.482863 1.080094 2.211294 2.943432 38 H 6.288304 4.840439 2.737650 2.738089 2.162679 39 H 8.220289 6.865252 5.071068 4.653252 3.404501 40 H 6.953438 6.157566 5.889789 4.632796 3.404733 41 H 4.484250 3.744120 4.035081 2.678957 2.147580 42 H 2.758801 4.154202 6.486338 6.218799 7.371955 43 H 3.081955 4.118637 6.094770 6.157273 7.448107 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914069 13.229631 13.601004 12.716225 11.343624 33 H 11.051753 12.176322 12.170709 11.035470 9.787420 34 H 6.966129 8.225418 8.627681 7.874470 6.548912 35 H 8.135590 8.953919 8.743080 7.664058 6.696249 36 H 6.254270 7.324231 7.326302 6.256861 4.969274 37 H 2.922794 4.252808 5.282597 5.303603 4.304178 38 H 1.084274 2.131150 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612760 9.734915 9.782103 8.715241 7.447432 43 H 8.515114 9.743157 10.027369 9.145590 7.828177 31 32 33 34 35 31 C 0.000000 32 H 15.008763 0.000000 33 H 13.459448 4.166778 0.000000 34 H 10.014424 5.505077 6.080332 0.000000 35 H 9.845569 7.895460 7.002184 4.191046 0.000000 36 H 8.644354 6.866965 4.866076 3.964623 5.170728 37 H 6.622281 9.745369 9.771679 5.007317 7.547355 38 H 4.583020 11.782025 11.258128 6.909674 8.579271 39 H 2.675573 14.046863 13.148588 9.030513 9.907925 40 H 2.676266 13.178772 11.221768 8.456013 7.752444 41 H 4.596075 10.709157 8.915643 6.111904 5.939065 42 H 11.090733 5.195539 2.573252 4.784621 6.269201 43 H 11.391947 4.810920 3.530562 4.754610 7.325198 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591026 2.279968 0.000000 39 H 8.313201 4.706324 2.453947 0.000000 40 H 6.588428 6.321199 4.956458 4.302970 0.000000 41 H 4.192323 4.776085 4.296114 4.955309 2.475529 42 H 2.492067 7.491967 8.824274 10.689300 8.995026 43 H 3.226166 6.971167 8.516630 10.593756 9.603796 41 42 43 41 H 0.000000 42 H 6.655236 0.000000 43 H 7.230290 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257195 0.0643491 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7262562673 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6921125751 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3057. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3327 1225. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 927. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3243 239. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001297 -0.000000273 -0.000000134 2 9 -0.000000236 -0.000001760 -0.000000044 3 9 -0.000001188 0.000001178 0.000000167 4 8 0.000001172 0.000000712 -0.000000081 5 1 0.000001298 0.000000769 -0.000000067 6 7 0.000000016 0.000002146 0.000000005 7 7 0.000001213 0.000001361 -0.000000087 8 7 0.000000317 0.000001847 -0.000000001 9 7 0.000000077 -0.000000152 0.000000003 10 7 -0.000001103 -0.000001961 0.000000021 11 6 0.000000761 0.000001496 0.000000023 12 6 -0.000000251 0.000002147 0.000000121 13 6 0.000000258 0.000001744 -0.000000013 14 6 0.000000323 0.000000734 -0.000000018 15 6 -0.000000254 0.000000384 0.000000021 16 6 0.000000047 -0.000000498 0.000000039 17 6 -0.000000411 -0.000001045 0.000000020 18 6 -0.000001294 -0.000000954 0.000000041 19 6 -0.000001499 -0.000000080 0.000000061 20 6 -0.000001026 0.000000298 0.000000164 21 6 0.000000101 0.000000576 -0.000000048 22 6 0.000000403 0.000000089 -0.000000004 23 6 0.000001219 -0.000000710 -0.000000132 24 6 0.000000449 -0.000000562 -0.000000037 25 6 0.000000127 -0.000000856 -0.000000023 26 6 0.000000596 -0.000001224 -0.000000124 27 6 0.000000251 -0.000001548 -0.000000046 28 6 -0.000000497 -0.000001468 -0.000000053 29 6 -0.000000938 -0.000001012 0.000000017 30 6 -0.000000651 -0.000000852 0.000000010 31 6 -0.000000935 -0.000001615 0.000000221 32 1 0.000001197 0.000001411 -0.000000081 33 1 -0.000000721 0.000002443 0.000000107 34 1 0.000000651 -0.000000639 -0.000000067 35 1 -0.000001650 -0.000001391 0.000000074 36 1 -0.000000418 0.000000915 0.000000057 37 1 0.000001640 -0.000001064 -0.000000150 38 1 0.000001191 -0.000001274 -0.000000122 39 1 0.000000611 -0.000001771 -0.000000074 40 1 -0.000001582 -0.000001004 0.000000123 41 1 -0.000001001 -0.000000520 0.000000070 42 1 -0.000000306 0.000001918 0.000000054 43 1 0.000000748 0.000002065 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002443 RMS 0.000000901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000420 RMS 0.000000086 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 99 DE= 4.00D-11 DEPred=-1.47D-11 R=-2.72D+00 Trust test=-2.72D+00 RLast= 3.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00145 0.00152 0.00385 0.01042 0.01083 Eigenvalues --- 0.01235 0.01414 0.01527 0.01601 0.01805 Eigenvalues --- 0.01891 0.01898 0.02009 0.02050 0.02098 Eigenvalues --- 0.02101 0.02151 0.02159 0.02179 0.02191 Eigenvalues --- 0.02207 0.02213 0.02230 0.02279 0.02388 Eigenvalues --- 0.02477 0.02521 0.02563 0.02612 0.02794 Eigenvalues --- 0.02864 0.03348 0.05031 0.05358 0.05492 Eigenvalues --- 0.05707 0.06164 0.06537 0.07098 0.07313 Eigenvalues --- 0.08059 0.08385 0.09071 0.10239 0.12300 Eigenvalues --- 0.13027 0.15028 0.15795 0.15923 0.15966 Eigenvalues --- 0.16001 0.16005 0.16009 0.16027 0.16135 Eigenvalues --- 0.16667 0.17766 0.18632 0.20026 0.21008 Eigenvalues --- 0.22030 0.22535 0.22835 0.22982 0.23891 Eigenvalues --- 0.23900 0.24398 0.24604 0.24910 0.24996 Eigenvalues --- 0.25050 0.25563 0.25805 0.26021 0.27797 Eigenvalues --- 0.29190 0.30198 0.30491 0.30934 0.32349 Eigenvalues --- 0.32827 0.33300 0.34388 0.34883 0.35020 Eigenvalues --- 0.35151 0.35168 0.35297 0.35389 0.35414 Eigenvalues --- 0.35442 0.35481 0.35600 0.35690 0.35794 Eigenvalues --- 0.35987 0.36060 0.36513 0.40489 0.41812 Eigenvalues --- 0.42429 0.42560 0.43876 0.45827 0.46636 Eigenvalues --- 0.46745 0.47937 0.48577 0.48933 0.50317 Eigenvalues --- 0.50690 0.51099 0.52123 0.52641 0.53451 Eigenvalues --- 0.55380 0.56754 0.57447 0.58302 0.62429 Eigenvalues --- 0.64607 0.67261 1.28435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.67854207D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39107 0.60893 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 -0.00000 0.00000 0.00000 3.29246 R2 3.23951 0.00000 -0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 0.00000 0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 0.00000 2.56054 R8 2.50022 0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 0.00000 0.00000 2.05248 R20 2.06517 0.00000 -0.00000 0.00000 0.00000 2.06517 R21 2.97854 -0.00000 0.00000 -0.00000 -0.00000 2.97854 R22 2.77334 -0.00000 -0.00000 0.00000 0.00000 2.77334 R23 2.79124 -0.00000 -0.00000 0.00000 0.00000 2.79125 R24 2.77374 -0.00000 -0.00000 0.00000 0.00000 2.77374 R25 2.99717 0.00000 0.00000 -0.00000 0.00000 2.99717 R26 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 -0.00000 0.00000 0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 0.00000 0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 0.00000 0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 0.00000 0.00000 -0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 -0.00000 0.00000 2.04856 R47 2.04716 0.00000 -0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 -0.00000 0.00000 1.86615 A3 1.79420 0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 0.00000 -0.00000 2.09533 A7 2.27728 0.00000 0.00000 -0.00000 0.00000 2.27728 A8 1.94944 0.00000 -0.00000 0.00000 0.00000 1.94944 A9 2.00039 -0.00000 0.00000 -0.00000 0.00000 2.00039 A10 2.15890 0.00000 -0.00000 0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 -0.00000 0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92440 -0.00000 -0.00000 0.00000 0.00000 1.92440 A16 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 -0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 0.00000 0.00000 2.11435 A25 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 0.00000 -0.00000 0.00000 0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 0.00000 -0.00000 -0.00000 1.95271 A29 2.07615 0.00000 0.00000 0.00000 0.00000 2.07615 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09809 0.00000 -0.00000 0.00000 0.00000 2.09809 A32 2.08312 0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 -0.00000 0.00000 0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 0.00000 0.00000 2.16626 A40 2.11886 -0.00000 -0.00000 0.00000 0.00000 2.11886 A41 2.05895 -0.00000 -0.00000 0.00000 0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 0.00000 0.00000 2.11175 A43 2.10810 0.00000 0.00000 -0.00000 -0.00000 2.10809 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 0.00000 0.00000 0.00000 0.00000 2.12945 A47 1.92664 -0.00000 -0.00000 0.00000 -0.00000 1.92664 A48 1.94661 -0.00000 0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 0.00000 0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 -0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 -0.00000 0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 -0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 -0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07706 0.00000 0.00000 -0.00000 -0.00000 2.07706 A61 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 0.00000 0.00000 2.08860 A65 2.09908 0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 0.00000 -0.00000 2.09549 A67 2.09703 -0.00000 -0.00000 -0.00000 -0.00000 2.09703 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 0.00000 -0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 -0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84935 0.00000 0.00000 -0.00000 0.00000 -0.84934 D6 1.68032 -0.00000 0.00000 -0.00000 0.00000 1.68032 D7 2.90250 0.00000 0.00000 0.00000 0.00000 2.90251 D8 -0.00796 0.00000 -0.00000 0.00000 0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 -0.00000 0.00000 -0.00074 D13 3.11802 0.00000 -0.00000 0.00000 -0.00000 3.11802 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 0.00000 -0.00000 -3.13690 D16 -0.00421 0.00000 -0.00000 0.00000 0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 0.00000 0.00000 3.13527 D18 -3.11982 0.00000 0.00000 -0.00000 0.00000 -3.11982 D19 0.01966 -0.00000 0.00000 -0.00000 0.00000 0.01966 D20 -0.84165 -0.00000 -0.00001 0.00000 -0.00001 -0.84165 D21 -2.99530 -0.00000 -0.00001 0.00000 -0.00001 -2.99531 D22 1.21494 -0.00000 -0.00001 0.00000 -0.00001 1.21494 D23 2.27164 -0.00000 -0.00001 0.00000 -0.00001 2.27163 D24 0.11798 -0.00000 -0.00001 0.00000 -0.00001 0.11798 D25 -1.95496 -0.00000 -0.00001 0.00000 -0.00001 -1.95496 D26 -0.00365 -0.00000 0.00000 -0.00000 0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 -0.00000 -0.00000 -0.00000 1.17678 D31 -1.31006 -0.00000 -0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61582 0.00000 -0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 -0.00000 -0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 -0.00000 -0.00000 -0.00000 0.80093 D35 -0.50483 -0.00000 -0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89807 -0.00000 -0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 -0.00000 -0.00000 2.89828 D38 1.59253 0.00000 -0.00000 -0.00000 -0.00000 1.59252 D39 -0.03306 -0.00000 -0.00000 -0.00000 -0.00000 -0.03306 D40 -2.58384 -0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44363 0.00000 -0.00000 0.00000 -0.00000 2.44363 D42 -0.10715 0.00000 -0.00000 0.00000 -0.00000 -0.10715 D43 0.08073 -0.00000 0.00000 0.00000 0.00000 0.08073 D44 2.67714 -0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 -0.00000 -0.00000 0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 -0.00000 0.00000 0.00000 0.19781 D47 -2.87881 0.00000 0.00000 -0.00000 -0.00000 -2.87881 D48 0.27919 0.00000 0.00000 -0.00001 -0.00000 0.27919 D49 -0.25761 0.00000 0.00000 -0.00000 -0.00000 -0.25761 D50 2.90039 -0.00000 0.00000 -0.00000 -0.00000 2.90039 D51 2.30479 0.00000 0.00000 -0.00001 -0.00000 2.30479 D52 -0.82039 0.00000 0.00000 -0.00001 -0.00000 -0.82039 D53 0.02714 -0.00000 -0.00000 0.00001 0.00000 0.02715 D54 3.06913 -0.00000 -0.00000 0.00001 0.00000 3.06913 D55 -2.54455 -0.00000 -0.00000 0.00001 0.00000 -2.54455 D56 0.49743 -0.00000 -0.00000 0.00000 0.00000 0.49743 D57 1.18263 -0.00000 -0.00000 0.00001 0.00000 1.18263 D58 -2.05858 -0.00000 -0.00000 0.00001 0.00000 -2.05857 D59 -0.23420 -0.00000 -0.00000 0.00000 0.00000 -0.23420 D60 -2.57214 -0.00000 -0.00000 0.00000 0.00000 -2.57214 D61 2.28111 -0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 -0.00000 0.00000 -0.00000 -0.00000 -0.05683 D63 3.12940 -0.00000 -0.00000 0.00000 0.00000 3.12940 D64 -0.20668 -0.00000 -0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84724 0.00000 -0.00000 0.00000 0.00000 -2.84724 D68 0.46482 0.00000 -0.00000 0.00000 0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 0.00000 0.00000 0.48525 D70 -2.48588 -0.00000 -0.00000 0.00000 0.00000 -2.48587 D71 -0.25182 0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 0.00000 0.00000 -0.00000 -0.00000 2.70798 D73 2.79024 -0.00000 0.00000 -0.00000 -0.00000 2.79023 D74 -0.24872 0.00000 0.00000 -0.00000 -0.00000 -0.24872 D75 -0.05474 -0.00000 -0.00000 -0.00001 -0.00001 -0.05475 D76 3.07018 -0.00000 -0.00000 -0.00001 -0.00001 3.07018 D77 1.28107 -0.00000 -0.00000 -0.00001 -0.00001 1.28106 D78 -1.87719 -0.00000 -0.00000 -0.00001 -0.00001 -1.87720 D79 -2.67218 -0.00000 -0.00000 -0.00001 -0.00001 -2.67219 D80 0.45274 -0.00000 -0.00000 -0.00001 -0.00001 0.45274 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 0.00000 0.00000 -0.00000 0.00000 0.00956 D85 -2.95250 -0.00000 0.00000 -0.00001 -0.00000 -2.95251 D86 0.18966 -0.00000 0.00000 -0.00001 -0.00000 0.18966 D87 0.19964 -0.00000 0.00000 -0.00001 -0.00001 0.19963 D88 -2.94138 -0.00000 0.00000 -0.00001 -0.00001 -2.94139 D89 -3.13206 -0.00000 -0.00000 -0.00000 -0.00000 -3.13207 D90 0.02180 -0.00000 -0.00000 -0.00000 -0.00000 0.02180 D91 0.00896 -0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 0.00000 -0.00000 -0.00000 -3.12037 D93 3.13405 0.00000 0.00000 0.00000 0.00000 3.13405 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 -0.00000 0.00000 0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 0.00000 0.00000 -0.01066 D101 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 -0.00000 0.00000 0.00000 3.13398 D104 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D105 0.00335 -0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.628804D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721843 5.243747 7.310634 2 9 0 -1.084184 8.017499 3.886672 3 9 0 3.937994 9.708400 4.055836 4 8 0 3.114086 5.633787 4.849448 5 1 0 3.284112 5.418556 3.910701 6 7 0 5.213045 7.482188 0.928324 7 7 0 4.354727 6.046540 2.436311 8 7 0 4.959640 7.083852 3.063269 9 7 0 2.065440 7.505612 8.473201 10 7 0 -0.534433 9.408737 15.376965 11 6 0 4.530760 6.334518 1.159209 12 6 0 5.460322 7.926954 2.149605 13 6 0 4.959979 7.156827 4.514378 14 6 0 3.561066 6.918533 5.052940 15 6 0 2.448757 8.030807 4.953230 16 6 0 1.090569 7.559651 4.614034 17 6 0 0.150189 8.435732 4.211157 18 6 0 0.392209 9.854540 4.357366 19 6 0 1.681719 10.263495 4.334159 20 6 0 2.691176 9.395238 4.469493 21 6 0 3.116222 7.540165 6.305735 22 6 0 2.335002 6.873584 7.367697 23 6 0 1.062629 5.467365 8.877212 24 6 0 1.343734 6.721195 9.345025 25 6 0 0.941890 7.282061 10.649755 26 6 0 0.408241 6.470591 11.658903 27 6 0 0.024775 7.012431 12.875026 28 6 0 0.177359 8.385450 13.100741 29 6 0 0.716021 9.205965 12.103640 30 6 0 1.093887 8.652892 10.890212 31 6 0 -0.216218 8.951384 14.359614 32 1 0 4.154040 5.693303 0.375733 33 1 0 5.983977 8.833250 2.413894 34 1 0 0.855405 6.507586 4.707227 35 1 0 -0.445339 10.491068 4.637864 36 1 0 3.761063 8.313015 6.711183 37 1 0 0.503695 4.675694 9.354134 38 1 0 0.298447 5.402890 11.505252 39 1 0 -0.386127 6.376942 13.651047 40 1 0 0.834837 10.268841 12.280674 41 1 0 1.511424 9.282092 10.113464 42 1 0 5.357492 8.124332 4.806921 43 1 0 5.603525 6.368688 4.913110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224079 0.000000 3 F 5.952996 5.301889 0.000000 4 O 2.854453 4.922854 4.232152 0.000000 5 H 3.745768 5.083020 4.341818 0.977998 0.000000 6 N 7.611372 6.978071 4.045134 4.816371 4.107790 7 N 5.597818 5.964057 4.025636 2.744592 1.927280 8 N 5.648842 6.170697 2.986168 2.949440 2.509731 9 N 2.566254 5.587344 5.279380 4.211291 5.163078 10 N 9.354338 11.587261 12.176221 11.763951 12.727059 11 C 6.849805 6.465220 4.486078 4.014456 3.156554 12 C 6.914625 6.771717 3.020720 4.248834 3.758911 13 C 4.686624 6.137318 2.786617 2.416453 2.488884 14 C 3.359290 4.913884 2.986578 1.375417 1.905609 15 C 3.722024 3.690446 2.416083 2.489807 2.934032 16 C 3.610203 2.338424 3.610614 2.803390 3.144932 17 C 4.718646 1.343088 3.998909 4.128317 4.360630 18 C 5.634637 2.403333 3.561582 5.046337 5.314185 19 C 5.835999 3.590956 2.340164 4.873540 5.120587 20 C 5.123140 4.060934 1.350458 3.804173 4.059289 21 C 2.868388 4.870639 3.230882 2.398969 3.203998 22 C 1.742294 5.011677 4.644802 2.913013 3.868945 23 C 1.714274 6.001457 7.035607 4.523168 5.440919 24 C 2.542552 6.113004 6.605233 4.952456 5.915557 25 C 3.989083 7.098249 7.638294 6.409275 7.373839 26 C 4.705119 8.063984 8.986055 7.374993 8.331389 27 C 6.080357 9.112105 10.017966 8.709443 9.670720 28 C 6.766171 9.307307 9.884477 9.180406 10.144516 29 C 6.299505 8.495397 8.683358 8.434125 9.384232 30 C 4.982969 7.361881 7.477415 7.048902 7.998224 31 C 8.196998 10.550262 11.135456 10.608517 11.572077 32 H 7.362780 6.720682 5.450764 4.593384 3.650789 33 H 7.418111 7.265908 2.765485 4.940117 4.603242 34 H 3.020882 2.591361 4.491310 2.425983 2.778319 35 H 6.274930 2.662884 4.490538 6.025566 6.337818 36 H 3.733385 5.616192 3.004875 3.326093 4.055623 37 H 2.445907 6.601679 8.074311 5.293796 6.157395 38 H 4.432405 8.172553 9.342244 7.230551 8.160370 39 H 6.777058 9.925812 11.039235 9.501153 10.452918 40 H 7.123177 8.900025 8.808612 9.049962 9.979011 41 H 4.920200 6.863623 6.539483 6.602160 7.519548 42 H 5.271081 6.507953 2.255743 3.352237 3.524676 43 H 4.699049 6.964022 3.829176 2.596427 2.699491 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175154 6.619197 6.149930 0.000000 10 N 15.668706 14.236178 13.682728 7.618607 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402974 12 C 1.323061 2.200113 1.340256 7.189619 14.597802 13 C 3.609666 2.432577 1.452942 4.916533 12.379639 14 C 4.478750 2.870020 2.437648 3.778856 11.382431 15 C 4.913465 3.728930 3.282257 3.579520 10.929427 16 C 5.530396 4.205558 4.195351 3.980762 11.040852 17 C 6.108908 5.151354 5.126017 4.764277 11.229012 18 C 6.373919 5.821758 5.496620 5.025660 11.067473 19 C 5.639650 5.341302 4.740259 4.988469 11.295375 20 C 4.749681 4.256173 3.530708 4.471232 11.374431 21 C 5.772052 4.328655 3.757659 2.408993 9.955202 22 C 7.079482 5.392760 5.045893 1.301639 8.877445 23 C 9.190772 7.256621 7.183429 2.307229 7.767356 24 C 9.294705 7.566477 7.257187 1.377042 6.865471 25 C 10.620219 8.979679 8.586988 2.459619 5.389693 26 C 11.800627 10.040457 9.745576 3.737147 4.831699 27 C 13.033131 11.342318 10.983103 4.876843 3.509230 28 C 13.203854 11.689780 11.194428 5.074750 2.595180 29 C 12.168909 10.801824 10.209798 4.229919 3.509901 30 C 10.843303 9.428393 8.869440 2.846420 4.832565 31 C 14.561421 13.095679 12.565213 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556618 16.150021 33 H 2.150959 3.228113 2.128696 7.337081 14.521090 34 H 5.849700 4.197008 4.458635 4.079559 11.144130 35 H 7.404820 6.902267 6.580446 5.470536 10.793872 36 H 6.019966 4.874821 4.031712 2.575218 9.733842 37 H 10.052296 8.035293 8.076487 3.350153 7.730064 38 H 11.846864 9.955570 9.788740 4.091092 5.632997 39 H 13.944174 12.180113 11.881834 5.839021 3.491786 40 H 12.482388 11.275147 10.588612 4.862783 3.493093 41 H 10.065210 8.802945 8.150319 2.480580 5.648541 42 H 3.934048 3.307953 2.069108 4.966089 12.169236 43 H 4.155824 2.792455 2.085175 5.146348 12.506346 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536846 0.000000 14 C 4.054938 3.612954 1.517824 0.000000 15 C 4.648304 4.115898 2.694934 1.576176 0.000000 16 C 5.027096 5.030215 3.891598 2.589793 1.477063 17 C 5.737498 5.718947 4.986143 3.826823 2.449091 18 C 6.304472 5.854534 5.307243 4.375571 2.812551 19 C 5.799500 4.950711 4.520050 3.903506 2.440592 20 C 4.869297 3.899475 3.187470 2.689087 1.467801 21 C 5.471859 4.787257 2.599105 1.467586 1.586036 22 C 6.607365 6.172981 3.887436 2.619801 2.679881 23 C 8.505731 8.405354 6.089166 4.793030 4.887763 24 C 8.792852 8.377006 6.049972 4.835029 4.714237 25 C 10.190598 9.648039 7.335092 6.190038 5.939838 26 C 11.280836 10.866060 8.499028 7.333465 7.180810 27 C 12.570753 12.058862 9.709661 8.584823 8.346714 28 C 12.874728 12.167469 9.904978 8.852594 8.465634 29 C 11.940604 11.100769 8.933479 7.939711 7.450620 30 C 10.577305 9.797497 7.605007 6.570291 6.121309 31 C 14.269985 13.503958 11.266859 10.247660 9.819858 32 H 1.080236 3.137226 4.463163 4.871249 5.415292 33 H 3.151148 1.079554 2.875934 4.062167 4.426050 34 H 5.111421 5.455391 4.160076 2.758441 2.217992 35 H 7.357955 6.902386 6.352154 5.383918 3.811578 36 H 5.944014 4.883085 2.756832 2.175856 2.211829 37 H 9.280396 9.329741 7.031196 5.733944 5.865834 38 H 11.216997 10.979253 8.583618 7.387435 7.379619 39 H 13.424739 12.994871 10.614509 9.476344 9.296444 40 H 12.362270 11.380602 9.328278 8.420037 7.829749 41 H 9.898650 8.991843 6.910792 5.949483 5.391876 42 H 4.146411 2.666620 1.086123 2.177527 2.913914 43 H 3.904326 3.175793 1.092841 2.119792 3.566064 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781827 2.387767 1.353004 0.000000 20 C 2.439716 2.728370 2.347079 1.338353 0.000000 21 C 2.639224 3.739873 4.070960 3.655330 2.644569 22 C 3.098703 4.144570 4.660755 4.595718 3.858133 23 C 4.749013 5.604982 6.334491 6.635169 6.124405 24 C 4.811380 5.542634 5.966573 6.145803 5.721619 25 C 6.043929 6.588876 6.820114 7.023037 6.761742 26 C 7.161131 7.706964 8.047597 8.346241 8.090301 27 C 8.347415 8.780896 8.986830 9.287695 9.134574 28 C 8.575552 8.889768 8.868540 9.090826 9.046402 29 C 7.677554 7.950140 7.780120 7.900366 7.887792 30 C 6.370682 6.748889 6.679400 6.776534 6.657931 31 C 9.930807 10.168153 10.061353 10.287543 10.318160 32 H 5.552595 6.185646 6.879002 6.532087 5.709918 33 H 5.514355 6.117291 6.007328 4.923661 3.922226 34 H 1.082048 2.112146 3.396918 3.863784 3.430030 35 H 3.309498 2.182003 1.088730 2.160649 3.326697 36 H 3.478093 4.393586 4.389297 3.711911 2.709435 37 H 5.579442 6.380679 7.197261 7.603381 7.135747 38 H 7.264156 7.900882 8.421298 8.772884 8.435989 39 H 9.232932 9.676662 9.953492 10.304644 10.143019 40 H 8.135261 8.303381 7.946469 7.991516 8.076121 41 H 5.778205 6.116087 5.891774 5.864513 5.767064 42 H 4.308446 5.250515 5.277287 4.279115 2.972928 43 H 4.677030 5.874034 6.294269 5.557451 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093731 4.721150 3.028613 2.508382 1.400587 27 C 7.279500 5.973867 4.409862 3.779599 2.421906 28 C 7.451411 6.309434 5.209330 4.270313 2.794514 29 C 6.492423 5.521799 4.950466 3.765376 2.422025 30 C 5.132779 4.136957 3.768386 2.486257 1.400036 31 C 8.829590 7.727411 6.620466 5.705549 4.229764 32 H 6.297054 7.320486 9.048923 9.455294 10.881065 33 H 5.004250 6.457203 8.793368 8.604255 9.780503 34 H 2.955121 3.066147 4.302764 4.668326 5.993407 35 H 4.916740 5.316810 6.744155 6.290476 6.954492 36 H 1.085129 2.129935 4.480062 3.913374 4.952065 37 H 4.931858 3.482863 1.080094 2.211294 2.943433 38 H 6.288305 4.840440 2.737650 2.738090 2.162679 39 H 8.220289 6.865252 5.071068 4.653252 3.404501 40 H 6.953437 6.157565 5.889789 4.632796 3.404733 41 H 4.484248 3.744119 4.035081 2.678957 2.147580 42 H 2.758802 4.154202 6.486339 6.218797 7.371952 43 H 3.081954 4.118636 6.094770 6.157269 7.448100 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914072 13.229635 13.601010 12.716233 11.343631 33 H 11.051750 12.176319 12.170704 11.035463 9.787414 34 H 6.966141 8.225433 8.627699 7.874491 6.548932 35 H 8.135590 8.953923 8.743093 7.664076 6.696264 36 H 6.254268 7.324228 7.326297 6.256855 4.969268 37 H 2.922795 4.252808 5.282598 5.303604 4.304179 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612758 9.734911 9.782096 8.715233 7.447424 43 H 8.515109 9.743149 10.027358 9.145576 7.828165 31 32 33 34 35 31 C 0.000000 32 H 15.008770 0.000000 33 H 13.459442 4.166777 0.000000 34 H 10.014444 5.505078 6.080323 0.000000 35 H 9.845585 7.895479 7.002178 4.191046 0.000000 36 H 8.644349 6.866968 4.866075 3.964626 5.170723 37 H 6.622283 9.745370 9.771678 5.007322 7.547346 38 H 4.583020 11.782026 11.258127 6.909682 8.579265 39 H 2.675573 14.046866 13.148585 9.030525 9.907927 40 H 2.676266 13.178781 11.221761 8.456036 7.752469 41 H 4.596075 10.709166 8.915636 6.111926 5.939086 42 H 11.090726 5.195539 2.573252 4.784620 6.269199 43 H 11.391934 4.810919 3.530565 4.754610 7.325198 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591027 2.279967 0.000000 39 H 8.313199 4.706324 2.453947 0.000000 40 H 6.588420 6.321200 4.956457 4.302970 0.000000 41 H 4.192315 4.776086 4.296114 4.955309 2.475529 42 H 2.492067 7.491968 8.824275 10.689298 8.995016 43 H 3.226165 6.971168 8.516628 10.593750 9.603779 41 42 43 41 H 0.000000 42 H 6.655227 0.000000 43 H 7.230276 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257190 0.0643491 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7258518047 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6917081229 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000008 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2150. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1217 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2150. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2248 2157. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001373 -0.000000274 -0.000000092 2 9 -0.000000256 -0.000001740 -0.000000033 3 9 -0.000001239 0.000001165 0.000000157 4 8 0.000001178 0.000000724 -0.000000141 5 1 0.000001294 0.000000787 -0.000000021 6 7 0.000000107 0.000002042 -0.000000055 7 7 0.000001008 0.000001549 -0.000000072 8 7 0.000000314 0.000001739 0.000000056 9 7 0.000000033 -0.000000114 -0.000000055 10 7 -0.000001172 -0.000001919 0.000000064 11 6 0.000000699 0.000001571 0.000000007 12 6 -0.000000147 0.000002089 0.000000126 13 6 0.000000363 0.000001784 -0.000000059 14 6 0.000000317 0.000000562 -0.000000014 15 6 -0.000000302 0.000000535 -0.000000055 16 6 0.000000079 -0.000000482 0.000000037 17 6 -0.000000385 -0.000001113 0.000000092 18 6 -0.000001391 -0.000001057 0.000000098 19 6 -0.000001378 0.000000117 0.000000048 20 6 -0.000000966 0.000000108 0.000000117 21 6 0.000000089 0.000000617 -0.000000070 22 6 0.000000381 0.000000071 0.000000037 23 6 0.000001215 -0.000000747 -0.000000120 24 6 0.000000471 -0.000000585 -0.000000056 25 6 0.000000140 -0.000000872 -0.000000013 26 6 0.000000609 -0.000001258 -0.000000066 27 6 0.000000265 -0.000001488 -0.000000027 28 6 -0.000000543 -0.000001421 0.000000019 29 6 -0.000000996 -0.000001044 0.000000057 30 6 -0.000000664 -0.000000779 0.000000038 31 6 -0.000000824 -0.000001726 0.000000005 32 1 0.000001147 0.000001445 -0.000000073 33 1 -0.000000652 0.000002433 0.000000120 34 1 0.000000651 -0.000000607 -0.000000040 35 1 -0.000001677 -0.000001376 0.000000049 36 1 -0.000000411 0.000000909 0.000000069 37 1 0.000001639 -0.000001060 -0.000000145 38 1 0.000001219 -0.000001278 -0.000000117 39 1 0.000000630 -0.000001776 -0.000000091 40 1 -0.000001612 -0.000001013 0.000000093 41 1 -0.000001016 -0.000000518 0.000000068 42 1 -0.000000307 0.000001922 0.000000064 43 1 0.000000720 0.000002078 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002433 RMS 0.000000901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000046 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 22 100 DE= -3.00D-11 DEPred=-1.63D-11 R= 1.84D+00 Trust test= 1.84D+00 RLast= 3.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00179 0.00254 0.00306 0.00973 0.01081 Eigenvalues --- 0.01210 0.01402 0.01507 0.01605 0.01808 Eigenvalues --- 0.01891 0.01908 0.02008 0.02039 0.02098 Eigenvalues --- 0.02107 0.02151 0.02153 0.02160 0.02189 Eigenvalues --- 0.02205 0.02213 0.02230 0.02278 0.02373 Eigenvalues --- 0.02477 0.02520 0.02567 0.02615 0.02732 Eigenvalues --- 0.02908 0.03354 0.04809 0.05369 0.05477 Eigenvalues --- 0.05697 0.06155 0.06549 0.07088 0.07246 Eigenvalues --- 0.07575 0.08369 0.09080 0.10233 0.12261 Eigenvalues --- 0.13218 0.14965 0.15820 0.15905 0.15964 Eigenvalues --- 0.16001 0.16005 0.16008 0.16028 0.16135 Eigenvalues --- 0.16582 0.17659 0.18657 0.20103 0.21031 Eigenvalues --- 0.22040 0.22359 0.22887 0.22973 0.23908 Eigenvalues --- 0.23936 0.24409 0.24497 0.24890 0.25007 Eigenvalues --- 0.25056 0.25541 0.25862 0.26020 0.27639 Eigenvalues --- 0.29047 0.30087 0.30467 0.30861 0.32348 Eigenvalues --- 0.32924 0.33307 0.34277 0.34849 0.35014 Eigenvalues --- 0.35095 0.35164 0.35294 0.35384 0.35418 Eigenvalues --- 0.35451 0.35484 0.35618 0.35712 0.35798 Eigenvalues --- 0.35992 0.36062 0.36602 0.40538 0.41496 Eigenvalues --- 0.42361 0.42559 0.44517 0.45826 0.46520 Eigenvalues --- 0.46667 0.47900 0.48523 0.48897 0.50263 Eigenvalues --- 0.50714 0.51139 0.52185 0.52507 0.53486 Eigenvalues --- 0.55293 0.56805 0.57482 0.58250 0.62366 Eigenvalues --- 0.64621 0.67307 1.28448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-3.58139974D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78568004D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97854 0.00000 0.00000 0.00001 0.00001 2.97855 R22 2.77334 0.00000 0.00000 -0.00000 -0.00000 2.77333 R23 2.79125 -0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99717 R26 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 -0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 -0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27728 -0.00000 0.00000 0.00000 0.00000 2.27728 A8 1.94944 -0.00000 0.00000 -0.00000 -0.00000 1.94943 A9 2.00039 -0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 -0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92440 -0.00000 0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 0.00000 0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 -0.00000 0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 0.00000 0.00000 -0.00000 -0.00000 2.16552 A28 1.95271 0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07615 -0.00000 0.00000 -0.00000 -0.00000 2.07615 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00001 0.00001 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 0.00000 -0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 0.00000 -0.00001 -0.00001 2.11885 A41 2.05895 -0.00000 0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A43 2.10809 0.00000 0.00000 0.00001 0.00001 2.10810 A44 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 0.00000 0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94661 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 -0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 0.00000 -0.00000 -0.00000 2.24897 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A61 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 A68 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00666 D2 3.13245 0.00000 0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 -0.00000 -0.00000 3.12291 D5 -0.84934 0.00000 0.00000 0.00000 0.00000 -0.84934 D6 1.68032 -0.00000 0.00000 -0.00000 -0.00000 1.68032 D7 2.90251 -0.00000 0.00000 -0.00000 -0.00000 2.90250 D8 -0.00796 -0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11802 -0.00000 0.00000 -0.00000 -0.00000 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11982 0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01966 0.00000 0.00000 0.00000 0.00000 0.01966 D20 -0.84165 0.00000 0.00000 -0.00000 -0.00000 -0.84165 D21 -2.99531 0.00000 0.00000 -0.00000 -0.00000 -2.99531 D22 1.21494 0.00000 0.00000 -0.00000 -0.00000 1.21493 D23 2.27163 -0.00000 0.00000 -0.00000 -0.00000 2.27163 D24 0.11798 0.00000 0.00000 -0.00000 -0.00000 0.11797 D25 -1.95496 -0.00000 0.00000 -0.00001 -0.00001 -1.95497 D26 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 -0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17678 0.00000 0.00000 0.00000 0.00000 1.17678 D31 -1.31006 0.00000 0.00000 0.00001 0.00001 -1.31005 D32 -2.61582 0.00000 0.00000 0.00001 0.00001 -2.61581 D33 -2.99542 -0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 0.00001 0.00001 0.80094 D35 -0.50483 0.00000 0.00000 0.00001 0.00001 -0.50482 D36 -0.89807 0.00000 0.00000 0.00000 0.00000 -0.89806 D37 2.89828 0.00000 0.00000 0.00001 0.00001 2.89829 D38 1.59252 0.00000 0.00000 0.00001 0.00001 1.59253 D39 -0.03306 0.00000 0.00000 -0.00000 -0.00000 -0.03306 D40 -2.58384 0.00000 0.00000 0.00001 0.00001 -2.58384 D41 2.44363 -0.00000 0.00000 -0.00000 -0.00000 2.44362 D42 -0.10715 -0.00000 0.00000 0.00000 0.00000 -0.10715 D43 0.08073 0.00000 0.00000 -0.00000 -0.00000 0.08073 D44 2.67714 0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 -0.00001 -0.00001 -2.39861 D46 0.19781 -0.00000 0.00000 -0.00000 -0.00000 0.19780 D47 -2.87881 0.00000 0.00000 0.00002 0.00002 -2.87879 D48 0.27919 0.00000 0.00000 0.00002 0.00002 0.27921 D49 -0.25761 0.00000 0.00000 0.00002 0.00002 -0.25759 D50 2.90039 0.00000 0.00000 0.00001 0.00001 2.90041 D51 2.30479 0.00000 0.00000 0.00003 0.00003 2.30482 D52 -0.82039 0.00000 0.00000 0.00003 0.00003 -0.82037 D53 0.02715 -0.00000 0.00000 -0.00003 -0.00003 0.02711 D54 3.06913 -0.00000 0.00000 -0.00003 -0.00003 3.06910 D55 -2.54455 -0.00000 0.00000 -0.00003 -0.00003 -2.54458 D56 0.49743 -0.00000 0.00000 -0.00002 -0.00002 0.49741 D57 1.18263 -0.00000 0.00000 -0.00003 -0.00003 1.18260 D58 -2.05857 -0.00000 0.00000 -0.00003 -0.00003 -2.05860 D59 -0.23420 0.00000 0.00000 -0.00001 -0.00001 -0.23421 D60 -2.57214 0.00000 0.00000 -0.00001 -0.00001 -2.57214 D61 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 0.00000 0.00000 0.00000 0.00000 -0.05682 D63 3.12940 -0.00000 0.00000 -0.00000 -0.00000 3.12940 D64 -0.20668 0.00000 0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 0.00000 -0.00000 -0.00000 2.91832 D67 -2.84724 -0.00000 0.00000 -0.00001 -0.00001 -2.84725 D68 0.46482 -0.00000 0.00000 -0.00001 -0.00001 0.46481 D69 0.48525 -0.00000 0.00000 -0.00001 -0.00001 0.48524 D70 -2.48587 -0.00000 0.00000 -0.00001 -0.00001 -2.48589 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00001 0.00001 2.70798 D73 2.79023 0.00000 0.00000 0.00002 0.00002 2.79025 D74 -0.24872 0.00000 0.00000 0.00001 0.00001 -0.24871 D75 -0.05475 0.00000 0.00000 0.00002 0.00002 -0.05472 D76 3.07018 0.00000 0.00000 0.00002 0.00002 3.07020 D77 1.28106 0.00000 0.00000 0.00003 0.00003 1.28109 D78 -1.87720 0.00000 0.00000 0.00003 0.00003 -1.87718 D79 -2.67219 0.00000 0.00000 0.00002 0.00002 -2.67216 D80 0.45274 0.00000 0.00000 0.00002 0.00002 0.45276 D81 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 0.00000 -0.00000 -0.00000 3.13898 D83 -3.12191 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 -0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95251 0.00000 0.00000 0.00001 0.00001 -2.95249 D86 0.18966 0.00000 0.00000 0.00001 0.00001 0.18967 D87 0.19963 0.00000 0.00000 0.00001 0.00001 0.19965 D88 -2.94139 0.00000 0.00000 0.00002 0.00002 -2.94137 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13206 D90 0.02180 0.00000 0.00000 0.00000 0.00000 0.02180 D91 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 -0.00000 0.00000 0.00000 0.00000 -3.12036 D93 3.13405 -0.00000 0.00000 -0.00000 -0.00000 3.13405 D94 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D102 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D105 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.625065D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721880 5.243729 7.310651 2 9 0 -1.084166 8.017514 3.886685 3 9 0 3.938026 9.708396 4.055881 4 8 0 3.114084 5.633782 4.849447 5 1 0 3.284098 5.418556 3.910697 6 7 0 5.213000 7.482207 0.928313 7 7 0 4.354696 6.046547 2.436298 8 7 0 4.959625 7.083849 3.063259 9 7 0 2.065453 7.505605 8.473206 10 7 0 -0.534484 9.408751 15.376940 11 6 0 4.530712 6.334539 1.159196 12 6 0 5.460298 7.926958 2.149596 13 6 0 4.959984 7.156809 4.514368 14 6 0 3.561075 6.918521 5.052944 15 6 0 2.448771 8.030809 4.953248 16 6 0 1.090581 7.559660 4.614059 17 6 0 0.150209 8.435742 4.211168 18 6 0 0.392237 9.854549 4.357361 19 6 0 1.681750 10.263503 4.334162 20 6 0 2.691199 9.395237 4.469514 21 6 0 3.116245 7.540151 6.305744 22 6 0 2.335026 6.873571 7.367707 23 6 0 1.062659 5.467351 8.877225 24 6 0 1.343750 6.721187 9.345032 25 6 0 0.941893 7.282058 10.649755 26 6 0 0.408262 6.470587 11.658912 27 6 0 0.024782 7.012431 12.875028 28 6 0 0.177335 8.385456 13.100729 29 6 0 0.715980 9.205972 12.103620 30 6 0 1.093860 8.652894 10.890198 31 6 0 -0.216257 8.951395 14.359595 32 1 0 4.153976 5.693335 0.375719 33 1 0 5.983962 8.833249 2.413888 34 1 0 0.855408 6.507598 4.707266 35 1 0 -0.445311 10.491085 4.637838 36 1 0 3.761096 8.312994 6.711190 37 1 0 0.503728 4.675680 9.354150 38 1 0 0.298492 5.402881 11.505272 39 1 0 -0.386107 6.376941 13.651056 40 1 0 0.834772 10.268853 12.280642 41 1 0 1.511385 9.282095 10.113444 42 1 0 5.357509 8.124307 4.806916 43 1 0 5.603527 6.368660 4.913083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224109 0.000000 3 F 5.952989 5.301898 0.000000 4 O 2.854452 4.922843 4.232152 0.000000 5 H 3.745768 5.083000 4.341823 0.977998 0.000000 6 N 7.611369 6.978024 4.045140 4.816370 4.107789 7 N 5.597817 5.964021 4.025643 2.744592 1.927279 8 N 5.648838 6.170670 2.986170 2.949439 2.509730 9 N 2.566254 5.587337 5.279354 4.211292 5.163077 10 N 9.354337 11.587220 12.176186 11.763952 12.727057 11 C 6.849803 6.465172 4.486086 4.014455 3.156553 12 C 6.914620 6.771683 3.020721 4.248832 3.758910 13 C 4.686618 6.137307 2.786611 2.416452 2.488883 14 C 3.359287 4.913879 2.986574 1.375416 1.905608 15 C 3.722033 3.690444 2.416081 2.489810 2.934033 16 C 3.610219 2.338424 3.610619 2.803387 3.144927 17 C 4.718675 1.343088 3.998914 4.128309 4.360615 18 C 5.634672 2.403331 3.561582 5.046333 5.314171 19 C 5.836028 3.590960 2.340163 4.873542 5.120582 20 C 5.123149 4.060934 1.350458 3.804173 4.059286 21 C 2.868387 4.870645 3.230865 2.398969 3.203997 22 C 1.742294 5.011686 4.644786 2.913013 3.868945 23 C 1.714274 6.001473 7.035592 4.523167 5.440917 24 C 2.542552 6.113002 6.605210 4.952456 5.915556 25 C 3.989083 7.098235 7.638266 6.409275 7.373837 26 C 4.705119 8.063984 8.986029 7.374993 8.331389 27 C 6.080357 9.112094 10.017936 8.709444 9.670719 28 C 6.766171 9.307275 9.884444 9.180406 10.144514 29 C 6.299505 8.495351 8.683323 8.434125 9.384229 30 C 4.982968 7.361841 7.477382 7.048902 7.998220 31 C 8.196998 10.550225 11.135422 10.608517 11.572075 32 H 7.362779 6.720626 5.450775 4.593383 3.650789 33 H 7.418105 7.265878 2.765480 4.940115 4.603241 34 H 3.020886 2.591360 4.491318 2.425981 2.778321 35 H 6.274981 2.662879 4.490537 6.025568 6.337806 36 H 3.733382 5.616200 3.004849 3.326093 4.055622 37 H 2.445907 6.601699 8.074298 5.293795 6.157394 38 H 4.432405 8.172571 9.342220 7.230552 8.160372 39 H 6.777058 9.925810 11.039207 9.501155 10.452919 40 H 7.123176 8.899965 8.808575 9.049962 9.979007 41 H 4.920199 6.863569 6.539448 6.602159 7.519543 42 H 5.271073 6.507950 2.255732 3.352236 3.524675 43 H 4.699041 6.964011 3.829168 2.596425 2.699486 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175146 6.619195 6.149931 0.000000 10 N 15.668694 14.236177 13.682733 7.618608 0.000000 11 C 1.354978 1.320950 2.090666 7.806641 15.402962 12 C 1.323061 2.200113 1.340256 7.189615 14.597800 13 C 3.609666 2.432577 1.452942 4.916540 12.379657 14 C 4.478747 2.870019 2.437647 3.778856 11.382432 15 C 4.913454 3.728925 3.282253 3.579508 10.929405 16 C 5.530377 4.205544 4.195341 3.980743 11.040815 17 C 6.108864 5.151323 5.125992 4.764272 11.228982 18 C 6.373863 5.821722 5.496591 5.025672 11.067460 19 C 5.639605 5.341277 4.740238 4.988478 11.295364 20 C 4.749660 4.256162 3.530698 4.471222 11.374409 21 C 5.772045 4.328652 3.757655 2.408994 9.955204 22 C 7.079475 5.392758 5.045891 1.301639 8.877445 23 C 9.190766 7.256620 7.183427 2.307229 7.767355 24 C 9.294697 7.566475 7.257186 1.377042 6.865471 25 C 10.620210 8.979677 8.586990 2.459619 5.389693 26 C 11.800620 10.040456 9.745576 3.737146 4.831699 27 C 13.033122 11.342318 10.983105 4.876842 3.509230 28 C 13.203843 11.689779 11.194431 5.074750 2.595180 29 C 12.168896 10.801821 10.209802 4.229921 3.509902 30 C 10.843291 9.428389 8.869443 2.846421 4.832565 31 C 14.561410 13.095677 12.565218 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556609 16.150004 33 H 2.150959 3.228113 2.128696 7.337076 14.521091 34 H 5.849697 4.197008 4.458634 4.079526 11.144077 35 H 7.404756 6.902229 6.580418 5.470565 10.793874 36 H 6.019958 4.874818 4.031709 2.575225 9.733854 37 H 10.052291 8.035291 8.076485 3.350152 7.730062 38 H 11.846858 9.955571 9.788739 4.091090 5.632998 39 H 13.944167 12.180114 11.881836 5.839020 3.491786 40 H 12.482373 11.275143 10.588618 4.862785 3.493093 41 H 10.065196 8.802941 8.150323 2.480583 5.648541 42 H 3.934048 3.307953 2.069108 4.966096 12.169256 43 H 4.155826 2.792454 2.085175 5.146367 12.506384 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536846 0.000000 14 C 4.054935 3.612952 1.517824 0.000000 15 C 4.648294 4.115890 2.694936 1.576180 0.000000 16 C 5.027077 5.030200 3.891594 2.589792 1.477062 17 C 5.737455 5.718915 4.986134 3.826820 2.449090 18 C 6.304419 5.854492 5.307237 4.375572 2.812551 19 C 5.799461 4.950676 4.520048 3.903513 2.440597 20 C 4.869280 3.899458 3.187469 2.689089 1.467800 21 C 5.471853 4.787251 2.599106 1.467585 1.586037 22 C 6.607360 6.172976 3.887438 2.619800 2.679879 23 C 8.505727 8.405349 6.089166 4.793027 4.887762 24 C 8.792845 8.377001 6.049978 4.835028 4.714228 25 C 10.190590 9.648035 7.335102 6.190038 5.939823 26 C 11.280830 10.866056 8.499034 7.333464 7.180800 27 C 12.570746 12.058859 9.709670 8.584823 8.346700 28 C 12.874718 12.167466 9.904993 8.852595 8.465615 29 C 11.940591 11.100766 8.933498 7.939712 7.450596 30 C 10.577293 9.797494 7.605024 6.570292 6.121286 31 C 14.269974 13.503955 11.266876 10.247661 9.819837 32 H 1.080236 3.137226 4.463162 4.871247 5.415282 33 H 3.151148 1.079554 2.875934 4.062164 4.426041 34 H 5.111419 5.455389 4.160075 2.758439 2.217991 35 H 7.357896 6.902342 6.352154 5.383926 3.811582 36 H 5.944008 4.883078 2.756832 2.175855 2.211828 37 H 9.280392 9.329737 7.031195 5.733941 5.865834 38 H 11.216994 10.979247 8.583619 7.387432 7.379615 39 H 13.424733 12.994867 10.614516 9.476344 9.296433 40 H 12.362255 11.380600 9.328301 8.420040 7.829721 41 H 9.898635 8.991840 6.910813 5.949485 5.391848 42 H 4.146411 2.666620 1.086123 2.177527 2.913917 43 H 3.904326 3.175794 1.092841 2.119792 3.566068 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412487 1.446708 0.000000 19 C 2.781832 2.387772 1.353006 0.000000 20 C 2.439716 2.728370 2.347077 1.338354 0.000000 21 C 2.639223 3.739880 4.070977 3.655346 2.644570 22 C 3.098700 4.144580 4.660777 4.595737 3.858132 23 C 4.749013 5.604998 6.334520 6.635192 6.124407 24 C 4.811365 5.542635 5.966590 6.145816 5.721612 25 C 6.043906 6.588866 6.820122 7.023042 6.761729 26 C 7.161116 7.706965 8.047615 8.346253 8.090292 27 C 8.347394 8.780889 8.986841 9.287701 9.134561 28 C 8.575518 8.889745 8.868534 9.090820 9.046383 29 C 7.677512 7.950104 7.780102 7.900352 7.887768 30 C 6.370643 6.748857 6.679387 6.776524 6.657909 31 C 9.930771 10.168125 10.061343 10.287534 10.318139 32 H 5.552575 6.185598 6.878943 6.532045 5.709900 33 H 5.514341 6.117262 6.007289 4.923627 3.922208 34 H 1.082048 2.112146 3.396917 3.863789 3.430031 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478092 4.393596 4.389318 3.711930 2.709436 37 H 5.579444 6.380698 7.197292 7.603405 7.135749 38 H 7.264152 7.900898 8.421328 8.772905 8.435985 39 H 9.232916 9.676662 9.953509 10.304654 10.143009 40 H 8.135211 8.303333 7.946438 7.991492 8.076091 41 H 5.778156 6.116042 5.891747 5.864493 5.767037 42 H 4.308445 5.250513 5.277288 4.279119 2.972931 43 H 4.677027 5.874027 6.294267 5.557453 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588804 2.539608 1.475930 0.000000 26 C 6.093730 4.721149 3.028613 2.508382 1.400587 27 C 7.279500 5.973867 4.409862 3.779599 2.421906 28 C 7.451412 6.309434 5.209329 4.270313 2.794514 29 C 6.492426 5.521799 4.950464 3.765376 2.422025 30 C 5.132782 4.136958 3.768384 2.486257 1.400035 31 C 8.829591 7.727411 6.620465 5.705549 4.229764 32 H 6.297048 7.320481 9.048919 9.455286 10.881054 33 H 5.004243 6.457197 8.793362 8.604250 9.780499 34 H 2.955112 3.066130 4.302747 4.668295 5.993367 35 H 4.916768 5.316847 6.744204 6.290512 6.954519 36 H 1.085129 2.129936 4.480062 3.913378 4.952073 37 H 4.931858 3.482862 1.080094 2.211294 2.943432 38 H 6.288302 4.840438 2.737651 2.738089 2.162679 39 H 8.220288 6.865251 5.071068 4.653252 3.404501 40 H 6.953441 6.157566 5.889788 4.632796 3.404733 41 H 4.484253 3.744121 4.035079 2.678957 2.147580 42 H 2.758802 4.154203 6.486337 6.218802 7.371961 43 H 3.081958 4.118643 6.094774 6.157284 7.448123 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914065 13.229625 13.600995 12.716214 11.343614 33 H 11.051745 12.176315 12.170702 11.035464 9.787413 34 H 6.966110 8.225396 8.627651 7.874435 6.548878 35 H 8.135629 8.953955 8.743105 7.664073 6.696267 36 H 6.254271 7.324233 7.326308 6.256871 4.969284 37 H 2.922796 4.252808 5.282596 5.303601 4.304177 38 H 1.084274 2.131150 3.384658 3.872443 3.401986 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612763 9.734920 9.782113 8.715255 7.447444 43 H 8.515126 9.743172 10.027391 9.145615 7.828201 31 32 33 34 35 31 C 0.000000 32 H 15.008753 0.000000 33 H 13.459442 4.166778 0.000000 34 H 10.014393 5.505077 6.080320 0.000000 35 H 9.845591 7.895411 7.002137 4.191045 0.000000 36 H 8.644361 6.866962 4.866067 3.964617 5.170757 37 H 6.622281 9.745366 9.771672 5.007308 7.547397 38 H 4.583020 11.782023 11.258119 6.909663 8.579319 39 H 2.675573 14.046859 13.148580 9.030494 9.907965 40 H 2.676266 13.178759 11.221763 8.455974 7.752448 41 H 4.596075 10.709145 8.915636 6.111866 5.939072 42 H 11.090744 5.195539 2.573252 4.784620 6.269207 43 H 11.391970 4.810918 3.530568 4.754608 7.325203 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591024 2.279972 0.000000 39 H 8.313202 4.706325 2.453947 0.000000 40 H 6.588440 6.321197 4.956458 4.302970 0.000000 41 H 4.192337 4.776082 4.296114 4.955309 2.475529 42 H 2.492067 7.491966 8.824272 10.689304 8.995043 43 H 3.226171 6.971169 8.516635 10.593769 9.603825 41 42 43 41 H 0.000000 42 H 6.655252 0.000000 43 H 7.230317 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257202 0.0643492 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7268763957 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6927326860 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000015 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1461. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1797 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1461. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2446 2224. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001301 -0.000000221 -0.000000112 2 9 -0.000000198 -0.000001707 -0.000000027 3 9 -0.000001046 0.000001127 -0.000000051 4 8 0.000001094 0.000000704 -0.000000010 5 1 0.000001330 0.000000744 -0.000000142 6 7 0.000000266 0.000001914 0.000000218 7 7 0.000000801 0.000001258 -0.000000091 8 7 0.000000439 0.000001825 0.000000077 9 7 0.000000206 -0.000000187 0.000000042 10 7 -0.000001035 -0.000002005 -0.000000041 11 6 0.000000933 0.000001680 -0.000000074 12 6 -0.000000322 0.000002384 -0.000000262 13 6 0.000000154 0.000001707 0.000000111 14 6 0.000000397 0.000001060 0.000000016 15 6 -0.000000242 -0.000000104 0.000000241 16 6 -0.000000019 -0.000000491 -0.000000159 17 6 -0.000000407 -0.000001200 -0.000000059 18 6 -0.000001274 -0.000000478 0.000000103 19 6 -0.000001832 -0.000000514 0.000000199 20 6 -0.000000904 0.000000630 0.000000122 21 6 0.000000005 0.000000676 -0.000000039 22 6 0.000000382 0.000000161 -0.000000140 23 6 0.000001060 -0.000000735 -0.000000092 24 6 0.000000467 -0.000000607 0.000000007 25 6 0.000000102 -0.000000936 -0.000000031 26 6 0.000000502 -0.000001206 -0.000000098 27 6 0.000000198 -0.000001802 -0.000000175 28 6 -0.000000445 -0.000001435 -0.000000119 29 6 -0.000000780 -0.000000973 -0.000000134 30 6 -0.000000603 -0.000000748 0.000000065 31 6 -0.000001034 -0.000001508 0.000000456 32 1 0.000001233 0.000001404 -0.000000009 33 1 -0.000000681 0.000002363 0.000000107 34 1 0.000000675 -0.000000663 -0.000000137 35 1 -0.000001591 -0.000001477 0.000000219 36 1 -0.000000423 0.000000908 0.000000073 37 1 0.000001651 -0.000001051 -0.000000141 38 1 0.000001122 -0.000001232 -0.000000133 39 1 0.000000557 -0.000001763 -0.000000067 40 1 -0.000001511 -0.000000990 0.000000170 41 1 -0.000000965 -0.000000536 0.000000123 42 1 -0.000000242 0.000001927 0.000000044 43 1 0.000000677 0.000002099 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002384 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 0.000000757 RMS 0.000000166 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 22 101 DE= 2.00D-11 DEPred=-1.63D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 Eigenvalues --- 0.00049 0.00188 0.00461 0.01075 0.01098 Eigenvalues --- 0.01221 0.01426 0.01527 0.01603 0.01809 Eigenvalues --- 0.01893 0.01905 0.02029 0.02052 0.02099 Eigenvalues --- 0.02101 0.02151 0.02159 0.02188 0.02193 Eigenvalues --- 0.02211 0.02216 0.02240 0.02293 0.02388 Eigenvalues --- 0.02479 0.02526 0.02589 0.02644 0.02807 Eigenvalues --- 0.02873 0.03344 0.05122 0.05382 0.05720 Eigenvalues --- 0.05762 0.06417 0.06577 0.07122 0.07344 Eigenvalues --- 0.08308 0.08413 0.09233 0.10277 0.12287 Eigenvalues --- 0.13089 0.15423 0.15839 0.15948 0.15996 Eigenvalues --- 0.16002 0.16007 0.16021 0.16054 0.16144 Eigenvalues --- 0.16667 0.17973 0.18676 0.20083 0.21016 Eigenvalues --- 0.22031 0.22603 0.22846 0.22985 0.23899 Eigenvalues --- 0.23936 0.24398 0.24774 0.24980 0.25025 Eigenvalues --- 0.25097 0.25694 0.25907 0.26021 0.27950 Eigenvalues --- 0.29100 0.30411 0.30546 0.31138 0.32384 Eigenvalues --- 0.33045 0.33286 0.34480 0.34893 0.35044 Eigenvalues --- 0.35164 0.35185 0.35303 0.35395 0.35418 Eigenvalues --- 0.35480 0.35507 0.35618 0.35702 0.35795 Eigenvalues --- 0.35995 0.36061 0.36686 0.40507 0.41591 Eigenvalues --- 0.42311 0.42561 0.44169 0.45838 0.46659 Eigenvalues --- 0.46966 0.47927 0.48678 0.49175 0.50407 Eigenvalues --- 0.51066 0.51336 0.52339 0.52742 0.53531 Eigenvalues --- 0.55526 0.56807 0.57515 0.58609 0.62395 Eigenvalues --- 0.64638 0.67385 1.28495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-5.81610652D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15215 0.84785 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 -0.00000 0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 0.00000 -0.00000 2.53807 R4 2.55200 0.00000 -0.00000 0.00000 -0.00000 2.55200 R5 1.84815 0.00000 -0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 0.00000 -0.00000 2.50022 R9 2.55987 0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 -0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 -0.00000 0.00000 0.00000 2.86827 R19 2.05247 0.00000 0.00000 -0.00000 0.00000 2.05248 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 -0.00001 0.00000 -0.00000 2.97854 R22 2.77333 -0.00000 0.00000 -0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 -0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 -0.00000 0.00000 2.77374 R25 2.99717 0.00000 -0.00000 0.00000 0.00000 2.99717 R26 2.54527 -0.00000 -0.00000 0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 0.00000 -0.00000 2.05740 R31 2.52912 0.00000 -0.00000 0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 -0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 -0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 0.00000 0.00000 -0.00000 0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 -0.00000 0.00000 0.00000 1.86615 A3 1.79420 0.00000 0.00000 -0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 0.00000 -0.00000 1.79365 A5 1.91029 -0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27728 0.00000 -0.00000 0.00000 0.00000 2.27729 A8 1.94943 0.00000 0.00000 -0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 -0.00000 0.00000 0.00000 2.21286 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 0.00000 0.00000 -0.00000 0.00000 1.92440 A16 1.89002 -0.00000 -0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 -0.00000 0.00000 0.00000 1.96232 A19 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 -0.00000 0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 -0.00000 0.00000 1.97542 A22 2.00475 -0.00000 0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 0.00000 -0.00000 0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 -0.00000 0.00000 2.11435 A25 2.11269 -0.00000 -0.00000 0.00000 -0.00000 2.11269 A26 2.02454 0.00000 0.00000 -0.00000 0.00000 2.02454 A27 2.16552 -0.00000 0.00000 -0.00000 0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 0.00000 -0.00000 1.95272 A29 2.07615 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09809 0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 -0.00000 0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 0.00000 -0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 -0.00000 0.00000 2.10759 A35 2.07551 0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 -0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 -0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00001 -0.00000 0.00000 2.11885 A41 2.05895 0.00000 0.00000 -0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 -0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00001 0.00000 -0.00000 2.10810 A44 2.19298 0.00000 0.00000 -0.00000 0.00000 2.19298 A45 2.02696 -0.00000 0.00000 -0.00000 0.00000 2.02696 A46 2.12945 -0.00000 0.00000 -0.00000 0.00000 2.12945 A47 1.92664 0.00000 0.00000 -0.00000 0.00000 1.92664 A48 1.94661 -0.00000 -0.00000 0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 -0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 0.00000 -0.00000 2.10238 A54 2.24897 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 0.00000 0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 -0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 -0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 0.00000 0.00000 2.08788 A60 2.07706 0.00000 -0.00000 0.00000 -0.00000 2.07706 A61 2.10750 0.00000 0.00000 -0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 -0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09703 -0.00000 -0.00000 0.00000 0.00000 2.09703 A68 2.09245 0.00000 0.00000 -0.00000 0.00000 2.09245 A69 2.09371 0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 0.00000 2.08846 A71 2.09532 0.00000 -0.00000 0.00000 0.00000 2.09532 A72 2.09940 0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 -0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00666 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 0.00000 -0.00000 0.00000 3.12291 D5 -0.84934 -0.00000 -0.00000 0.00000 0.00000 -0.84934 D6 1.68032 0.00000 0.00000 0.00000 0.00000 1.68032 D7 2.90250 0.00000 0.00000 0.00000 0.00000 2.90251 D8 -0.00796 -0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11802 0.00000 0.00000 -0.00000 -0.00000 3.11802 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 0.00000 0.00000 -0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 -0.00000 0.00000 0.00000 -3.11981 D19 0.01966 -0.00000 -0.00000 0.00000 0.00000 0.01966 D20 -0.84165 -0.00000 0.00000 -0.00001 -0.00000 -0.84166 D21 -2.99531 -0.00000 0.00000 -0.00001 -0.00000 -2.99531 D22 1.21493 -0.00000 0.00000 -0.00001 -0.00000 1.21493 D23 2.27163 -0.00000 0.00000 -0.00001 -0.00001 2.27162 D24 0.11797 -0.00000 0.00000 -0.00001 -0.00001 0.11797 D25 -1.95497 0.00000 0.00000 -0.00001 -0.00001 -1.95498 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 -0.00000 0.00000 -0.00000 1.17678 D31 -1.31005 -0.00000 -0.00001 0.00000 -0.00000 -1.31005 D32 -2.61581 -0.00000 -0.00001 0.00000 -0.00000 -2.61581 D33 -2.99542 0.00000 -0.00000 0.00000 -0.00000 -2.99542 D34 0.80094 -0.00000 -0.00001 0.00000 -0.00000 0.80093 D35 -0.50482 -0.00000 -0.00001 0.00000 -0.00000 -0.50482 D36 -0.89806 -0.00000 -0.00000 0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 -0.00001 0.00000 -0.00000 2.89829 D38 1.59253 -0.00000 -0.00001 0.00000 -0.00000 1.59253 D39 -0.03306 0.00000 0.00000 -0.00000 -0.00000 -0.03306 D40 -2.58384 0.00000 -0.00000 0.00000 -0.00000 -2.58384 D41 2.44362 0.00000 0.00000 -0.00000 0.00000 2.44362 D42 -0.10715 0.00000 -0.00000 -0.00000 -0.00000 -0.10715 D43 0.08073 -0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 -0.00000 0.00000 0.00000 2.67714 D45 -2.39861 -0.00000 0.00000 -0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 -0.00000 0.00000 0.19780 D47 -2.87879 -0.00000 -0.00002 0.00001 -0.00001 -2.87880 D48 0.27921 -0.00000 -0.00002 0.00001 -0.00001 0.27920 D49 -0.25759 -0.00000 -0.00001 0.00001 -0.00001 -0.25760 D50 2.90041 -0.00000 -0.00001 0.00001 -0.00001 2.90040 D51 2.30482 -0.00000 -0.00002 0.00001 -0.00001 2.30480 D52 -0.82037 -0.00000 -0.00002 0.00001 -0.00001 -0.82038 D53 0.02711 0.00000 0.00003 -0.00001 0.00002 0.02713 D54 3.06910 0.00000 0.00002 -0.00001 0.00001 3.06912 D55 -2.54458 0.00000 0.00002 -0.00001 0.00001 -2.54456 D56 0.49741 0.00000 0.00002 -0.00001 0.00001 0.49742 D57 1.18260 -0.00000 0.00003 -0.00001 0.00002 1.18261 D58 -2.05860 -0.00000 0.00002 -0.00001 0.00001 -2.05859 D59 -0.23421 -0.00000 0.00001 -0.00000 0.00000 -0.23421 D60 -2.57214 -0.00000 0.00001 -0.00000 0.00000 -2.57214 D61 2.28111 -0.00000 -0.00000 0.00000 -0.00000 2.28111 D62 -0.05682 -0.00000 -0.00000 0.00000 -0.00000 -0.05682 D63 3.12940 0.00000 0.00000 -0.00000 0.00000 3.12940 D64 -0.20668 -0.00000 0.00000 -0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 -0.00000 0.00000 -0.02878 D66 2.91832 -0.00000 0.00000 -0.00000 0.00000 2.91833 D67 -2.84725 0.00000 0.00001 -0.00000 0.00000 -2.84724 D68 0.46481 0.00000 0.00001 -0.00000 0.00001 0.46482 D69 0.48524 0.00000 0.00001 -0.00000 0.00000 0.48524 D70 -2.48589 0.00000 0.00001 -0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 -0.00001 0.00000 -0.00000 2.70798 D73 2.79025 -0.00000 -0.00001 0.00001 -0.00001 2.79024 D74 -0.24871 -0.00000 -0.00001 0.00000 -0.00000 -0.24872 D75 -0.05472 -0.00000 -0.00002 -0.00000 -0.00002 -0.05475 D76 3.07020 -0.00000 -0.00002 -0.00000 -0.00002 3.07018 D77 1.28109 -0.00000 -0.00002 -0.00000 -0.00002 1.28106 D78 -1.87718 -0.00000 -0.00002 -0.00000 -0.00002 -1.87720 D79 -2.67216 -0.00000 -0.00002 -0.00000 -0.00002 -2.67218 D80 0.45276 -0.00000 -0.00002 -0.00000 -0.00002 0.45274 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 -0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 0.00000 -0.00000 -3.12191 D84 0.00956 0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95249 -0.00000 -0.00001 -0.00000 -0.00002 -2.95251 D86 0.18967 -0.00000 -0.00001 -0.00000 -0.00002 0.18965 D87 0.19965 -0.00000 -0.00001 -0.00000 -0.00002 0.19963 D88 -2.94137 -0.00000 -0.00001 -0.00000 -0.00002 -2.94139 D89 -3.13206 -0.00000 -0.00000 0.00000 -0.00000 -3.13206 D90 0.02180 -0.00000 -0.00000 0.00000 -0.00000 0.02180 D91 0.00896 -0.00000 -0.00000 0.00000 -0.00000 0.00896 D92 -3.12036 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13405 0.00000 0.00000 -0.00000 0.00000 3.13405 D94 -0.00636 0.00000 0.00000 -0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 -0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00141 0.00000 0.00000 -0.00000 0.00000 -0.00141 D102 -3.13976 0.00000 0.00000 -0.00000 0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00438 0.00000 0.00000 -0.00000 0.00000 -0.00438 D105 0.00335 0.00000 -0.00000 0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 -0.00000 0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-8.201759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721849 5.243745 7.310638 2 9 0 -1.084174 8.017495 3.886660 3 9 0 3.938005 9.708400 4.055859 4 8 0 3.114088 5.633786 4.849451 5 1 0 3.284114 5.418554 3.910704 6 7 0 5.213021 7.482199 0.928322 7 7 0 4.354723 6.046540 2.436311 8 7 0 4.959636 7.083853 3.063269 9 7 0 2.065445 7.505611 8.473205 10 7 0 -0.534443 9.408739 15.376963 11 6 0 4.530745 6.334524 1.159209 12 6 0 5.460305 7.926962 2.149603 13 6 0 4.959982 7.156824 4.514377 14 6 0 3.561070 6.918530 5.052944 15 6 0 2.448760 8.030808 4.953235 16 6 0 1.090574 7.559651 4.614038 17 6 0 0.150197 8.435729 4.211149 18 6 0 0.392217 9.854538 4.357348 19 6 0 1.681727 10.263496 4.334151 20 6 0 2.691182 9.395237 4.469499 21 6 0 3.116228 7.540163 6.305739 22 6 0 2.335008 6.873582 7.367701 23 6 0 1.062634 5.467363 8.877215 24 6 0 1.343738 6.721194 9.345028 25 6 0 0.941892 7.282060 10.649757 26 6 0 0.408240 6.470591 11.658904 27 6 0 0.024771 7.012431 12.875025 28 6 0 0.177356 8.385450 13.100741 29 6 0 0.716021 9.205965 12.103642 30 6 0 1.093890 8.652891 10.890214 31 6 0 -0.216225 8.951385 14.359613 32 1 0 4.154022 5.693310 0.375733 33 1 0 5.983957 8.833260 2.413892 34 1 0 0.855409 6.507587 4.707238 35 1 0 -0.445335 10.491067 4.637831 36 1 0 3.761070 8.313012 6.711186 37 1 0 0.503699 4.675693 9.354137 38 1 0 0.298444 5.402890 11.505253 39 1 0 -0.386134 6.376943 13.651046 40 1 0 0.834838 10.268840 12.280676 41 1 0 1.511430 9.282091 10.113468 42 1 0 5.357498 8.124326 4.806922 43 1 0 5.603527 6.368682 4.913104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224086 0.000000 3 F 5.952989 5.301893 0.000000 4 O 2.854453 4.922848 4.232152 0.000000 5 H 3.745768 5.083012 4.341823 0.977998 0.000000 6 N 7.611367 6.978035 4.045136 4.816368 4.107787 7 N 5.597818 5.964040 4.025645 2.744592 1.927279 8 N 5.648841 6.170681 2.986171 2.949439 2.509730 9 N 2.566254 5.587353 5.279366 4.211291 5.163078 10 N 9.354337 11.587270 12.176205 11.763951 12.727059 11 C 6.849801 6.465191 4.486086 4.014454 3.156552 12 C 6.914621 6.771688 3.020717 4.248831 3.758908 13 C 4.686624 6.137312 2.786614 2.416452 2.488882 14 C 3.359289 4.913882 2.986575 1.375416 1.905609 15 C 3.722025 3.690445 2.416082 2.489808 2.934034 16 C 3.610205 2.338424 3.610617 2.803388 3.144931 17 C 4.718653 1.343088 3.998912 4.128312 4.360624 18 C 5.634647 2.403332 3.561582 5.046335 5.314180 19 C 5.836008 3.590958 2.340164 4.873541 5.120587 20 C 5.123140 4.060934 1.350458 3.804173 4.059289 21 C 2.868388 4.870643 3.230872 2.398969 3.203998 22 C 1.742294 5.011685 4.644792 2.913013 3.868945 23 C 1.714274 6.001466 7.035598 4.523168 5.440918 24 C 2.542552 6.113014 6.605220 4.952455 5.915557 25 C 3.989083 7.098260 7.638279 6.409274 7.373838 26 C 4.705119 8.063993 8.986042 7.374992 8.331389 27 C 6.080357 9.112114 10.017951 8.709442 9.670719 28 C 6.766171 9.307317 9.884461 9.180405 10.144515 29 C 6.299505 8.495408 8.683342 8.434125 9.384232 30 C 4.982969 7.361893 7.477400 7.048902 7.998223 31 C 8.196998 10.550271 11.135440 10.608516 11.572076 32 H 7.362776 6.720650 5.450774 4.593382 3.650788 33 H 7.418106 7.265878 2.765474 4.940114 4.603239 34 H 3.020878 2.591361 4.491314 2.425981 2.778321 35 H 6.274948 2.662881 4.490537 6.025567 6.337814 36 H 3.733385 5.616196 3.004859 3.326093 4.055622 37 H 2.445907 6.601688 8.074302 5.293795 6.157395 38 H 4.432404 8.172561 9.342231 7.230550 8.160370 39 H 6.777057 9.925820 11.039221 9.501153 10.452917 40 H 7.123177 8.900037 8.808595 9.049962 9.979010 41 H 4.920200 6.863636 6.539467 6.602160 7.519548 42 H 5.271080 6.507952 2.255736 3.352237 3.524675 43 H 4.699050 6.964015 3.829171 2.596426 2.699486 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175148 6.619197 6.149930 0.000000 10 N 15.668698 14.236179 13.682728 7.618607 0.000000 11 C 1.354978 1.320950 2.090666 7.806644 15.402969 12 C 1.323061 2.200113 1.340256 7.189614 14.597797 13 C 3.609666 2.432576 1.452942 4.916535 12.379644 14 C 4.478746 2.870021 2.437647 3.778855 11.382431 15 C 4.913454 3.728930 3.282254 3.579518 10.929423 16 C 5.530377 4.205553 4.195344 3.980761 11.040849 17 C 6.108875 5.151341 5.126002 4.764286 11.229020 18 C 6.373882 5.821743 5.496604 5.025677 11.067490 19 C 5.639620 5.341294 4.740249 4.988481 11.295385 20 C 4.749665 4.256172 3.530703 4.471230 11.374428 21 C 5.772046 4.328655 3.757657 2.408993 9.955203 22 C 7.079476 5.392760 5.045892 1.301639 8.877445 23 C 9.190766 7.256621 7.183428 2.307229 7.767355 24 C 9.294699 7.566476 7.257186 1.377042 6.865471 25 C 10.620212 8.979679 8.586988 2.459619 5.389693 26 C 11.800621 10.040457 9.745576 3.737148 4.831699 27 C 13.033125 11.342318 10.983104 4.876843 3.509230 28 C 13.203847 11.689781 11.194428 5.074750 2.595180 29 C 12.168901 10.801824 10.209798 4.229919 3.509901 30 C 10.843296 9.428392 8.869439 2.846420 4.832565 31 C 14.561414 13.095679 12.565214 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556613 16.150015 33 H 2.150959 3.228113 2.128696 7.337074 14.521085 34 H 5.849689 4.197008 4.458632 4.079552 11.144119 35 H 7.404778 6.902251 6.580431 5.470563 10.793902 36 H 6.019961 4.874821 4.031711 2.575219 9.733844 37 H 10.052290 8.035292 8.076487 3.350153 7.730064 38 H 11.846858 9.955571 9.788741 4.091093 5.632997 39 H 13.944168 12.180114 11.881835 5.839021 3.491786 40 H 12.482379 11.275147 10.588612 4.862784 3.493093 41 H 10.065202 8.802945 8.150318 2.480580 5.648541 42 H 3.934049 3.307953 2.069108 4.966091 12.169241 43 H 4.155827 2.792452 2.085175 5.146353 12.506357 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054936 3.612950 1.517824 0.000000 15 C 4.648298 4.115888 2.694935 1.576178 0.000000 16 C 5.027083 5.030199 3.891596 2.589793 1.477062 17 C 5.737473 5.718921 4.986138 3.826822 2.449090 18 C 6.304443 5.854503 5.307240 4.375571 2.812551 19 C 5.799481 4.950685 4.520049 3.903510 2.440594 20 C 4.869289 3.899460 3.187469 2.689088 1.467800 21 C 5.471855 4.787251 2.599106 1.467586 1.586037 22 C 6.607361 6.172976 3.887438 2.619800 2.679880 23 C 8.505727 8.405349 6.089167 4.793029 4.887762 24 C 8.792848 8.377001 6.049974 4.835028 4.714235 25 C 10.190594 9.648034 7.335095 6.190038 5.939835 26 C 11.280832 10.866056 8.499031 7.333465 7.180808 27 C 12.570749 12.058858 9.709665 8.584823 8.346711 28 C 12.874723 12.167464 9.904982 8.852594 8.465631 29 C 11.940599 11.100764 8.933483 7.939710 7.450617 30 C 10.577300 9.797491 7.605010 6.570290 6.121306 31 C 14.269981 13.503953 11.266864 10.247660 9.819855 32 H 1.080236 3.137226 4.463162 4.871247 5.415287 33 H 3.151148 1.079554 2.875934 4.062162 4.426037 34 H 5.111415 5.455381 4.160075 2.758440 2.217991 35 H 7.357923 6.902354 6.352154 5.383922 3.811580 36 H 5.944011 4.883080 2.756833 2.175855 2.211829 37 H 9.280392 9.329737 7.031198 5.733943 5.865833 38 H 11.216993 10.979249 8.583621 7.387434 7.379617 39 H 13.424735 12.994868 10.614513 9.476344 9.296441 40 H 12.362265 11.380596 9.328282 8.420037 7.829746 41 H 9.898645 8.991837 6.910795 5.949483 5.391874 42 H 4.146411 2.666621 1.086123 2.177527 2.913917 43 H 3.904325 3.175797 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639224 3.739877 4.070969 3.655338 2.644569 22 C 3.098704 4.144578 4.660768 4.595729 3.858132 23 C 4.749013 5.604990 6.334505 6.635179 6.124405 24 C 4.811379 5.542643 5.966589 6.145814 5.721617 25 C 6.043928 6.588885 6.820131 7.023048 6.761740 26 C 7.161129 7.706972 8.047613 8.346251 8.090299 27 C 8.347412 8.780904 8.986846 9.287705 9.134571 28 C 8.575549 8.889776 8.868557 9.090836 9.046399 29 C 7.677552 7.950149 7.780139 7.900377 7.887790 30 C 6.370681 6.748899 6.679419 6.776546 6.657928 31 C 9.930804 10.168160 10.061370 10.287553 10.318157 32 H 5.552582 6.185619 6.878972 6.532068 5.709911 33 H 5.514337 6.117263 6.007294 4.923631 3.922206 34 H 1.082048 2.112146 3.396917 3.863787 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478093 4.393591 4.389308 3.711920 2.709434 37 H 5.579442 6.380687 7.197274 7.603391 7.135746 38 H 7.264154 7.900889 8.421312 8.772894 8.435986 39 H 9.232929 9.676669 9.953508 10.304654 10.143017 40 H 8.135259 8.303390 7.946488 7.991527 8.076118 41 H 5.778204 6.116098 5.891795 5.864526 5.767062 42 H 4.308446 5.250514 5.277288 4.279118 2.972930 43 H 4.677028 5.874030 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093731 4.721150 3.028612 2.508382 1.400587 27 C 7.279501 5.973867 4.409862 3.779599 2.421906 28 C 7.451412 6.309434 5.209330 4.270313 2.794514 29 C 6.492423 5.521799 4.950466 3.765376 2.422025 30 C 5.132780 4.136957 3.768386 2.486258 1.400036 31 C 8.829590 7.727411 6.620466 5.705549 4.229764 32 H 6.297051 7.320483 9.048919 9.455289 10.881060 33 H 5.004242 6.457197 8.793363 8.604249 9.780496 34 H 2.955117 3.066142 4.302757 4.668318 5.993398 35 H 4.916755 5.316832 6.744179 6.290504 6.954522 36 H 1.085129 2.129935 4.480062 3.913375 4.952067 37 H 4.931858 3.482863 1.080094 2.211294 2.943432 38 H 6.288305 4.840440 2.737649 2.738089 2.162679 39 H 8.220289 6.865252 5.071067 4.653252 3.404501 40 H 6.953437 6.157565 5.889789 4.632796 3.404733 41 H 4.484249 3.744119 4.035082 2.678957 2.147580 42 H 2.758803 4.154203 6.486340 6.218799 7.371955 43 H 3.081957 4.118639 6.094774 6.157274 7.448107 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914067 13.229629 13.601004 12.716227 11.343625 33 H 11.051745 12.176314 12.170698 11.035456 9.787406 34 H 6.966132 8.225422 8.627689 7.874481 6.548923 35 H 8.135619 8.953953 8.743124 7.664109 6.696298 36 H 6.254270 7.324231 7.326300 6.256857 4.969270 37 H 2.922794 4.252807 5.282598 5.303604 4.304179 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407723 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612761 9.734915 9.782101 8.715238 7.447428 43 H 8.515117 9.743158 10.027367 9.145585 7.828173 31 32 33 34 35 31 C 0.000000 32 H 15.008764 0.000000 33 H 13.459437 4.166778 0.000000 34 H 10.014433 5.505073 6.080312 0.000000 35 H 9.845616 7.895444 7.002144 4.191046 0.000000 36 H 8.644352 6.866965 4.866068 3.964622 5.170741 37 H 6.622282 9.745365 9.771672 5.007315 7.547369 38 H 4.583020 11.782021 11.258123 6.909672 8.579292 39 H 2.675573 14.046861 13.148581 9.030515 9.907955 40 H 2.676266 13.178775 11.221753 8.456027 7.752503 41 H 4.596074 10.709160 8.915627 6.111919 5.939120 42 H 11.090731 5.195539 2.573253 4.784620 6.269205 43 H 11.391944 4.810917 3.530571 4.754608 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591029 2.279966 0.000000 39 H 8.313202 4.706323 2.453947 0.000000 40 H 6.588423 6.321200 4.956458 4.302971 0.000000 41 H 4.192316 4.776086 4.296114 4.955309 2.475529 42 H 2.492069 7.491969 8.824278 10.689302 8.995020 43 H 3.226169 6.971171 8.516635 10.593759 9.603788 41 42 43 41 H 0.000000 42 H 6.655230 0.000000 43 H 7.230283 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257194 0.0643491 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7262409630 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6920972705 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2289. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2858 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2289. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1946 1823. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001318 -0.000000314 -0.000000112 2 9 -0.000000180 -0.000001731 -0.000000013 3 9 -0.000001274 0.000001163 0.000000140 4 8 0.000001209 0.000000651 -0.000000048 5 1 0.000001276 0.000000793 -0.000000099 6 7 0.000000100 0.000002077 0.000000021 7 7 0.000001049 0.000001498 -0.000000067 8 7 0.000000261 0.000001811 -0.000000040 9 7 -0.000000000 -0.000000163 -0.000000019 10 7 -0.000001112 -0.000001969 -0.000000002 11 6 0.000000732 0.000001527 0.000000021 12 6 -0.000000110 0.000002077 0.000000159 13 6 0.000000312 0.000001728 -0.000000058 14 6 0.000000282 0.000000700 -0.000000063 15 6 -0.000000209 0.000000423 0.000000021 16 6 0.000000020 -0.000000500 0.000000009 17 6 -0.000000516 -0.000001103 0.000000011 18 6 -0.000001282 -0.000000949 0.000000076 19 6 -0.000001427 -0.000000141 0.000000084 20 6 -0.000000980 0.000000439 0.000000081 21 6 0.000000096 0.000000599 0.000000043 22 6 0.000000371 0.000000091 0.000000002 23 6 0.000001267 -0.000000679 -0.000000138 24 6 0.000000448 -0.000000559 -0.000000032 25 6 0.000000139 -0.000000837 -0.000000030 26 6 0.000000611 -0.000001178 -0.000000126 27 6 0.000000269 -0.000001495 -0.000000048 28 6 -0.000000504 -0.000001497 -0.000000060 29 6 -0.000000974 -0.000001054 0.000000033 30 6 -0.000000656 -0.000000893 0.000000012 31 6 -0.000000932 -0.000001601 0.000000227 32 1 0.000001170 0.000001430 -0.000000094 33 1 -0.000000679 0.000002423 0.000000091 34 1 0.000000639 -0.000000683 -0.000000062 35 1 -0.000001665 -0.000001371 0.000000093 36 1 -0.000000393 0.000000931 0.000000069 37 1 0.000001651 -0.000001071 -0.000000146 38 1 0.000001212 -0.000001298 -0.000000115 39 1 0.000000624 -0.000001767 -0.000000062 40 1 -0.000001606 -0.000000992 0.000000124 41 1 -0.000001008 -0.000000517 0.000000058 42 1 -0.000000306 0.000001946 0.000000066 43 1 0.000000758 0.000002056 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002423 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 0.000000157 RMS 0.000000028 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 22 102 DE= -3.09D-11 DEPred=-8.20D-11 R= 3.77D-01 Trust test= 3.77D-01 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00140 0.00243 0.00305 0.00904 0.01084 Eigenvalues --- 0.01229 0.01239 0.01512 0.01612 0.01811 Eigenvalues --- 0.01880 0.01900 0.01960 0.02048 0.02098 Eigenvalues --- 0.02101 0.02131 0.02152 0.02159 0.02190 Eigenvalues --- 0.02204 0.02213 0.02227 0.02276 0.02355 Eigenvalues --- 0.02474 0.02497 0.02551 0.02638 0.02666 Eigenvalues --- 0.02882 0.03348 0.04607 0.05296 0.05585 Eigenvalues --- 0.05713 0.06485 0.06541 0.07095 0.07263 Eigenvalues --- 0.07553 0.08368 0.09066 0.10266 0.12336 Eigenvalues --- 0.13001 0.14973 0.15789 0.15895 0.15962 Eigenvalues --- 0.15998 0.16003 0.16006 0.16027 0.16142 Eigenvalues --- 0.16594 0.17615 0.18599 0.20288 0.21035 Eigenvalues --- 0.22024 0.22423 0.22859 0.23002 0.23709 Eigenvalues --- 0.23905 0.24175 0.24413 0.24930 0.25008 Eigenvalues --- 0.25116 0.25630 0.25943 0.26018 0.26979 Eigenvalues --- 0.28737 0.29946 0.30366 0.31293 0.32194 Eigenvalues --- 0.33114 0.33352 0.34262 0.34839 0.35024 Eigenvalues --- 0.35110 0.35166 0.35302 0.35389 0.35412 Eigenvalues --- 0.35438 0.35493 0.35617 0.35724 0.35797 Eigenvalues --- 0.35990 0.36064 0.36599 0.40322 0.41589 Eigenvalues --- 0.42365 0.42551 0.43218 0.45834 0.46461 Eigenvalues --- 0.46667 0.47799 0.48153 0.48833 0.50172 Eigenvalues --- 0.50556 0.51084 0.52153 0.52645 0.53474 Eigenvalues --- 0.55349 0.56792 0.57448 0.58324 0.62207 Eigenvalues --- 0.64667 0.68293 1.28408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-9.45306123D-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: 0.97365 0.02635 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 0.00000 0.00000 3.23951 R3 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 -0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 -0.00000 0.00000 0.00000 2.86827 R19 2.05248 0.00000 -0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 0.00000 0.00000 -0.00000 -0.00000 2.06517 R21 2.97854 0.00000 0.00000 0.00000 0.00000 2.97855 R22 2.77334 0.00000 -0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 0.00000 -0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 -0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 -0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 0.00000 0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 0.00000 0.00000 2.64568 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 0.00000 0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 0.00000 -0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 0.00000 0.00000 1.86615 A3 1.79420 0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 0.00000 0.00000 2.27729 A8 1.94944 0.00000 -0.00000 0.00000 0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 -0.00000 0.00000 0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 -0.00000 0.00000 0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92440 0.00000 -0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 0.00000 -0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 -0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 0.00000 0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 0.00000 0.00000 -0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 0.00000 0.00000 2.11435 A25 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 -0.00000 -0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 0.00000 0.00000 2.07616 A30 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A31 2.09809 0.00000 0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 0.00000 -0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 -0.00000 -0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 0.00000 -0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 0.00000 -0.00000 0.00000 0.00000 2.12945 A47 1.92664 -0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 0.00000 0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 0.00000 0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 -0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 0.00000 0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 0.00000 0.00000 1.99704 A56 2.07819 -0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 -0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07706 -0.00000 0.00000 0.00000 0.00000 2.07706 A61 2.10750 0.00000 -0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09703 -0.00000 -0.00000 -0.00000 -0.00000 2.09703 A68 2.09245 0.00000 -0.00000 0.00000 0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 -0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 0.00000 0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 -0.00000 0.00000 0.00000 3.12291 D5 -0.84934 -0.00000 -0.00000 0.00001 0.00001 -0.84933 D6 1.68032 -0.00000 -0.00000 0.00001 0.00001 1.68033 D7 2.90251 0.00000 -0.00000 0.00000 0.00000 2.90251 D8 -0.00796 0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 0.00000 0.00000 -0.00074 D13 3.11802 -0.00000 0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 0.00000 0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 0.00000 0.00000 -3.11981 D19 0.01966 -0.00000 -0.00000 0.00000 0.00000 0.01967 D20 -0.84166 -0.00000 0.00000 -0.00001 -0.00001 -0.84167 D21 -2.99531 -0.00000 0.00000 -0.00001 -0.00001 -2.99533 D22 1.21493 -0.00000 0.00000 -0.00001 -0.00001 1.21492 D23 2.27162 -0.00000 0.00000 -0.00002 -0.00002 2.27161 D24 0.11797 -0.00000 0.00000 -0.00002 -0.00002 0.11795 D25 -1.95498 -0.00000 0.00000 -0.00002 -0.00002 -1.95499 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 0.00000 -0.00000 -0.00000 -3.13482 D30 1.17678 0.00000 0.00000 -0.00000 -0.00000 1.17678 D31 -1.31005 -0.00000 0.00000 0.00000 0.00000 -1.31005 D32 -2.61581 0.00000 0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 -0.00000 0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 0.00000 0.00000 0.80094 D35 -0.50482 0.00000 0.00000 0.00000 0.00000 -0.50482 D36 -0.89807 -0.00000 0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 0.00000 0.00000 2.89829 D38 1.59253 0.00000 0.00000 0.00000 0.00000 1.59253 D39 -0.03306 -0.00000 0.00000 -0.00000 -0.00000 -0.03306 D40 -2.58384 0.00000 0.00000 -0.00000 -0.00000 -2.58384 D41 2.44362 0.00000 -0.00000 -0.00000 -0.00000 2.44362 D42 -0.10715 0.00000 0.00000 -0.00000 -0.00000 -0.10715 D43 0.08074 -0.00000 -0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 -0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 -0.00000 0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 0.00000 0.00000 0.00001 0.00001 -2.87880 D48 0.27920 -0.00000 0.00000 0.00001 0.00001 0.27920 D49 -0.25760 0.00000 0.00000 0.00000 0.00000 -0.25760 D50 2.90040 0.00000 0.00000 0.00000 0.00000 2.90040 D51 2.30480 0.00000 0.00000 0.00001 0.00001 2.30481 D52 -0.82038 0.00000 0.00000 0.00001 0.00001 -0.82038 D53 0.02713 -0.00000 -0.00000 -0.00001 -0.00001 0.02712 D54 3.06912 -0.00000 -0.00000 -0.00001 -0.00001 3.06911 D55 -2.54456 -0.00000 -0.00000 -0.00001 -0.00001 -2.54457 D56 0.49742 -0.00000 -0.00000 -0.00000 -0.00000 0.49742 D57 1.18261 -0.00000 -0.00000 -0.00001 -0.00001 1.18260 D58 -2.05859 -0.00000 -0.00000 -0.00001 -0.00001 -2.05860 D59 -0.23421 -0.00000 -0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57214 -0.00000 -0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05682 0.00000 0.00000 0.00000 0.00000 -0.05682 D63 3.12940 -0.00000 -0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 0.00000 -0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 0.00000 -0.00000 -0.00000 -0.00000 -2.84725 D68 0.46482 -0.00000 -0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00000 0.00000 2.70798 D73 2.79024 -0.00000 0.00000 0.00000 0.00000 2.79025 D74 -0.24872 0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05475 -0.00000 0.00000 -0.00001 -0.00001 -0.05475 D76 3.07018 -0.00000 0.00000 -0.00001 -0.00001 3.07017 D77 1.28106 -0.00000 0.00000 -0.00000 -0.00000 1.28106 D78 -1.87720 -0.00000 0.00000 -0.00001 -0.00001 -1.87721 D79 -2.67218 -0.00000 0.00000 -0.00000 -0.00000 -2.67219 D80 0.45274 -0.00000 0.00000 -0.00001 -0.00001 0.45273 D81 0.00751 0.00000 -0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 -0.00000 0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95251 0.00000 0.00000 -0.00000 -0.00000 -2.95251 D86 0.18965 -0.00000 0.00000 -0.00000 -0.00000 0.18965 D87 0.19963 -0.00000 0.00000 -0.00000 -0.00000 0.19963 D88 -2.94139 -0.00000 0.00000 -0.00000 -0.00000 -2.94139 D89 -3.13206 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02180 -0.00000 0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13405 0.00000 -0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 -0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 -0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00141 0.00000 -0.00000 0.00000 0.00000 -0.00141 D102 -3.13976 0.00000 -0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00438 0.00000 -0.00000 0.00000 0.00000 -0.00438 D105 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 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 0.000012 0.000004 NO Predicted change in Energy=-2.699437D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721836 5.243750 7.310634 2 9 0 -1.084169 8.017489 3.886631 3 9 0 3.938007 9.708404 4.055871 4 8 0 3.114086 5.633789 4.849454 5 1 0 3.284119 5.418553 3.910709 6 7 0 5.213016 7.482200 0.928328 7 7 0 4.354739 6.046531 2.436319 8 7 0 4.959638 7.083853 3.063275 9 7 0 2.065438 7.505613 8.473205 10 7 0 -0.534420 9.408730 15.376977 11 6 0 4.530755 6.334517 1.159216 12 6 0 5.460294 7.926968 2.149608 13 6 0 4.959981 7.156826 4.514383 14 6 0 3.561068 6.918533 5.052946 15 6 0 2.448756 8.030811 4.953233 16 6 0 1.090573 7.559651 4.614029 17 6 0 0.150199 8.435726 4.211128 18 6 0 0.392215 9.854536 4.357322 19 6 0 1.681726 10.263497 4.334134 20 6 0 2.691179 9.395239 4.469496 21 6 0 3.116220 7.540167 6.305739 22 6 0 2.334999 6.873586 7.367700 23 6 0 1.062622 5.467368 8.877213 24 6 0 1.343731 6.721197 9.345028 25 6 0 0.941889 7.282061 10.649759 26 6 0 0.408235 6.470591 11.658905 27 6 0 0.024773 7.012429 12.875029 28 6 0 0.177366 8.385446 13.100749 29 6 0 0.716033 9.205961 12.103651 30 6 0 1.093895 8.652890 10.890221 31 6 0 -0.216207 8.951379 14.359624 32 1 0 4.154041 5.693296 0.375742 33 1 0 5.983934 8.833273 2.413895 34 1 0 0.855408 6.507587 4.707233 35 1 0 -0.445340 10.491066 4.637792 36 1 0 3.761061 8.313016 6.711187 37 1 0 0.503686 4.675698 9.354134 38 1 0 0.298434 5.402891 11.505250 39 1 0 -0.386133 6.376939 13.651048 40 1 0 0.834856 10.268836 12.280689 41 1 0 1.511437 9.282090 10.113476 42 1 0 5.357496 8.124329 4.806928 43 1 0 5.603525 6.368684 4.913112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224087 0.000000 3 F 5.952985 5.301895 0.000000 4 O 2.854453 4.922845 4.232152 0.000000 5 H 3.745768 5.083010 4.341827 0.977998 0.000000 6 N 7.611362 6.978010 4.045140 4.816363 4.107782 7 N 5.597819 5.964042 4.025659 2.744594 1.927280 8 N 5.648841 6.170672 2.986176 2.949438 2.509727 9 N 2.566254 5.587370 5.279361 4.211290 5.163078 10 N 9.354337 11.587313 12.176200 11.763950 12.727060 11 C 6.849799 6.465181 4.486098 4.014452 3.156549 12 C 6.914616 6.771665 3.020713 4.248827 3.758904 13 C 4.686625 6.137309 2.786613 2.416452 2.488881 14 C 3.359289 4.913881 2.986574 1.375416 1.905609 15 C 3.722023 3.690444 2.416081 2.489809 2.934038 16 C 3.610203 2.338424 3.610618 2.803387 3.144933 17 C 4.718654 1.343088 3.998913 4.128310 4.360624 18 C 5.634650 2.403331 3.561582 5.046333 5.314180 19 C 5.836010 3.590959 2.340163 4.873542 5.120589 20 C 5.123139 4.060934 1.350458 3.804173 4.059292 21 C 2.868388 4.870646 3.230866 2.398968 3.203998 22 C 1.742294 5.011693 4.644787 2.913012 3.868945 23 C 1.714274 6.001478 7.035593 4.523168 5.440918 24 C 2.542552 6.113033 6.605215 4.952455 5.915557 25 C 3.989083 7.098287 7.638274 6.409274 7.373839 26 C 4.705119 8.064019 8.986036 7.374991 8.331388 27 C 6.080356 9.112145 10.017946 8.709441 9.670719 28 C 6.766171 9.307354 9.884456 9.180404 10.144516 29 C 6.299505 8.495447 8.683337 8.434125 9.384233 30 C 4.982969 7.361927 7.477394 7.048902 7.998225 31 C 8.196998 10.550312 11.135435 10.608516 11.572077 32 H 7.362774 6.720644 5.450790 4.593381 3.650786 33 H 7.418100 7.265847 2.765457 4.940108 4.603234 34 H 3.020874 2.591361 4.491316 2.425980 2.778324 35 H 6.274955 2.662880 4.490537 6.025567 6.337815 36 H 3.733386 5.616200 3.004850 3.326092 4.055622 37 H 2.445907 6.601699 8.074298 5.293795 6.157395 38 H 4.432403 8.172580 9.342226 7.230549 8.160369 39 H 6.777057 9.925850 11.039216 9.501152 10.452917 40 H 7.123177 8.900080 8.808590 9.049962 9.979013 41 H 4.920201 6.863671 6.539462 6.602160 7.519550 42 H 5.271082 6.507950 2.255733 3.352236 3.524674 43 H 4.699052 6.964012 3.829170 2.596426 2.699482 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175143 6.619201 6.149929 0.000000 10 N 15.668694 14.236182 13.682726 7.618607 0.000000 11 C 1.354978 1.320950 2.090666 7.806644 15.402971 12 C 1.323061 2.200114 1.340256 7.189608 14.597791 13 C 3.609666 2.432576 1.452942 4.916533 12.379638 14 C 4.478742 2.870024 2.437647 3.778855 11.382430 15 C 4.913447 3.728940 3.282255 3.579521 10.929430 16 C 5.530364 4.205560 4.195341 3.980769 11.040867 17 C 6.108854 5.151345 5.125996 4.764300 11.229053 18 C 6.373860 5.821748 5.496598 5.025695 11.067529 19 C 5.639604 5.341302 4.740246 4.988493 11.295410 20 C 4.749657 4.256182 3.530704 4.471233 11.374437 21 C 5.772041 4.328659 3.757657 2.408993 9.955203 22 C 7.079471 5.392763 5.045892 1.301639 8.877445 23 C 9.190761 7.256623 7.183428 2.307229 7.767356 24 C 9.294694 7.566479 7.257185 1.377042 6.865471 25 C 10.620207 8.979682 8.586987 2.459619 5.389693 26 C 11.800616 10.040458 9.745574 3.737148 4.831699 27 C 13.033120 11.342320 10.983101 4.876843 3.509230 28 C 13.203843 11.689784 11.194426 5.074750 2.595180 29 C 12.168897 10.801828 10.209796 4.229919 3.509901 30 C 10.843292 9.428397 8.869438 2.846420 4.832565 31 C 14.561410 13.095682 12.565211 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556616 16.150021 33 H 2.150959 3.228113 2.128696 7.337065 14.521073 34 H 5.849678 4.197015 4.458630 4.079556 11.144133 35 H 7.404754 6.902256 6.580425 5.470588 10.793956 36 H 6.019957 4.874824 4.031711 2.575217 9.733841 37 H 10.052285 8.035294 8.076486 3.350153 7.730064 38 H 11.846853 9.955571 9.788739 4.091093 5.632998 39 H 13.944163 12.180115 11.881833 5.839021 3.491786 40 H 12.482376 11.275152 10.588610 4.862783 3.493093 41 H 10.065199 8.802951 8.150317 2.480579 5.648541 42 H 3.934049 3.307953 2.069108 4.966090 12.169236 43 H 4.155830 2.792446 2.085175 5.146351 12.506346 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054936 3.612945 1.517824 0.000000 15 C 4.648300 4.115878 2.694937 1.576179 0.000000 16 C 5.027081 5.030184 3.891595 2.589792 1.477062 17 C 5.737466 5.718899 4.986136 3.826821 2.449090 18 C 6.304437 5.854480 5.307239 4.375572 2.812551 19 C 5.799479 4.950667 4.520049 3.903511 2.440595 20 C 4.869293 3.899448 3.187470 2.689088 1.467800 21 C 5.471855 4.787245 2.599107 1.467585 1.586037 22 C 6.607361 6.172971 3.887438 2.619800 2.679881 23 C 8.505726 8.405344 6.089167 4.793029 4.887763 24 C 8.792848 8.376995 6.049973 4.835028 4.714238 25 C 10.190594 9.648029 7.335092 6.190037 5.939839 26 C 11.280831 10.866050 8.499029 7.333464 7.180811 27 C 12.570748 12.058852 9.709661 8.584822 8.346715 28 C 12.874724 12.167458 9.904978 8.852593 8.465637 29 C 11.940601 11.100757 8.933478 7.939710 7.450624 30 C 10.577302 9.797485 7.605007 6.570290 6.121312 31 C 14.269982 13.503947 11.266859 10.247659 9.819861 32 H 1.080236 3.137227 4.463162 4.871249 5.415293 33 H 3.151148 1.079553 2.875935 4.062155 4.426021 34 H 5.111414 5.455370 4.160074 2.758439 2.217991 35 H 7.357915 6.902331 6.352155 5.383925 3.811581 36 H 5.944012 4.883076 2.756833 2.175855 2.211829 37 H 9.280390 9.329732 7.031198 5.733943 5.865834 38 H 11.216991 10.979244 8.583619 7.387433 7.379619 39 H 13.424734 12.994862 10.614509 9.476343 9.296445 40 H 12.362269 11.380589 9.328277 8.420037 7.829754 41 H 9.898648 8.991830 6.910791 5.949483 5.391880 42 H 4.146412 2.666621 1.086123 2.177527 2.913918 43 H 3.904323 3.175802 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781831 2.387771 1.353005 0.000000 20 C 2.439716 2.728370 2.347077 1.338354 0.000000 21 C 2.639225 3.739881 4.070975 3.655342 2.644568 22 C 3.098707 4.144585 4.660777 4.595735 3.858133 23 C 4.749017 5.604999 6.334516 6.635187 6.124405 24 C 4.811387 5.542659 5.966608 6.145826 5.721620 25 C 6.043939 6.588907 6.820156 7.023064 6.761745 26 C 7.161139 7.706992 8.047636 8.346267 8.090303 27 C 8.347425 8.780928 8.986875 9.287724 9.134577 28 C 8.575564 8.889806 8.868591 9.090859 9.046407 29 C 7.677568 7.950180 7.780175 7.900401 7.887798 30 C 6.370696 6.748927 6.679452 6.776567 6.657936 31 C 9.930821 10.168192 10.061407 10.287577 10.318166 32 H 5.552585 6.185617 6.878970 6.532071 5.709918 33 H 5.514316 6.117234 6.007262 4.923602 3.922184 34 H 1.082048 2.112146 3.396917 3.863788 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478094 4.393595 4.389315 3.711925 2.709434 37 H 5.579445 6.380696 7.197285 7.603398 7.135747 38 H 7.264160 7.900904 8.421331 8.772906 8.435989 39 H 9.232940 9.676692 9.953535 10.304671 10.143022 40 H 8.135278 8.303425 7.946529 7.991554 8.076128 41 H 5.778221 6.116127 5.891830 5.864550 5.767071 42 H 4.308446 5.250514 5.277289 4.279119 2.972931 43 H 4.677027 5.874028 6.294268 5.557453 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889247 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093731 4.721150 3.028612 2.508382 1.400587 27 C 7.279500 5.973867 4.409862 3.779599 2.421906 28 C 7.451411 6.309434 5.209330 4.270313 2.794514 29 C 6.492423 5.521799 4.950466 3.765376 2.422025 30 C 5.132780 4.136957 3.768386 2.486258 1.400036 31 C 8.829590 7.727411 6.620466 5.705549 4.229764 32 H 6.297052 7.320483 9.048918 9.455291 10.881063 33 H 5.004233 6.457188 8.793355 8.604240 9.780487 34 H 2.955116 3.066142 4.302758 4.668322 5.993406 35 H 4.916764 5.316845 6.744196 6.290529 6.954557 36 H 1.085129 2.129935 4.480062 3.913374 4.952065 37 H 4.931858 3.482863 1.080094 2.211294 2.943432 38 H 6.288305 4.840440 2.737649 2.738089 2.162679 39 H 8.220289 6.865252 5.071067 4.653252 3.404501 40 H 6.953437 6.157565 5.889790 4.632796 3.404733 41 H 4.484249 3.744119 4.035082 2.678957 2.147580 42 H 2.758804 4.154203 6.486340 6.218798 7.371952 43 H 3.081958 4.118639 6.094773 6.157271 7.448102 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914068 13.229631 13.601008 12.716233 11.343631 33 H 11.051736 12.176304 12.170687 11.035445 9.787395 34 H 6.966138 8.225431 8.627700 7.874494 6.548934 35 H 8.135652 8.953993 8.743172 7.664159 6.696343 36 H 6.254269 7.324228 7.326297 6.256853 4.969267 37 H 2.922793 4.252807 5.282598 5.303604 4.304180 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407723 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612759 9.734912 9.782096 8.715233 7.447424 43 H 8.515112 9.743151 10.027359 9.145576 7.828166 31 32 33 34 35 31 C 0.000000 32 H 15.008769 0.000000 33 H 13.459425 4.166778 0.000000 34 H 10.014446 5.505076 6.080295 0.000000 35 H 9.845667 7.895440 7.002111 4.191046 0.000000 36 H 8.644349 6.866967 4.866061 3.964622 5.170752 37 H 6.622282 9.745364 9.771666 5.007316 7.547386 38 H 4.583020 11.782020 11.258115 6.909675 8.579318 39 H 2.675573 14.046861 13.148572 9.030522 9.907993 40 H 2.676266 13.178783 11.221740 8.456042 7.752558 41 H 4.596075 10.709167 8.915616 6.111931 5.939168 42 H 11.090725 5.195540 2.573253 4.784620 6.269207 43 H 11.391935 4.810913 3.530580 4.754607 7.325203 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591028 2.279964 0.000000 39 H 8.313200 4.706323 2.453947 0.000000 40 H 6.588418 6.321201 4.956458 4.302971 0.000000 41 H 4.192312 4.776087 4.296114 4.955310 2.475529 42 H 2.492070 7.491969 8.824276 10.689299 8.995015 43 H 3.226170 6.971171 8.516632 10.593753 9.603779 41 42 43 41 H 0.000000 42 H 6.655226 0.000000 43 H 7.230276 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257189 0.0643490 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7258688359 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6917251519 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. 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 2151 376. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1767. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1271 224. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001273 -0.000000321 -0.000000128 2 9 -0.000000271 -0.000001778 -0.000000002 3 9 -0.000001094 0.000001187 0.000000041 4 8 0.000001233 0.000000678 -0.000000076 5 1 0.000001288 0.000000778 -0.000000098 6 7 0.000000168 0.000002031 -0.000000098 7 7 0.000000808 0.000001497 -0.000000084 8 7 0.000000282 0.000001783 0.000000018 9 7 0.000000030 -0.000000141 -0.000000011 10 7 -0.000001172 -0.000001909 0.000000084 11 6 0.000000790 0.000001651 0.000000077 12 6 -0.000000006 0.000001977 0.000000042 13 6 0.000000136 0.000001729 0.000000110 14 6 0.000000227 0.000000902 -0.000000058 15 6 -0.000000040 0.000000105 0.000000048 16 6 -0.000000029 -0.000000432 -0.000000044 17 6 -0.000000317 -0.000001026 0.000000016 18 6 -0.000001212 -0.000000831 0.000000131 19 6 -0.000001778 -0.000000138 0.000000109 20 6 -0.000001053 0.000000393 0.000000101 21 6 0.000000031 0.000000528 0.000000041 22 6 0.000000480 0.000000090 -0.000000001 23 6 0.000001341 -0.000000713 -0.000000153 24 6 0.000000423 -0.000000540 -0.000000036 25 6 0.000000153 -0.000000807 -0.000000013 26 6 0.000000637 -0.000001210 -0.000000117 27 6 0.000000272 -0.000001264 0.000000036 28 6 -0.000000544 -0.000001456 0.000000017 29 6 -0.000001068 -0.000001113 0.000000244 30 6 -0.000000668 -0.000000918 0.000000011 31 6 -0.000000803 -0.000001775 -0.000000116 32 1 0.000001154 0.000001469 -0.000000069 33 1 -0.000000663 0.000002410 0.000000115 34 1 0.000000649 -0.000000663 -0.000000093 35 1 -0.000001577 -0.000001441 0.000000139 36 1 -0.000000420 0.000000942 0.000000066 37 1 0.000001631 -0.000001085 -0.000000153 38 1 0.000001201 -0.000001302 -0.000000130 39 1 0.000000618 -0.000001765 -0.000000098 40 1 -0.000001609 -0.000001036 0.000000095 41 1 -0.000000993 -0.000000505 0.000000031 42 1 -0.000000298 0.000001968 0.000000055 43 1 0.000000793 0.000002051 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002410 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 0.000000191 RMS 0.000000057 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 22 103 DE= -1.96D-11 DEPred=-2.70D-12 R= 7.24D+00 Trust test= 7.24D+00 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00130 0.00249 0.00318 0.01033 0.01088 Eigenvalues --- 0.01222 0.01439 0.01513 0.01603 0.01808 Eigenvalues --- 0.01891 0.01914 0.02010 0.02056 0.02094 Eigenvalues --- 0.02104 0.02152 0.02159 0.02185 0.02190 Eigenvalues --- 0.02206 0.02211 0.02228 0.02282 0.02371 Eigenvalues --- 0.02479 0.02524 0.02536 0.02635 0.02772 Eigenvalues --- 0.02959 0.03355 0.04822 0.05317 0.05435 Eigenvalues --- 0.05730 0.06431 0.06543 0.07091 0.07278 Eigenvalues --- 0.07800 0.08341 0.09101 0.10321 0.12302 Eigenvalues --- 0.13165 0.15142 0.15457 0.15888 0.15962 Eigenvalues --- 0.16001 0.16003 0.16010 0.16026 0.16146 Eigenvalues --- 0.16627 0.17739 0.18685 0.20237 0.21005 Eigenvalues --- 0.21671 0.22099 0.22741 0.22999 0.23770 Eigenvalues --- 0.23912 0.24408 0.24623 0.24937 0.25008 Eigenvalues --- 0.25051 0.25620 0.25960 0.26018 0.27900 Eigenvalues --- 0.29194 0.29850 0.30552 0.31204 0.32044 Eigenvalues --- 0.32834 0.33425 0.34251 0.34876 0.34948 Eigenvalues --- 0.35069 0.35171 0.35300 0.35333 0.35398 Eigenvalues --- 0.35423 0.35505 0.35625 0.35687 0.35794 Eigenvalues --- 0.35983 0.36059 0.36269 0.40610 0.41379 Eigenvalues --- 0.42377 0.42541 0.43851 0.45834 0.46407 Eigenvalues --- 0.46674 0.47912 0.48645 0.48876 0.49965 Eigenvalues --- 0.50423 0.51133 0.52097 0.52713 0.53305 Eigenvalues --- 0.55634 0.56787 0.57424 0.58411 0.62224 Eigenvalues --- 0.64628 0.67645 1.28120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-6.27950793D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.30260031D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 -0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 -0.00000 0.00000 -0.00001 -0.00001 2.97854 R22 2.77333 0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 -0.00000 0.00000 0.00000 0.00000 2.79125 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99717 -0.00000 0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 -0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 0.00000 -0.00000 -0.00000 2.27728 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 -0.00000 0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92440 A16 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 -0.00000 -0.00000 2.00804 A24 2.11435 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 0.00000 -0.00000 -0.00000 1.95271 A29 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07615 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 0.00000 0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 -0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00001 0.00001 2.11886 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 0.00000 -0.00001 -0.00001 2.10809 A44 2.19298 -0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 -0.00000 0.00000 0.00000 0.00000 1.94661 A49 1.99233 0.00000 0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 -0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 -0.00000 0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07706 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09703 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 -0.00000 -0.00000 3.12291 D5 -0.84933 -0.00000 0.00000 -0.00003 -0.00003 -0.84936 D6 1.68033 0.00000 0.00000 -0.00002 -0.00002 1.68030 D7 2.90251 0.00000 0.00000 -0.00002 -0.00002 2.90249 D8 -0.00796 -0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 0.00001 0.00001 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 -0.00001 -0.00001 -3.11982 D19 0.01967 -0.00000 0.00000 -0.00002 -0.00002 0.01965 D20 -0.84167 0.00000 0.00000 0.00004 0.00004 -0.84163 D21 -2.99533 0.00000 0.00000 0.00004 0.00004 -2.99529 D22 1.21492 0.00000 0.00000 0.00004 0.00004 1.21496 D23 2.27161 0.00000 0.00000 0.00005 0.00005 2.27166 D24 0.11795 0.00000 0.00000 0.00006 0.00006 0.11801 D25 -1.95499 0.00000 0.00000 0.00006 0.00006 -1.95494 D26 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 -0.00000 0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17678 0.00000 0.00000 0.00001 0.00001 1.17678 D31 -1.31005 0.00000 0.00000 0.00000 0.00000 -1.31005 D32 -2.61581 -0.00000 0.00000 -0.00000 -0.00000 -2.61581 D33 -2.99542 0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80094 0.00000 0.00000 -0.00000 -0.00000 0.80093 D35 -0.50482 0.00000 0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89807 0.00000 0.00000 0.00000 0.00000 -0.89806 D37 2.89829 0.00000 0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 0.00000 0.00000 -0.00000 -0.00000 1.59253 D39 -0.03306 0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 0.00000 0.00000 0.00001 0.00001 2.44363 D42 -0.10715 0.00000 0.00000 0.00000 0.00000 -0.10715 D43 0.08074 -0.00000 0.00000 -0.00001 -0.00001 0.08073 D44 2.67714 0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 0.00000 0.00000 0.00000 0.00000 0.19781 D47 -2.87880 -0.00000 0.00000 -0.00002 -0.00002 -2.87881 D48 0.27920 -0.00000 0.00000 -0.00001 -0.00001 0.27919 D49 -0.25760 -0.00000 0.00000 -0.00001 -0.00001 -0.25761 D50 2.90040 0.00000 0.00000 -0.00001 -0.00001 2.90039 D51 2.30481 -0.00000 0.00000 -0.00002 -0.00002 2.30479 D52 -0.82038 -0.00000 0.00000 -0.00002 -0.00002 -0.82039 D53 0.02712 -0.00000 0.00000 0.00002 0.00002 0.02715 D54 3.06911 0.00000 0.00000 0.00002 0.00002 3.06913 D55 -2.54457 0.00000 0.00000 0.00002 0.00002 -2.54455 D56 0.49742 0.00000 0.00000 0.00001 0.00001 0.49743 D57 1.18260 0.00000 0.00000 0.00003 0.00003 1.18263 D58 -2.05860 0.00000 0.00000 0.00002 0.00002 -2.05857 D59 -0.23421 -0.00000 0.00000 0.00001 0.00001 -0.23420 D60 -2.57215 0.00000 0.00000 0.00001 0.00001 -2.57214 D61 2.28111 -0.00000 0.00000 -0.00000 -0.00000 2.28111 D62 -0.05682 -0.00000 0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12940 D64 -0.20668 -0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00000 -0.00000 2.91832 D67 -2.84725 -0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46482 0.00000 0.00000 0.00001 0.00001 0.46482 D69 0.48524 0.00000 0.00000 0.00001 0.00001 0.48525 D70 -2.48588 0.00000 0.00000 0.00001 0.00001 -2.48588 D71 -0.25182 -0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 0.00000 -0.00001 -0.00001 2.70798 D73 2.79025 0.00000 0.00000 -0.00001 -0.00001 2.79023 D74 -0.24871 -0.00000 0.00000 -0.00001 -0.00001 -0.24872 D75 -0.05475 0.00000 0.00000 0.00001 0.00001 -0.05474 D76 3.07017 0.00000 0.00000 0.00001 0.00001 3.07018 D77 1.28106 0.00000 0.00000 0.00001 0.00001 1.28106 D78 -1.87721 0.00000 0.00000 0.00001 0.00001 -1.87720 D79 -2.67219 -0.00000 0.00000 0.00001 0.00001 -2.67218 D80 0.45273 0.00000 0.00000 0.00001 0.00001 0.45274 D81 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 0.00000 -0.00001 -0.00001 3.13898 D83 -3.12191 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 -0.00000 0.00000 -0.00000 -0.00000 0.00956 D85 -2.95251 -0.00000 0.00000 -0.00001 -0.00001 -2.95252 D86 0.18965 0.00000 0.00000 -0.00001 -0.00001 0.18965 D87 0.19963 0.00000 0.00000 -0.00001 -0.00001 0.19962 D88 -2.94139 0.00000 0.00000 -0.00000 -0.00000 -2.94140 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13206 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02180 D91 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 -0.00000 0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 -0.00000 0.00000 -0.00000 -0.00000 3.13405 D94 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D102 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D105 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.944647D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721863 5.243738 7.310641 2 9 0 -1.084186 8.017489 3.886696 3 9 0 3.937991 9.708396 4.055835 4 8 0 3.114092 5.633782 4.849449 5 1 0 3.284103 5.418558 3.910697 6 7 0 5.213049 7.482197 0.928318 7 7 0 4.354697 6.046562 2.436299 8 7 0 4.959635 7.083857 3.063262 9 7 0 2.065450 7.505607 8.473204 10 7 0 -0.534463 9.408752 15.376947 11 6 0 4.530738 6.334543 1.159198 12 6 0 5.460337 7.926951 2.149602 13 6 0 4.959981 7.156825 4.514371 14 6 0 3.561071 6.918529 5.052939 15 6 0 2.448760 8.030802 4.953235 16 6 0 1.090571 7.559644 4.614047 17 6 0 0.150189 8.435723 4.211174 18 6 0 0.392208 9.854532 4.357382 19 6 0 1.681717 10.263489 4.334169 20 6 0 2.691176 9.395233 4.469497 21 6 0 3.116232 7.540159 6.305738 22 6 0 2.335016 6.873577 7.367702 23 6 0 1.062647 5.467357 8.877219 24 6 0 1.343746 6.721191 9.345029 25 6 0 0.941895 7.282060 10.649755 26 6 0 0.408233 6.470595 11.658900 27 6 0 0.024759 7.012439 12.875018 28 6 0 0.177348 8.385457 13.100733 29 6 0 0.716024 9.205967 12.103635 30 6 0 1.093897 8.652890 10.890211 31 6 0 -0.216239 8.951397 14.359600 32 1 0 4.154003 5.693341 0.375719 33 1 0 5.984012 8.833235 2.413895 34 1 0 0.855409 6.507579 4.707242 35 1 0 -0.445339 10.491058 4.637884 36 1 0 3.761074 8.313010 6.711183 37 1 0 0.503715 4.675686 9.354142 38 1 0 0.298433 5.402894 11.505249 39 1 0 -0.386155 6.376953 13.651037 40 1 0 0.834843 10.268843 12.280668 41 1 0 1.511445 9.282087 10.113466 42 1 0 5.357496 8.124328 4.806917 43 1 0 5.603529 6.368683 4.913096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224080 0.000000 3 F 5.952996 5.301889 0.000000 4 O 2.854454 4.922854 4.232152 0.000000 5 H 3.745768 5.083007 4.341813 0.977998 0.000000 6 N 7.611382 6.978087 4.045132 4.816380 4.107800 7 N 5.597818 5.964030 4.025614 2.744591 1.927281 8 N 5.648844 6.170695 2.986161 2.949442 2.509736 9 N 2.566253 5.587332 5.279379 4.211292 5.163076 10 N 9.354338 11.587221 12.176215 11.763953 12.727057 11 C 6.849810 6.465209 4.486061 4.014461 3.156560 12 C 6.914633 6.771740 3.020729 4.248842 3.758921 13 C 4.686623 6.137318 2.786617 2.416452 2.488887 14 C 3.359290 4.913883 2.986578 1.375417 1.905608 15 C 3.722025 3.690445 2.416083 2.489807 2.934024 16 C 3.610204 2.338424 3.610614 2.803390 3.144921 17 C 4.718647 1.343088 3.998909 4.128316 4.360618 18 C 5.634638 2.403332 3.561582 5.046336 5.314174 19 C 5.836001 3.590956 2.340164 4.873540 5.120578 20 C 5.123141 4.060934 1.350458 3.804173 4.059281 21 C 2.868388 4.870638 3.230882 2.398970 3.203996 22 C 1.742294 5.011674 4.644803 2.913014 3.868944 23 C 1.714274 6.001448 7.035607 4.523169 5.440918 24 C 2.542552 6.112989 6.605231 4.952457 5.915556 25 C 3.989083 7.098227 7.638290 6.409276 7.373838 26 C 4.705120 8.063953 8.986053 7.374995 8.331390 27 C 6.080358 9.112069 10.017962 8.709445 9.670720 28 C 6.766172 9.307273 9.884472 9.180407 10.144514 29 C 6.299505 8.495370 8.683352 8.434125 9.384228 30 C 4.982969 7.361861 7.477410 7.048901 7.998220 31 C 8.196999 10.550224 11.135451 10.608518 11.572075 32 H 7.362785 6.720658 5.450742 4.593389 3.650795 33 H 7.418122 7.265948 2.765515 4.940127 4.603253 34 H 3.020881 2.591361 4.491311 2.425983 2.778310 35 H 6.274932 2.662884 4.490537 6.025566 6.337807 36 H 3.733385 5.616190 3.004875 3.326094 4.055622 37 H 2.445907 6.601670 8.074310 5.293797 6.157395 38 H 4.432405 8.172521 9.342243 7.230555 8.160374 39 H 6.777059 9.925772 11.039232 9.501157 10.452920 40 H 7.123177 8.900001 8.808604 9.049961 9.979006 41 H 4.920199 6.863611 6.539477 6.602157 7.519542 42 H 5.271078 6.507956 2.255747 3.352236 3.524679 43 H 4.699048 6.964020 3.829177 2.596425 2.699496 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175159 6.619191 6.149931 0.000000 10 N 15.668707 14.236172 13.682729 7.618608 0.000000 11 C 1.354978 1.320950 2.090666 7.806646 15.402968 12 C 1.323061 2.200113 1.340256 7.189626 14.597809 13 C 3.609666 2.432578 1.452943 4.916535 12.379647 14 C 4.478756 2.870013 2.437648 3.778856 11.382432 15 C 4.913473 3.728911 3.282254 3.579516 10.929416 16 C 5.530409 4.205535 4.195350 3.980754 11.040832 17 C 6.108921 5.151327 5.126013 4.764267 11.228982 18 C 6.373928 5.821728 5.496614 5.025651 11.067441 19 C 5.639655 5.341274 4.740253 4.988464 11.295353 20 C 4.749684 4.256148 3.530702 4.471229 11.374418 21 C 5.772057 4.328647 3.757658 2.408993 9.955202 22 C 7.079488 5.392754 5.045893 1.301639 8.877446 23 C 9.190780 7.256620 7.183431 2.307229 7.767356 24 C 9.294711 7.566473 7.257188 1.377042 6.865471 25 C 10.620223 8.979674 8.586989 2.459619 5.389694 26 C 11.800635 10.040456 9.745580 3.737148 4.831699 27 C 13.033137 11.342316 10.983107 4.876843 3.509230 28 C 13.203857 11.689775 11.194429 5.074750 2.595180 29 C 12.168908 10.801814 10.209796 4.229918 3.509902 30 C 10.843304 9.428382 8.869437 2.846418 4.832565 31 C 14.561423 13.095673 12.565215 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556613 16.150011 33 H 2.150959 3.228113 2.128696 7.337094 14.521104 34 H 5.849716 4.196992 4.458636 4.079550 11.144108 35 H 7.404829 6.902237 6.580440 5.470526 10.793832 36 H 6.019967 4.874814 4.031711 2.575220 9.733846 37 H 10.052305 8.035293 8.076489 3.350152 7.730065 38 H 11.846874 9.955574 9.788748 4.091094 5.632998 39 H 13.944182 12.180114 11.881841 5.839022 3.491786 40 H 12.482385 11.275134 10.588607 4.862782 3.493093 41 H 10.065208 8.802931 8.150313 2.480577 5.648541 42 H 3.934047 3.307952 2.069107 4.966089 12.169243 43 H 4.155820 2.792465 2.085176 5.146355 12.506365 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481032 2.536846 0.000000 14 C 4.054937 3.612962 1.517824 0.000000 15 C 4.648295 4.115913 2.694934 1.576175 0.000000 16 C 5.027087 5.030234 3.891598 2.589793 1.477063 17 C 5.737485 5.718969 4.986142 3.826822 2.449091 18 C 6.304454 5.854553 5.307242 4.375569 2.812550 19 C 5.799481 4.950728 4.520050 3.903506 2.440592 20 C 4.869281 3.899489 3.187470 2.689086 1.467801 21 C 5.471856 4.787264 2.599106 1.467587 1.586036 22 C 6.607365 6.172989 3.887437 2.619801 2.679880 23 C 8.505734 8.405362 6.089167 4.793030 4.887761 24 C 8.792852 8.377013 6.049974 4.835029 4.714233 25 C 10.190596 9.648047 7.335096 6.190039 5.939831 26 C 11.280838 10.866070 8.499036 7.333468 7.180803 27 C 12.570753 12.058872 9.709669 8.584826 8.346705 28 C 12.874724 12.167476 9.904985 8.852595 8.465625 29 C 11.940596 11.100773 8.933481 7.939709 7.450611 30 C 10.577298 9.797501 7.605008 6.570289 6.121301 31 C 14.269980 13.503965 11.266866 10.247661 9.819848 32 H 1.080236 3.137226 4.463164 4.871247 5.415278 33 H 3.151148 1.079554 2.875933 4.062179 4.426077 34 H 5.111419 5.455411 4.160076 2.758441 2.217992 35 H 7.357936 6.902406 6.352154 5.383917 3.811577 36 H 5.944010 4.883089 2.756832 2.175856 2.211829 37 H 9.280400 9.329750 7.031198 5.733944 5.865832 38 H 11.217003 10.979265 8.583628 7.387439 7.379613 39 H 13.424741 12.994882 10.614519 9.476348 9.296435 40 H 12.362259 11.380604 9.328279 8.420035 7.829740 41 H 9.898639 8.991844 6.910789 5.949479 5.391869 42 H 4.146410 2.666619 1.086123 2.177527 2.913915 43 H 3.904330 3.175784 1.092841 2.119792 3.566064 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781827 2.387768 1.353004 0.000000 20 C 2.439716 2.728370 2.347079 1.338353 0.000000 21 C 2.639223 3.739872 4.070960 3.655330 2.644570 22 C 3.098701 4.144567 4.660753 4.595718 3.858133 23 C 4.749008 5.604976 6.334486 6.635166 6.124404 24 C 4.811371 5.542623 5.966562 6.145797 5.721615 25 C 6.043917 6.588859 6.820096 7.023025 6.761735 26 C 7.161115 7.706941 8.047573 8.346226 8.090293 27 C 8.347396 8.780869 8.986802 9.287677 9.134564 28 C 8.575534 8.889742 8.868513 9.090807 9.046392 29 C 7.677539 7.950119 7.780098 7.900350 7.887782 30 C 6.370670 6.748872 6.679383 6.776522 6.657923 31 C 9.930787 10.168124 10.061323 10.287522 10.318149 32 H 5.552579 6.185621 6.878972 6.532058 5.709894 33 H 5.514387 6.117330 6.007367 4.923699 3.922259 34 H 1.082048 2.112146 3.396918 3.863784 3.430030 35 H 3.309498 2.182003 1.088730 2.160648 3.326697 36 H 3.478092 4.393585 4.389296 3.711912 2.709436 37 H 5.579437 6.380672 7.197255 7.603378 7.135745 38 H 7.264140 7.900858 8.421275 8.772870 8.435982 39 H 9.232912 9.676632 9.953462 10.304624 10.143009 40 H 8.135246 8.303361 7.946448 7.991500 8.076110 41 H 5.778196 6.116077 5.891764 5.864505 5.767057 42 H 4.308447 5.250517 5.277289 4.279118 2.972931 43 H 4.677029 5.874033 6.294269 5.557452 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093732 4.721151 3.028612 2.508382 1.400587 27 C 7.279501 5.973868 4.409862 3.779599 2.421906 28 C 7.451411 6.309434 5.209331 4.270313 2.794514 29 C 6.492421 5.521798 4.950466 3.765376 2.422025 30 C 5.132777 4.136956 3.768386 2.486257 1.400035 31 C 8.829590 7.727411 6.620467 5.705550 4.229765 32 H 6.297050 7.320485 9.048926 9.455292 10.881061 33 H 5.004263 6.457215 8.793380 8.604268 9.780515 34 H 2.955120 3.066144 4.302756 4.668315 5.993393 35 H 4.916740 5.316808 6.744150 6.290464 6.954471 36 H 1.085129 2.129935 4.480062 3.913376 4.952068 37 H 4.931858 3.482863 1.080094 2.211294 2.943433 38 H 6.288308 4.840442 2.737649 2.738090 2.162679 39 H 8.220290 6.865253 5.071068 4.653252 3.404501 40 H 6.953434 6.157564 5.889790 4.632796 3.404733 41 H 4.484244 3.744117 4.035082 2.678956 2.147580 42 H 2.758801 4.154201 6.486338 6.218798 7.371954 43 H 3.081956 4.118638 6.094774 6.157276 7.448110 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425787 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914071 13.229632 13.601002 12.716221 11.343621 33 H 11.051764 12.176333 12.170717 11.035474 9.787424 34 H 6.966123 8.225413 8.627680 7.874475 6.548919 35 H 8.135562 8.953890 8.743060 7.664050 6.696245 36 H 6.254273 7.324233 7.326301 6.256856 4.969268 37 H 2.922794 4.252808 5.282599 5.303606 4.304181 38 H 1.084274 2.131150 3.384658 3.872443 3.401986 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612764 9.734918 9.782101 8.715234 7.447424 43 H 8.515125 9.743167 10.027373 9.145586 7.828173 31 32 33 34 35 31 C 0.000000 32 H 15.008760 0.000000 33 H 13.459456 4.166777 0.000000 34 H 10.014424 5.505071 6.080353 0.000000 35 H 9.845547 7.895448 7.002219 4.191046 0.000000 36 H 8.644353 6.866962 4.866084 3.964624 5.170722 37 H 6.622284 9.745374 9.771689 5.007314 7.547340 38 H 4.583021 11.782030 11.258142 6.909663 8.579237 39 H 2.675573 14.046865 13.148600 9.030504 9.907889 40 H 2.676266 13.178766 11.221770 8.456022 7.752444 41 H 4.596075 10.709152 8.915644 6.111917 5.939075 42 H 11.090732 5.195538 2.573252 4.784622 6.269201 43 H 11.391951 4.810925 3.530551 4.754609 7.325198 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591034 2.279963 0.000000 39 H 8.313206 4.706323 2.453947 0.000000 40 H 6.588420 6.321202 4.956457 4.302970 0.000000 41 H 4.192311 4.776088 4.296114 4.955309 2.475529 42 H 2.492066 7.491968 8.824284 10.689308 8.995015 43 H 3.226169 6.971171 8.516647 10.593771 9.603788 41 42 43 41 H 0.000000 42 H 6.655222 0.000000 43 H 7.230278 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257197 0.0643491 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7264231084 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6922794130 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000035 -0.000026 0.000018 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1448. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2661 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3000. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2150 374. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001356 -0.000000356 -0.000000038 2 9 -0.000000218 -0.000001715 -0.000000060 3 9 -0.000001239 0.000001054 0.000000137 4 8 0.000001106 0.000000698 -0.000000416 5 1 0.000001279 0.000000820 0.000000233 6 7 0.000000212 0.000002180 -0.000000125 7 7 0.000001107 0.000001348 -0.000000010 8 7 0.000000490 0.000001795 -0.000000071 9 7 0.000000087 0.000000047 0.000000064 10 7 -0.000001185 -0.000001820 0.000000255 11 6 0.000000676 0.000001524 0.000000100 12 6 -0.000000468 0.000002301 0.000000032 13 6 0.000000420 0.000001891 -0.000000117 14 6 0.000000350 0.000000354 0.000000141 15 6 -0.000000207 0.000000634 -0.000000178 16 6 0.000000058 -0.000000464 0.000000100 17 6 -0.000000589 -0.000001227 0.000000090 18 6 -0.000001475 -0.000000795 0.000000020 19 6 -0.000001298 0.000000067 0.000000041 20 6 -0.000000933 0.000000031 0.000000310 21 6 0.000000308 0.000000748 -0.000000165 22 6 0.000000217 0.000000056 -0.000000068 23 6 0.000001066 -0.000000792 -0.000000164 24 6 0.000000535 -0.000000661 -0.000000044 25 6 0.000000092 -0.000000909 -0.000000067 26 6 0.000000541 -0.000001412 -0.000000051 27 6 0.000000171 -0.000001676 0.000000092 28 6 -0.000000524 -0.000001348 0.000000037 29 6 -0.000000916 -0.000000830 -0.000000007 30 6 -0.000000628 -0.000000660 0.000000077 31 6 -0.000000762 -0.000001922 -0.000000269 32 1 0.000001194 0.000001419 0.000000017 33 1 -0.000000675 0.000002348 0.000000176 34 1 0.000000697 -0.000000611 -0.000000073 35 1 -0.000001683 -0.000001442 0.000000047 36 1 -0.000000442 0.000000834 0.000000061 37 1 0.000001703 -0.000001001 -0.000000185 38 1 0.000001204 -0.000001170 -0.000000076 39 1 0.000000658 -0.000001769 -0.000000150 40 1 -0.000001568 -0.000001061 0.000000075 41 1 -0.000001034 -0.000000529 0.000000138 42 1 -0.000000286 0.000001861 0.000000052 43 1 0.000000599 0.000002162 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002348 RMS 0.000000908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000100 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 22 104 DE= 6.28D-11 DEPred=-2.94D-11 R=-2.13D+00 Trust test=-2.13D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00153 0.00192 0.00318 0.01026 0.01088 Eigenvalues --- 0.01235 0.01409 0.01531 0.01607 0.01809 Eigenvalues --- 0.01891 0.01904 0.02010 0.02044 0.02098 Eigenvalues --- 0.02102 0.02151 0.02159 0.02165 0.02191 Eigenvalues --- 0.02206 0.02212 0.02227 0.02282 0.02402 Eigenvalues --- 0.02479 0.02524 0.02573 0.02624 0.02813 Eigenvalues --- 0.02880 0.03346 0.04870 0.05340 0.05519 Eigenvalues --- 0.05734 0.06408 0.06529 0.07118 0.07269 Eigenvalues --- 0.07848 0.08384 0.09127 0.10335 0.12376 Eigenvalues --- 0.13064 0.15284 0.15772 0.15913 0.15965 Eigenvalues --- 0.16001 0.16006 0.16009 0.16028 0.16147 Eigenvalues --- 0.16634 0.17795 0.18675 0.20231 0.21041 Eigenvalues --- 0.22014 0.22474 0.22797 0.22996 0.23882 Eigenvalues --- 0.23896 0.24409 0.24668 0.24936 0.25010 Eigenvalues --- 0.25125 0.25626 0.25901 0.26017 0.28002 Eigenvalues --- 0.29021 0.30258 0.30486 0.31335 0.32279 Eigenvalues --- 0.32848 0.33342 0.34364 0.34888 0.35015 Eigenvalues --- 0.35123 0.35167 0.35294 0.35389 0.35401 Eigenvalues --- 0.35431 0.35488 0.35599 0.35692 0.35800 Eigenvalues --- 0.35989 0.36054 0.36492 0.40554 0.41639 Eigenvalues --- 0.42393 0.42561 0.43986 0.45828 0.46645 Eigenvalues --- 0.46705 0.47915 0.48334 0.48918 0.50355 Eigenvalues --- 0.50722 0.51199 0.52119 0.52801 0.53431 Eigenvalues --- 0.55827 0.56769 0.57314 0.58407 0.62175 Eigenvalues --- 0.64675 0.67355 1.28442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.44725775D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43064 0.56936 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 -0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 -0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 0.00000 -0.00000 0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 -0.00000 -0.00000 2.05248 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97854 -0.00000 0.00000 -0.00000 0.00000 2.97854 R22 2.77334 -0.00000 -0.00000 0.00000 -0.00000 2.77334 R23 2.79125 -0.00000 -0.00000 0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 0.00000 -0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 -0.00000 0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 -0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 -0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 0.00000 -0.00000 0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 -0.00000 0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27728 0.00000 0.00000 0.00000 0.00000 2.27728 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 0.00000 0.00000 -0.00000 0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 -0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92440 -0.00000 -0.00000 0.00000 -0.00000 1.92440 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 0.00000 -0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 0.00000 1.96232 A19 1.87555 0.00000 -0.00000 0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 -0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 -0.00000 0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 -0.00000 -0.00000 2.11435 A25 2.11269 -0.00000 0.00000 -0.00000 0.00000 2.11269 A26 2.02454 0.00000 -0.00000 0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 0.00000 0.00000 2.16552 A28 1.95271 0.00000 0.00000 -0.00000 0.00000 1.95272 A29 2.07615 0.00000 0.00000 -0.00000 0.00000 2.07615 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A32 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 -0.00000 0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 -0.00000 0.00000 -0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 0.00000 -0.00000 2.06090 A39 2.16626 0.00000 -0.00000 0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 -0.00000 0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 -0.00000 0.00000 -0.00000 2.05895 A42 2.11175 0.00000 -0.00000 0.00000 -0.00000 2.11175 A43 2.10809 0.00000 0.00000 -0.00000 0.00000 2.10810 A44 2.19298 0.00000 -0.00000 0.00000 -0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 0.00000 -0.00000 2.02696 A46 2.12945 0.00000 0.00000 -0.00000 0.00000 2.12945 A47 1.92664 -0.00000 -0.00000 0.00000 -0.00000 1.92664 A48 1.94661 -0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 0.00000 -0.00000 0.00000 -0.00000 1.93177 A53 2.10238 -0.00000 0.00000 -0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 -0.00000 0.00000 -0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 -0.00000 0.00000 2.08788 A60 2.07705 0.00000 0.00000 -0.00000 0.00000 2.07706 A61 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09703 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 0.00000 0.00000 -0.00000 0.00000 2.09940 A73 2.10770 0.00000 -0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 -0.00000 0.00000 -0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 0.00000 -0.00000 0.00000 3.12291 D5 -0.84936 0.00000 0.00001 0.00000 0.00002 -0.84934 D6 1.68030 -0.00000 0.00001 0.00000 0.00001 1.68032 D7 2.90249 0.00000 0.00001 0.00000 0.00001 2.90251 D8 -0.00796 -0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11802 -0.00000 -0.00001 -0.00000 -0.00001 3.11802 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11982 0.00000 0.00001 0.00000 0.00001 -3.11981 D19 0.01965 0.00000 0.00001 0.00000 0.00001 0.01966 D20 -0.84163 -0.00000 -0.00002 -0.00000 -0.00002 -0.84165 D21 -2.99529 -0.00000 -0.00002 -0.00000 -0.00002 -2.99531 D22 1.21496 -0.00000 -0.00002 -0.00000 -0.00002 1.21493 D23 2.27166 -0.00000 -0.00003 -0.00000 -0.00003 2.27163 D24 0.11801 -0.00000 -0.00003 -0.00000 -0.00004 0.11797 D25 -1.95494 -0.00000 -0.00003 -0.00000 -0.00004 -1.95497 D26 -0.00365 0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 -0.00000 0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 -0.00000 -0.00000 -0.00000 1.17678 D31 -1.31005 -0.00000 -0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61581 0.00000 0.00000 -0.00000 -0.00000 -2.61581 D33 -2.99542 -0.00000 -0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 -0.00000 -0.00000 0.80093 D35 -0.50483 0.00000 0.00000 -0.00000 0.00000 -0.50483 D36 -0.89806 -0.00000 -0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 0.00000 0.00000 -0.00000 -0.00000 1.59253 D39 -0.03306 -0.00000 -0.00000 0.00000 -0.00000 -0.03306 D40 -2.58384 -0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44363 0.00000 -0.00000 0.00000 -0.00000 2.44363 D42 -0.10715 0.00000 -0.00000 -0.00000 -0.00000 -0.10715 D43 0.08073 -0.00000 0.00000 -0.00000 0.00000 0.08073 D44 2.67714 -0.00000 0.00000 -0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 -0.00000 -0.00000 -2.39860 D46 0.19781 -0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87881 0.00000 0.00001 -0.00000 0.00001 -2.87881 D48 0.27919 0.00000 0.00001 -0.00000 0.00000 0.27919 D49 -0.25761 0.00000 0.00001 -0.00000 0.00001 -0.25761 D50 2.90039 -0.00000 0.00001 -0.00000 0.00000 2.90040 D51 2.30479 0.00000 0.00001 -0.00000 0.00001 2.30480 D52 -0.82039 0.00000 0.00001 -0.00000 0.00001 -0.82039 D53 0.02715 0.00000 -0.00001 0.00000 -0.00001 0.02714 D54 3.06913 -0.00000 -0.00001 0.00000 -0.00001 3.06912 D55 -2.54455 0.00000 -0.00001 0.00000 -0.00001 -2.54456 D56 0.49743 -0.00000 -0.00001 0.00000 -0.00001 0.49743 D57 1.18263 -0.00000 -0.00002 0.00000 -0.00001 1.18262 D58 -2.05857 -0.00000 -0.00001 0.00000 -0.00001 -2.05858 D59 -0.23420 0.00000 -0.00000 0.00000 -0.00000 -0.23421 D60 -2.57214 -0.00000 -0.00000 0.00000 -0.00000 -2.57214 D61 2.28111 0.00000 0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 0.00000 -0.00000 0.00000 -0.05683 D63 3.12940 -0.00000 -0.00000 0.00000 -0.00000 3.12940 D64 -0.20668 0.00000 -0.00000 0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91832 0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 0.00000 -0.00000 -2.84724 D68 0.46482 0.00000 -0.00000 0.00000 -0.00000 0.46482 D69 0.48525 -0.00000 -0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 -0.00000 0.00000 2.70798 D73 2.79023 -0.00000 0.00001 -0.00000 0.00000 2.79024 D74 -0.24872 0.00000 0.00000 -0.00000 0.00000 -0.24872 D75 -0.05474 -0.00000 -0.00001 -0.00000 -0.00001 -0.05475 D76 3.07018 -0.00000 -0.00001 -0.00000 -0.00001 3.07018 D77 1.28106 -0.00000 -0.00000 -0.00000 -0.00001 1.28106 D78 -1.87720 -0.00000 -0.00001 -0.00000 -0.00001 -1.87720 D79 -2.67218 -0.00000 -0.00000 -0.00000 -0.00001 -2.67219 D80 0.45274 -0.00000 -0.00001 -0.00000 -0.00001 0.45274 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 -0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 0.00000 -0.00000 -3.12191 D84 0.00956 0.00000 0.00000 -0.00000 0.00000 0.00956 D85 -2.95252 -0.00000 0.00001 -0.00000 0.00000 -2.95252 D86 0.18965 -0.00000 0.00000 -0.00000 0.00000 0.18965 D87 0.19962 -0.00000 0.00000 -0.00000 0.00000 0.19962 D88 -2.94140 -0.00000 0.00000 -0.00000 0.00000 -2.94140 D89 -3.13206 -0.00000 -0.00000 0.00000 -0.00000 -3.13206 D90 0.02180 -0.00000 -0.00000 -0.00000 -0.00000 0.02180 D91 0.00896 -0.00000 -0.00000 0.00000 -0.00000 0.00896 D92 -3.12037 0.00000 0.00000 -0.00000 0.00000 -3.12037 D93 3.13405 0.00000 0.00000 -0.00000 0.00000 3.13405 D94 -0.00636 0.00000 0.00000 -0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 -0.00000 0.00000 -0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 -0.00000 0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 0.00000 -0.00000 -0.01066 D101 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D102 -3.13976 0.00000 0.00000 -0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D104 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D105 0.00335 -0.00000 -0.00000 0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 0.00000 -0.00000 -0.00000 0.00149 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 0.000017 0.000004 NO Predicted change in Energy=-3.956608D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721845 5.243746 7.310636 2 9 0 -1.084178 8.017489 3.886665 3 9 0 3.937998 9.708401 4.055851 4 8 0 3.114091 5.633786 4.849451 5 1 0 3.284116 5.418554 3.910704 6 7 0 5.213029 7.482199 0.928323 7 7 0 4.354726 6.046541 2.436311 8 7 0 4.959638 7.083855 3.063269 9 7 0 2.065445 7.505610 8.473204 10 7 0 -0.534438 9.408740 15.376963 11 6 0 4.530751 6.334525 1.159209 12 6 0 5.460310 7.926962 2.149604 13 6 0 4.959981 7.156827 4.514378 14 6 0 3.561070 6.918531 5.052943 15 6 0 2.448758 8.030806 4.953233 16 6 0 1.090572 7.559647 4.614037 17 6 0 0.150193 8.435724 4.211152 18 6 0 0.392210 9.854533 4.357355 19 6 0 1.681720 10.263493 4.334154 20 6 0 2.691177 9.395236 4.469497 21 6 0 3.116226 7.540163 6.305738 22 6 0 2.335007 6.873582 7.367700 23 6 0 1.062631 5.467364 8.877214 24 6 0 1.343737 6.721194 9.345028 25 6 0 0.941892 7.282061 10.649757 26 6 0 0.408231 6.470594 11.658901 27 6 0 0.024764 7.012434 12.875022 28 6 0 0.177358 8.385451 13.100741 29 6 0 0.716033 9.205964 12.103645 30 6 0 1.093900 8.652890 10.890217 31 6 0 -0.216221 8.951387 14.359613 32 1 0 4.154030 5.693310 0.375733 33 1 0 5.983961 8.833261 2.413893 34 1 0 0.855410 6.507582 4.707234 35 1 0 -0.445341 10.491061 4.637842 36 1 0 3.761066 8.313014 6.711185 37 1 0 0.503695 4.675695 9.354135 38 1 0 0.298427 5.402894 11.505247 39 1 0 -0.386148 6.376947 13.651040 40 1 0 0.834857 10.268838 12.280681 41 1 0 1.511446 9.282088 10.113473 42 1 0 5.357495 8.124331 4.806922 43 1 0 5.603528 6.368687 4.913106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224078 0.000000 3 F 5.952991 5.301892 0.000000 4 O 2.854454 4.922851 4.232152 0.000000 5 H 3.745769 5.083014 4.341822 0.977998 0.000000 6 N 7.611369 6.978046 4.045135 4.816369 4.107789 7 N 5.597819 5.964045 4.025641 2.744592 1.927280 8 N 5.648843 6.170686 2.986170 2.949439 2.509730 9 N 2.566254 5.587351 5.279370 4.211291 5.163078 10 N 9.354338 11.587267 12.176208 11.763951 12.727059 11 C 6.849803 6.465200 4.486082 4.014455 3.156553 12 C 6.914623 6.771698 3.020718 4.248832 3.758910 13 C 4.686626 6.137314 2.786615 2.416452 2.488883 14 C 3.359290 4.913883 2.986577 1.375416 1.905609 15 C 3.722023 3.690445 2.416082 2.489808 2.934033 16 C 3.610201 2.338424 3.610616 2.803389 3.144931 17 C 4.718646 1.343088 3.998911 4.128314 4.360626 18 C 5.634639 2.403332 3.561582 5.046336 5.314182 19 C 5.836002 3.590957 2.340164 4.873542 5.120587 20 C 5.123138 4.060934 1.350458 3.804173 4.059289 21 C 2.868388 4.870641 3.230875 2.398969 3.203998 22 C 1.742294 5.011682 4.644795 2.913013 3.868945 23 C 1.714274 6.001458 7.035600 4.523169 5.440919 24 C 2.542552 6.113009 6.605224 4.952456 5.915557 25 C 3.989083 7.098255 7.638283 6.409275 7.373839 26 C 4.705119 8.063983 8.986045 7.374994 8.331390 27 C 6.080357 9.112105 10.017954 8.709443 9.670720 28 C 6.766171 9.307313 9.884464 9.180406 10.144516 29 C 6.299505 8.495410 8.683345 8.434125 9.384232 30 C 4.982969 7.361895 7.477403 7.048902 7.998224 31 C 8.196998 10.550268 11.135443 10.608517 11.572077 32 H 7.362778 6.720659 5.450770 4.593383 3.650789 33 H 7.418108 7.265888 2.765477 4.940115 4.603241 34 H 3.020876 2.591361 4.491313 2.425982 2.778319 35 H 6.274937 2.662882 4.490537 6.025567 6.337816 36 H 3.733386 5.616194 3.004864 3.326093 4.055622 37 H 2.445907 6.601678 8.074303 5.293796 6.157396 38 H 4.432404 8.172545 9.342235 7.230552 8.160372 39 H 6.777058 9.925807 11.039224 9.501155 10.452919 40 H 7.123177 8.900044 8.808598 9.049961 9.979010 41 H 4.920200 6.863645 6.539470 6.602159 7.519547 42 H 5.271082 6.507952 2.255739 3.352237 3.524676 43 H 4.699054 6.964018 3.829173 2.596427 2.699488 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175149 6.619197 6.149930 0.000000 10 N 15.668699 14.236178 13.682727 7.618607 0.000000 11 C 1.354978 1.320950 2.090666 7.806645 15.402970 12 C 1.323061 2.200113 1.340256 7.189615 14.597797 13 C 3.609666 2.432577 1.452942 4.916534 12.379641 14 C 4.478747 2.870020 2.437648 3.778855 11.382430 15 C 4.913457 3.728929 3.282255 3.579520 10.929424 16 C 5.530383 4.205553 4.195346 3.980763 11.040851 17 C 6.108885 5.151345 5.126007 4.764283 11.229017 18 C 6.373894 5.821747 5.496609 5.025671 11.067483 19 C 5.639630 5.341296 4.740252 4.988477 11.295379 20 C 4.749669 4.256171 3.530705 4.471231 11.374427 21 C 5.772047 4.328655 3.757657 2.408993 9.955202 22 C 7.079478 5.392760 5.045892 1.301639 8.877445 23 C 9.190768 7.256622 7.183430 2.307229 7.767356 24 C 9.294701 7.566477 7.257186 1.377042 6.865471 25 C 10.620214 8.979679 8.586988 2.459619 5.389693 26 C 11.800624 10.040458 9.745577 3.737148 4.831699 27 C 13.033127 11.342319 10.983104 4.876843 3.509230 28 C 13.203848 11.689780 11.194427 5.074750 2.595180 29 C 12.168901 10.801823 10.209795 4.229919 3.509901 30 C 10.843296 9.428391 8.869437 2.846419 4.832565 31 C 14.561415 13.095679 12.565213 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556615 16.150017 33 H 2.150959 3.228113 2.128696 7.337076 14.521084 34 H 5.849691 4.197007 4.458632 4.079556 11.144124 35 H 7.404791 6.902256 6.580435 5.470554 10.793890 36 H 6.019962 4.874820 4.031711 2.575218 9.733842 37 H 10.052293 8.035294 8.076488 3.350153 7.730065 38 H 11.846862 9.955573 9.788744 4.091094 5.632997 39 H 13.944171 12.180115 11.881837 5.839022 3.491786 40 H 12.482379 11.275145 10.588608 4.862782 3.493093 41 H 10.065202 8.802943 8.150314 2.480578 5.648541 42 H 3.934048 3.307953 2.069108 4.966089 12.169238 43 H 4.155826 2.792454 2.085175 5.146351 12.506353 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536846 0.000000 14 C 4.054936 3.612952 1.517824 0.000000 15 C 4.648299 4.115891 2.694935 1.576177 0.000000 16 C 5.027086 5.030204 3.891596 2.589793 1.477063 17 C 5.737480 5.718929 4.986139 3.826822 2.449091 18 C 6.304452 5.854513 5.307241 4.375571 2.812551 19 C 5.799486 4.950694 4.520050 3.903509 2.440594 20 C 4.869291 3.899465 3.187470 2.689088 1.467800 21 C 5.471856 4.787253 2.599106 1.467586 1.586037 22 C 6.607362 6.172978 3.887437 2.619800 2.679880 23 C 8.505729 8.405351 6.089168 4.793030 4.887761 24 C 8.792849 8.377002 6.049973 4.835028 4.714235 25 C 10.190595 9.648035 7.335094 6.190038 5.939836 26 C 11.280834 10.866058 8.499033 7.333466 7.180807 27 C 12.570750 12.058860 9.709665 8.584824 8.346710 28 C 12.874724 12.167464 9.904980 8.852594 8.465632 29 C 11.940599 11.100763 8.933478 7.939709 7.450619 30 C 10.577300 9.797490 7.605006 6.570289 6.121308 31 C 14.269981 13.503953 11.266861 10.247660 9.819856 32 H 1.080236 3.137226 4.463162 4.871248 5.415288 33 H 3.151148 1.079554 2.875934 4.062164 4.426041 34 H 5.111415 5.455384 4.160075 2.758440 2.217991 35 H 7.357933 6.902365 6.352154 5.383921 3.811579 36 H 5.944011 4.883081 2.756833 2.175856 2.211829 37 H 9.280394 9.329739 7.031199 5.733944 5.865832 38 H 11.216996 10.979253 8.583625 7.387437 7.379616 39 H 13.424737 12.994870 10.614515 9.476346 9.296440 40 H 12.362265 11.380594 9.328276 8.420036 7.829749 41 H 9.898645 8.991835 6.910788 5.949481 5.391877 42 H 4.146411 2.666620 1.086123 2.177527 2.913915 43 H 3.904326 3.175795 1.092841 2.119792 3.566065 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781829 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338353 0.000000 21 C 2.639224 3.739876 4.070966 3.655335 2.644569 22 C 3.098703 4.144574 4.660763 4.595724 3.858132 23 C 4.749011 5.604983 6.334496 6.635172 6.124403 24 C 4.811379 5.542638 5.966582 6.145809 5.721617 25 C 6.043929 6.588881 6.820123 7.023042 6.761739 26 C 7.161126 7.706963 8.047601 8.346243 8.090297 27 C 8.347411 8.780896 8.986835 9.287697 9.134569 28 C 8.575550 8.889773 8.868549 9.090830 9.046399 29 C 7.677556 7.950150 7.780136 7.900374 7.887790 30 C 6.370685 6.748900 6.679416 6.776543 6.657929 31 C 9.930805 10.168157 10.061363 10.287547 10.318157 32 H 5.552585 6.185627 6.878981 6.532073 5.709912 33 H 5.514343 6.117273 6.007306 4.923641 3.922213 34 H 1.082048 2.112146 3.396918 3.863786 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478093 4.393589 4.389304 3.711916 2.709434 37 H 5.579439 6.380679 7.197264 7.603384 7.135744 38 H 7.264148 7.900877 8.421297 8.772884 8.435984 39 H 9.232925 9.676658 9.953494 10.304644 10.143014 40 H 8.135265 8.303395 7.946489 7.991527 8.076120 41 H 5.778212 6.116104 5.891797 5.864527 5.767065 42 H 4.308446 5.250514 5.277287 4.279117 2.972929 43 H 4.677029 5.874031 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093732 4.721151 3.028612 2.508382 1.400587 27 C 7.279501 5.973868 4.409862 3.779599 2.421906 28 C 7.451411 6.309434 5.209330 4.270313 2.794514 29 C 6.492422 5.521798 4.950466 3.765376 2.422025 30 C 5.132778 4.136957 3.768386 2.486257 1.400036 31 C 8.829590 7.727411 6.620466 5.705549 4.229764 32 H 6.297052 7.320484 9.048921 9.455291 10.881062 33 H 5.004244 6.457199 8.793365 8.604251 9.780497 34 H 2.955119 3.066144 4.302758 4.668321 5.993402 35 H 4.916750 5.316824 6.744166 6.290492 6.954510 36 H 1.085129 2.129935 4.480062 3.913374 4.952066 37 H 4.931858 3.482863 1.080094 2.211294 2.943433 38 H 6.288307 4.840441 2.737649 2.738090 2.162679 39 H 8.220290 6.865253 5.071067 4.653252 3.404501 40 H 6.953435 6.157564 5.889790 4.632796 3.404733 41 H 4.484246 3.744118 4.035082 2.678957 2.147580 42 H 2.758802 4.154202 6.486340 6.218798 7.371953 43 H 3.081956 4.118639 6.094775 6.157273 7.448105 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914069 13.229631 13.601006 12.716228 11.343627 33 H 11.051748 12.176316 12.170698 11.035455 9.787405 34 H 6.966133 8.225424 8.627694 7.874489 6.548931 35 H 8.135601 8.953936 8.743112 7.664103 6.696292 36 H 6.254271 7.324231 7.326298 6.256853 4.969266 37 H 2.922793 4.252808 5.282599 5.303605 4.304181 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612762 9.734915 9.782098 8.715232 7.447422 43 H 8.515119 9.743158 10.027364 9.145578 7.828167 31 32 33 34 35 31 C 0.000000 32 H 15.008765 0.000000 33 H 13.459436 4.166778 0.000000 34 H 10.014439 5.505073 6.080315 0.000000 35 H 9.845604 7.895454 7.002155 4.191046 0.000000 36 H 8.644350 6.866965 4.866070 3.964624 5.170735 37 H 6.622283 9.745367 9.771675 5.007315 7.547355 38 H 4.583020 11.782024 11.258127 6.909670 8.579271 39 H 2.675573 14.046863 13.148583 9.030515 9.907935 40 H 2.676266 13.178776 11.221750 8.456037 7.752501 41 H 4.596074 10.709162 8.915625 6.111929 5.939122 42 H 11.090727 5.195539 2.573252 4.784620 6.269203 43 H 11.391941 4.810918 3.530568 4.754609 7.325200 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591032 2.279964 0.000000 39 H 8.313203 4.706323 2.453947 0.000000 40 H 6.588417 6.321202 4.956457 4.302970 0.000000 41 H 4.192309 4.776088 4.296114 4.955309 2.475529 42 H 2.492068 7.491970 8.824282 10.689304 8.995012 43 H 3.226168 6.971174 8.516641 10.593762 9.603779 41 42 43 41 H 0.000000 42 H 6.655222 0.000000 43 H 7.230273 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257193 0.0643491 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7262081451 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6920644538 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000020 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3327 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2229 210. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001359 -0.000000323 -0.000000118 2 9 -0.000000157 -0.000001720 0.000000010 3 9 -0.000001005 0.000001181 0.000000022 4 8 0.000001192 0.000000694 -0.000000064 5 1 0.000001275 0.000000791 -0.000000101 6 7 0.000000269 0.000001978 0.000000148 7 7 0.000000708 0.000001502 -0.000000076 8 7 0.000000380 0.000001865 -0.000000010 9 7 -0.000000014 -0.000000138 -0.000000035 10 7 -0.000001120 -0.000001980 -0.000000066 11 6 0.000000743 0.000001635 -0.000000044 12 6 -0.000000063 0.000002081 -0.000000067 13 6 0.000000222 0.000001728 0.000000072 14 6 0.000000279 0.000000777 -0.000000029 15 6 -0.000000043 0.000000240 0.000000121 16 6 -0.000000033 -0.000000483 -0.000000050 17 6 -0.000000521 -0.000001052 -0.000000049 18 6 -0.000001114 -0.000000752 0.000000119 19 6 -0.000001666 -0.000000381 0.000000103 20 6 -0.000001285 0.000000533 0.000000130 21 6 0.000000110 0.000000599 -0.000000085 22 6 0.000000359 0.000000113 0.000000033 23 6 0.000001242 -0.000000713 -0.000000100 24 6 0.000000455 -0.000000548 -0.000000032 25 6 0.000000137 -0.000000863 -0.000000033 26 6 0.000000615 -0.000001205 -0.000000129 27 6 0.000000237 -0.000001674 -0.000000084 28 6 -0.000000492 -0.000001504 -0.000000131 29 6 -0.000000907 -0.000000962 -0.000000087 30 6 -0.000000636 -0.000000867 0.000000002 31 6 -0.000000980 -0.000001522 0.000000463 32 1 0.000001132 0.000001448 -0.000000058 33 1 -0.000000627 0.000002344 0.000000113 34 1 0.000000645 -0.000000688 -0.000000066 35 1 -0.000001621 -0.000001442 0.000000148 36 1 -0.000000401 0.000000911 0.000000074 37 1 0.000001660 -0.000001065 -0.000000144 38 1 0.000001203 -0.000001270 -0.000000109 39 1 0.000000603 -0.000001764 -0.000000057 40 1 -0.000001599 -0.000000979 0.000000137 41 1 -0.000001004 -0.000000527 0.000000091 42 1 -0.000000282 0.000001942 0.000000057 43 1 0.000000750 0.000002061 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002344 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000071 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 22 105 DE= 7.28D-12 DEPred=-3.96D-11 R=-1.84D-01 Trust test=-1.84D-01 RLast= 8.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00124 0.00235 0.00362 0.01047 0.01086 Eigenvalues --- 0.01198 0.01443 0.01516 0.01610 0.01812 Eigenvalues --- 0.01893 0.01916 0.02014 0.02050 0.02099 Eigenvalues --- 0.02111 0.02153 0.02156 0.02168 0.02191 Eigenvalues --- 0.02207 0.02213 0.02229 0.02283 0.02370 Eigenvalues --- 0.02480 0.02526 0.02600 0.02634 0.02761 Eigenvalues --- 0.02947 0.03358 0.04823 0.05341 0.05554 Eigenvalues --- 0.05741 0.06424 0.06546 0.07129 0.07269 Eigenvalues --- 0.07727 0.08335 0.09118 0.10300 0.12264 Eigenvalues --- 0.13218 0.15304 0.15793 0.15904 0.15966 Eigenvalues --- 0.16000 0.16002 0.16011 0.16028 0.16143 Eigenvalues --- 0.16630 0.17747 0.18727 0.20197 0.21045 Eigenvalues --- 0.22024 0.22358 0.22840 0.23004 0.23881 Eigenvalues --- 0.23911 0.24413 0.24650 0.24945 0.25011 Eigenvalues --- 0.25135 0.25604 0.26000 0.26037 0.27936 Eigenvalues --- 0.29136 0.30281 0.30557 0.31376 0.32490 Eigenvalues --- 0.33279 0.33318 0.34341 0.34875 0.35040 Eigenvalues --- 0.35101 0.35166 0.35298 0.35393 0.35416 Eigenvalues --- 0.35447 0.35502 0.35618 0.35717 0.35800 Eigenvalues --- 0.35994 0.36060 0.36694 0.40508 0.41581 Eigenvalues --- 0.42296 0.42557 0.44565 0.45843 0.46659 Eigenvalues --- 0.46777 0.47923 0.48637 0.48933 0.50397 Eigenvalues --- 0.50631 0.51162 0.52173 0.52781 0.53427 Eigenvalues --- 0.55678 0.56792 0.57282 0.58393 0.62156 Eigenvalues --- 0.64693 0.67381 1.28397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-8.69434500D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51297 0.48703 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 -0.00000 0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 -0.00000 0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 0.00000 2.59916 R7 2.56054 0.00000 -0.00000 0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 -0.00000 0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53272 0.00000 -0.00000 0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 -0.00000 -0.00000 0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 0.00000 -0.00000 2.86827 R19 2.05248 0.00000 0.00000 -0.00000 0.00000 2.05248 R20 2.06517 0.00000 0.00000 -0.00000 -0.00000 2.06517 R21 2.97854 0.00000 -0.00000 0.00000 -0.00000 2.97854 R22 2.77334 -0.00000 0.00000 -0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 -0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 -0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 -0.00000 0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 -0.00000 0.00000 2.04477 R28 2.73388 -0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 0.00000 -0.00000 2.52912 R32 2.79168 0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 0.00000 0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 0.00000 0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 0.00000 0.00000 2.64568 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 -0.00000 0.00000 2.04832 R43 2.64400 0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 0.00000 0.00000 -0.00000 0.00000 2.04856 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 -0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 -0.00000 0.00000 1.79365 A5 1.91029 0.00000 -0.00000 0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 0.00000 2.09533 A7 2.27728 0.00000 -0.00000 0.00000 -0.00000 2.27728 A8 1.94944 -0.00000 0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 0.00000 -0.00000 2.00039 A10 2.15890 0.00000 -0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 -0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92440 0.00000 0.00000 -0.00000 0.00000 1.92440 A16 1.89002 -0.00000 -0.00000 0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 0.00000 0.00000 1.96232 A19 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 0.00000 -0.00000 0.00000 1.90564 A21 1.97542 -0.00000 -0.00000 0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 0.00000 -0.00000 0.00000 -0.00000 2.00804 A24 2.11435 0.00000 0.00000 -0.00000 0.00000 2.11435 A25 2.11269 0.00000 -0.00000 0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 0.00000 -0.00000 1.95272 A29 2.07615 -0.00000 -0.00000 0.00000 -0.00000 2.07615 A30 2.09336 0.00000 0.00000 -0.00000 0.00000 2.09336 A31 2.09809 0.00000 -0.00000 0.00000 0.00000 2.09809 A32 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 -0.00000 0.00000 2.11886 A41 2.05895 0.00000 0.00000 -0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 -0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12945 -0.00000 -0.00000 0.00000 0.00000 2.12945 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 0.00000 -0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 -0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 0.00000 1.93177 A53 2.10238 -0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 0.00000 0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 0.00000 -0.00000 1.99704 A56 2.07819 0.00000 -0.00000 0.00000 -0.00000 2.07819 A57 2.20792 -0.00000 0.00000 -0.00000 0.00000 2.20792 A58 2.11825 -0.00000 0.00000 -0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 0.00000 0.00000 2.08788 A60 2.07706 0.00000 -0.00000 0.00000 -0.00000 2.07706 A61 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 0.00000 -0.00000 2.09549 A67 2.09703 -0.00000 -0.00000 0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 -0.00000 0.00000 2.09245 A69 2.09371 0.00000 0.00000 -0.00000 0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 0.00000 -0.00000 2.09532 A72 2.09940 0.00000 -0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 -0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 0.00000 0.00000 0.00667 D2 3.13245 -0.00000 0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 -0.00000 0.00000 0.00000 3.12291 D5 -0.84934 -0.00000 -0.00001 0.00000 -0.00001 -0.84935 D6 1.68032 0.00000 -0.00001 0.00000 -0.00001 1.68031 D7 2.90251 -0.00000 -0.00001 -0.00000 -0.00001 2.90250 D8 -0.00796 -0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 -0.00000 0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 -0.00000 0.00000 -0.00000 -0.00074 D13 3.11802 0.00000 0.00000 -0.00000 0.00000 3.11802 D14 0.00550 0.00000 0.00000 -0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 -0.00000 0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 -0.00000 0.00000 -0.00421 D17 3.13527 0.00000 -0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 -0.00000 0.00000 -0.00000 -3.11981 D19 0.01966 0.00000 -0.00001 0.00000 -0.00000 0.01966 D20 -0.84165 0.00000 0.00001 0.00000 0.00001 -0.84164 D21 -2.99531 0.00000 0.00001 0.00000 0.00001 -2.99530 D22 1.21493 0.00000 0.00001 0.00000 0.00001 1.21494 D23 2.27163 0.00000 0.00002 -0.00000 0.00002 2.27164 D24 0.11797 0.00000 0.00002 -0.00000 0.00002 0.11799 D25 -1.95497 0.00000 0.00002 -0.00000 0.00001 -1.95496 D26 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 -0.00000 -0.00000 -3.13482 D30 1.17678 0.00000 0.00000 0.00000 0.00000 1.17678 D31 -1.31006 0.00000 0.00000 0.00000 0.00000 -1.31005 D32 -2.61581 -0.00000 0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 0.00000 0.00000 0.00000 0.00000 0.80094 D35 -0.50483 0.00000 -0.00000 0.00000 0.00000 -0.50482 D36 -0.89807 0.00000 0.00000 0.00000 0.00000 -0.89806 D37 2.89829 0.00000 0.00000 0.00000 0.00000 2.89829 D38 1.59253 -0.00000 0.00000 0.00000 0.00000 1.59253 D39 -0.03306 0.00000 0.00000 -0.00000 0.00000 -0.03306 D40 -2.58384 0.00000 0.00000 -0.00000 0.00000 -2.58384 D41 2.44363 0.00000 0.00000 -0.00000 0.00000 2.44363 D42 -0.10715 0.00000 0.00000 -0.00000 0.00000 -0.10715 D43 0.08073 0.00000 -0.00000 0.00000 0.00000 0.08074 D44 2.67714 0.00000 -0.00000 0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 0.00000 0.00000 -0.00000 0.00000 0.19780 D47 -2.87881 -0.00000 -0.00000 0.00000 -0.00000 -2.87881 D48 0.27919 -0.00000 -0.00000 0.00000 -0.00000 0.27919 D49 -0.25761 -0.00000 -0.00000 0.00000 -0.00000 -0.25761 D50 2.90040 0.00000 -0.00000 0.00000 -0.00000 2.90039 D51 2.30480 -0.00000 -0.00000 0.00000 -0.00000 2.30479 D52 -0.82039 0.00000 -0.00000 0.00000 -0.00000 -0.82039 D53 0.02714 -0.00000 0.00000 -0.00000 0.00000 0.02714 D54 3.06912 -0.00000 0.00000 -0.00000 0.00000 3.06912 D55 -2.54456 0.00000 0.00000 -0.00000 0.00000 -2.54456 D56 0.49743 0.00000 0.00000 -0.00000 0.00000 0.49743 D57 1.18262 0.00000 0.00001 -0.00000 0.00000 1.18262 D58 -2.05858 0.00000 0.00000 -0.00000 0.00000 -2.05858 D59 -0.23421 -0.00000 0.00000 0.00000 0.00000 -0.23420 D60 -2.57214 -0.00000 0.00000 -0.00000 0.00000 -2.57214 D61 2.28111 -0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 0.00000 0.00000 -0.05683 D63 3.12940 0.00000 0.00000 -0.00000 0.00000 3.12940 D64 -0.20668 -0.00000 0.00000 -0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 -0.00000 0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 -0.00000 0.00000 -0.00000 2.91833 D67 -2.84724 0.00000 0.00000 -0.00000 0.00000 -2.84724 D68 0.46482 0.00000 0.00000 -0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 -0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 -0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 0.00000 -0.00000 2.70798 D73 2.79024 -0.00000 -0.00000 -0.00000 -0.00000 2.79024 D74 -0.24872 -0.00000 -0.00000 0.00000 -0.00000 -0.24872 D75 -0.05475 0.00000 0.00000 -0.00000 -0.00000 -0.05475 D76 3.07018 0.00000 0.00000 -0.00001 -0.00000 3.07017 D77 1.28106 0.00000 0.00000 -0.00000 -0.00000 1.28106 D78 -1.87720 0.00000 0.00000 -0.00001 -0.00000 -1.87721 D79 -2.67219 0.00000 0.00000 -0.00000 -0.00000 -2.67219 D80 0.45274 0.00000 0.00000 -0.00001 -0.00000 0.45273 D81 0.00751 -0.00000 -0.00000 0.00000 0.00000 0.00751 D82 3.13898 -0.00000 -0.00000 0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95252 -0.00000 -0.00000 -0.00001 -0.00001 -2.95253 D86 0.18965 -0.00000 -0.00000 -0.00001 -0.00001 0.18964 D87 0.19962 -0.00000 -0.00000 -0.00001 -0.00001 0.19961 D88 -2.94140 0.00000 -0.00000 -0.00001 -0.00001 -2.94141 D89 -3.13206 0.00000 0.00000 -0.00000 -0.00000 -3.13206 D90 0.02180 0.00000 0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 0.00000 -0.00000 0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13405 -0.00000 -0.00000 0.00000 0.00000 3.13405 D94 -0.00636 -0.00000 -0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 0.00000 -0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 D102 -3.13976 -0.00000 -0.00000 0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00438 -0.00000 -0.00000 0.00000 -0.00000 -0.00438 D105 0.00335 0.00000 0.00000 -0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.616781D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721847 5.243746 7.310637 2 9 0 -1.084181 8.017480 3.886664 3 9 0 3.937991 9.708399 4.055842 4 8 0 3.114093 5.633785 4.849453 5 1 0 3.284113 5.418556 3.910704 6 7 0 5.213042 7.482198 0.928325 7 7 0 4.354716 6.046552 2.436310 8 7 0 4.959639 7.083858 3.063270 9 7 0 2.065443 7.505612 8.473204 10 7 0 -0.534436 9.408741 15.376965 11 6 0 4.530749 6.334533 1.159208 12 6 0 5.460324 7.926959 2.149607 13 6 0 4.959981 7.156830 4.514379 14 6 0 3.561069 6.918532 5.052943 15 6 0 2.448756 8.030804 4.953231 16 6 0 1.090570 7.559643 4.614035 17 6 0 0.150190 8.435718 4.211150 18 6 0 0.392205 9.854528 4.357352 19 6 0 1.681714 10.263488 4.334149 20 6 0 2.691172 9.395234 4.469492 21 6 0 3.116223 7.540165 6.305737 22 6 0 2.335005 6.873583 7.367700 23 6 0 1.062633 5.467364 8.877215 24 6 0 1.343737 6.721195 9.345028 25 6 0 0.941893 7.282061 10.649757 26 6 0 0.408224 6.470596 11.658899 27 6 0 0.024757 7.012436 12.875020 28 6 0 0.177360 8.385451 13.100743 29 6 0 0.716042 9.205963 12.103649 30 6 0 1.093908 8.652889 10.890221 31 6 0 -0.216219 8.951387 14.359614 32 1 0 4.154022 5.693323 0.375732 33 1 0 5.983986 8.833251 2.413898 34 1 0 0.855409 6.507578 4.707233 35 1 0 -0.445347 10.491054 4.637841 36 1 0 3.761062 8.313018 6.711183 37 1 0 0.503700 4.675694 9.354137 38 1 0 0.298414 5.402896 11.505242 39 1 0 -0.386161 6.376949 13.651036 40 1 0 0.834872 10.268836 12.280688 41 1 0 1.511461 9.282086 10.113479 42 1 0 5.357493 8.124334 4.806923 43 1 0 5.603528 6.368690 4.913108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224078 0.000000 3 F 5.952992 5.301890 0.000000 4 O 2.854453 4.922851 4.232151 0.000000 5 H 3.745768 5.083009 4.341817 0.977998 0.000000 6 N 7.611374 6.978059 4.045131 4.816374 4.107794 7 N 5.597817 5.964033 4.025626 2.744591 1.927280 8 N 5.648843 6.170688 2.986164 2.949441 2.509733 9 N 2.566254 5.587351 5.279375 4.211291 5.163077 10 N 9.354338 11.587271 12.176216 11.763951 12.727058 11 C 6.849804 6.465196 4.486069 4.014457 3.156556 12 C 6.914627 6.771714 3.020721 4.248837 3.758915 13 C 4.686625 6.137315 2.786615 2.416453 2.488885 14 C 3.359290 4.913883 2.986576 1.375417 1.905608 15 C 3.722022 3.690445 2.416082 2.489807 2.934028 16 C 3.610200 2.338424 3.610615 2.803389 3.144926 17 C 4.718645 1.343088 3.998910 4.128314 4.360621 18 C 5.634638 2.403332 3.561582 5.046336 5.314177 19 C 5.836000 3.590957 2.340164 4.873541 5.120582 20 C 5.123138 4.060934 1.350458 3.804172 4.059284 21 C 2.868388 4.870641 3.230877 2.398969 3.203997 22 C 1.742294 5.011681 4.644798 2.913013 3.868944 23 C 1.714274 6.001458 7.035602 4.523168 5.440918 24 C 2.542552 6.113010 6.605228 4.952456 5.915556 25 C 3.989083 7.098257 7.638288 6.409275 7.373838 26 C 4.705119 8.063979 8.986050 7.374993 8.331389 27 C 6.080357 9.112102 10.017960 8.709443 9.670719 28 C 6.766172 9.307317 9.884471 9.180406 10.144515 29 C 6.299506 8.495419 8.683352 8.434125 9.384231 30 C 4.982970 7.361904 7.477409 7.048902 7.998222 31 C 8.196999 10.550272 11.135451 10.608517 11.572076 32 H 7.362778 6.720649 5.450754 4.593384 3.650790 33 H 7.418115 7.265914 2.765494 4.940121 4.603247 34 H 3.020876 2.591361 4.491311 2.425982 2.778314 35 H 6.274935 2.662882 4.490538 6.025566 6.337810 36 H 3.733386 5.616194 3.004868 3.326093 4.055622 37 H 2.445907 6.601679 8.074306 5.293796 6.157394 38 H 4.432404 8.172537 9.342240 7.230552 8.160371 39 H 6.777058 9.925802 11.039230 9.501154 10.452918 40 H 7.123178 8.900057 8.808606 9.049961 9.979009 41 H 4.920201 6.863659 6.539478 6.602159 7.519546 42 H 5.271081 6.507954 2.255742 3.352237 3.524677 43 H 4.699052 6.964018 3.829173 2.596425 2.699491 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175153 6.619193 6.149929 0.000000 10 N 15.668703 14.236174 13.682727 7.618607 0.000000 11 C 1.354978 1.320950 2.090666 7.806644 15.402969 12 C 1.323061 2.200113 1.340256 7.189620 14.597802 13 C 3.609666 2.432577 1.452942 4.916533 12.379640 14 C 4.478751 2.870016 2.437648 3.778855 11.382431 15 C 4.913462 3.728918 3.282254 3.579521 10.929427 16 C 5.530391 4.205541 4.195347 3.980764 11.040854 17 C 6.108896 5.151332 5.126008 4.764284 11.229020 18 C 6.373903 5.821733 5.496609 5.025671 11.067486 19 C 5.639636 5.341282 4.740250 4.988477 11.295383 20 C 4.749673 4.256157 3.530702 4.471233 11.374432 21 C 5.772051 4.328650 3.757657 2.408993 9.955202 22 C 7.079481 5.392756 5.045893 1.301639 8.877445 23 C 9.190773 7.256619 7.183430 2.307229 7.767356 24 C 9.294705 7.566474 7.257186 1.377042 6.865471 25 C 10.620218 8.979675 8.586988 2.459619 5.389694 26 C 11.800628 10.040455 9.745578 3.737149 4.831700 27 C 13.033131 11.342316 10.983105 4.876844 3.509231 28 C 13.203852 11.689776 11.194427 5.074750 2.595180 29 C 12.168905 10.801818 10.209794 4.229918 3.509902 30 C 10.843300 9.428386 8.869436 2.846418 4.832565 31 C 14.561419 13.095675 12.565212 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556612 16.150014 33 H 2.150959 3.228113 2.128696 7.337084 14.521092 34 H 5.849700 4.196997 4.458633 4.079557 11.144128 35 H 7.404802 6.902242 6.580435 5.470552 10.793893 36 H 6.019963 4.874816 4.031711 2.575217 9.733842 37 H 10.052297 8.035292 8.076488 3.350153 7.730065 38 H 11.846866 9.955572 9.788746 4.091095 5.632998 39 H 13.944175 12.180113 11.881838 5.839022 3.491787 40 H 12.482382 11.275139 10.588606 4.862782 3.493093 41 H 10.065205 8.802937 8.150312 2.480576 5.648541 42 H 3.934048 3.307952 2.069108 4.966088 12.169236 43 H 4.155824 2.792459 2.085176 5.146350 12.506351 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481032 2.536846 0.000000 14 C 4.054936 3.612956 1.517824 0.000000 15 C 4.648294 4.115900 2.694935 1.576177 0.000000 16 C 5.027082 5.030216 3.891597 2.589793 1.477063 17 C 5.737476 5.718944 4.986140 3.826822 2.449091 18 C 6.304446 5.854528 5.307241 4.375571 2.812551 19 C 5.799478 4.950706 4.520049 3.903508 2.440593 20 C 4.869282 3.899474 3.187469 2.689087 1.467800 21 C 5.471854 4.787258 2.599106 1.467586 1.586036 22 C 6.607362 6.172982 3.887437 2.619800 2.679881 23 C 8.505730 8.405356 6.089167 4.793029 4.887761 24 C 8.792849 8.377007 6.049973 4.835028 4.714237 25 C 10.190595 9.648040 7.335093 6.190038 5.939837 26 C 11.280834 10.866063 8.499033 7.333466 7.180808 27 C 12.570750 12.058865 9.709665 8.584825 8.346711 28 C 12.874723 12.167469 9.904979 8.852594 8.465634 29 C 11.940598 11.100766 8.933475 7.939709 7.450623 30 C 10.577299 9.797494 7.605003 6.570289 6.121312 31 C 14.269981 13.503958 11.266860 10.247660 9.819858 32 H 1.080236 3.137226 4.463163 4.871246 5.415279 33 H 3.151148 1.079554 2.875934 4.062171 4.426058 34 H 5.111414 5.455395 4.160075 2.758441 2.217991 35 H 7.357927 6.902379 6.352154 5.383920 3.811579 36 H 5.944009 4.883084 2.756833 2.175856 2.211829 37 H 9.280395 9.329743 7.031198 5.733943 5.865832 38 H 11.216997 10.979259 8.583627 7.387438 7.379615 39 H 13.424737 12.994875 10.614516 9.476346 9.296440 40 H 12.362263 11.380597 9.328272 8.420035 7.829753 41 H 9.898643 8.991838 6.910784 5.949480 5.391882 42 H 4.146411 2.666620 1.086123 2.177527 2.913916 43 H 3.904328 3.175791 1.092841 2.119792 3.566065 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781828 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347079 1.338353 0.000000 21 C 2.639224 3.739875 4.070965 3.655333 2.644569 22 C 3.098704 4.144574 4.660761 4.595723 3.858133 23 C 4.749012 5.604983 6.334496 6.635172 6.124404 24 C 4.811381 5.542639 5.966582 6.145810 5.721619 25 C 6.043931 6.588883 6.820125 7.023044 6.761743 26 C 7.161126 7.706961 8.047598 8.346242 8.090299 27 C 8.347411 8.780895 8.986833 9.287697 9.134572 28 C 8.575553 8.889776 8.868552 9.090834 9.046403 29 C 7.677562 7.950158 7.780143 7.900380 7.887796 30 C 6.370691 6.748908 6.679424 6.776549 6.657935 31 C 9.930809 10.168161 10.061366 10.287551 10.318161 32 H 5.552576 6.185616 6.878968 6.532059 5.709899 33 H 5.514363 6.117298 6.007332 4.923667 3.922234 34 H 1.082048 2.112146 3.396918 3.863785 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326698 36 H 3.478093 4.393588 4.389302 3.711915 2.709435 37 H 5.579440 6.380679 7.197264 7.603384 7.135745 38 H 7.264145 7.900871 8.421292 8.772881 8.435985 39 H 9.232924 9.676655 9.953490 10.304643 10.143016 40 H 8.135273 8.303406 7.946500 7.991536 8.076126 41 H 5.778222 6.116117 5.891810 5.864537 5.767072 42 H 4.308447 5.250516 5.277289 4.279118 2.972930 43 H 4.677029 5.874032 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093733 4.721151 3.028611 2.508382 1.400587 27 C 7.279501 5.973868 4.409861 3.779599 2.421906 28 C 7.451411 6.309434 5.209331 4.270313 2.794514 29 C 6.492421 5.521798 4.950467 3.765376 2.422025 30 C 5.132778 4.136956 3.768387 2.486258 1.400036 31 C 8.829590 7.727411 6.620467 5.705549 4.229765 32 H 6.297048 7.320482 9.048920 9.455290 10.881060 33 H 5.004253 6.457206 8.793371 8.604258 9.780505 34 H 2.955119 3.066145 4.302758 4.668323 5.993404 35 H 4.916747 5.316821 6.744164 6.290491 6.954510 36 H 1.085129 2.129935 4.480062 3.913374 4.952065 37 H 4.931858 3.482863 1.080094 2.211294 2.943433 38 H 6.288308 4.840442 2.737648 2.738090 2.162679 39 H 8.220291 6.865253 5.071067 4.653252 3.404501 40 H 6.953434 6.157564 5.889791 4.632796 3.404733 41 H 4.484245 3.744117 4.035083 2.678957 2.147580 42 H 2.758802 4.154201 6.486339 6.218797 7.371951 43 H 3.081956 4.118638 6.094773 6.157272 7.448103 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914068 13.229630 13.601004 12.716226 11.343624 33 H 11.051756 12.176324 12.170706 11.035462 9.787413 34 H 6.966132 8.225424 8.627697 7.874495 6.548937 35 H 8.135596 8.953932 8.743114 7.664110 6.696299 36 H 6.254272 7.324232 7.326297 6.256851 4.969263 37 H 2.922792 4.252807 5.282599 5.303607 4.304182 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407723 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612763 9.734915 9.782096 8.715228 7.447418 43 H 8.515119 9.743159 10.027362 9.145574 7.828162 31 32 33 34 35 31 C 0.000000 32 H 15.008763 0.000000 33 H 13.459445 4.166778 0.000000 34 H 10.014442 5.505067 6.080333 0.000000 35 H 9.845606 7.895442 7.002183 4.191046 0.000000 36 H 8.644349 6.866962 4.866076 3.964624 5.170732 37 H 6.622284 9.745368 9.771681 5.007316 7.547354 38 H 4.583020 11.782023 11.258135 6.909666 8.579262 39 H 2.675573 14.046861 13.148592 9.030513 9.907929 40 H 2.676266 13.178773 11.221757 8.456045 7.752513 41 H 4.596075 10.709159 8.915632 6.111939 5.939134 42 H 11.090725 5.195539 2.573253 4.784621 6.269203 43 H 11.391939 4.810922 3.530560 4.754609 7.325199 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591034 2.279960 0.000000 39 H 8.313204 4.706322 2.453946 0.000000 40 H 6.588413 6.321204 4.956458 4.302971 0.000000 41 H 4.192304 4.776090 4.296114 4.955309 2.475528 42 H 2.492068 7.491968 8.824284 10.689305 8.995007 43 H 3.226169 6.971171 8.516644 10.593764 9.603773 41 42 43 41 H 0.000000 42 H 6.655215 0.000000 43 H 7.230266 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257193 0.0643491 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7261624274 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6920187369 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000010 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1115. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2668 603. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1908 68. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001277 -0.000000287 -0.000000115 2 9 -0.000000222 -0.000001737 -0.000000031 3 9 -0.000001246 0.000001181 0.000000177 4 8 0.000001210 0.000000719 -0.000000070 5 1 0.000001297 0.000000793 -0.000000056 6 7 0.000000076 0.000002111 -0.000000055 7 7 0.000001140 0.000001457 -0.000000095 8 7 0.000000289 0.000001801 0.000000014 9 7 0.000000043 -0.000000158 -0.000000030 10 7 -0.000001129 -0.000001942 0.000000065 11 6 0.000000735 0.000001507 0.000000071 12 6 -0.000000196 0.000002081 0.000000150 13 6 0.000000266 0.000001755 -0.000000062 14 6 0.000000231 0.000000653 -0.000000087 15 6 -0.000000237 0.000000439 0.000000036 16 6 0.000000040 -0.000000467 0.000000034 17 6 -0.000000414 -0.000001155 0.000000010 18 6 -0.000001283 -0.000000887 0.000000108 19 6 -0.000001470 -0.000000133 0.000000071 20 6 -0.000000975 0.000000332 0.000000049 21 6 0.000000106 0.000000598 -0.000000015 22 6 0.000000426 0.000000096 0.000000015 23 6 0.000001287 -0.000000713 -0.000000130 24 6 0.000000404 -0.000000580 -0.000000034 25 6 0.000000133 -0.000000848 -0.000000022 26 6 0.000000608 -0.000001199 -0.000000118 27 6 0.000000272 -0.000001407 -0.000000005 28 6 -0.000000513 -0.000001457 -0.000000018 29 6 -0.000001003 -0.000001079 0.000000120 30 6 -0.000000670 -0.000000866 0.000000037 31 6 -0.000000859 -0.000001704 0.000000013 32 1 0.000001186 0.000001429 -0.000000088 33 1 -0.000000687 0.000002447 0.000000106 34 1 0.000000650 -0.000000642 -0.000000066 35 1 -0.000001657 -0.000001373 0.000000090 36 1 -0.000000401 0.000000907 0.000000067 37 1 0.000001631 -0.000001066 -0.000000149 38 1 0.000001197 -0.000001292 -0.000000120 39 1 0.000000625 -0.000001767 -0.000000083 40 1 -0.000001599 -0.000001018 0.000000112 41 1 -0.000001007 -0.000000511 0.000000050 42 1 -0.000000317 0.000001924 0.000000062 43 1 0.000000756 0.000002056 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002447 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 0.000000243 RMS 0.000000049 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 22 106 DE= -4.82D-11 DEPred=-1.62D-11 R= 2.98D+00 Trust test= 2.98D+00 RLast= 4.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 Eigenvalues --- 0.00138 0.00201 0.00311 0.01066 0.01090 Eigenvalues --- 0.01230 0.01372 0.01527 0.01610 0.01809 Eigenvalues --- 0.01888 0.01897 0.01994 0.02060 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02181 0.02194 Eigenvalues --- 0.02209 0.02213 0.02230 0.02282 0.02389 Eigenvalues --- 0.02479 0.02523 0.02561 0.02622 0.02827 Eigenvalues --- 0.02863 0.03359 0.04915 0.05352 0.05559 Eigenvalues --- 0.05749 0.06407 0.06532 0.07120 0.07293 Eigenvalues --- 0.07980 0.08411 0.09108 0.10341 0.12352 Eigenvalues --- 0.13044 0.15240 0.15756 0.15903 0.15965 Eigenvalues --- 0.16001 0.16003 0.16010 0.16029 0.16144 Eigenvalues --- 0.16673 0.17805 0.18683 0.20228 0.21055 Eigenvalues --- 0.22017 0.22444 0.22831 0.23011 0.23854 Eigenvalues --- 0.23890 0.24408 0.24616 0.24942 0.25010 Eigenvalues --- 0.25127 0.25620 0.25900 0.26009 0.27876 Eigenvalues --- 0.29190 0.30221 0.30470 0.31418 0.32434 Eigenvalues --- 0.33163 0.33350 0.34343 0.34910 0.35022 Eigenvalues --- 0.35111 0.35168 0.35301 0.35392 0.35413 Eigenvalues --- 0.35431 0.35505 0.35598 0.35720 0.35803 Eigenvalues --- 0.35990 0.36061 0.36653 0.40560 0.41670 Eigenvalues --- 0.42416 0.42555 0.44010 0.45834 0.46611 Eigenvalues --- 0.46679 0.47917 0.48445 0.48917 0.50372 Eigenvalues --- 0.50582 0.51169 0.52119 0.52869 0.53417 Eigenvalues --- 0.55736 0.56746 0.57293 0.58389 0.62156 Eigenvalues --- 0.64695 0.67257 1.28378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-4.55030150D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59999 0.40001 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 0.00000 -0.00000 0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86827 -0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 -0.00000 -0.00000 2.05248 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97854 -0.00000 0.00000 -0.00000 -0.00000 2.97854 R22 2.77334 -0.00000 -0.00000 0.00000 0.00000 2.77334 R23 2.79124 -0.00000 -0.00000 0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 0.00000 0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99717 R26 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 -0.00000 0.00000 0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 0.00000 -0.00000 0.00000 2.05740 R31 2.52912 -0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 -0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 0.00000 0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 0.00000 -0.00000 0.00000 2.04716 A1 1.55417 -0.00000 0.00000 -0.00000 0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 0.00000 -0.00000 1.79420 A4 1.79365 0.00000 -0.00000 0.00000 0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 0.00000 -0.00000 2.09533 A7 2.27728 -0.00000 0.00000 -0.00000 0.00000 2.27728 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 -0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92440 0.00000 -0.00000 0.00000 0.00000 1.92440 A16 1.89002 0.00000 0.00000 -0.00000 0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 -0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 -0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 -0.00000 -0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 0.00000 -0.00000 2.11435 A25 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 0.00000 -0.00000 0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 0.00000 0.00000 -0.00000 -0.00000 1.95272 A29 2.07615 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09809 0.00000 -0.00000 0.00000 0.00000 2.09809 A32 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 0.00000 -0.00000 0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 -0.00000 0.00000 0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 -0.00000 0.00000 0.00000 2.11886 A41 2.05895 0.00000 -0.00000 0.00000 0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 0.00000 0.00000 2.11175 A43 2.10810 0.00000 0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 0.00000 -0.00000 0.00000 0.00000 2.12945 A47 1.92664 -0.00000 -0.00000 0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 0.00000 -0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 0.00000 0.00000 2.24898 A55 1.99704 -0.00000 0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 -0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 -0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07706 -0.00000 0.00000 -0.00000 -0.00000 2.07706 A61 2.10750 -0.00000 -0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 -0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 0.00000 0.00000 -0.00000 0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 0.00000 0.00000 2.09245 A69 2.09371 0.00000 -0.00000 0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 -0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 -0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 -0.00000 0.00000 0.00000 3.12291 D5 -0.84935 0.00000 0.00000 -0.00000 0.00000 -0.84935 D6 1.68031 -0.00000 0.00000 0.00000 0.00000 1.68031 D7 2.90250 0.00000 0.00000 0.00000 0.00000 2.90250 D8 -0.00796 0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 -0.00000 0.00000 -0.00074 D13 3.11802 0.00000 -0.00000 0.00000 -0.00000 3.11802 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 0.00000 -0.00000 0.00000 0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 0.00000 0.00000 3.13527 D18 -3.11981 0.00000 0.00000 -0.00000 0.00000 -3.11981 D19 0.01966 -0.00000 0.00000 -0.00000 0.00000 0.01966 D20 -0.84164 -0.00000 -0.00000 -0.00000 -0.00001 -0.84165 D21 -2.99530 -0.00000 -0.00000 -0.00000 -0.00000 -2.99530 D22 1.21494 -0.00000 -0.00000 -0.00000 -0.00000 1.21494 D23 2.27164 -0.00000 -0.00001 0.00000 -0.00001 2.27163 D24 0.11799 -0.00000 -0.00001 0.00000 -0.00001 0.11798 D25 -1.95496 -0.00000 -0.00001 0.00000 -0.00001 -1.95496 D26 -0.00365 0.00000 0.00000 -0.00000 0.00000 -0.00365 D27 -3.13042 0.00000 -0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 -0.00000 0.00000 -0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 -0.00000 -0.00000 -0.00000 1.17678 D31 -1.31005 -0.00000 -0.00000 -0.00000 -0.00000 -1.31005 D32 -2.61581 0.00000 -0.00000 -0.00000 -0.00000 -2.61581 D33 -2.99542 -0.00000 -0.00000 -0.00000 -0.00000 -2.99542 D34 0.80094 -0.00000 -0.00000 -0.00000 -0.00000 0.80093 D35 -0.50482 0.00000 -0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89806 -0.00000 -0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 -0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 0.00000 -0.00000 -0.00000 -0.00000 1.59253 D39 -0.03306 -0.00000 -0.00000 -0.00000 -0.00000 -0.03306 D40 -2.58384 -0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44363 0.00000 -0.00000 -0.00000 -0.00000 2.44363 D42 -0.10715 0.00000 -0.00000 0.00000 -0.00000 -0.10715 D43 0.08074 -0.00000 -0.00000 0.00000 -0.00000 0.08074 D44 2.67714 -0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 -0.00000 -0.00000 0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 -0.00000 0.00000 0.00000 0.19780 D47 -2.87881 0.00000 0.00000 -0.00000 -0.00000 -2.87881 D48 0.27919 0.00000 0.00000 -0.00000 -0.00000 0.27919 D49 -0.25761 0.00000 0.00000 -0.00000 -0.00000 -0.25761 D50 2.90039 -0.00000 0.00000 -0.00000 -0.00000 2.90039 D51 2.30479 0.00000 0.00000 -0.00000 -0.00000 2.30479 D52 -0.82039 0.00000 0.00000 -0.00000 -0.00000 -0.82039 D53 0.02714 -0.00000 -0.00000 0.00000 -0.00000 0.02714 D54 3.06912 -0.00000 -0.00000 0.00000 0.00000 3.06912 D55 -2.54456 -0.00000 -0.00000 0.00000 -0.00000 -2.54456 D56 0.49743 -0.00000 -0.00000 0.00000 0.00000 0.49743 D57 1.18262 -0.00000 -0.00000 0.00000 -0.00000 1.18262 D58 -2.05858 -0.00000 -0.00000 0.00000 0.00000 -2.05858 D59 -0.23420 -0.00000 -0.00000 0.00000 -0.00000 -0.23421 D60 -2.57214 -0.00000 -0.00000 -0.00000 -0.00000 -2.57214 D61 2.28111 -0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 -0.00000 -0.00000 -0.00000 -0.05683 D63 3.12940 -0.00000 -0.00000 -0.00000 -0.00000 3.12940 D64 -0.20668 -0.00000 -0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84724 0.00000 -0.00000 0.00000 0.00000 -2.84724 D68 0.46482 0.00000 -0.00000 0.00000 0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 0.00000 0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 0.00000 0.00000 -0.00000 -0.00000 2.70798 D73 2.79024 0.00000 0.00000 -0.00000 0.00000 2.79024 D74 -0.24872 0.00000 0.00000 -0.00000 0.00000 -0.24872 D75 -0.05475 -0.00000 0.00000 -0.00000 -0.00000 -0.05475 D76 3.07017 -0.00000 0.00000 -0.00000 -0.00000 3.07017 D77 1.28106 -0.00000 0.00000 -0.00000 -0.00000 1.28105 D78 -1.87721 -0.00000 0.00000 -0.00000 -0.00000 -1.87721 D79 -2.67219 -0.00000 0.00000 -0.00000 -0.00000 -2.67219 D80 0.45273 -0.00000 0.00000 -0.00000 -0.00000 0.45273 D81 0.00751 0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 0.00000 -0.00000 0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95253 0.00000 0.00000 -0.00000 0.00000 -2.95253 D86 0.18964 -0.00000 0.00000 -0.00000 -0.00000 0.18964 D87 0.19961 -0.00000 0.00000 -0.00000 -0.00000 0.19961 D88 -2.94141 -0.00000 0.00000 -0.00000 -0.00000 -2.94141 D89 -3.13206 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 -0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 0.00000 -0.00000 -0.00000 -3.12037 D93 3.13405 0.00000 -0.00000 0.00000 0.00000 3.13405 D94 -0.00636 0.00000 -0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 -0.00000 0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 0.00000 -0.00000 -0.01066 D101 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 -0.00000 0.00000 0.00000 3.13398 D104 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D105 0.00335 -0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.433182D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721842 5.243748 7.310635 2 9 0 -1.084181 8.017480 3.886658 3 9 0 3.937990 9.708401 4.055844 4 8 0 3.114092 5.633786 4.849452 5 1 0 3.284116 5.418555 3.910705 6 7 0 5.213041 7.482197 0.928326 7 7 0 4.354724 6.046547 2.436312 8 7 0 4.959640 7.083858 3.063271 9 7 0 2.065442 7.505612 8.473204 10 7 0 -0.534428 9.408739 15.376968 11 6 0 4.530755 6.334528 1.159210 12 6 0 5.460320 7.926961 2.149607 13 6 0 4.959980 7.156831 4.514380 14 6 0 3.561068 6.918533 5.052943 15 6 0 2.448755 8.030805 4.953230 16 6 0 1.090570 7.559643 4.614032 17 6 0 0.150189 8.435718 4.211147 18 6 0 0.392203 9.854528 4.357350 19 6 0 1.681712 10.263489 4.334148 20 6 0 2.691171 9.395235 4.469491 21 6 0 3.116221 7.540166 6.305736 22 6 0 2.335003 6.873584 7.367699 23 6 0 1.062628 5.467366 8.877213 24 6 0 1.343735 6.721196 9.345027 25 6 0 0.941892 7.282062 10.649757 26 6 0 0.408223 6.470596 11.658898 27 6 0 0.024758 7.012436 12.875020 28 6 0 0.177363 8.385451 13.100744 29 6 0 0.716046 9.205962 12.103651 30 6 0 1.093910 8.652889 10.890222 31 6 0 -0.216213 8.951386 14.359617 32 1 0 4.154033 5.693315 0.375734 33 1 0 5.983977 8.833256 2.413897 34 1 0 0.855409 6.507578 4.707229 35 1 0 -0.445349 10.491053 4.637838 36 1 0 3.761059 8.313019 6.711183 37 1 0 0.503694 4.675695 9.354135 38 1 0 0.298410 5.402897 11.505241 39 1 0 -0.386161 6.376949 13.651036 40 1 0 0.834878 10.268835 12.280691 41 1 0 1.511463 9.282085 10.113481 42 1 0 5.357492 8.124336 4.806924 43 1 0 5.603528 6.368693 4.913110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224076 0.000000 3 F 5.952991 5.301891 0.000000 4 O 2.854454 4.922851 4.232152 0.000000 5 H 3.745768 5.083011 4.341819 0.977998 0.000000 6 N 7.611373 6.978056 4.045133 4.816373 4.107792 7 N 5.597818 5.964039 4.025633 2.744592 1.927280 8 N 5.648844 6.170688 2.986167 2.949440 2.509732 9 N 2.566254 5.587355 5.279374 4.211291 5.163077 10 N 9.354338 11.587280 12.176214 11.763952 12.727059 11 C 6.849804 6.465200 4.486075 4.014457 3.156555 12 C 6.914626 6.771708 3.020720 4.248835 3.758913 13 C 4.686626 6.137315 2.786616 2.416452 2.488885 14 C 3.359290 4.913883 2.986577 1.375417 1.905608 15 C 3.722022 3.690445 2.416082 2.489808 2.934030 16 C 3.610199 2.338424 3.610615 2.803389 3.144928 17 C 4.718643 1.343088 3.998910 4.128314 4.360623 18 C 5.634636 2.403332 3.561582 5.046336 5.314179 19 C 5.835999 3.590957 2.340164 4.873541 5.120584 20 C 5.123137 4.060934 1.350458 3.804173 4.059286 21 C 2.868388 4.870641 3.230877 2.398969 3.203997 22 C 1.742294 5.011682 4.644797 2.913013 3.868945 23 C 1.714274 6.001459 7.035602 4.523169 5.440918 24 C 2.542552 6.113012 6.605227 4.952456 5.915557 25 C 3.989083 7.098262 7.638287 6.409275 7.373839 26 C 4.705119 8.063983 8.986049 7.374994 8.331389 27 C 6.080357 9.112108 10.017959 8.709443 9.670720 28 C 6.766172 9.307324 9.884470 9.180406 10.144516 29 C 6.299506 8.495427 8.683351 8.434125 9.384231 30 C 4.982970 7.361911 7.477408 7.048902 7.998223 31 C 8.196999 10.550280 11.135449 10.608517 11.572077 32 H 7.362779 6.720656 5.450761 4.593384 3.650790 33 H 7.418113 7.265905 2.765488 4.940119 4.603245 34 H 3.020876 2.591361 4.491312 2.425982 2.778315 35 H 6.274932 2.662883 4.490538 6.025566 6.337813 36 H 3.733386 5.616194 3.004867 3.326093 4.055622 37 H 2.445907 6.601679 8.074305 5.293796 6.157395 38 H 4.432404 8.172539 9.342239 7.230553 8.160371 39 H 6.777058 9.925807 11.039229 9.501155 10.452918 40 H 7.123178 8.900066 8.808604 9.049961 9.979010 41 H 4.920201 6.863666 6.539476 6.602159 7.519547 42 H 5.271082 6.507953 2.255741 3.352237 3.524677 43 H 4.699054 6.964018 3.829174 2.596426 2.699490 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175152 6.619195 6.149929 0.000000 10 N 15.668702 14.236176 13.682726 7.618607 0.000000 11 C 1.354978 1.320950 2.090666 7.806645 15.402970 12 C 1.323061 2.200113 1.340256 7.189618 14.597799 13 C 3.609666 2.432577 1.452942 4.916532 12.379638 14 C 4.478749 2.870018 2.437648 3.778855 11.382430 15 C 4.913461 3.728923 3.282254 3.579522 10.929429 16 C 5.530389 4.205547 4.195347 3.980766 11.040859 17 C 6.108894 5.151338 5.126008 4.764286 11.229027 18 C 6.373903 5.821741 5.496610 5.025673 11.067491 19 C 5.639636 5.341289 4.740252 4.988478 11.295386 20 C 4.749673 4.256164 3.530704 4.471233 11.374433 21 C 5.772050 4.328652 3.757658 2.408993 9.955202 22 C 7.079480 5.392758 5.045893 1.301639 8.877445 23 C 9.190772 7.256621 7.183430 2.307229 7.767357 24 C 9.294704 7.566475 7.257186 1.377042 6.865471 25 C 10.620217 8.979677 8.586988 2.459619 5.389694 26 C 11.800627 10.040457 9.745578 3.737149 4.831700 27 C 13.033130 11.342318 10.983105 4.876844 3.509231 28 C 13.203851 11.689778 11.194426 5.074750 2.595180 29 C 12.168904 10.801820 10.209793 4.229918 3.509902 30 C 10.843299 9.428389 8.869435 2.846418 4.832565 31 C 14.561418 13.095677 12.565212 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556615 16.150018 33 H 2.150959 3.228113 2.128696 7.337081 14.521088 34 H 5.849697 4.197001 4.458633 4.079561 11.144133 35 H 7.404801 6.902250 6.580437 5.470554 10.793899 36 H 6.019963 4.874818 4.031711 2.575217 9.733840 37 H 10.052296 8.035293 8.076488 3.350153 7.730066 38 H 11.846865 9.955573 9.788746 4.091095 5.632998 39 H 13.944174 12.180114 11.881838 5.839022 3.491786 40 H 12.482382 11.275141 10.588605 4.862781 3.493093 41 H 10.065205 8.802940 8.150311 2.480576 5.648541 42 H 3.934048 3.307953 2.069108 4.966087 12.169233 43 H 4.155825 2.792457 2.085175 5.146349 12.506347 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536846 0.000000 14 C 4.054936 3.612954 1.517824 0.000000 15 C 4.648297 4.115897 2.694934 1.576176 0.000000 16 C 5.027085 5.030212 3.891597 2.589793 1.477063 17 C 5.737480 5.718940 4.986140 3.826822 2.449091 18 C 6.304451 5.854524 5.307241 4.375571 2.812551 19 C 5.799484 4.950703 4.520049 3.903508 2.440593 20 C 4.869287 3.899471 3.187469 2.689087 1.467800 21 C 5.471856 4.787256 2.599106 1.467586 1.586037 22 C 6.607363 6.172981 3.887437 2.619800 2.679881 23 C 8.505730 8.405354 6.089167 4.793030 4.887761 24 C 8.792850 8.377005 6.049972 4.835029 4.714237 25 C 10.190596 9.648038 7.335092 6.190038 5.939838 26 C 11.280835 10.866062 8.499033 7.333466 7.180809 27 C 12.570751 12.058863 9.709664 8.584825 8.346712 28 C 12.874725 12.167467 9.904978 8.852594 8.465636 29 C 11.940600 11.100764 8.933474 7.939708 7.450624 30 C 10.577301 9.797492 7.605002 6.570288 6.121313 31 C 14.269982 13.503955 11.266858 10.247660 9.819860 32 H 1.080236 3.137226 4.463163 4.871247 5.415284 33 H 3.151148 1.079554 2.875934 4.062168 4.426051 34 H 5.111414 5.455390 4.160075 2.758440 2.217991 35 H 7.357933 6.902376 6.352154 5.383920 3.811579 36 H 5.944011 4.883083 2.756832 2.175856 2.211829 37 H 9.280395 9.329742 7.031198 5.733944 5.865832 38 H 11.216997 10.979257 8.583627 7.387438 7.379616 39 H 13.424738 12.994874 10.614515 9.476346 9.296441 40 H 12.362265 11.380595 9.328270 8.420034 7.829755 41 H 9.898645 8.991836 6.910782 5.949479 5.391884 42 H 4.146411 2.666620 1.086123 2.177527 2.913916 43 H 3.904327 3.175792 1.092841 2.119792 3.566065 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781828 2.387769 1.353004 0.000000 20 C 2.439716 2.728370 2.347078 1.338353 0.000000 21 C 2.639224 3.739875 4.070964 3.655333 2.644569 22 C 3.098705 4.144574 4.660761 4.595723 3.858132 23 C 4.749012 5.604983 6.334495 6.635171 6.124404 24 C 4.811382 5.542641 5.966583 6.145810 5.721619 25 C 6.043934 6.588886 6.820127 7.023045 6.761743 26 C 7.161128 7.706964 8.047600 8.346243 8.090299 27 C 8.347414 8.780898 8.986836 9.287698 9.134572 28 C 8.575557 8.889781 8.868556 9.090836 9.046404 29 C 7.677566 7.950163 7.780147 7.900383 7.887797 30 C 6.370695 6.748913 6.679427 6.776551 6.657936 31 C 9.930813 10.168167 10.061371 10.287554 10.318162 32 H 5.552582 6.185623 6.878977 6.532068 5.709906 33 H 5.514356 6.117289 6.007323 4.923658 3.922226 34 H 1.082048 2.112146 3.396918 3.863785 3.430030 35 H 3.309499 2.182003 1.088730 2.160649 3.326697 36 H 3.478093 4.393589 4.389302 3.711915 2.709434 37 H 5.579440 6.380679 7.197263 7.603383 7.135744 38 H 7.264146 7.900872 8.421292 8.772881 8.435985 39 H 9.232927 9.676658 9.953492 10.304644 10.143016 40 H 8.135278 8.303413 7.946505 7.991539 8.076128 41 H 5.778226 6.116122 5.891814 5.864539 5.767073 42 H 4.308446 5.250515 5.277288 4.279117 2.972930 43 H 4.677029 5.874032 6.294269 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539608 1.475930 0.000000 26 C 6.093732 4.721151 3.028612 2.508382 1.400587 27 C 7.279501 5.973868 4.409862 3.779600 2.421906 28 C 7.451411 6.309434 5.209331 4.270313 2.794514 29 C 6.492421 5.521798 4.950467 3.765376 2.422025 30 C 5.132777 4.136956 3.768387 2.486257 1.400036 31 C 8.829590 7.727411 6.620467 5.705549 4.229765 32 H 6.297050 7.320484 9.048922 9.455292 10.881063 33 H 5.004250 6.457203 8.793369 8.604255 9.780502 34 H 2.955120 3.066147 4.302760 4.668326 5.993408 35 H 4.916747 5.316820 6.744163 6.290491 6.954512 36 H 1.085129 2.129935 4.480062 3.913374 4.952065 37 H 4.931858 3.482863 1.080094 2.211294 2.943433 38 H 6.288308 4.840442 2.737648 2.738090 2.162679 39 H 8.220291 6.865253 5.071067 4.653252 3.404501 40 H 6.953433 6.157564 5.889791 4.632796 3.404733 41 H 4.484244 3.744117 4.035083 2.678957 2.147580 42 H 2.758802 4.154201 6.486339 6.218796 7.371950 43 H 3.081956 4.118638 6.094774 6.157271 7.448101 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914069 13.229632 13.601007 12.716229 11.343628 33 H 11.051753 12.176320 12.170702 11.035458 9.787409 34 H 6.966135 8.225429 8.627702 7.874500 6.548942 35 H 8.135597 8.953935 8.743118 7.664115 6.696303 36 H 6.254272 7.324231 7.326296 6.256849 4.969262 37 H 2.922792 4.252807 5.282599 5.303607 4.304182 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612762 9.734914 9.782094 8.715226 7.447416 43 H 8.515118 9.743156 10.027359 9.145570 7.828159 31 32 33 34 35 31 C 0.000000 32 H 15.008766 0.000000 33 H 13.459440 4.166778 0.000000 34 H 10.014448 5.505070 6.080325 0.000000 35 H 9.845611 7.895451 7.002174 4.191046 0.000000 36 H 8.644348 6.866964 4.866074 3.964625 5.170731 37 H 6.622284 9.745368 9.771679 5.007317 7.547352 38 H 4.583020 11.782024 11.258133 6.909669 8.579262 39 H 2.675573 14.046863 13.148589 9.030517 9.907931 40 H 2.676266 13.178777 11.221752 8.456051 7.752519 41 H 4.596075 10.709162 8.915627 6.111943 5.939139 42 H 11.090723 5.195539 2.573252 4.784620 6.269202 43 H 11.391935 4.810920 3.530563 4.754609 7.325199 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591034 2.279961 0.000000 39 H 8.313204 4.706322 2.453946 0.000000 40 H 6.588412 6.321204 4.956457 4.302971 0.000000 41 H 4.192303 4.776090 4.296114 4.955309 2.475528 42 H 2.492068 7.491969 8.824284 10.689304 8.995004 43 H 3.226168 6.971172 8.516644 10.593762 9.603769 41 42 43 41 H 0.000000 42 H 6.655213 0.000000 43 H 7.230263 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257191 0.0643490 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7260167955 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6918731090 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000005 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1761 1281. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2494 1744. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 2 cycles NFock= 2 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 0.000001341 -0.000000291 -0.000000106 2 9 -0.000000255 -0.000001731 -0.000000030 3 9 -0.000001317 0.000001133 0.000000141 4 8 0.000001208 0.000000720 -0.000000126 5 1 0.000001277 0.000000782 -0.000000038 6 7 0.000000154 0.000002055 -0.000000093 7 7 0.000000992 0.000001593 -0.000000030 8 7 0.000000303 0.000001731 0.000000020 9 7 0.000000005 -0.000000111 -0.000000031 10 7 -0.000001150 -0.000001931 0.000000050 11 6 0.000000694 0.000001557 0.000000029 12 6 -0.000000130 0.000002042 0.000000181 13 6 0.000000306 0.000001784 -0.000000076 14 6 0.000000273 0.000000627 -0.000000036 15 6 -0.000000250 0.000000448 0.000000001 16 6 0.000000071 -0.000000496 0.000000038 17 6 -0.000000415 -0.000001154 0.000000062 18 6 -0.000001356 -0.000000918 0.000000051 19 6 -0.000001474 -0.000000007 0.000000065 20 6 -0.000000806 0.000000251 0.000000130 21 6 0.000000104 0.000000622 -0.000000058 22 6 0.000000379 0.000000076 0.000000007 23 6 0.000001248 -0.000000722 -0.000000125 24 6 0.000000449 -0.000000593 -0.000000027 25 6 0.000000139 -0.000000866 -0.000000021 26 6 0.000000612 -0.000001215 -0.000000097 27 6 0.000000265 -0.000001480 -0.000000031 28 6 -0.000000524 -0.000001428 -0.000000011 29 6 -0.000000991 -0.000001060 0.000000069 30 6 -0.000000663 -0.000000825 0.000000042 31 6 -0.000000852 -0.000001709 0.000000043 32 1 0.000001152 0.000001447 -0.000000083 33 1 -0.000000651 0.000002419 0.000000100 34 1 0.000000647 -0.000000622 -0.000000055 35 1 -0.000001661 -0.000001384 0.000000088 36 1 -0.000000408 0.000000909 0.000000077 37 1 0.000001643 -0.000001060 -0.000000148 38 1 0.000001204 -0.000001282 -0.000000117 39 1 0.000000622 -0.000001768 -0.000000081 40 1 -0.000001603 -0.000001013 0.000000110 41 1 -0.000001006 -0.000000515 0.000000063 42 1 -0.000000306 0.000001914 0.000000061 43 1 0.000000727 0.000002071 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002419 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000033 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 22 107 DE= -2.68D-11 DEPred=-5.43D-12 R= 4.94D+00 Trust test= 4.94D+00 RLast= 1.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 Eigenvalues --- 0.00155 0.00244 0.00284 0.01035 0.01091 Eigenvalues --- 0.01233 0.01440 0.01520 0.01611 0.01811 Eigenvalues --- 0.01891 0.01910 0.02013 0.02047 0.02099 Eigenvalues --- 0.02109 0.02152 0.02158 0.02173 0.02190 Eigenvalues --- 0.02206 0.02213 0.02229 0.02282 0.02388 Eigenvalues --- 0.02479 0.02525 0.02582 0.02625 0.02781 Eigenvalues --- 0.02924 0.03364 0.04878 0.05365 0.05542 Eigenvalues --- 0.05748 0.06422 0.06526 0.07090 0.07278 Eigenvalues --- 0.07743 0.08331 0.09122 0.10318 0.12325 Eigenvalues --- 0.13176 0.15259 0.15736 0.15899 0.15964 Eigenvalues --- 0.16001 0.16002 0.16010 0.16030 0.16144 Eigenvalues --- 0.16623 0.17753 0.18730 0.20277 0.21077 Eigenvalues --- 0.22019 0.22406 0.22832 0.23010 0.23868 Eigenvalues --- 0.23915 0.24416 0.24635 0.24945 0.25010 Eigenvalues --- 0.25168 0.25595 0.25947 0.26019 0.27892 Eigenvalues --- 0.29170 0.30235 0.30568 0.31385 0.32500 Eigenvalues --- 0.33160 0.33347 0.34334 0.34882 0.35021 Eigenvalues --- 0.35109 0.35166 0.35301 0.35394 0.35414 Eigenvalues --- 0.35438 0.35509 0.35622 0.35724 0.35805 Eigenvalues --- 0.35994 0.36064 0.36590 0.40559 0.41620 Eigenvalues --- 0.42375 0.42558 0.44464 0.45836 0.46611 Eigenvalues --- 0.46676 0.47919 0.48549 0.48940 0.50374 Eigenvalues --- 0.50589 0.51200 0.52193 0.52842 0.53494 Eigenvalues --- 0.55832 0.56805 0.57343 0.58396 0.62113 Eigenvalues --- 0.64701 0.67418 1.28398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.37463127D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54650876D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05248 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97854 0.00000 0.00000 0.00000 0.00000 2.97854 R22 2.77334 0.00000 0.00000 -0.00000 -0.00000 2.77334 R23 2.79124 -0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 -0.00000 0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27728 -0.00000 0.00000 -0.00000 -0.00000 2.27728 A8 1.94944 -0.00000 0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 -0.00000 0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92440 -0.00000 0.00000 -0.00000 -0.00000 1.92440 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 0.00000 -0.00000 -0.00000 2.11435 A25 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 -0.00000 0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 0.00000 0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07615 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 0.00000 0.00000 -0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 0.00000 0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 0.00000 0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94661 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07706 -0.00000 0.00000 0.00000 0.00000 2.07706 A61 2.10750 0.00000 0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 -0.00000 -0.00000 3.12291 D5 -0.84935 0.00000 0.00000 -0.00000 -0.00000 -0.84935 D6 1.68031 -0.00000 0.00000 -0.00001 -0.00001 1.68031 D7 2.90250 -0.00000 0.00000 -0.00001 -0.00001 2.90250 D8 -0.00796 -0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11802 -0.00000 0.00000 0.00000 0.00000 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 0.00000 -0.00000 -0.00000 -3.11982 D19 0.01966 0.00000 0.00000 -0.00000 -0.00000 0.01966 D20 -0.84165 0.00000 0.00000 0.00001 0.00001 -0.84164 D21 -2.99530 0.00000 0.00000 0.00001 0.00001 -2.99530 D22 1.21494 0.00000 0.00000 0.00001 0.00001 1.21495 D23 2.27163 0.00000 0.00000 0.00001 0.00001 2.27164 D24 0.11798 0.00000 0.00000 0.00001 0.00001 0.11799 D25 -1.95496 0.00000 0.00000 0.00001 0.00001 -1.95495 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17678 0.00000 0.00000 0.00000 0.00000 1.17678 D31 -1.31005 0.00000 0.00000 0.00000 0.00000 -1.31005 D32 -2.61581 0.00000 0.00000 0.00001 0.00001 -2.61581 D33 -2.99542 0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 0.00000 0.00000 0.00000 0.00000 0.80094 D35 -0.50483 0.00000 0.00000 0.00001 0.00001 -0.50482 D36 -0.89807 0.00000 0.00000 0.00000 0.00000 -0.89806 D37 2.89829 0.00000 0.00000 0.00000 0.00000 2.89829 D38 1.59253 0.00000 0.00000 0.00001 0.00001 1.59253 D39 -0.03306 0.00000 0.00000 -0.00000 -0.00000 -0.03306 D40 -2.58384 0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44363 0.00000 0.00000 -0.00000 -0.00000 2.44363 D42 -0.10715 0.00000 0.00000 0.00000 0.00000 -0.10715 D43 0.08074 0.00000 0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 -0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 -0.00000 -0.00000 0.19780 D47 -2.87881 0.00000 0.00000 0.00001 0.00001 -2.87880 D48 0.27919 -0.00000 0.00000 0.00001 0.00001 0.27920 D49 -0.25761 0.00000 0.00000 0.00001 0.00001 -0.25760 D50 2.90039 0.00000 0.00000 0.00001 0.00001 2.90040 D51 2.30479 0.00000 0.00000 0.00001 0.00001 2.30481 D52 -0.82039 0.00000 0.00000 0.00001 0.00001 -0.82038 D53 0.02714 -0.00000 0.00000 -0.00001 -0.00001 0.02713 D54 3.06912 -0.00000 0.00000 -0.00001 -0.00001 3.06911 D55 -2.54456 0.00000 0.00000 -0.00001 -0.00001 -2.54457 D56 0.49743 -0.00000 0.00000 -0.00001 -0.00001 0.49742 D57 1.18262 0.00000 0.00000 -0.00001 -0.00001 1.18261 D58 -2.05858 -0.00000 0.00000 -0.00001 -0.00001 -2.05859 D59 -0.23421 0.00000 0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57214 0.00000 0.00000 -0.00000 -0.00000 -2.57214 D61 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 0.00000 0.00000 0.00000 0.00000 -0.05682 D63 3.12940 -0.00000 0.00000 -0.00000 -0.00000 3.12940 D64 -0.20668 0.00000 0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 -0.00000 0.00000 -0.00000 -0.00000 -2.84725 D68 0.46482 -0.00000 0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00000 0.00000 2.70798 D73 2.79024 -0.00000 0.00000 0.00001 0.00001 2.79024 D74 -0.24872 0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05475 0.00000 0.00000 0.00001 0.00001 -0.05474 D76 3.07017 0.00000 0.00000 0.00001 0.00001 3.07018 D77 1.28105 0.00000 0.00000 0.00001 0.00001 1.28107 D78 -1.87721 0.00000 0.00000 0.00001 0.00001 -1.87719 D79 -2.67219 0.00000 0.00000 0.00001 0.00001 -2.67218 D80 0.45273 0.00000 0.00000 0.00001 0.00001 0.45274 D81 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 0.00000 -0.00000 -0.00000 3.13898 D83 -3.12191 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 -0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95253 -0.00000 0.00000 0.00000 0.00000 -2.95252 D86 0.18964 0.00000 0.00000 0.00000 0.00000 0.18964 D87 0.19961 0.00000 0.00000 0.00000 0.00000 0.19962 D88 -2.94141 0.00000 0.00000 0.00000 0.00000 -2.94140 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13206 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02180 D91 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 -0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13405 -0.00000 0.00000 -0.00000 -0.00000 3.13405 D94 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D102 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D105 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00166 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 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 0.000015 0.000004 NO Predicted change in Energy=-5.159877D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721863 5.243739 7.310644 2 9 0 -1.084174 8.017484 3.886666 3 9 0 3.938003 9.708397 4.055858 4 8 0 3.114091 5.633784 4.849453 5 1 0 3.284105 5.418557 3.910703 6 7 0 5.213028 7.482205 0.928321 7 7 0 4.354700 6.046558 2.436305 8 7 0 4.959632 7.083858 3.063266 9 7 0 2.065447 7.505610 8.473206 10 7 0 -0.534455 9.408745 15.376957 11 6 0 4.530729 6.334543 1.159203 12 6 0 5.460319 7.926959 2.149604 13 6 0 4.959982 7.156823 4.514375 14 6 0 3.561072 6.918529 5.052944 15 6 0 2.448760 8.030805 4.953239 16 6 0 1.090574 7.559646 4.614045 17 6 0 0.150197 8.435721 4.211152 18 6 0 0.392215 9.854531 4.357345 19 6 0 1.681725 10.263491 4.334145 20 6 0 2.691180 9.395234 4.469498 21 6 0 3.116231 7.540161 6.305741 22 6 0 2.335014 6.873579 7.367704 23 6 0 1.062646 5.467358 8.877221 24 6 0 1.343744 6.721192 9.345031 25 6 0 0.941894 7.282060 10.649758 26 6 0 0.408232 6.470594 11.658902 27 6 0 0.024760 7.012436 12.875021 28 6 0 0.177351 8.385453 13.100739 29 6 0 0.716027 9.205965 12.103642 30 6 0 1.093898 8.652890 10.890217 31 6 0 -0.216233 8.951391 14.359608 32 1 0 4.153994 5.693339 0.375725 33 1 0 5.983988 8.833246 2.413896 34 1 0 0.855410 6.507583 4.707251 35 1 0 -0.445337 10.491061 4.637824 36 1 0 3.761074 8.313011 6.711186 37 1 0 0.503716 4.675687 9.354145 38 1 0 0.298431 5.402893 11.505250 39 1 0 -0.386153 6.376949 13.651040 40 1 0 0.834848 10.268840 12.280677 41 1 0 1.511446 9.282087 10.113473 42 1 0 5.357500 8.124324 4.806922 43 1 0 5.603527 6.368679 4.913097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224092 0.000000 3 F 5.952989 5.301894 0.000000 4 O 2.854452 4.922846 4.232150 0.000000 5 H 3.745766 5.082997 4.341817 0.977998 0.000000 6 N 7.611374 6.978043 4.045134 4.816375 4.107795 7 N 5.597815 5.964013 4.025624 2.744591 1.927280 8 N 5.648841 6.170676 2.986163 2.949441 2.509734 9 N 2.566254 5.587350 5.279365 4.211291 5.163076 10 N 9.354338 11.587260 12.176204 11.763952 12.727057 11 C 6.849804 6.465174 4.486070 4.014458 3.156557 12 C 6.914626 6.771704 3.020724 4.248838 3.758916 13 C 4.686622 6.137310 2.786612 2.416452 2.488885 14 C 3.359288 4.913880 2.986574 1.375416 1.905608 15 C 3.722026 3.690445 2.416081 2.489809 2.934028 16 C 3.610207 2.338424 3.610617 2.803387 3.144921 17 C 4.718659 1.343088 3.998912 4.128311 4.360611 18 C 5.634656 2.403332 3.561582 5.046334 5.314168 19 C 5.836014 3.590958 2.340163 4.873541 5.120577 20 C 5.123143 4.060935 1.350458 3.804172 4.059282 21 C 2.868388 4.870644 3.230871 2.398969 3.203996 22 C 1.742294 5.011686 4.644792 2.913013 3.868943 23 C 1.714274 6.001469 7.035597 4.523167 5.440916 24 C 2.542552 6.113012 6.605220 4.952455 5.915555 25 C 3.989083 7.098255 7.638278 6.409274 7.373837 26 C 4.705119 8.063982 8.986041 7.374993 8.331388 27 C 6.080357 9.112102 10.017950 8.709443 9.670718 28 C 6.766172 9.307309 9.884460 9.180406 10.144514 29 C 6.299506 8.495406 8.683340 8.434125 9.384229 30 C 4.982970 7.361893 7.477398 7.048901 7.998221 31 C 8.196999 10.550262 11.135439 10.608517 11.572075 32 H 7.362778 6.720622 5.450754 4.593385 3.650791 33 H 7.418114 7.265909 2.765498 4.940122 4.603248 34 H 3.020877 2.591360 4.491315 2.425981 2.778314 35 H 6.274959 2.662881 4.490537 6.025567 6.337802 36 H 3.733384 5.616198 3.004858 3.326093 4.055622 37 H 2.445907 6.601692 8.074301 5.293794 6.157393 38 H 4.432404 8.172546 9.342231 7.230552 8.160371 39 H 6.777058 9.925804 11.039220 9.501154 10.452917 40 H 7.123178 8.900038 8.808593 9.049961 9.979007 41 H 4.920201 6.863643 6.539466 6.602158 7.519544 42 H 5.271077 6.507953 2.255737 3.352236 3.524677 43 H 4.699046 6.964013 3.829170 2.596424 2.699490 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175152 6.619191 6.149930 0.000000 10 N 15.668701 14.236173 13.682729 7.618608 0.000000 11 C 1.354978 1.320950 2.090666 7.806642 15.402965 12 C 1.323061 2.200113 1.340256 7.189620 14.597803 13 C 3.609666 2.432577 1.452942 4.916536 12.379647 14 C 4.478751 2.870014 2.437647 3.778855 11.382431 15 C 4.913461 3.728914 3.282252 3.579516 10.929419 16 C 5.530387 4.205533 4.195342 3.980756 11.040840 17 C 6.108881 5.151313 5.125997 4.764284 11.229013 18 C 6.373882 5.821713 5.496596 5.025679 11.067488 19 C 5.639618 5.341265 4.740240 4.988484 11.295385 20 C 4.749666 4.256148 3.530697 4.471230 11.374426 21 C 5.772049 4.328647 3.757656 2.408993 9.955204 22 C 7.079480 5.392754 5.045892 1.301639 8.877446 23 C 9.190772 7.256618 7.183428 2.307229 7.767356 24 C 9.294703 7.566472 7.257186 1.377042 6.865471 25 C 10.620216 8.979673 8.586988 2.459619 5.389694 26 C 11.800627 10.040454 9.745578 3.737149 4.831700 27 C 13.033129 11.342315 10.983106 4.876844 3.509231 28 C 13.203850 11.689775 11.194428 5.074750 2.595180 29 C 12.168902 10.801815 10.209796 4.229918 3.509902 30 C 10.843297 9.428384 8.869437 2.846419 4.832565 31 C 14.561417 13.095673 12.565214 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556609 16.150007 33 H 2.150959 3.228113 2.128696 7.337085 14.521096 34 H 5.849704 4.196996 4.458634 4.079543 11.144106 35 H 7.404777 6.902221 6.580422 5.470568 10.793902 36 H 6.019961 4.874814 4.031709 2.575221 9.733847 37 H 10.052297 8.035290 8.076486 3.350152 7.730065 38 H 11.846866 9.955571 9.788745 4.091094 5.632998 39 H 13.944174 12.180112 11.881839 5.839022 3.491786 40 H 12.482379 11.275136 10.588608 4.862782 3.493093 41 H 10.065202 8.802934 8.150314 2.480577 5.648541 42 H 3.934048 3.307952 2.069108 4.966091 12.169244 43 H 4.155824 2.792460 2.085176 5.146358 12.506366 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481032 2.536846 0.000000 14 C 4.054935 3.612957 1.517824 0.000000 15 C 4.648290 4.115900 2.694936 1.576178 0.000000 16 C 5.027074 5.030215 3.891595 2.589792 1.477062 17 C 5.737456 5.718935 4.986136 3.826821 2.449091 18 C 6.304421 5.854514 5.307238 4.375571 2.812551 19 C 5.799458 4.950694 4.520048 3.903510 2.440595 20 C 4.869273 3.899470 3.187468 2.689087 1.467800 21 C 5.471852 4.787257 2.599106 1.467586 1.586036 22 C 6.607360 6.172982 3.887437 2.619800 2.679880 23 C 8.505728 8.405355 6.089166 4.793028 4.887762 24 C 8.792847 8.377007 6.049975 4.835028 4.714233 25 C 10.190592 9.648040 7.335097 6.190038 5.939832 26 C 11.280832 10.866063 8.499036 7.333466 7.180804 27 C 12.570748 12.058865 9.709669 8.584824 8.346706 28 C 12.874720 12.167470 9.904985 8.852594 8.465627 29 C 11.940593 11.100768 8.933483 7.939710 7.450613 30 C 10.577295 9.797495 7.605010 6.570289 6.121303 31 C 14.269977 13.503959 11.266867 10.247661 9.819850 32 H 1.080236 3.137226 4.463163 4.871245 5.415274 33 H 3.151148 1.079554 2.875934 4.062172 4.426060 34 H 5.111414 5.455399 4.160075 2.758439 2.217991 35 H 7.357899 6.902365 6.352154 5.383923 3.811581 36 H 5.944007 4.883083 2.756833 2.175855 2.211829 37 H 9.280394 9.329742 7.031196 5.733942 5.865833 38 H 11.216996 10.979258 8.583627 7.387437 7.379613 39 H 13.424735 12.994876 10.614519 9.476346 9.296436 40 H 12.362258 11.380599 9.328281 8.420036 7.829743 41 H 9.898638 8.991839 6.910792 5.949481 5.391872 42 H 4.146411 2.666620 1.086123 2.177527 2.913918 43 H 3.904329 3.175789 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639223 3.739879 4.070973 3.655341 2.644570 22 C 3.098702 4.144579 4.660773 4.595733 3.858134 23 C 4.749012 5.604993 6.334512 6.635185 6.124406 24 C 4.811375 5.542643 5.966593 6.145819 5.721618 25 C 6.043922 6.588883 6.820134 7.023051 6.761740 26 C 7.161120 7.706964 8.047610 8.346251 8.090297 27 C 8.347403 8.780895 8.986843 9.287705 9.134569 28 C 8.575541 8.889771 8.868557 9.090837 9.046398 29 C 7.677546 7.950148 7.780143 7.900381 7.887789 30 C 6.370677 6.748899 6.679425 6.776551 6.657929 31 C 9.930795 10.168154 10.061369 10.287553 10.318155 32 H 5.552567 6.185592 6.878938 6.532036 5.709888 33 H 5.514364 6.117293 6.007324 4.923659 3.922233 34 H 1.082048 2.112146 3.396917 3.863787 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478092 4.393594 4.389313 3.711925 2.709436 37 H 5.579442 6.380691 7.197282 7.603398 7.135748 38 H 7.264143 7.900879 8.421308 8.772893 8.435985 39 H 9.232918 9.676658 9.953502 10.304652 10.143014 40 H 8.135255 8.303392 7.946495 7.991533 8.076118 41 H 5.778204 6.116104 5.891806 5.864535 5.767064 42 H 4.308447 5.250515 5.277290 4.279120 2.972932 43 H 4.677027 5.874028 6.294267 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093732 4.721151 3.028612 2.508382 1.400587 27 C 7.279502 5.973868 4.409862 3.779599 2.421906 28 C 7.451412 6.309434 5.209331 4.270313 2.794514 29 C 6.492423 5.521798 4.950466 3.765376 2.422025 30 C 5.132779 4.136956 3.768387 2.486257 1.400036 31 C 8.829591 7.727411 6.620467 5.705549 4.229765 32 H 6.297046 7.320480 9.048919 9.455286 10.881056 33 H 5.004253 6.457207 8.793371 8.604259 9.780507 34 H 2.955115 3.066137 4.302751 4.668309 5.993387 35 H 4.916760 5.316839 6.744190 6.290511 6.954527 36 H 1.085129 2.129936 4.480062 3.913376 4.952069 37 H 4.931858 3.482863 1.080094 2.211294 2.943433 38 H 6.288308 4.840442 2.737648 2.738090 2.162679 39 H 8.220291 6.865253 5.071067 4.653252 3.404501 40 H 6.953436 6.157564 5.889790 4.632796 3.404733 41 H 4.484246 3.744118 4.035083 2.678957 2.147580 42 H 2.758802 4.154201 6.486337 6.218798 7.371955 43 H 3.081958 4.118640 6.094773 6.157277 7.448112 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914065 13.229626 13.600998 12.716218 11.343617 33 H 11.051756 12.176325 12.170709 11.035466 9.787416 34 H 6.966118 8.225408 8.627677 7.874472 6.548915 35 H 8.135618 8.953952 8.743126 7.664117 6.696308 36 H 6.254274 7.324234 7.326302 6.256857 4.969270 37 H 2.922792 4.252807 5.282599 5.303606 4.304181 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612764 9.734919 9.782102 8.715236 7.447426 43 H 8.515126 9.743167 10.027375 9.145589 7.828175 31 32 33 34 35 31 C 0.000000 32 H 15.008756 0.000000 33 H 13.459448 4.166778 0.000000 34 H 10.014421 5.505067 6.080337 0.000000 35 H 9.845617 7.895408 7.002173 4.191046 0.000000 36 H 8.644355 6.866959 4.866076 3.964620 5.170748 37 H 6.622283 9.745366 9.771680 5.007310 7.547381 38 H 4.583020 11.782022 11.258135 6.909657 8.579288 39 H 2.675573 14.046858 13.148593 9.030499 9.907950 40 H 2.676266 13.178764 11.221762 8.456020 7.752513 41 H 4.596075 10.709150 8.915636 6.111914 5.939137 42 H 11.090733 5.195539 2.573253 4.784621 6.269207 43 H 11.391953 4.810922 3.530559 4.754607 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591034 2.279961 0.000000 39 H 8.313206 4.706322 2.453947 0.000000 40 H 6.588422 6.321203 4.956457 4.302970 0.000000 41 H 4.192313 4.776089 4.296114 4.955309 2.475529 42 H 2.492067 7.491966 8.824283 10.689307 8.995018 43 H 3.226172 6.971169 8.516647 10.593771 9.603791 41 42 43 41 H 0.000000 42 H 6.655225 0.000000 43 H 7.230282 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257197 0.0643491 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7264752306 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6923315327 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2658. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2956 2901. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2658. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2248 2157. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001265 -0.000000270 -0.000000093 2 9 -0.000000152 -0.000001716 -0.000000013 3 9 -0.000001007 0.000001188 0.000000046 4 8 0.000001129 0.000000707 -0.000000031 5 1 0.000001326 0.000000770 -0.000000113 6 7 0.000000112 0.000002052 0.000000180 7 7 0.000001012 0.000001161 -0.000000130 8 7 0.000000400 0.000001874 0.000000003 9 7 0.000000162 -0.000000161 0.000000015 10 7 -0.000001111 -0.000001904 0.000000167 11 6 0.000000904 0.000001624 0.000000003 12 6 -0.000000321 0.000002318 -0.000000201 13 6 0.000000205 0.000001714 0.000000078 14 6 0.000000324 0.000000773 -0.000000009 15 6 -0.000000152 0.000000214 0.000000116 16 6 -0.000000055 -0.000000495 -0.000000093 17 6 -0.000000488 -0.000001074 -0.000000044 18 6 -0.000001179 -0.000000695 0.000000139 19 6 -0.000001658 -0.000000386 0.000000192 20 6 -0.000001217 0.000000521 0.000000048 21 6 0.000000076 0.000000632 0.000000021 22 6 0.000000389 0.000000126 -0.000000061 23 6 0.000001147 -0.000000735 -0.000000148 24 6 0.000000468 -0.000000601 -0.000000050 25 6 0.000000122 -0.000000874 -0.000000051 26 6 0.000000518 -0.000001251 -0.000000037 27 6 0.000000241 -0.000001378 -0.000000007 28 6 -0.000000530 -0.000001375 0.000000120 29 6 -0.000000978 -0.000001120 0.000000174 30 6 -0.000000634 -0.000000746 0.000000067 31 6 -0.000000804 -0.000001843 -0.000000287 32 1 0.000001230 0.000001407 -0.000000024 33 1 -0.000000720 0.000002392 0.000000119 34 1 0.000000668 -0.000000701 -0.000000109 35 1 -0.000001614 -0.000001441 0.000000141 36 1 -0.000000414 0.000000916 0.000000066 37 1 0.000001634 -0.000001056 -0.000000153 38 1 0.000001162 -0.000001274 -0.000000137 39 1 0.000000614 -0.000001768 -0.000000127 40 1 -0.000001544 -0.000001035 0.000000103 41 1 -0.000000982 -0.000000523 0.000000072 42 1 -0.000000268 0.000001956 0.000000059 43 1 0.000000721 0.000002073 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002392 RMS 0.000000901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000460 RMS 0.000000127 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 22 108 DE= 2.73D-11 DEPred=-5.16D-12 R=-5.29D+00 Trust test=-5.29D+00 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 Eigenvalues --- 0.00087 0.00169 0.00436 0.01084 0.01091 Eigenvalues --- 0.01216 0.01377 0.01525 0.01608 0.01810 Eigenvalues --- 0.01893 0.01901 0.02004 0.02063 0.02099 Eigenvalues --- 0.02103 0.02151 0.02159 0.02185 0.02195 Eigenvalues --- 0.02211 0.02216 0.02232 0.02286 0.02379 Eigenvalues --- 0.02480 0.02530 0.02561 0.02649 0.02828 Eigenvalues --- 0.02863 0.03360 0.05069 0.05378 0.05632 Eigenvalues --- 0.05762 0.06479 0.06541 0.07122 0.07270 Eigenvalues --- 0.08237 0.08362 0.09176 0.10370 0.12349 Eigenvalues --- 0.13123 0.15428 0.15772 0.15928 0.15972 Eigenvalues --- 0.16002 0.16011 0.16012 0.16033 0.16146 Eigenvalues --- 0.16713 0.17893 0.18716 0.20267 0.21034 Eigenvalues --- 0.22018 0.22602 0.22821 0.23014 0.23849 Eigenvalues --- 0.23921 0.24404 0.24753 0.24946 0.25017 Eigenvalues --- 0.25123 0.25680 0.25896 0.26011 0.27936 Eigenvalues --- 0.29271 0.30290 0.30568 0.31454 0.32511 Eigenvalues --- 0.33231 0.33441 0.34405 0.34916 0.35061 Eigenvalues --- 0.35119 0.35170 0.35303 0.35396 0.35417 Eigenvalues --- 0.35459 0.35506 0.35623 0.35724 0.35806 Eigenvalues --- 0.35996 0.36064 0.36634 0.40666 0.41774 Eigenvalues --- 0.42530 0.42640 0.44481 0.45833 0.46650 Eigenvalues --- 0.46754 0.47940 0.48866 0.49173 0.50469 Eigenvalues --- 0.50713 0.51257 0.52225 0.52898 0.53479 Eigenvalues --- 0.55881 0.56778 0.57379 0.58474 0.62176 Eigenvalues --- 0.64713 0.67600 1.28485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-3.35705219D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11956 0.88044 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 0.00000 -0.00000 2.53807 R4 2.55200 0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 -0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 0.00000 2.59916 R7 2.56054 0.00000 -0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 0.00000 -0.00000 2.50022 R9 2.55987 0.00000 0.00000 -0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 -0.00000 0.00000 2.53272 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86827 0.00000 -0.00000 0.00000 0.00000 2.86827 R19 2.05248 0.00000 0.00000 -0.00000 -0.00000 2.05248 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97854 -0.00000 -0.00000 0.00000 -0.00000 2.97854 R22 2.77334 -0.00000 0.00000 -0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 -0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 -0.00000 0.00000 2.99717 R26 2.54527 -0.00000 -0.00000 0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 -0.00000 0.00000 -0.00000 0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 0.00000 0.00000 -0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 -0.00000 0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27728 0.00000 0.00000 0.00000 0.00000 2.27728 A8 1.94944 0.00000 0.00000 -0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 -0.00000 0.00000 2.00039 A10 2.15890 -0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 0.00000 -0.00000 1.92621 A13 2.21286 0.00000 0.00000 -0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 0.00000 -0.00000 2.14411 A15 1.92440 0.00000 0.00000 -0.00000 0.00000 1.92440 A16 1.89002 0.00000 -0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 -0.00000 0.00000 -0.00000 1.96232 A19 1.87555 0.00000 0.00000 -0.00000 0.00000 1.87555 A20 1.90564 0.00000 -0.00000 0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 -0.00000 0.00000 1.97542 A22 2.00475 0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 0.00000 -0.00000 0.00000 -0.00000 2.00804 A24 2.11435 -0.00000 0.00000 -0.00000 0.00000 2.11435 A25 2.11269 -0.00000 -0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 0.00000 -0.00000 0.00000 2.02454 A27 2.16552 -0.00000 0.00000 -0.00000 0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 0.00000 -0.00000 1.95272 A29 2.07615 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 0.00000 -0.00000 2.09336 A31 2.09809 0.00000 -0.00000 0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 -0.00000 0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 -0.00000 0.00000 2.10185 A34 2.10759 -0.00000 0.00000 -0.00000 0.00000 2.10759 A35 2.07551 0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 0.00000 0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 -0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 -0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 -0.00000 0.00000 2.11885 A41 2.05895 0.00000 0.00000 -0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 -0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 0.00000 -0.00000 2.10810 A44 2.19298 0.00000 0.00000 -0.00000 0.00000 2.19298 A45 2.02696 -0.00000 0.00000 -0.00000 0.00000 2.02696 A46 2.12945 -0.00000 0.00000 -0.00000 0.00000 2.12945 A47 1.92664 0.00000 0.00000 -0.00000 0.00000 1.92664 A48 1.94661 -0.00000 -0.00000 0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 -0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 -0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 -0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 -0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 0.00000 -0.00000 2.08788 A60 2.07706 -0.00000 -0.00000 -0.00000 -0.00000 2.07706 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 0.00000 -0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 0.00000 -0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 -0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84935 -0.00000 0.00000 0.00000 0.00000 -0.84935 D6 1.68031 -0.00000 0.00001 -0.00000 0.00000 1.68031 D7 2.90250 0.00000 0.00001 -0.00000 0.00001 2.90250 D8 -0.00796 0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 -0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11802 0.00000 -0.00000 -0.00000 -0.00000 3.11802 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 -0.00000 0.00000 3.13527 D18 -3.11982 -0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01966 -0.00000 0.00000 0.00000 0.00000 0.01966 D20 -0.84164 -0.00000 -0.00001 -0.00000 -0.00001 -0.84165 D21 -2.99530 -0.00000 -0.00001 -0.00000 -0.00001 -2.99530 D22 1.21495 -0.00000 -0.00001 -0.00000 -0.00001 1.21494 D23 2.27164 -0.00000 -0.00001 -0.00000 -0.00001 2.27163 D24 0.11799 -0.00000 -0.00001 -0.00000 -0.00001 0.11798 D25 -1.95495 -0.00000 -0.00001 -0.00000 -0.00001 -1.95496 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 -0.00000 0.00000 -0.00000 1.17678 D31 -1.31005 -0.00000 -0.00000 0.00000 -0.00000 -1.31005 D32 -2.61581 -0.00000 -0.00000 0.00000 -0.00000 -2.61581 D33 -2.99542 -0.00000 -0.00000 0.00000 -0.00000 -2.99542 D34 0.80094 -0.00000 -0.00000 0.00000 -0.00000 0.80094 D35 -0.50482 -0.00000 -0.00000 0.00000 -0.00000 -0.50482 D36 -0.89806 -0.00000 -0.00000 0.00000 -0.00000 -0.89806 D37 2.89829 -0.00000 -0.00000 0.00000 -0.00000 2.89829 D38 1.59253 -0.00000 -0.00000 0.00000 -0.00000 1.59253 D39 -0.03306 -0.00000 0.00000 -0.00000 -0.00000 -0.03306 D40 -2.58384 -0.00000 -0.00000 0.00000 -0.00000 -2.58384 D41 2.44363 0.00000 0.00000 -0.00000 -0.00000 2.44362 D42 -0.10715 0.00000 -0.00000 -0.00000 -0.00000 -0.10715 D43 0.08074 -0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 -0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 -0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 -0.00000 0.00000 0.19780 D47 -2.87880 -0.00000 -0.00001 0.00001 -0.00000 -2.87880 D48 0.27920 -0.00000 -0.00001 0.00001 -0.00000 0.27920 D49 -0.25760 -0.00000 -0.00001 0.00000 -0.00000 -0.25760 D50 2.90040 -0.00000 -0.00001 0.00000 -0.00000 2.90040 D51 2.30481 -0.00000 -0.00001 0.00001 -0.00001 2.30480 D52 -0.82038 -0.00000 -0.00001 0.00001 -0.00001 -0.82038 D53 0.02713 0.00000 0.00001 -0.00001 0.00001 0.02713 D54 3.06911 0.00000 0.00001 -0.00001 0.00001 3.06912 D55 -2.54457 0.00000 0.00001 -0.00000 0.00000 -2.54456 D56 0.49742 0.00000 0.00001 -0.00000 0.00000 0.49742 D57 1.18261 -0.00000 0.00001 -0.00001 0.00001 1.18261 D58 -2.05859 -0.00000 0.00001 -0.00001 0.00000 -2.05859 D59 -0.23421 -0.00000 0.00000 -0.00000 0.00000 -0.23421 D60 -2.57214 -0.00000 0.00000 -0.00000 0.00000 -2.57214 D61 2.28111 -0.00000 -0.00000 0.00000 -0.00000 2.28111 D62 -0.05682 -0.00000 -0.00000 0.00000 -0.00000 -0.05682 D63 3.12940 0.00000 0.00000 -0.00000 0.00000 3.12940 D64 -0.20668 -0.00000 0.00000 -0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 -0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00000 0.00000 2.91833 D67 -2.84725 0.00000 0.00000 -0.00000 0.00000 -2.84724 D68 0.46482 0.00000 0.00000 -0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 -0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 -0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 0.00000 0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 0.00000 -0.00000 2.70798 D73 2.79024 0.00000 -0.00000 0.00000 -0.00000 2.79024 D74 -0.24871 -0.00000 -0.00000 0.00000 -0.00000 -0.24872 D75 -0.05474 -0.00000 -0.00001 -0.00000 -0.00001 -0.05475 D76 3.07018 -0.00000 -0.00001 -0.00000 -0.00001 3.07017 D77 1.28107 -0.00000 -0.00001 0.00000 -0.00001 1.28106 D78 -1.87719 -0.00000 -0.00001 0.00000 -0.00001 -1.87721 D79 -2.67218 -0.00000 -0.00001 0.00000 -0.00001 -2.67219 D80 0.45274 -0.00000 -0.00001 0.00000 -0.00001 0.45273 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95252 -0.00000 -0.00000 -0.00000 -0.00001 -2.95253 D86 0.18964 -0.00000 -0.00000 -0.00000 -0.00001 0.18964 D87 0.19962 -0.00000 -0.00000 -0.00000 -0.00001 0.19961 D88 -2.94140 -0.00000 -0.00000 -0.00000 -0.00001 -2.94141 D89 -3.13206 -0.00000 -0.00000 0.00000 -0.00000 -3.13206 D90 0.02180 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 -0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13405 0.00000 0.00000 -0.00000 0.00000 3.13405 D94 -0.00636 0.00000 0.00000 -0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00141 0.00000 0.00000 -0.00000 0.00000 -0.00141 D102 -3.13976 0.00000 0.00000 -0.00000 0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D105 0.00335 0.00000 -0.00000 0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D108 -0.00166 -0.00000 -0.00000 0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 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 0.000013 0.000004 NO Predicted change in Energy=-3.887491D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721846 5.243747 7.310637 2 9 0 -1.084176 8.017476 3.886650 3 9 0 3.937995 9.708400 4.055853 4 8 0 3.114093 5.633786 4.849454 5 1 0 3.284115 5.418556 3.910707 6 7 0 5.213032 7.482202 0.928326 7 7 0 4.354719 6.046550 2.436312 8 7 0 4.959637 7.083859 3.063271 9 7 0 2.065443 7.505612 8.473206 10 7 0 -0.534432 9.408739 15.376968 11 6 0 4.530746 6.334533 1.159210 12 6 0 5.460316 7.926963 2.149608 13 6 0 4.959981 7.156830 4.514380 14 6 0 3.561070 6.918532 5.052945 15 6 0 2.448756 8.030805 4.953232 16 6 0 1.090572 7.559642 4.614034 17 6 0 0.150193 8.435716 4.211140 18 6 0 0.392206 9.854526 4.357337 19 6 0 1.681716 10.263489 4.334140 20 6 0 2.691173 9.395234 4.469492 21 6 0 3.116223 7.540166 6.305738 22 6 0 2.335005 6.873584 7.367701 23 6 0 1.062632 5.467365 8.877216 24 6 0 1.343737 6.721195 9.345029 25 6 0 0.941893 7.282061 10.649759 26 6 0 0.408221 6.470596 11.658899 27 6 0 0.024755 7.012436 12.875021 28 6 0 0.177362 8.385450 13.100745 29 6 0 0.716047 9.205961 12.103653 30 6 0 1.093912 8.652888 10.890224 31 6 0 -0.216216 8.951386 14.359617 32 1 0 4.154021 5.693322 0.375734 33 1 0 5.983974 8.833257 2.413898 34 1 0 0.855410 6.507578 4.707236 35 1 0 -0.445348 10.491053 4.637816 36 1 0 3.761062 8.313018 6.711185 37 1 0 0.503698 4.675694 9.354138 38 1 0 0.298408 5.402897 11.505241 39 1 0 -0.386165 6.376949 13.651035 40 1 0 0.834880 10.268834 12.280693 41 1 0 1.511467 9.282085 10.113484 42 1 0 5.357494 8.124334 4.806925 43 1 0 5.603528 6.368690 4.913108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224081 0.000000 3 F 5.952988 5.301893 0.000000 4 O 2.854453 4.922848 4.232151 0.000000 5 H 3.745767 5.083005 4.341819 0.977998 0.000000 6 N 7.611371 6.978040 4.045133 4.816372 4.107792 7 N 5.597817 5.964026 4.025633 2.744592 1.927280 8 N 5.648843 6.170679 2.986166 2.949440 2.509732 9 N 2.566254 5.587360 5.279369 4.211291 5.163077 10 N 9.354338 11.587288 12.176208 11.763951 12.727058 11 C 6.849802 6.465182 4.486076 4.014456 3.156555 12 C 6.914625 6.771698 3.020720 4.248835 3.758913 13 C 4.686625 6.137312 2.786613 2.416452 2.488884 14 C 3.359289 4.913881 2.986575 1.375416 1.905608 15 C 3.722022 3.690445 2.416082 2.489808 2.934030 16 C 3.610200 2.338424 3.610616 2.803388 3.144925 17 C 4.718648 1.343088 3.998911 4.128312 4.360618 18 C 5.634643 2.403332 3.561582 5.046334 5.314174 19 C 5.836005 3.590958 2.340164 4.873541 5.120582 20 C 5.123138 4.060934 1.350458 3.804172 4.059285 21 C 2.868388 4.870643 3.230872 2.398969 3.203997 22 C 1.742294 5.011687 4.644793 2.913013 3.868944 23 C 1.714274 6.001466 7.035598 4.523168 5.440917 24 C 2.542552 6.113019 6.605222 4.952455 5.915556 25 C 3.989083 7.098269 7.638282 6.409274 7.373838 26 C 4.705119 8.063990 8.986044 7.374993 8.331388 27 C 6.080357 9.112115 10.017954 8.709443 9.670719 28 C 6.766172 9.307332 9.884464 9.180405 10.144515 29 C 6.299506 8.495436 8.683345 8.434125 9.384231 30 C 4.982970 7.361920 7.477403 7.048901 7.998223 31 C 8.196999 10.550288 11.135444 10.608517 11.572076 32 H 7.362776 6.720635 5.450761 4.593383 3.650790 33 H 7.418111 7.265896 2.765487 4.940119 4.603245 34 H 3.020873 2.591361 4.491313 2.425981 2.778315 35 H 6.274944 2.662881 4.490537 6.025567 6.337808 36 H 3.733386 5.616197 3.004860 3.326093 4.055622 37 H 2.445907 6.601687 8.074302 5.293795 6.157394 38 H 4.432404 8.172544 9.342234 7.230552 8.160370 39 H 6.777058 9.925813 11.039224 9.501154 10.452917 40 H 7.123178 8.900076 8.808599 9.049961 9.979009 41 H 4.920201 6.863676 6.539471 6.602159 7.519547 42 H 5.271081 6.507953 2.255738 3.352236 3.524677 43 H 4.699053 6.964014 3.829171 2.596425 2.699488 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175150 6.619194 6.149929 0.000000 10 N 15.668700 14.236175 13.682726 7.618607 0.000000 11 C 1.354978 1.320950 2.090666 7.806643 15.402968 12 C 1.323061 2.200113 1.340256 7.189617 14.597799 13 C 3.609666 2.432577 1.452942 4.916533 12.379640 14 C 4.478748 2.870017 2.437647 3.778855 11.382430 15 C 4.913457 3.728921 3.282253 3.579521 10.929427 16 C 5.530382 4.205541 4.195343 3.980766 11.040858 17 C 6.108879 5.151327 5.126000 4.764292 11.229033 18 C 6.373884 5.821728 5.496601 5.025683 11.067505 19 C 5.639621 5.341279 4.740245 4.988486 11.295395 20 C 4.749666 4.256159 3.530700 4.471234 11.374434 21 C 5.772048 4.328651 3.757657 2.408993 9.955203 22 C 7.079478 5.392757 5.045892 1.301639 8.877445 23 C 9.190770 7.256620 7.183429 2.307229 7.767356 24 C 9.294702 7.566474 7.257186 1.377042 6.865471 25 C 10.620214 8.979676 8.586987 2.459619 5.389694 26 C 11.800625 10.040456 9.745578 3.737149 4.831699 27 C 13.033128 11.342317 10.983105 4.876844 3.509231 28 C 13.203849 11.689777 11.194426 5.074750 2.595180 29 C 12.168901 10.801819 10.209793 4.229918 3.509902 30 C 10.843297 9.428387 8.869435 2.846418 4.832565 31 C 14.561416 13.095676 12.565212 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556612 16.150014 33 H 2.150959 3.228113 2.128696 7.337080 14.521088 34 H 5.849695 4.196999 4.458632 4.079556 11.144127 35 H 7.404780 6.902236 6.580428 5.470570 10.793921 36 H 6.019961 4.874817 4.031710 2.575218 9.733842 37 H 10.052294 8.035291 8.076487 3.350153 7.730066 38 H 11.846864 9.955572 9.788746 4.091095 5.632997 39 H 13.944172 12.180113 11.881838 5.839023 3.491786 40 H 12.482379 11.275140 10.588605 4.862781 3.493093 41 H 10.065202 8.802939 8.150311 2.480576 5.648541 42 H 3.934048 3.307952 2.069108 4.966088 12.169236 43 H 4.155825 2.792457 2.085175 5.146352 12.506351 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536846 0.000000 14 C 4.054935 3.612954 1.517824 0.000000 15 C 4.648293 4.115895 2.694935 1.576178 0.000000 16 C 5.027077 5.030207 3.891596 2.589792 1.477062 17 C 5.737464 5.718929 4.986137 3.826821 2.449091 18 C 6.304433 5.854511 5.307239 4.375571 2.812551 19 C 5.799470 4.950692 4.520048 3.903509 2.440594 20 C 4.869280 3.899466 3.187469 2.689087 1.467800 21 C 5.471853 4.787254 2.599106 1.467586 1.586037 22 C 6.607361 6.172979 3.887437 2.619800 2.679881 23 C 8.505728 8.405353 6.089167 4.793029 4.887761 24 C 8.792848 8.377004 6.049973 4.835028 4.714237 25 C 10.190594 9.648037 7.335093 6.190038 5.939838 26 C 11.280833 10.866061 8.499034 7.333466 7.180807 27 C 12.570749 12.058863 9.709666 8.584824 8.346711 28 C 12.874722 12.167466 9.904979 8.852594 8.465635 29 C 11.940597 11.100763 8.933475 7.939709 7.450623 30 C 10.577298 9.797491 7.605003 6.570288 6.121312 31 C 14.269980 13.503955 11.266860 10.247660 9.819859 32 H 1.080236 3.137226 4.463162 4.871246 5.415279 33 H 3.151148 1.079554 2.875934 4.062168 4.426050 34 H 5.111412 5.455389 4.160075 2.758440 2.217991 35 H 7.357912 6.902362 6.352154 5.383922 3.811580 36 H 5.944009 4.883082 2.756833 2.175855 2.211829 37 H 9.280393 9.329740 7.031198 5.733943 5.865832 38 H 11.216996 10.979257 8.583629 7.387438 7.379615 39 H 13.424735 12.994873 10.614517 9.476346 9.296440 40 H 12.362263 11.380594 9.328271 8.420034 7.829754 41 H 9.898643 8.991834 6.910783 5.949479 5.391883 42 H 4.146411 2.666620 1.086123 2.177527 2.913917 43 H 3.904328 3.175793 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639224 3.739878 4.070970 3.655338 2.644569 22 C 3.098705 4.144579 4.660770 4.595730 3.858133 23 C 4.749013 5.604990 6.334505 6.635179 6.124404 24 C 4.811382 5.542648 5.966594 6.145818 5.721619 25 C 6.043933 6.588893 6.820140 7.023054 6.761744 26 C 7.161127 7.706970 8.047611 8.346251 8.090299 27 C 8.347413 8.780904 8.986848 9.287707 9.134573 28 C 8.575557 8.889788 8.868570 9.090845 9.046405 29 C 7.677566 7.950171 7.780162 7.900393 7.887798 30 C 6.370695 6.748921 6.679442 6.776562 6.657937 31 C 9.930812 10.168174 10.061385 10.287563 10.318163 32 H 5.552573 6.185605 6.878956 6.532052 5.709898 33 H 5.514352 6.117281 6.007313 4.923649 3.922222 34 H 1.082048 2.112146 3.396917 3.863786 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478093 4.393592 4.389309 3.711921 2.709435 37 H 5.579441 6.380686 7.197273 7.603390 7.135745 38 H 7.264145 7.900877 8.421302 8.772889 8.435985 39 H 9.232925 9.676664 9.953504 10.304652 10.143017 40 H 8.135279 8.303421 7.946521 7.991550 8.076129 41 H 5.778227 6.116131 5.891830 5.864550 5.767074 42 H 4.308447 5.250515 5.277289 4.279119 2.972931 43 H 4.677027 5.874029 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093733 4.721151 3.028611 2.508382 1.400587 27 C 7.279502 5.973868 4.409861 3.779599 2.421906 28 C 7.451411 6.309434 5.209331 4.270313 2.794514 29 C 6.492421 5.521798 4.950467 3.765376 2.422025 30 C 5.132778 4.136956 3.768387 2.486258 1.400036 31 C 8.829590 7.727411 6.620467 5.705549 4.229765 32 H 6.297048 7.320481 9.048919 9.455289 10.881059 33 H 5.004248 6.457202 8.793368 8.604254 9.780501 34 H 2.955118 3.066143 4.302756 4.668321 5.993403 35 H 4.916756 5.316833 6.744179 6.290509 6.954532 36 H 1.085129 2.129935 4.480062 3.913374 4.952066 37 H 4.931858 3.482863 1.080094 2.211294 2.943433 38 H 6.288309 4.840442 2.737647 2.738090 2.162679 39 H 8.220291 6.865253 5.071066 4.653252 3.404501 40 H 6.953434 6.157564 5.889791 4.632796 3.404733 41 H 4.484244 3.744117 4.035084 2.678957 2.147580 42 H 2.758802 4.154202 6.486339 6.218797 7.371951 43 H 3.081957 4.118639 6.094774 6.157273 7.448104 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914066 13.229628 13.601003 12.716225 11.343624 33 H 11.051752 12.176320 12.170702 11.035457 9.787408 34 H 6.966129 8.225422 8.627696 7.874495 6.548937 35 H 8.135617 8.953955 8.743140 7.664139 6.696326 36 H 6.254273 7.324232 7.326297 6.256850 4.969263 37 H 2.922792 4.252807 5.282599 5.303607 4.304182 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612763 9.734916 9.782096 8.715227 7.447418 43 H 8.515121 9.743160 10.027363 9.145574 7.828162 31 32 33 34 35 31 C 0.000000 32 H 15.008762 0.000000 33 H 13.459440 4.166778 0.000000 34 H 10.014441 5.505067 6.080325 0.000000 35 H 9.845634 7.895427 7.002162 4.191046 0.000000 36 H 8.644349 6.866962 4.866072 3.964623 5.170742 37 H 6.622284 9.745366 9.771677 5.007313 7.547369 38 H 4.583020 11.782021 11.258133 6.909662 8.579279 39 H 2.675573 14.046860 13.148589 9.030510 9.907950 40 H 2.676266 13.178773 11.221751 8.456046 7.752544 41 H 4.596075 10.709159 8.915626 6.111940 5.939164 42 H 11.090725 5.195539 2.573253 4.784621 6.269205 43 H 11.391939 4.810920 3.530564 4.754607 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591036 2.279959 0.000000 39 H 8.313205 4.706321 2.453946 0.000000 40 H 6.588413 6.321204 4.956457 4.302970 0.000000 41 H 4.192303 4.776090 4.296114 4.955309 2.475528 42 H 2.492068 7.491968 8.824285 10.689306 8.995006 43 H 3.226170 6.971172 8.516647 10.593766 9.603772 41 42 43 41 H 0.000000 42 H 6.655214 0.000000 43 H 7.230266 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257192 0.0643490 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7261722049 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6920285146 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000008 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1764. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2639 634. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1764. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3228 3102. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001340 -0.000000330 -0.000000091 2 9 -0.000000173 -0.000001724 0.000000008 3 9 -0.000001078 0.000001196 0.000000094 4 8 0.000001193 0.000000695 -0.000000050 5 1 0.000001287 0.000000786 -0.000000115 6 7 0.000000145 0.000002075 0.000000064 7 7 0.000000907 0.000001434 -0.000000090 8 7 0.000000350 0.000001820 -0.000000033 9 7 -0.000000016 -0.000000139 -0.000000051 10 7 -0.000001143 -0.000001943 0.000000023 11 6 0.000000727 0.000001589 0.000000034 12 6 -0.000000092 0.000002093 0.000000022 13 6 0.000000254 0.000001724 0.000000019 14 6 0.000000269 0.000000730 -0.000000032 15 6 -0.000000139 0.000000343 0.000000049 16 6 0.000000014 -0.000000505 0.000000009 17 6 -0.000000505 -0.000001035 -0.000000023 18 6 -0.000001175 -0.000000875 0.000000117 19 6 -0.000001588 -0.000000197 0.000000082 20 6 -0.000001194 0.000000405 0.000000095 21 6 0.000000103 0.000000579 -0.000000005 22 6 0.000000398 0.000000112 0.000000011 23 6 0.000001278 -0.000000720 -0.000000130 24 6 0.000000442 -0.000000556 -0.000000041 25 6 0.000000139 -0.000000850 -0.000000025 26 6 0.000000638 -0.000001217 -0.000000093 27 6 0.000000288 -0.000001492 -0.000000028 28 6 -0.000000525 -0.000001457 -0.000000024 29 6 -0.000001017 -0.000001044 0.000000039 30 6 -0.000000677 -0.000000845 0.000000014 31 6 -0.000000884 -0.000001663 0.000000131 32 1 0.000001154 0.000001448 -0.000000071 33 1 -0.000000659 0.000002385 0.000000102 34 1 0.000000641 -0.000000677 -0.000000054 35 1 -0.000001633 -0.000001408 0.000000084 36 1 -0.000000402 0.000000915 0.000000069 37 1 0.000001647 -0.000001070 -0.000000143 38 1 0.000001237 -0.000001290 -0.000000105 39 1 0.000000646 -0.000001773 -0.000000067 40 1 -0.000001634 -0.000000998 0.000000101 41 1 -0.000001028 -0.000000515 0.000000051 42 1 -0.000000291 0.000001942 0.000000061 43 1 0.000000754 0.000002051 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002385 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 0.000000180 RMS 0.000000048 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 22 109 DE= -6.82D-12 DEPred=-3.89D-11 R= 1.75D-01 Trust test= 1.75D-01 RLast= 4.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00180 0.00248 0.00358 0.00919 0.01092 Eigenvalues --- 0.01229 0.01388 0.01512 0.01622 0.01815 Eigenvalues --- 0.01890 0.01902 0.01977 0.02051 0.02099 Eigenvalues --- 0.02114 0.02134 0.02153 0.02159 0.02190 Eigenvalues --- 0.02206 0.02213 0.02229 0.02281 0.02388 Eigenvalues --- 0.02480 0.02517 0.02574 0.02640 0.02729 Eigenvalues --- 0.02917 0.03361 0.04667 0.05279 0.05584 Eigenvalues --- 0.05745 0.06449 0.06582 0.07123 0.07232 Eigenvalues --- 0.07565 0.08347 0.09089 0.10423 0.12350 Eigenvalues --- 0.13310 0.15090 0.15730 0.15896 0.15962 Eigenvalues --- 0.15999 0.16002 0.16009 0.16027 0.16144 Eigenvalues --- 0.16566 0.17658 0.18745 0.20311 0.21093 Eigenvalues --- 0.22012 0.22337 0.22819 0.23033 0.23847 Eigenvalues --- 0.23910 0.24418 0.24447 0.24940 0.25011 Eigenvalues --- 0.25134 0.25633 0.25945 0.26020 0.27727 Eigenvalues --- 0.29130 0.30095 0.30546 0.31365 0.32416 Eigenvalues --- 0.33251 0.33554 0.34273 0.34849 0.35044 Eigenvalues --- 0.35095 0.35169 0.35301 0.35396 0.35416 Eigenvalues --- 0.35461 0.35511 0.35670 0.35729 0.35808 Eigenvalues --- 0.35997 0.36075 0.36682 0.40447 0.41664 Eigenvalues --- 0.42372 0.42562 0.44269 0.45836 0.46524 Eigenvalues --- 0.46683 0.47910 0.48398 0.48856 0.50209 Eigenvalues --- 0.50425 0.51248 0.52177 0.52806 0.53467 Eigenvalues --- 0.55795 0.56770 0.57372 0.58360 0.62114 Eigenvalues --- 0.64699 0.67639 1.28416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-6.07016316D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72627 0.27373 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 -0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 -0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 -0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 -0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 -0.00000 0.00000 0.00000 2.86827 R19 2.05248 0.00000 0.00000 -0.00000 -0.00000 2.05248 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97854 0.00000 0.00000 0.00000 0.00000 2.97855 R22 2.77334 0.00000 -0.00000 -0.00000 -0.00000 2.77334 R23 2.79124 0.00000 -0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 -0.00000 -0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 -0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 0.00000 0.00000 -0.00000 0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 -0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 -0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 0.00000 0.00000 1.86615 A3 1.79420 0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 -0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27728 -0.00000 -0.00000 0.00000 0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 0.00000 -0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 -0.00000 0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 -0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92440 -0.00000 -0.00000 0.00000 0.00000 1.92440 A16 1.89002 -0.00000 -0.00000 0.00000 0.00000 1.89002 A17 1.90531 0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 -0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 -0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 -0.00000 -0.00000 2.11435 A25 2.11269 0.00000 -0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 -0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 0.00000 -0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07615 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09809 A32 2.08312 0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 -0.00000 0.00000 0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 0.00000 0.00000 2.16626 A40 2.11885 -0.00000 -0.00000 0.00000 0.00000 2.11885 A41 2.05895 -0.00000 -0.00000 0.00000 0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 0.00000 -0.00000 2.19298 A45 2.02696 0.00000 -0.00000 0.00000 0.00000 2.02696 A46 2.12945 0.00000 -0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 -0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 -0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07706 -0.00000 0.00000 0.00000 0.00000 2.07706 A61 2.10750 0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 0.00000 0.00000 2.09703 A68 2.09245 0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 0.00000 0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84935 0.00000 -0.00000 0.00001 0.00001 -0.84934 D6 1.68031 -0.00000 -0.00000 0.00001 0.00001 1.68032 D7 2.90250 -0.00000 -0.00000 0.00001 0.00001 2.90251 D8 -0.00796 -0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 0.00000 -0.00000 -0.00074 D13 3.11802 -0.00000 0.00000 -0.00000 -0.00000 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 0.00000 -0.00000 0.00000 0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 0.00000 0.00000 -3.11981 D19 0.01966 0.00000 -0.00000 0.00000 0.00000 0.01966 D20 -0.84165 0.00000 0.00000 -0.00001 -0.00001 -0.84166 D21 -2.99530 0.00000 0.00000 -0.00001 -0.00001 -2.99531 D22 1.21494 0.00000 0.00000 -0.00001 -0.00001 1.21493 D23 2.27163 0.00000 0.00000 -0.00002 -0.00001 2.27162 D24 0.11798 0.00000 0.00000 -0.00002 -0.00001 0.11797 D25 -1.95496 0.00000 0.00000 -0.00001 -0.00001 -1.95498 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 -0.00000 -0.00000 -3.13482 D30 1.17678 0.00000 0.00000 -0.00000 -0.00000 1.17677 D31 -1.31005 0.00000 0.00000 -0.00001 -0.00001 -1.31006 D32 -2.61581 0.00000 0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 0.00000 0.00000 -0.00000 -0.00000 -2.99542 D34 0.80094 0.00000 0.00000 -0.00001 -0.00001 0.80093 D35 -0.50482 0.00000 0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89806 0.00000 0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 0.00000 0.00000 -0.00001 -0.00001 2.89828 D38 1.59253 0.00000 0.00000 -0.00000 -0.00000 1.59253 D39 -0.03306 -0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 -0.00000 0.00000 0.00000 0.00000 2.44363 D42 -0.10715 -0.00000 0.00000 0.00000 0.00000 -0.10715 D43 0.08074 0.00000 -0.00000 -0.00000 -0.00000 0.08073 D44 2.67714 0.00000 -0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 -0.00000 0.00000 -0.00000 -0.00000 -2.87880 D48 0.27920 -0.00000 0.00000 -0.00000 -0.00000 0.27920 D49 -0.25760 0.00000 0.00000 -0.00000 0.00000 -0.25760 D50 2.90040 0.00000 0.00000 -0.00000 -0.00000 2.90040 D51 2.30480 0.00000 0.00000 -0.00000 0.00000 2.30480 D52 -0.82038 0.00000 0.00000 -0.00000 0.00000 -0.82038 D53 0.02713 -0.00000 -0.00000 0.00000 -0.00000 0.02713 D54 3.06912 -0.00000 -0.00000 0.00000 -0.00000 3.06912 D55 -2.54456 -0.00000 -0.00000 0.00000 -0.00000 -2.54456 D56 0.49742 -0.00000 -0.00000 0.00000 -0.00000 0.49742 D57 1.18261 0.00000 -0.00000 0.00000 -0.00000 1.18261 D58 -2.05859 0.00000 -0.00000 0.00000 -0.00000 -2.05859 D59 -0.23421 0.00000 -0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57214 0.00000 -0.00000 -0.00000 -0.00000 -2.57214 D61 2.28111 0.00000 0.00000 -0.00000 -0.00000 2.28111 D62 -0.05682 0.00000 0.00000 -0.00000 -0.00000 -0.05682 D63 3.12940 0.00000 -0.00000 -0.00000 -0.00000 3.12940 D64 -0.20668 0.00000 -0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 -0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 0.00000 0.00000 2.91833 D67 -2.84724 0.00000 -0.00000 0.00000 0.00000 -2.84724 D68 0.46482 -0.00000 -0.00000 0.00000 0.00000 0.46482 D69 0.48524 0.00000 -0.00000 0.00000 0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 0.00000 0.00000 -0.00000 -0.00000 2.70798 D73 2.79024 0.00000 0.00000 0.00000 0.00000 2.79024 D74 -0.24872 0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05475 0.00000 0.00000 0.00001 0.00001 -0.05474 D76 3.07017 0.00000 0.00000 0.00001 0.00001 3.07018 D77 1.28106 0.00000 0.00000 0.00001 0.00001 1.28107 D78 -1.87721 0.00000 0.00000 0.00001 0.00001 -1.87720 D79 -2.67219 0.00000 0.00000 0.00001 0.00001 -2.67218 D80 0.45273 0.00000 0.00000 0.00001 0.00001 0.45274 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 -0.00000 0.00000 -0.00000 3.13898 D83 -3.12191 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95253 0.00000 0.00000 0.00002 0.00002 -2.95251 D86 0.18964 0.00000 0.00000 0.00002 0.00002 0.18966 D87 0.19961 0.00000 0.00000 0.00002 0.00002 0.19963 D88 -2.94141 0.00000 0.00000 0.00002 0.00002 -2.94139 D89 -3.13206 0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13405 -0.00000 -0.00000 0.00000 0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00141 -0.00000 -0.00000 0.00000 0.00000 -0.00141 D102 -3.13976 -0.00000 -0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00438 -0.00000 -0.00000 0.00000 -0.00000 -0.00438 D105 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.135957D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721852 5.243742 7.310638 2 9 0 -1.084176 8.017499 3.886666 3 9 0 3.938004 9.708401 4.055857 4 8 0 3.114086 5.633786 4.849448 5 1 0 3.284113 5.418555 3.910701 6 7 0 5.213024 7.482198 0.928322 7 7 0 4.354726 6.046538 2.436310 8 7 0 4.959636 7.083852 3.063268 9 7 0 2.065443 7.505610 8.473203 10 7 0 -0.534441 9.408740 15.376962 11 6 0 4.530749 6.334522 1.159208 12 6 0 5.460305 7.926961 2.149603 13 6 0 4.959980 7.156823 4.514376 14 6 0 3.561069 6.918529 5.052942 15 6 0 2.448760 8.030809 4.953237 16 6 0 1.090573 7.559654 4.614042 17 6 0 0.150196 8.435732 4.211154 18 6 0 0.392217 9.854541 4.357354 19 6 0 1.681728 10.263497 4.334153 20 6 0 2.691182 9.395238 4.469500 21 6 0 3.116228 7.540161 6.305739 22 6 0 2.335008 6.873580 7.367701 23 6 0 1.062635 5.467361 8.877215 24 6 0 1.343737 6.721193 9.345027 25 6 0 0.941890 7.282060 10.649756 26 6 0 0.408241 6.470591 11.658904 27 6 0 0.024773 7.012432 12.875025 28 6 0 0.177355 8.385451 13.100740 29 6 0 0.716018 9.205965 12.103639 30 6 0 1.093885 8.652891 10.890211 31 6 0 -0.216224 8.951386 14.359611 32 1 0 4.154029 5.693307 0.375732 33 1 0 5.983955 8.833260 2.413892 34 1 0 0.855407 6.507590 4.707241 35 1 0 -0.445334 10.491071 4.637838 36 1 0 3.761073 8.313008 6.711187 37 1 0 0.503701 4.675691 9.354138 38 1 0 0.298448 5.402889 11.505254 39 1 0 -0.386130 6.376943 13.651047 40 1 0 0.834833 10.268841 12.280671 41 1 0 1.511424 9.282091 10.113463 42 1 0 5.357496 8.124326 4.806921 43 1 0 5.603526 6.368682 4.913104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224088 0.000000 3 F 5.952992 5.301893 0.000000 4 O 2.854454 4.922848 4.232152 0.000000 5 H 3.745770 5.083014 4.341823 0.977998 0.000000 6 N 7.611369 6.978042 4.045137 4.816368 4.107786 7 N 5.597820 5.964048 4.025647 2.744592 1.927279 8 N 5.648842 6.170684 2.986172 2.949439 2.509729 9 N 2.566254 5.587347 5.279368 4.211292 5.163079 10 N 9.354338 11.587262 12.176205 11.763952 12.727060 11 C 6.849803 6.465201 4.486088 4.014454 3.156551 12 C 6.914621 6.771692 3.020717 4.248831 3.758907 13 C 4.686623 6.137312 2.786615 2.416452 2.488882 14 C 3.359289 4.913881 2.986577 1.375416 1.905608 15 C 3.722026 3.690445 2.416082 2.489809 2.934036 16 C 3.610207 2.338424 3.610617 2.803388 3.144934 17 C 4.718655 1.343088 3.998912 4.128312 4.360627 18 C 5.634650 2.403332 3.561582 5.046335 5.314182 19 C 5.836010 3.590958 2.340164 4.873541 5.120588 20 C 5.123143 4.060934 1.350458 3.804173 4.059290 21 C 2.868388 4.870642 3.230874 2.398969 3.203998 22 C 1.742294 5.011683 4.644794 2.913014 3.868946 23 C 1.714274 6.001465 7.035599 4.523169 5.440920 24 C 2.542552 6.113009 6.605222 4.952457 5.915558 25 C 3.989083 7.098253 7.638280 6.409276 7.373840 26 C 4.705119 8.063989 8.986043 7.374994 8.331391 27 C 6.080357 9.112109 10.017952 8.709444 9.670721 28 C 6.766171 9.307309 9.884461 9.180406 10.144517 29 C 6.299505 8.495398 8.683341 8.434126 9.384232 30 C 4.982969 7.361883 7.477399 7.048903 7.998224 31 C 8.196998 10.550264 11.135440 10.608518 11.572078 32 H 7.362779 6.720663 5.450777 4.593382 3.650787 33 H 7.418106 7.265880 2.765472 4.940113 4.603238 34 H 3.020879 2.591361 4.491314 2.425981 2.778324 35 H 6.274951 2.662882 4.490537 6.025567 6.337817 36 H 3.733384 5.616198 3.004863 3.326093 4.055622 37 H 2.445907 6.601688 8.074304 5.293797 6.157397 38 H 4.432404 8.172559 9.342233 7.230553 8.160373 39 H 6.777058 9.925816 11.039222 9.501155 10.452920 40 H 7.123177 8.900026 8.808594 9.049962 9.979011 41 H 4.920200 6.863624 6.539467 6.602160 7.519548 42 H 5.271079 6.507950 2.255736 3.352236 3.524674 43 H 4.699049 6.964016 3.829172 2.596428 2.699487 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175149 6.619199 6.149930 0.000000 10 N 15.668698 14.236180 13.682728 7.618607 0.000000 11 C 1.354978 1.320950 2.090666 7.806646 15.402970 12 C 1.323061 2.200114 1.340256 7.189614 14.597797 13 C 3.609666 2.432576 1.452942 4.916535 12.379643 14 C 4.478747 2.870022 2.437648 3.778855 11.382431 15 C 4.913458 3.728936 3.282257 3.579516 10.929420 16 C 5.530383 4.205560 4.195347 3.980756 11.040844 17 C 6.108882 5.151349 5.126006 4.764280 11.229013 18 C 6.373889 5.821750 5.496607 5.025672 11.067484 19 C 5.639625 5.341300 4.740251 4.988478 11.295381 20 C 4.749669 4.256177 3.530705 4.471229 11.374425 21 C 5.772047 4.328657 3.757657 2.408993 9.955203 22 C 7.079477 5.392761 5.045892 1.301639 8.877445 23 C 9.190767 7.256623 7.183429 2.307229 7.767356 24 C 9.294700 7.566478 7.257186 1.377042 6.865471 25 C 10.620213 8.979680 8.586988 2.459619 5.389694 26 C 11.800622 10.040459 9.745576 3.737147 4.831699 27 C 13.033125 11.342320 10.983104 4.876843 3.509230 28 C 13.203847 11.689782 11.194428 5.074750 2.595180 29 C 12.168901 10.801825 10.209797 4.229919 3.509902 30 C 10.843296 9.428394 8.869439 2.846420 4.832565 31 C 14.561414 13.095681 12.565213 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556616 16.150018 33 H 2.150959 3.228113 2.128696 7.337074 14.521082 34 H 5.849694 4.197015 4.458635 4.079547 11.144114 35 H 7.404785 6.902259 6.580434 5.470558 10.793894 36 H 6.019961 4.874821 4.031710 2.575220 9.733844 37 H 10.052292 8.035294 8.076487 3.350152 7.730064 38 H 11.846860 9.955573 9.788741 4.091092 5.632998 39 H 13.944169 12.180116 11.881835 5.839021 3.491786 40 H 12.482379 11.275148 10.588611 4.862783 3.493093 41 H 10.065202 8.802946 8.150318 2.480579 5.648541 42 H 3.934048 3.307953 2.069108 4.966090 12.169239 43 H 4.155827 2.792451 2.085175 5.146353 12.506355 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536846 0.000000 14 C 4.054937 3.612951 1.517824 0.000000 15 C 4.648304 4.115890 2.694935 1.576178 0.000000 16 C 5.027091 5.030202 3.891596 2.589792 1.477062 17 C 5.737482 5.718924 4.986138 3.826822 2.449091 18 C 6.304452 5.854506 5.307240 4.375572 2.812551 19 C 5.799487 4.950688 4.520049 3.903510 2.440594 20 C 4.869294 3.899462 3.187470 2.689088 1.467800 21 C 5.471857 4.787251 2.599105 1.467586 1.586036 22 C 6.607363 6.172976 3.887437 2.619800 2.679880 23 C 8.505729 8.405350 6.089166 4.793029 4.887762 24 C 8.792850 8.377001 6.049974 4.835028 4.714233 25 C 10.190596 9.648034 7.335095 6.190038 5.939833 26 C 11.280834 10.866056 8.499031 7.333465 7.180806 27 C 12.570751 12.058858 9.709664 8.584823 8.346708 28 C 12.874725 12.167463 9.904982 8.852594 8.465628 29 C 11.940600 11.100763 8.933482 7.939710 7.450613 30 C 10.577301 9.797491 7.605010 6.570290 6.121302 31 C 14.269982 13.503952 11.266863 10.247660 9.819852 32 H 1.080236 3.137226 4.463162 4.871249 5.415294 33 H 3.151148 1.079554 2.875934 4.062162 4.426037 34 H 5.111422 5.455384 4.160075 2.758439 2.217991 35 H 7.357932 6.902358 6.352155 5.383923 3.811580 36 H 5.944012 4.883080 2.756831 2.175855 2.211829 37 H 9.280394 9.329738 7.031197 5.733943 5.865833 38 H 11.216996 10.979250 8.583621 7.387435 7.379617 39 H 13.424737 12.994867 10.614512 9.476344 9.296439 40 H 12.362266 11.380595 9.328282 8.420037 7.829741 41 H 9.898646 8.991836 6.910794 5.949483 5.391868 42 H 4.146411 2.666620 1.086123 2.177527 2.913915 43 H 3.904325 3.175796 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781829 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338353 0.000000 21 C 2.639223 3.739877 4.070970 3.655339 2.644570 22 C 3.098702 4.144576 4.660767 4.595729 3.858133 23 C 4.749012 5.604989 6.334505 6.635180 6.124405 24 C 4.811375 5.542639 5.966586 6.145813 5.721616 25 C 6.043923 6.588880 6.820126 7.023045 6.761738 26 C 7.161126 7.706968 8.047609 8.346249 8.090298 27 C 8.347409 8.780899 8.986842 9.287703 9.134570 28 C 8.575544 8.889770 8.868551 9.090832 9.046397 29 C 7.677545 7.950140 7.780130 7.900371 7.887786 30 C 6.370674 6.748890 6.679411 6.776541 6.657925 31 C 9.930799 10.168154 10.061364 10.287549 10.318155 32 H 5.552593 6.185631 6.878983 6.532076 5.709917 33 H 5.514338 6.117264 6.007295 4.923631 3.922206 34 H 1.082048 2.112146 3.396917 3.863786 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478093 4.393593 4.389310 3.711923 2.709437 37 H 5.579442 6.380687 7.197275 7.603392 7.135747 38 H 7.264152 7.900887 8.421311 8.772894 8.435987 39 H 9.232926 9.676665 9.953504 10.304652 10.143016 40 H 8.135251 8.303381 7.946478 7.991521 8.076114 41 H 5.778196 6.116087 5.891784 5.864519 5.767058 42 H 4.308444 5.250513 5.277286 4.279116 2.972928 43 H 4.677029 5.874031 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.889247 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093731 4.721150 3.028613 2.508382 1.400587 27 C 7.279500 5.973867 4.409862 3.779599 2.421906 28 C 7.451411 6.309434 5.209330 4.270313 2.794514 29 C 6.492423 5.521798 4.950466 3.765376 2.422025 30 C 5.132780 4.136957 3.768386 2.486257 1.400036 31 C 8.829590 7.727411 6.620466 5.705549 4.229764 32 H 6.297053 7.320486 9.048922 9.455292 10.881063 33 H 5.004241 6.457196 8.793362 8.604248 9.780495 34 H 2.955116 3.066139 4.302755 4.668314 5.993393 35 H 4.916756 5.316831 6.744179 6.290499 6.954516 36 H 1.085129 2.129935 4.480062 3.913375 4.952067 37 H 4.931858 3.482863 1.080094 2.211294 2.943432 38 H 6.288305 4.840440 2.737650 2.738090 2.162679 39 H 8.220289 6.865252 5.071068 4.653252 3.404501 40 H 6.953437 6.157565 5.889789 4.632796 3.404733 41 H 4.484248 3.744119 4.035081 2.678956 2.147580 42 H 2.758801 4.154202 6.486338 6.218798 7.371954 43 H 3.081955 4.118638 6.094772 6.157273 7.448106 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914070 13.229633 13.601007 12.716229 11.343628 33 H 11.051744 12.176312 12.170696 11.035454 9.787405 34 H 6.966128 8.225419 8.627684 7.874475 6.548916 35 H 8.135614 8.953948 8.743116 7.664099 6.696288 36 H 6.254270 7.324230 7.326300 6.256858 4.969271 37 H 2.922794 4.252808 5.282598 5.303604 4.304179 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407723 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612760 9.734914 9.782099 8.715236 7.447427 43 H 8.515116 9.743157 10.027366 9.145584 7.828172 31 32 33 34 35 31 C 0.000000 32 H 15.008767 0.000000 33 H 13.459435 4.166778 0.000000 34 H 10.014429 5.505083 6.080312 0.000000 35 H 9.845608 7.895456 7.002145 4.191046 0.000000 36 H 8.644352 6.866967 4.866067 3.964621 5.170744 37 H 6.622283 9.745368 9.771672 5.007314 7.547370 38 H 4.583020 11.782025 11.258122 6.909671 8.579290 39 H 2.675573 14.046864 13.148579 9.030512 9.907951 40 H 2.676266 13.178777 11.221751 8.456020 7.752491 41 H 4.596075 10.709162 8.915626 6.111911 5.939108 42 H 11.090729 5.195539 2.573252 4.784619 6.269202 43 H 11.391943 4.810916 3.530571 4.754609 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591028 2.279967 0.000000 39 H 8.313201 4.706324 2.453947 0.000000 40 H 6.588424 6.321201 4.956458 4.302970 0.000000 41 H 4.192318 4.776086 4.296114 4.955309 2.475529 42 H 2.492066 7.491968 8.824276 10.689301 8.995019 43 H 3.226165 6.971170 8.516634 10.593758 9.603788 41 42 43 41 H 0.000000 42 H 6.655229 0.000000 43 H 7.230283 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257192 0.0643491 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7260814198 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6919377330 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000018 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2151 376. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2491 2279. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001334 -0.000000200 -0.000000145 2 9 -0.000000261 -0.000001770 -0.000000044 3 9 -0.000001193 0.000001144 0.000000134 4 8 0.000001116 0.000000573 -0.000000077 5 1 0.000001283 0.000000761 -0.000000096 6 7 0.000000124 0.000001945 0.000000020 7 7 0.000000833 0.000001486 -0.000000005 8 7 0.000000316 0.000001766 0.000000053 9 7 0.000000086 -0.000000149 -0.000000013 10 7 -0.000001148 -0.000001909 0.000000125 11 6 0.000000866 0.000001712 -0.000000112 12 6 -0.000000100 0.000002068 0.000000018 13 6 0.000000259 0.000001698 0.000000070 14 6 0.000000514 0.000001090 0.000000023 15 6 -0.000000291 0.000000143 -0.000000012 16 6 0.000000071 -0.000000536 -0.000000010 17 6 -0.000000387 -0.000000925 0.000000056 18 6 -0.000001338 -0.000001039 0.000000018 19 6 -0.000001468 -0.000000088 0.000000112 20 6 -0.000000982 0.000000409 0.000000121 21 6 -0.000000080 0.000000501 0.000000097 22 6 0.000000460 0.000000080 -0.000000058 23 6 0.000001161 -0.000000730 -0.000000096 24 6 0.000000495 -0.000000587 -0.000000058 25 6 0.000000151 -0.000000867 -0.000000032 26 6 0.000000499 -0.000001218 -0.000000030 27 6 0.000000226 -0.000001339 -0.000000067 28 6 -0.000000553 -0.000001363 0.000000142 29 6 -0.000000971 -0.000001188 0.000000226 30 6 -0.000000591 -0.000000756 0.000000066 31 6 -0.000000777 -0.000001828 -0.000000272 32 1 0.000001142 0.000001454 -0.000000063 33 1 -0.000000677 0.000002398 0.000000089 34 1 0.000000641 -0.000000642 -0.000000057 35 1 -0.000001646 -0.000001384 0.000000091 36 1 -0.000000432 0.000000961 0.000000018 37 1 0.000001643 -0.000001080 -0.000000151 38 1 0.000001127 -0.000001288 -0.000000165 39 1 0.000000561 -0.000001765 -0.000000133 40 1 -0.000001520 -0.000001034 0.000000112 41 1 -0.000000941 -0.000000528 0.000000084 42 1 -0.000000270 0.000001955 0.000000060 43 1 0.000000717 0.000002069 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002398 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 0.000000454 RMS 0.000000096 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 22 110 DE= 2.00D-11 DEPred=-1.14D-11 R=-1.76D+00 Trust test=-1.76D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00034 0.00170 0.00310 0.01083 0.01109 Eigenvalues --- 0.01234 0.01440 0.01522 0.01611 0.01808 Eigenvalues --- 0.01893 0.01907 0.02013 0.02078 0.02097 Eigenvalues --- 0.02105 0.02152 0.02158 0.02190 0.02198 Eigenvalues --- 0.02211 0.02215 0.02240 0.02292 0.02389 Eigenvalues --- 0.02478 0.02531 0.02587 0.02625 0.02831 Eigenvalues --- 0.02935 0.03368 0.05215 0.05339 0.05583 Eigenvalues --- 0.05779 0.06545 0.06715 0.07137 0.07380 Eigenvalues --- 0.08385 0.08498 0.09395 0.10407 0.12339 Eigenvalues --- 0.13229 0.15482 0.15854 0.15953 0.15993 Eigenvalues --- 0.16002 0.16011 0.16026 0.16146 0.16332 Eigenvalues --- 0.17106 0.17937 0.18749 0.20453 0.21076 Eigenvalues --- 0.22025 0.22795 0.22880 0.23048 0.23823 Eigenvalues --- 0.23924 0.24412 0.24772 0.24956 0.25011 Eigenvalues --- 0.25203 0.25665 0.26004 0.26261 0.28069 Eigenvalues --- 0.29401 0.30336 0.30662 0.31827 0.32374 Eigenvalues --- 0.33359 0.34122 0.34589 0.34924 0.35095 Eigenvalues --- 0.35170 0.35233 0.35309 0.35396 0.35420 Eigenvalues --- 0.35499 0.35583 0.35721 0.35782 0.35818 Eigenvalues --- 0.36011 0.36070 0.37305 0.40855 0.41898 Eigenvalues --- 0.42540 0.43417 0.44076 0.45849 0.46676 Eigenvalues --- 0.47047 0.47949 0.48795 0.49267 0.50432 Eigenvalues --- 0.51181 0.51930 0.52598 0.53231 0.54159 Eigenvalues --- 0.56241 0.56767 0.57461 0.59609 0.62493 Eigenvalues --- 0.64703 0.70680 1.29139 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.78475556D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27870 0.72130 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 -0.00000 0.00000 2.53807 R4 2.55200 -0.00000 -0.00000 0.00000 -0.00000 2.55200 R5 1.84815 0.00000 -0.00000 0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 -0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 0.00000 0.00000 -0.00000 0.00000 2.50022 R9 2.55987 0.00000 -0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 -0.00000 0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 0.00000 -0.00000 2.86827 R19 2.05248 0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 -0.00000 -0.00000 0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 -0.00000 0.00000 0.00000 2.97855 R22 2.77334 -0.00000 0.00000 -0.00000 -0.00000 2.77334 R23 2.79124 -0.00000 -0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 0.00000 -0.00000 0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 0.00000 -0.00000 0.00000 -0.00000 2.04898 R41 2.64522 -0.00000 0.00000 -0.00000 0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 -0.00000 0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 0.00000 -0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 0.00000 -0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 0.00000 -0.00000 -0.00000 -0.00000 2.27728 A8 1.94944 0.00000 0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 0.00000 -0.00000 0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 0.00000 2.14411 A15 1.92440 -0.00000 -0.00000 -0.00000 -0.00000 1.92440 A16 1.89002 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 -0.00000 -0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 0.00000 -0.00000 2.00804 A24 2.11435 0.00000 0.00000 -0.00000 0.00000 2.11435 A25 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 -0.00000 0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07615 -0.00000 0.00000 -0.00000 0.00000 2.07616 A30 2.09336 0.00000 -0.00000 0.00000 0.00000 2.09336 A31 2.09809 0.00000 -0.00000 0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 -0.00000 -0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 0.00000 -0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 0.00000 0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 -0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 0.00000 0.00000 2.02696 A46 2.12945 -0.00000 0.00000 -0.00000 0.00000 2.12945 A47 1.92664 0.00000 -0.00000 0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 -0.00000 0.00000 0.00000 1.99233 A50 2.19525 0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 0.00000 0.00000 1.93177 A53 2.10238 0.00000 -0.00000 0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 -0.00000 0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 0.00000 0.00000 2.07819 A57 2.20792 0.00000 0.00000 -0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 -0.00000 0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07706 -0.00000 -0.00000 -0.00000 -0.00000 2.07706 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 0.00000 -0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 0.00000 -0.00000 2.07312 A64 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09703 0.00000 -0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 -0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 0.00000 -0.00000 0.00000 2.07990 A75 2.09559 0.00000 -0.00000 0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 0.00000 0.00000 -0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 -0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 -0.00000 0.00000 3.12291 D5 -0.84934 -0.00000 -0.00001 -0.00001 -0.00001 -0.84935 D6 1.68032 0.00000 -0.00001 -0.00001 -0.00001 1.68031 D7 2.90251 0.00000 -0.00001 -0.00001 -0.00001 2.90250 D8 -0.00796 -0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 -0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11802 0.00000 0.00000 0.00000 0.00000 3.11802 D14 0.00550 -0.00000 -0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 -0.00000 -0.00000 -0.00000 -0.00000 -3.11981 D19 0.01966 -0.00000 -0.00000 -0.00000 -0.00000 0.01966 D20 -0.84166 0.00000 0.00001 0.00001 0.00002 -0.84164 D21 -2.99531 0.00000 0.00001 0.00001 0.00002 -2.99530 D22 1.21493 0.00000 0.00001 0.00001 0.00002 1.21495 D23 2.27162 0.00000 0.00001 0.00001 0.00002 2.27164 D24 0.11797 0.00000 0.00001 0.00001 0.00002 0.11799 D25 -1.95498 0.00000 0.00001 0.00001 0.00002 -1.95496 D26 -0.00365 -0.00000 -0.00000 0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 0.00000 -0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17677 0.00000 0.00000 0.00000 0.00001 1.17678 D31 -1.31006 0.00000 0.00000 0.00000 0.00001 -1.31005 D32 -2.61582 -0.00000 0.00000 0.00000 0.00001 -2.61581 D33 -2.99542 -0.00000 0.00000 0.00000 0.00001 -2.99542 D34 0.80093 0.00000 0.00000 0.00000 0.00001 0.80094 D35 -0.50483 -0.00000 0.00000 0.00000 0.00001 -0.50482 D36 -0.89807 0.00000 0.00000 0.00000 0.00001 -0.89806 D37 2.89828 0.00000 0.00000 0.00000 0.00001 2.89829 D38 1.59253 -0.00000 0.00000 0.00000 0.00001 1.59253 D39 -0.03306 0.00000 -0.00000 -0.00000 -0.00000 -0.03306 D40 -2.58384 0.00000 -0.00000 0.00000 0.00000 -2.58384 D41 2.44363 0.00000 -0.00000 -0.00000 -0.00000 2.44362 D42 -0.10715 0.00000 -0.00000 0.00000 -0.00000 -0.10715 D43 0.08073 -0.00000 0.00000 -0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 -0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 -0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 -0.00000 0.00000 0.19780 D47 -2.87880 0.00000 0.00000 0.00001 0.00001 -2.87880 D48 0.27920 0.00000 0.00000 0.00001 0.00001 0.27921 D49 -0.25760 0.00000 -0.00000 0.00000 0.00000 -0.25760 D50 2.90040 -0.00000 0.00000 0.00000 0.00000 2.90040 D51 2.30480 0.00000 -0.00000 0.00001 0.00001 2.30481 D52 -0.82038 0.00000 -0.00000 0.00001 0.00001 -0.82037 D53 0.02713 -0.00000 0.00000 -0.00001 -0.00001 0.02712 D54 3.06912 -0.00000 0.00000 -0.00001 -0.00001 3.06911 D55 -2.54456 0.00000 0.00000 -0.00000 -0.00000 -2.54457 D56 0.49742 -0.00000 0.00000 -0.00000 -0.00000 0.49742 D57 1.18261 -0.00000 0.00000 -0.00001 -0.00001 1.18261 D58 -2.05859 -0.00000 0.00000 -0.00001 -0.00001 -2.05859 D59 -0.23421 -0.00000 0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57214 -0.00000 0.00000 -0.00000 -0.00000 -2.57214 D61 2.28111 -0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05682 -0.00000 0.00000 0.00000 0.00000 -0.05682 D63 3.12940 -0.00000 0.00000 -0.00000 -0.00000 3.12940 D64 -0.20668 -0.00000 0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 -0.00000 -0.00000 -2.84725 D68 0.46482 -0.00000 -0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00000 0.00000 2.70798 D73 2.79024 -0.00000 -0.00000 0.00000 0.00000 2.79024 D74 -0.24871 -0.00000 -0.00000 0.00000 0.00000 -0.24871 D75 -0.05474 -0.00000 -0.00001 0.00001 -0.00000 -0.05474 D76 3.07018 -0.00000 -0.00001 0.00001 0.00000 3.07018 D77 1.28107 -0.00000 -0.00001 0.00001 -0.00000 1.28107 D78 -1.87720 -0.00000 -0.00001 0.00001 0.00000 -1.87719 D79 -2.67218 -0.00000 -0.00001 0.00001 0.00000 -2.67218 D80 0.45274 -0.00000 -0.00001 0.00001 0.00000 0.45274 D81 0.00751 0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 0.00000 0.00000 -0.00000 -0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 0.00000 -0.00000 -3.12191 D84 0.00956 -0.00000 -0.00000 0.00000 -0.00000 0.00956 D85 -2.95251 -0.00000 -0.00001 -0.00000 -0.00002 -2.95252 D86 0.18966 -0.00000 -0.00001 -0.00000 -0.00001 0.18964 D87 0.19963 -0.00000 -0.00001 -0.00000 -0.00002 0.19961 D88 -2.94139 -0.00000 -0.00001 -0.00000 -0.00001 -2.94141 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13206 D90 0.02179 -0.00000 -0.00000 0.00000 -0.00000 0.02179 D91 0.00896 0.00000 -0.00000 0.00000 0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 -0.00000 -0.00000 -0.00000 3.13405 D94 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00141 0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D102 -3.13976 0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00438 0.00000 0.00000 -0.00000 -0.00000 -0.00438 D105 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00166 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 -0.00000 0.00149 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 0.000014 0.000004 NO Predicted change in Energy=-2.735534D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721863 5.243739 7.310645 2 9 0 -1.084173 8.017482 3.886661 3 9 0 3.938003 9.708397 4.055859 4 8 0 3.114091 5.633784 4.849453 5 1 0 3.284107 5.418558 3.910703 6 7 0 5.213026 7.482206 0.928322 7 7 0 4.354700 6.046558 2.436305 8 7 0 4.959632 7.083858 3.063267 9 7 0 2.065447 7.505610 8.473207 10 7 0 -0.534453 9.408745 15.376957 11 6 0 4.530728 6.334544 1.159204 12 6 0 5.460318 7.926960 2.149604 13 6 0 4.959982 7.156824 4.514376 14 6 0 3.561072 6.918529 5.052945 15 6 0 2.448760 8.030805 4.953239 16 6 0 1.090574 7.559646 4.614044 17 6 0 0.150197 8.435720 4.211149 18 6 0 0.392214 9.854530 4.357341 19 6 0 1.681724 10.263490 4.334143 20 6 0 2.691180 9.395234 4.469498 21 6 0 3.116231 7.540161 6.305741 22 6 0 2.335014 6.873579 7.367705 23 6 0 1.062646 5.467358 8.877222 24 6 0 1.343743 6.721192 9.345032 25 6 0 0.941894 7.282060 10.649759 26 6 0 0.408230 6.470594 11.658902 27 6 0 0.024758 7.012436 12.875021 28 6 0 0.177352 8.385453 13.100740 29 6 0 0.716030 9.205965 12.103644 30 6 0 1.093901 8.652889 10.890218 31 6 0 -0.216232 8.951390 14.359609 32 1 0 4.153993 5.693340 0.375726 33 1 0 5.983987 8.833247 2.413896 34 1 0 0.855410 6.507582 4.707251 35 1 0 -0.445339 10.491060 4.637817 36 1 0 3.761074 8.313011 6.711187 37 1 0 0.503715 4.675687 9.354145 38 1 0 0.298426 5.402894 11.505249 39 1 0 -0.386157 6.376950 13.651039 40 1 0 0.834853 10.268839 12.280680 41 1 0 1.511450 9.282086 10.113475 42 1 0 5.357499 8.124325 4.806923 43 1 0 5.603527 6.368680 4.913098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224093 0.000000 3 F 5.952989 5.301894 0.000000 4 O 2.854452 4.922845 4.232150 0.000000 5 H 3.745767 5.082997 4.341817 0.977998 0.000000 6 N 7.611373 6.978038 4.045133 4.816375 4.107794 7 N 5.597815 5.964010 4.025625 2.744590 1.927279 8 N 5.648841 6.170674 2.986163 2.949441 2.509733 9 N 2.566254 5.587353 5.279365 4.211292 5.163076 10 N 9.354338 11.587265 12.176203 11.763952 12.727057 11 C 6.849803 6.465170 4.486070 4.014457 3.156556 12 C 6.914626 6.771700 3.020723 4.248838 3.758916 13 C 4.686622 6.137309 2.786611 2.416452 2.488885 14 C 3.359288 4.913880 2.986574 1.375416 1.905607 15 C 3.722026 3.690445 2.416081 2.489809 2.934029 16 C 3.610208 2.338424 3.610617 2.803387 3.144921 17 C 4.718660 1.343088 3.998912 4.128310 4.360611 18 C 5.634657 2.403332 3.561582 5.046333 5.314167 19 C 5.836015 3.590958 2.340164 4.873540 5.120576 20 C 5.123143 4.060934 1.350458 3.804172 4.059281 21 C 2.868388 4.870644 3.230870 2.398969 3.203996 22 C 1.742294 5.011688 4.644791 2.913013 3.868944 23 C 1.714274 6.001471 7.035597 4.523167 5.440917 24 C 2.542552 6.113015 6.605219 4.952455 5.915555 25 C 3.989083 7.098259 7.638278 6.409275 7.373837 26 C 4.705119 8.063985 8.986041 7.374994 8.331389 27 C 6.080357 9.112105 10.017950 8.709443 9.670719 28 C 6.766172 9.307314 9.884460 9.180406 10.144514 29 C 6.299506 8.495412 8.683340 8.434125 9.384229 30 C 4.982970 7.361899 7.477398 7.048901 7.998221 31 C 8.196999 10.550267 11.135439 10.608517 11.572075 32 H 7.362777 6.720616 5.450754 4.593384 3.650790 33 H 7.418114 7.265906 2.765498 4.940122 4.603248 34 H 3.020877 2.591360 4.491315 2.425981 2.778314 35 H 6.274961 2.662880 4.490537 6.025567 6.337802 36 H 3.733384 5.616199 3.004858 3.326093 4.055621 37 H 2.445907 6.601694 8.074301 5.293795 6.157394 38 H 4.432404 8.172547 9.342231 7.230553 8.160371 39 H 6.777058 9.925807 11.039220 9.501155 10.452918 40 H 7.123178 8.900046 8.808593 9.049961 9.979007 41 H 4.920201 6.863650 6.539465 6.602158 7.519544 42 H 5.271077 6.507952 2.255737 3.352236 3.524677 43 H 4.699047 6.964012 3.829169 2.596424 2.699489 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175151 6.619191 6.149930 0.000000 10 N 15.668700 14.236172 13.682728 7.618608 0.000000 11 C 1.354978 1.320950 2.090666 7.806641 15.402964 12 C 1.323061 2.200113 1.340256 7.189620 14.597803 13 C 3.609666 2.432577 1.452942 4.916536 12.379647 14 C 4.478750 2.870014 2.437648 3.778855 11.382431 15 C 4.913460 3.728914 3.282253 3.579516 10.929418 16 C 5.530385 4.205532 4.195342 3.980757 11.040841 17 C 6.108877 5.151311 5.125995 4.764286 11.229016 18 C 6.373878 5.821711 5.496595 5.025682 11.067493 19 C 5.639615 5.341264 4.740239 4.988486 11.295387 20 C 4.749664 4.256148 3.530696 4.471231 11.374426 21 C 5.772049 4.328647 3.757656 2.408993 9.955203 22 C 7.079480 5.392754 5.045892 1.301639 8.877445 23 C 9.190771 7.256617 7.183429 2.307229 7.767356 24 C 9.294703 7.566472 7.257186 1.377042 6.865471 25 C 10.620215 8.979673 8.586988 2.459619 5.389694 26 C 11.800626 10.040454 9.745579 3.737149 4.831699 27 C 13.033129 11.342315 10.983106 4.876844 3.509230 28 C 13.203849 11.689774 11.194428 5.074750 2.595180 29 C 12.168901 10.801815 10.209795 4.229918 3.509901 30 C 10.843296 9.428384 8.869437 2.846418 4.832565 31 C 14.561416 13.095673 12.565214 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556608 16.150006 33 H 2.150959 3.228113 2.128696 7.337085 14.521095 34 H 5.849702 4.196995 4.458634 4.079543 11.144106 35 H 7.404772 6.902219 6.580421 5.470573 10.793909 36 H 6.019961 4.874814 4.031709 2.575220 9.733846 37 H 10.052296 8.035290 8.076487 3.350153 7.730065 38 H 11.846865 9.955571 9.788746 4.091095 5.632997 39 H 13.944174 12.180112 11.881839 5.839022 3.491786 40 H 12.482378 11.275136 10.588608 4.862782 3.493093 41 H 10.065201 8.802934 8.150313 2.480577 5.648541 42 H 3.934048 3.307952 2.069108 4.966091 12.169243 43 H 4.155824 2.792460 2.085176 5.146358 12.506365 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481032 2.536846 0.000000 14 C 4.054934 3.612957 1.517824 0.000000 15 C 4.648289 4.115900 2.694936 1.576179 0.000000 16 C 5.027072 5.030213 3.891595 2.589792 1.477062 17 C 5.737452 5.718932 4.986135 3.826821 2.449091 18 C 6.304417 5.854511 5.307238 4.375572 2.812551 19 C 5.799455 4.950692 4.520047 3.903510 2.440595 20 C 4.869271 3.899469 3.187468 2.689087 1.467800 21 C 5.471851 4.787257 2.599106 1.467586 1.586036 22 C 6.607360 6.172982 3.887438 2.619800 2.679880 23 C 8.505728 8.405355 6.089166 4.793028 4.887762 24 C 8.792846 8.377006 6.049975 4.835028 4.714233 25 C 10.190591 9.648040 7.335096 6.190038 5.939832 26 C 11.280832 10.866064 8.499036 7.333466 7.180804 27 C 12.570747 12.058865 9.709669 8.584824 8.346706 28 C 12.874719 12.167469 9.904985 8.852594 8.465627 29 C 11.940593 11.100767 8.933482 7.939709 7.450614 30 C 10.577294 9.797495 7.605009 6.570289 6.121303 31 C 14.269976 13.503958 11.266866 10.247661 9.819850 32 H 1.080236 3.137226 4.463163 4.871244 5.415273 33 H 3.151148 1.079554 2.875934 4.062172 4.426059 34 H 5.111413 5.455398 4.160075 2.758439 2.217991 35 H 7.357895 6.902362 6.352154 5.383924 3.811581 36 H 5.944006 4.883083 2.756833 2.175855 2.211829 37 H 9.280393 9.329742 7.031196 5.733942 5.865833 38 H 11.216996 10.979259 8.583628 7.387437 7.379613 39 H 13.424734 12.994876 10.614519 9.476346 9.296436 40 H 12.362257 11.380598 9.328280 8.420036 7.829743 41 H 9.898637 8.991838 6.910790 5.949480 5.391872 42 H 4.146411 2.666620 1.086123 2.177527 2.913918 43 H 3.904329 3.175790 1.092841 2.119791 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639224 3.739879 4.070974 3.655342 2.644570 22 C 3.098703 4.144581 4.660775 4.595734 3.858134 23 C 4.749013 5.604995 6.334515 6.635186 6.124407 24 C 4.811376 5.542645 5.966597 6.145820 5.721618 25 C 6.043923 6.588886 6.820137 7.023053 6.761740 26 C 7.161120 7.706966 8.047613 8.346253 8.090297 27 C 8.347403 8.780897 8.986846 9.287706 9.134569 28 C 8.575542 8.889775 8.868561 9.090840 9.046399 29 C 7.677549 7.950153 7.780149 7.900384 7.887790 30 C 6.370679 6.748904 6.679431 6.776554 6.657930 31 C 9.930797 10.168158 10.061374 10.287556 10.318156 32 H 5.552564 6.185588 6.878934 6.532033 5.709886 33 H 5.514363 6.117291 6.007322 4.923658 3.922232 34 H 1.082048 2.112146 3.396917 3.863787 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478093 4.393595 4.389315 3.711926 2.709437 37 H 5.579442 6.380693 7.197284 7.603398 7.135748 38 H 7.264143 7.900880 8.421309 8.772894 8.435985 39 H 9.232918 9.676659 9.953504 10.304653 10.143014 40 H 8.135258 8.303398 7.946501 7.991537 8.076119 41 H 5.778207 6.116110 5.891813 5.864539 5.767065 42 H 4.308447 5.250515 5.277290 4.279120 2.972932 43 H 4.677026 5.874027 6.294267 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612439 2.217129 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093733 4.721151 3.028611 2.508382 1.400587 27 C 7.279502 5.973868 4.409861 3.779599 2.421906 28 C 7.451412 6.309434 5.209331 4.270313 2.794514 29 C 6.492422 5.521798 4.950467 3.765376 2.422025 30 C 5.132779 4.136956 3.768387 2.486258 1.400036 31 C 8.829591 7.727411 6.620467 5.705549 4.229765 32 H 6.297045 7.320479 9.048918 9.455285 10.881055 33 H 5.004253 6.457207 8.793371 8.604259 9.780507 34 H 2.955115 3.066137 4.302751 4.668309 5.993388 35 H 4.916762 5.316842 6.744193 6.290515 6.954533 36 H 1.085129 2.129935 4.480062 3.913376 4.952069 37 H 4.931858 3.482863 1.080094 2.211294 2.943433 38 H 6.288308 4.840442 2.737648 2.738090 2.162679 39 H 8.220291 6.865253 5.071067 4.653252 3.404501 40 H 6.953435 6.157564 5.889791 4.632796 3.404733 41 H 4.484246 3.744118 4.035083 2.678957 2.147580 42 H 2.758802 4.154201 6.486337 6.218798 7.371955 43 H 3.081958 4.118640 6.094773 6.157277 7.448112 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914064 13.229625 13.600997 12.716217 11.343617 33 H 11.051757 12.176325 12.170709 11.035466 9.787416 34 H 6.966118 8.225408 8.627678 7.874473 6.548917 35 H 8.135622 8.953957 8.743133 7.664125 6.696316 36 H 6.254274 7.324234 7.326302 6.256857 4.969269 37 H 2.922792 4.252807 5.282599 5.303606 4.304182 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612765 9.734919 9.782102 8.715235 7.447425 43 H 8.515126 9.743168 10.027374 9.145587 7.828174 31 32 33 34 35 31 C 0.000000 32 H 15.008755 0.000000 33 H 13.459447 4.166778 0.000000 34 H 10.014422 5.505065 6.080336 0.000000 35 H 9.845624 7.895403 7.002171 4.191046 0.000000 36 H 8.644354 6.866959 4.866076 3.964620 5.170751 37 H 6.622283 9.745365 9.771680 5.007310 7.547384 38 H 4.583020 11.782021 11.258135 6.909656 8.579291 39 H 2.675573 14.046857 13.148593 9.030498 9.907954 40 H 2.676266 13.178763 11.221761 8.456022 7.752523 41 H 4.596075 10.709149 8.915635 6.111916 5.939147 42 H 11.090732 5.195538 2.573253 4.784621 6.269207 43 H 11.391952 4.810923 3.530559 4.754607 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591035 2.279961 0.000000 39 H 8.313206 4.706321 2.453946 0.000000 40 H 6.588420 6.321203 4.956457 4.302970 0.000000 41 H 4.192312 4.776089 4.296114 4.955309 2.475529 42 H 2.492067 7.491966 8.824284 10.689308 8.995016 43 H 3.226171 6.971170 8.516648 10.593772 9.603789 41 42 43 41 H 0.000000 42 H 6.655224 0.000000 43 H 7.230280 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257197 0.0643491 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7264467421 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6923030451 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000027 -0.000017 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 923 550. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2175. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2127 389. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001295 -0.000000287 -0.000000079 2 9 -0.000000205 -0.000001748 -0.000000023 3 9 -0.000001194 0.000001157 0.000000129 4 8 0.000001130 0.000000640 -0.000000054 5 1 0.000001286 0.000000760 -0.000000094 6 7 0.000000093 0.000002064 -0.000000018 7 7 0.000001067 0.000001425 -0.000000109 8 7 0.000000356 0.000001828 0.000000007 9 7 0.000000042 -0.000000146 0.000000026 10 7 -0.000001113 -0.000001946 0.000000075 11 6 0.000000748 0.000001511 0.000000021 12 6 -0.000000238 0.000002168 0.000000150 13 6 0.000000261 0.000001698 0.000000019 14 6 0.000000404 0.000000948 -0.000000068 15 6 -0.000000244 0.000000223 -0.000000005 16 6 0.000000036 -0.000000490 -0.000000003 17 6 -0.000000495 -0.000001017 -0.000000007 18 6 -0.000001267 -0.000000895 0.000000110 19 6 -0.000001487 -0.000000208 0.000000102 20 6 -0.000001033 0.000000475 0.000000077 21 6 0.000000083 0.000000540 0.000000083 22 6 0.000000428 0.000000115 -0.000000099 23 6 0.000001192 -0.000000683 -0.000000143 24 6 0.000000464 -0.000000603 -0.000000014 25 6 0.000000140 -0.000000860 -0.000000031 26 6 0.000000579 -0.000001214 -0.000000106 27 6 0.000000271 -0.000001463 -0.000000027 28 6 -0.000000512 -0.000001452 0.000000008 29 6 -0.000000987 -0.000001057 0.000000082 30 6 -0.000000650 -0.000000839 0.000000033 31 6 -0.000000887 -0.000001682 0.000000012 32 1 0.000001203 0.000001421 -0.000000077 33 1 -0.000000685 0.000002435 0.000000104 34 1 0.000000650 -0.000000681 -0.000000082 35 1 -0.000001639 -0.000001392 0.000000117 36 1 -0.000000412 0.000000943 0.000000033 37 1 0.000001646 -0.000001073 -0.000000152 38 1 0.000001198 -0.000001285 -0.000000114 39 1 0.000000630 -0.000001778 -0.000000086 40 1 -0.000001590 -0.000001010 0.000000103 41 1 -0.000001012 -0.000000511 0.000000064 42 1 -0.000000293 0.000001905 0.000000049 43 1 0.000000742 0.000002065 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002435 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 0.000000249 RMS 0.000000050 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 22 111 DE= 9.09D-13 DEPred=-2.74D-11 R=-3.32D-02 Trust test=-3.32D-02 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00167 0.00184 0.00308 0.00832 0.01088 Eigenvalues --- 0.01188 0.01237 0.01525 0.01612 0.01810 Eigenvalues --- 0.01869 0.01902 0.01950 0.02045 0.02097 Eigenvalues --- 0.02099 0.02123 0.02152 0.02159 0.02192 Eigenvalues --- 0.02205 0.02212 0.02226 0.02279 0.02361 Eigenvalues --- 0.02478 0.02527 0.02548 0.02627 0.02709 Eigenvalues --- 0.02878 0.03367 0.04422 0.05288 0.05589 Eigenvalues --- 0.05758 0.06513 0.06675 0.07115 0.07214 Eigenvalues --- 0.07793 0.08587 0.09054 0.10361 0.12350 Eigenvalues --- 0.13027 0.15041 0.15789 0.15898 0.15961 Eigenvalues --- 0.15998 0.16002 0.16013 0.16041 0.16161 Eigenvalues --- 0.16595 0.17663 0.18674 0.20380 0.21107 Eigenvalues --- 0.22018 0.22389 0.22801 0.23036 0.23809 Eigenvalues --- 0.23899 0.24294 0.24425 0.24946 0.25009 Eigenvalues --- 0.25133 0.25664 0.25991 0.26051 0.27621 Eigenvalues --- 0.29019 0.30059 0.30454 0.31665 0.32393 Eigenvalues --- 0.33286 0.34129 0.34548 0.34863 0.35094 Eigenvalues --- 0.35113 0.35202 0.35303 0.35395 0.35421 Eigenvalues --- 0.35504 0.35546 0.35720 0.35795 0.35872 Eigenvalues --- 0.36029 0.36086 0.37791 0.40380 0.41738 Eigenvalues --- 0.42326 0.42582 0.44848 0.45850 0.46495 Eigenvalues --- 0.46679 0.47879 0.48226 0.49075 0.50074 Eigenvalues --- 0.50848 0.51427 0.52156 0.52987 0.53594 Eigenvalues --- 0.56254 0.56780 0.57637 0.59062 0.62255 Eigenvalues --- 0.64738 0.69670 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-5.29772864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67354001D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 -0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 -0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 0.00000 0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 0.00000 0.00000 0.00000 2.97855 R22 2.77334 -0.00000 0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 -0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 -0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 -0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 0.00000 0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 -0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 0.00000 0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27728 -0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 -0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92440 0.00000 0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 0.00000 0.00000 -0.00000 -0.00000 2.00804 A24 2.11435 -0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A31 2.09809 0.00000 0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 0.00000 0.00000 0.00000 2.08389 A37 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 -0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00000 2.11885 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 -0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 -0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 -0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 -0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07706 -0.00000 0.00000 0.00000 0.00000 2.07706 A61 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09703 A68 2.09245 0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 0.00000 -0.00001 -0.00001 -0.00769 D4 3.12291 0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84935 0.00000 0.00000 0.00002 0.00002 -0.84933 D6 1.68031 -0.00000 0.00000 0.00002 0.00002 1.68033 D7 2.90250 0.00000 0.00000 0.00002 0.00002 2.90252 D8 -0.00796 0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 -0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D13 3.11802 0.00000 0.00000 -0.00001 -0.00001 3.11801 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 -0.00001 -0.00001 -0.00421 D17 3.13527 -0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 0.00001 0.00001 -3.11980 D19 0.01966 -0.00000 0.00000 0.00002 0.00002 0.01968 D20 -0.84164 -0.00000 0.00000 -0.00003 -0.00003 -0.84167 D21 -2.99530 -0.00000 0.00000 -0.00004 -0.00004 -2.99533 D22 1.21495 -0.00000 0.00000 -0.00004 -0.00004 1.21491 D23 2.27164 -0.00000 0.00000 -0.00005 -0.00005 2.27159 D24 0.11799 -0.00000 0.00000 -0.00006 -0.00006 0.11793 D25 -1.95496 -0.00000 0.00000 -0.00006 -0.00006 -1.95501 D26 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 0.00000 -0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 0.00000 -0.00000 -0.00000 1.17678 D31 -1.31005 -0.00000 0.00000 -0.00000 -0.00000 -1.31005 D32 -2.61581 0.00000 0.00000 -0.00000 -0.00000 -2.61581 D33 -2.99542 -0.00000 0.00000 -0.00000 -0.00000 -2.99542 D34 0.80094 -0.00000 0.00000 -0.00000 -0.00000 0.80094 D35 -0.50482 -0.00000 0.00000 -0.00000 -0.00000 -0.50482 D36 -0.89806 -0.00000 0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 -0.00000 0.00000 -0.00000 -0.00000 1.59253 D39 -0.03306 -0.00000 0.00000 -0.00001 -0.00001 -0.03307 D40 -2.58384 -0.00000 0.00000 -0.00001 -0.00001 -2.58384 D41 2.44362 0.00000 0.00000 -0.00001 -0.00001 2.44362 D42 -0.10715 0.00000 0.00000 -0.00001 -0.00001 -0.10716 D43 0.08074 -0.00000 0.00000 0.00001 0.00001 0.08074 D44 2.67714 -0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 0.00001 0.00001 -2.39860 D46 0.19780 -0.00000 0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 0.00000 0.00000 0.00000 0.00000 -2.87879 D48 0.27921 -0.00000 0.00000 -0.00000 -0.00000 0.27920 D49 -0.25760 -0.00000 0.00000 -0.00000 -0.00000 -0.25760 D50 2.90040 -0.00000 0.00000 -0.00000 -0.00000 2.90040 D51 2.30481 -0.00000 0.00000 -0.00000 -0.00000 2.30481 D52 -0.82037 -0.00000 0.00000 -0.00000 -0.00000 -0.82038 D53 0.02712 0.00000 0.00000 -0.00000 -0.00000 0.02712 D54 3.06911 0.00000 0.00000 0.00000 0.00000 3.06911 D55 -2.54457 -0.00000 0.00000 -0.00000 -0.00000 -2.54457 D56 0.49742 0.00000 0.00000 0.00000 0.00000 0.49742 D57 1.18261 -0.00000 0.00000 -0.00000 -0.00000 1.18260 D58 -2.05859 -0.00000 0.00000 -0.00000 -0.00000 -2.05860 D59 -0.23421 -0.00000 0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57214 -0.00000 0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 0.00000 -0.00000 -0.00000 2.28111 D62 -0.05682 -0.00000 0.00000 -0.00000 -0.00000 -0.05682 D63 3.12940 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84725 0.00000 0.00000 0.00000 0.00000 -2.84725 D68 0.46482 0.00000 0.00000 0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 0.00000 0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 -0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 -0.00000 0.00000 0.00000 0.00000 2.70798 D73 2.79024 0.00000 0.00000 0.00000 0.00000 2.79024 D74 -0.24871 -0.00000 0.00000 -0.00000 -0.00000 -0.24872 D75 -0.05474 -0.00000 0.00000 -0.00004 -0.00004 -0.05478 D76 3.07018 -0.00000 0.00000 -0.00004 -0.00004 3.07014 D77 1.28107 -0.00000 0.00000 -0.00004 -0.00004 1.28103 D78 -1.87719 -0.00000 0.00000 -0.00004 -0.00004 -1.87723 D79 -2.67218 -0.00000 0.00000 -0.00004 -0.00004 -2.67221 D80 0.45274 -0.00000 0.00000 -0.00004 -0.00004 0.45271 D81 0.00751 0.00000 0.00000 0.00001 0.00001 0.00751 D82 3.13898 0.00000 0.00000 0.00001 0.00001 3.13899 D83 -3.12191 -0.00000 0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00956 D85 -2.95252 0.00000 0.00000 -0.00002 -0.00002 -2.95255 D86 0.18964 -0.00000 0.00000 -0.00002 -0.00002 0.18962 D87 0.19961 -0.00000 0.00000 -0.00002 -0.00002 0.19959 D88 -2.94141 -0.00000 0.00000 -0.00002 -0.00002 -2.94143 D89 -3.13206 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 0.00000 0.00000 -0.00000 -0.00000 -3.12037 D93 3.13405 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 -0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.978446D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721801 5.243768 7.310623 2 9 0 -1.084170 8.017446 3.886576 3 9 0 3.937986 9.708410 4.055862 4 8 0 3.114095 5.633792 4.849463 5 1 0 3.284142 5.418549 3.910722 6 7 0 5.213024 7.482208 0.928342 7 7 0 4.354769 6.046528 2.436336 8 7 0 4.959649 7.083863 3.063290 9 7 0 2.065430 7.505619 8.473207 10 7 0 -0.534364 9.408716 15.377007 11 6 0 4.530783 6.334513 1.159232 12 6 0 5.460290 7.926985 2.149622 13 6 0 4.959980 7.156843 4.514398 14 6 0 3.561065 6.918541 5.052951 15 6 0 2.448743 8.030808 4.953221 16 6 0 1.090568 7.559633 4.614003 17 6 0 0.150190 8.435698 4.211087 18 6 0 0.392190 9.854510 4.357278 19 6 0 1.681697 10.263482 4.334104 20 6 0 2.691158 9.395236 4.469478 21 6 0 3.116199 7.540179 6.305735 22 6 0 2.334979 6.873597 7.367696 23 6 0 1.062591 5.467382 8.877204 24 6 0 1.343717 6.721205 9.345028 25 6 0 0.941889 7.282064 10.649765 26 6 0 0.408193 6.470600 11.658893 27 6 0 0.024745 7.012434 12.875023 28 6 0 0.177395 8.385440 13.100768 29 6 0 0.716104 9.205950 12.103687 30 6 0 1.093951 8.652883 10.890251 31 6 0 -0.216164 8.951369 14.359649 32 1 0 4.154083 5.693283 0.375759 33 1 0 5.983915 8.833300 2.413908 34 1 0 0.855413 6.507567 4.707206 35 1 0 -0.445375 10.491033 4.637737 36 1 0 3.761030 8.313037 6.711184 37 1 0 0.503652 4.675714 9.354122 38 1 0 0.298345 5.402907 11.505219 39 1 0 -0.386195 6.376948 13.651028 40 1 0 0.834970 10.268816 12.280743 41 1 0 1.511524 9.282079 10.113519 42 1 0 5.357486 8.124351 4.806941 43 1 0 5.603527 6.368709 4.913136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224066 0.000000 3 F 5.952981 5.301893 0.000000 4 O 2.854455 4.922844 4.232152 0.000000 5 H 3.745769 5.083011 4.341830 0.977998 0.000000 6 N 7.611358 6.977985 4.045130 4.816360 4.107781 7 N 5.597823 5.964040 4.025662 2.744595 1.927282 8 N 5.648845 6.170667 2.986176 2.949439 2.509728 9 N 2.566253 5.587408 5.279365 4.211290 5.163080 10 N 9.354337 11.587404 12.176209 11.763949 12.727062 11 C 6.849797 6.465166 4.486096 4.014451 3.156549 12 C 6.914615 6.771643 3.020701 4.248824 3.758902 13 C 4.686634 6.137308 2.786614 2.416453 2.488880 14 C 3.359292 4.913882 2.986575 1.375416 1.905610 15 C 3.722013 3.690445 2.416082 2.489808 2.934040 16 C 3.610187 2.338424 3.610617 2.803385 3.144934 17 C 4.718634 1.343088 3.998912 4.128309 4.360626 18 C 5.634630 2.403332 3.561582 5.046333 5.314184 19 C 5.835992 3.590958 2.340164 4.873540 5.120591 20 C 5.123128 4.060933 1.350458 3.804172 4.059294 21 C 2.868389 4.870648 3.230865 2.398968 3.203998 22 C 1.742294 5.011703 4.644787 2.913012 3.868946 23 C 1.714274 6.001482 7.035592 4.523170 5.440921 24 C 2.542551 6.113066 6.605218 4.952455 5.915559 25 C 3.989083 7.098340 7.638279 6.409274 7.373841 26 C 4.705118 8.064043 8.986041 7.374991 8.331389 27 C 6.080356 9.112186 10.017952 8.709441 9.670721 28 C 6.766171 9.307432 9.884464 9.180404 10.144519 29 C 6.299506 8.495555 8.683345 8.434124 9.384237 30 C 4.982970 7.362028 7.477402 7.048902 7.998229 31 C 8.196998 10.550398 11.135443 10.608515 11.572080 32 H 7.362771 6.720629 5.450789 4.593379 3.650786 33 H 7.418098 7.265823 2.765440 4.940105 4.603232 34 H 3.020861 2.591361 4.491314 2.425978 2.778322 35 H 6.274931 2.662881 4.490538 6.025566 6.337818 36 H 3.733389 5.616204 3.004848 3.326091 4.055622 37 H 2.445907 6.601698 8.074296 5.293797 6.157397 38 H 4.432402 8.172569 9.342230 7.230550 8.160369 39 H 6.777056 9.925872 11.039221 9.501151 10.452917 40 H 7.123178 8.900214 8.808600 9.049961 9.979017 41 H 4.920203 6.863800 6.539471 6.602160 7.519556 42 H 5.271090 6.507951 2.255736 3.352237 3.524674 43 H 4.699067 6.964011 3.829171 2.596426 2.699479 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175138 6.619202 6.149926 0.000000 10 N 15.668689 14.236183 13.682718 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806644 15.402973 12 C 1.323061 2.200114 1.340256 7.189601 14.597778 13 C 3.609666 2.432575 1.452942 4.916527 12.379621 14 C 4.478737 2.870026 2.437647 3.778854 11.382427 15 C 4.913436 3.728942 3.282255 3.579533 10.929450 16 C 5.530346 4.205559 4.195338 3.980795 11.040914 17 C 6.108833 5.151345 5.125992 4.764332 11.229121 18 C 6.373842 5.821750 5.496597 5.025723 11.067595 19 C 5.639589 5.341305 4.740245 4.988510 11.295453 20 C 4.749644 4.256185 3.530703 4.471245 11.374461 21 C 5.772034 4.328660 3.757657 2.408993 9.955201 22 C 7.079465 5.392764 5.045891 1.301639 8.877445 23 C 9.190757 7.256627 7.183430 2.307230 7.767356 24 C 9.294689 7.566482 7.257184 1.377043 6.865470 25 C 10.620203 8.979684 8.586984 2.459619 5.389693 26 C 11.800613 10.040461 9.745576 3.737151 4.831699 27 C 13.033116 11.342323 10.983101 4.876845 3.509230 28 C 13.203838 11.689785 11.194420 5.074749 2.595180 29 C 12.168891 10.801829 10.209786 4.229916 3.509901 30 C 10.843286 9.428399 8.869429 2.846416 4.832564 31 C 14.561405 13.095683 12.565204 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556617 16.150028 33 H 2.150959 3.228113 2.128696 7.337055 14.521054 34 H 5.849659 4.197011 4.458625 4.079585 11.144182 35 H 7.404736 6.902258 6.580424 5.470618 10.794038 36 H 6.019952 4.874825 4.031711 2.575210 9.733828 37 H 10.052282 8.035298 8.076489 3.350153 7.730066 38 H 11.846851 9.955575 9.788746 4.091098 5.632996 39 H 13.944160 12.180117 11.881835 5.839024 3.491786 40 H 12.482369 11.275152 10.588596 4.862779 3.493093 41 H 10.065193 8.802953 8.150304 2.480573 5.648540 42 H 3.934049 3.307954 2.069108 4.966082 12.169215 43 H 4.155834 2.792443 2.085175 5.146339 12.506316 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054934 3.612940 1.517824 0.000000 15 C 4.648296 4.115868 2.694938 1.576180 0.000000 16 C 5.027071 5.030168 3.891594 2.589793 1.477062 17 C 5.737455 5.718880 4.986135 3.826822 2.449090 18 C 6.304430 5.854463 5.307240 4.375574 2.812552 19 C 5.799474 4.950651 4.520050 3.903511 2.440594 20 C 4.869288 3.899434 3.187471 2.689088 1.467800 21 C 5.471852 4.787239 2.599108 1.467586 1.586035 22 C 6.607359 6.172965 3.887437 2.619800 2.679882 23 C 8.505726 8.405342 6.089170 4.793031 4.887761 24 C 8.792848 8.376989 6.049969 4.835028 4.714245 25 C 10.190595 9.648021 7.335085 6.190037 5.939852 26 C 11.280831 10.866047 8.499030 7.333466 7.180817 27 C 12.570749 12.058847 9.709658 8.584823 8.346724 28 C 12.874726 12.167447 9.904964 8.852592 8.465655 29 C 11.940604 11.100742 8.933456 7.939706 7.450649 30 C 10.577305 9.797471 7.604986 6.570286 6.121337 31 C 14.269984 13.503935 11.266843 10.247657 9.819880 32 H 1.080236 3.137227 4.463161 4.871247 5.415289 33 H 3.151148 1.079553 2.875936 4.062149 4.426008 34 H 5.111401 5.455353 4.160073 2.758440 2.217991 35 H 7.357907 6.902314 6.352156 5.383926 3.811582 36 H 5.944009 4.883070 2.756834 2.175854 2.211828 37 H 9.280390 9.329730 7.031202 5.733945 5.865830 38 H 11.216991 10.979247 8.583631 7.387439 7.379618 39 H 13.424733 12.994859 10.614511 9.476345 9.296450 40 H 12.362273 11.380570 9.328247 8.420031 7.829785 41 H 9.898653 8.991812 6.910762 5.949477 5.391914 42 H 4.146412 2.666621 1.086123 2.177528 2.913921 43 H 3.904324 3.175807 1.092841 2.119791 3.566068 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387769 1.353005 0.000000 20 C 2.439716 2.728369 2.347078 1.338354 0.000000 21 C 2.639227 3.739882 4.070975 3.655339 2.644567 22 C 3.098714 4.144592 4.660782 4.595735 3.858133 23 C 4.749019 5.605000 6.334513 6.635181 6.124403 24 C 4.811408 5.542684 5.966628 6.145837 5.721628 25 C 6.043970 6.588948 6.820193 7.023086 6.761759 26 C 7.161153 7.707009 8.047651 8.346275 8.090310 27 C 8.347447 8.780958 8.986901 9.287740 9.134588 28 C 8.575606 8.889865 8.868648 9.090894 9.046428 29 C 7.677627 7.950264 7.780257 7.900454 7.887828 30 C 6.370753 6.749006 6.679529 6.776617 6.657964 31 C 9.930866 10.168257 10.061470 10.287617 10.318189 32 H 5.552575 6.185607 6.878964 6.532067 5.709915 33 H 5.514298 6.117212 6.007241 4.923582 3.922166 34 H 1.082048 2.112146 3.396918 3.863786 3.430030 35 H 3.309500 2.182002 1.088730 2.160649 3.326698 36 H 3.478096 4.393597 4.389316 3.711923 2.709432 37 H 5.579444 6.380692 7.197277 7.603389 7.135742 38 H 7.264155 7.900895 8.421320 8.772898 8.435988 39 H 9.232952 9.676707 9.953548 10.304679 10.143029 40 H 8.135350 8.303530 7.946635 7.991624 8.076165 41 H 5.778296 6.116233 5.891935 5.864618 5.767109 42 H 4.308447 5.250515 5.277292 4.279122 2.972933 43 H 4.677027 5.874027 6.294269 5.557453 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.889248 2.423845 0.000000 24 C 3.612439 2.217130 1.367465 0.000000 25 C 4.864653 3.588805 2.539608 1.475930 0.000000 26 C 6.093735 4.721153 3.028610 2.508382 1.400587 27 C 7.279503 5.973869 4.409860 3.779599 2.421906 28 C 7.451410 6.309434 5.209331 4.270313 2.794513 29 C 6.492419 5.521797 4.950468 3.765377 2.422025 30 C 5.132776 4.136956 3.768389 2.486258 1.400036 31 C 8.829588 7.727410 6.620466 5.705549 4.229764 32 H 6.297050 7.320482 9.048918 9.455292 10.881066 33 H 5.004225 6.457181 8.793351 8.604232 9.780476 34 H 2.955120 3.066154 4.302766 4.668348 5.993441 35 H 4.916764 5.316849 6.744191 6.290552 6.954600 36 H 1.085129 2.129934 4.480063 3.913370 4.952058 37 H 4.931859 3.482864 1.080094 2.211295 2.943434 38 H 6.288313 4.840445 2.737644 2.738090 2.162679 39 H 8.220293 6.865254 5.071064 4.653252 3.404501 40 H 6.953430 6.157562 5.889793 4.632796 3.404733 41 H 4.484241 3.744116 4.035087 2.678958 2.147581 42 H 2.758805 4.154203 6.486343 6.218793 7.371942 43 H 3.081959 4.118638 6.094778 6.157264 7.448087 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425789 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386030 0.000000 31 C 3.719962 2.453899 1.435251 2.454240 3.720513 32 H 11.914068 13.229633 13.601015 12.716243 11.343640 33 H 11.051732 12.176297 12.170671 11.035422 9.787374 34 H 6.966156 8.225457 8.627746 7.874555 6.548994 35 H 8.135668 8.954024 8.743241 7.664260 6.696435 36 H 6.254272 7.324228 7.326286 6.256833 4.969246 37 H 2.922789 4.252805 5.282600 5.303610 4.304186 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157420 3.407723 3.872029 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392273 2.144588 1.083313 42 H 8.612760 9.734908 9.782079 8.715205 7.447398 43 H 8.515111 9.743143 10.027334 9.145538 7.828130 31 32 33 34 35 31 C 0.000000 32 H 15.008775 0.000000 33 H 13.459407 4.166778 0.000000 34 H 10.014494 5.505062 6.080278 0.000000 35 H 9.845744 7.895433 7.002090 4.191047 0.000000 36 H 8.644336 6.866965 4.866053 3.964626 5.170753 37 H 6.622285 9.745363 9.771662 5.007320 7.547375 38 H 4.583019 11.782017 11.258119 6.909673 8.579304 39 H 2.675574 14.046861 13.148568 9.030538 9.908008 40 H 2.676266 13.178796 11.221710 8.456115 7.752691 41 H 4.596074 10.709180 8.915587 6.112006 5.939294 42 H 11.090706 5.195540 2.573253 4.784621 6.269211 43 H 11.391907 4.810912 3.530587 4.754606 7.325204 36 37 38 39 40 36 H 0.000000 37 H 5.552095 0.000000 38 H 6.591041 2.279952 0.000000 39 H 8.313204 4.706318 2.453945 0.000000 40 H 6.588390 6.321208 4.956458 4.302971 0.000000 41 H 4.192279 4.776095 4.296115 4.955310 2.475528 42 H 2.492071 7.491973 8.824290 10.689302 8.994976 43 H 3.226172 6.971178 8.516648 10.593753 9.603729 41 42 43 41 H 0.000000 42 H 6.655188 0.000000 43 H 7.230228 1.775976 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257180 0.0643488 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7253594933 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6912158185 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000028 0.000010 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 559. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 2421 2004. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3243 239. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001039 -0.000000491 -0.000000376 2 9 -0.000000098 -0.000001771 0.000000019 3 9 -0.000001120 0.000001238 0.000000098 4 8 0.000001454 0.000000469 -0.000000035 5 1 0.000001252 0.000000871 -0.000000107 6 7 0.000000064 0.000002264 -0.000000160 7 7 0.000001168 0.000001512 -0.000000055 8 7 -0.000000134 0.000001980 0.000000069 9 7 -0.000000111 -0.000000228 -0.000000012 10 7 -0.000001115 -0.000001950 -0.000000062 11 6 0.000000771 0.000001538 0.000000269 12 6 0.000000262 0.000001489 0.000000078 13 6 0.000000122 0.000001717 -0.000000110 14 6 -0.000000277 0.000000977 -0.000000155 15 6 0.000000188 0.000000253 -0.000000359 16 6 -0.000000044 -0.000000303 0.000000084 17 6 -0.000000561 -0.000001109 -0.000000009 18 6 -0.000001121 -0.000001197 0.000000094 19 6 -0.000001579 0.000000173 -0.000000119 20 6 -0.000001230 0.000000359 0.000000423 21 6 0.000000120 0.000000297 0.000000464 22 6 0.000000540 0.000000081 0.000000264 23 6 0.000001799 -0.000000618 -0.000000267 24 6 0.000000294 -0.000000323 -0.000000059 25 6 0.000000134 -0.000000656 -0.000000035 26 6 0.000000750 -0.000001067 -0.000000317 27 6 0.000000283 -0.000001084 0.000000086 28 6 -0.000000531 -0.000001589 -0.000000106 29 6 -0.000001073 -0.000001175 0.000000270 30 6 -0.000000684 -0.000001240 -0.000000102 31 6 -0.000000938 -0.000001639 0.000000379 32 1 0.000001152 0.000001466 -0.000000169 33 1 -0.000000738 0.000002490 0.000000098 34 1 0.000000616 -0.000000683 -0.000000088 35 1 -0.000001607 -0.000001360 0.000000154 36 1 -0.000000424 0.000001009 0.000000056 37 1 0.000001616 -0.000001096 -0.000000154 38 1 0.000001211 -0.000001360 -0.000000148 39 1 0.000000608 -0.000001742 -0.000000032 40 1 -0.000001637 -0.000001014 0.000000147 41 1 -0.000000982 -0.000000515 -0.000000043 42 1 -0.000000355 0.000002071 0.000000086 43 1 0.000000916 0.000001957 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002490 RMS 0.000000919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000103 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 22 112 DE= -3.14D-11 DEPred=-2.98D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00167 0.00217 0.00280 0.00995 0.01101 Eigenvalues --- 0.01262 0.01459 0.01539 0.01610 0.01806 Eigenvalues --- 0.01890 0.01905 0.02012 0.02054 0.02095 Eigenvalues --- 0.02103 0.02152 0.02160 0.02191 0.02204 Eigenvalues --- 0.02210 0.02211 0.02232 0.02288 0.02396 Eigenvalues --- 0.02473 0.02495 0.02541 0.02612 0.02825 Eigenvalues --- 0.02896 0.03361 0.04310 0.05303 0.05439 Eigenvalues --- 0.05770 0.06516 0.06711 0.07111 0.07189 Eigenvalues --- 0.08208 0.08384 0.09071 0.10327 0.12369 Eigenvalues --- 0.13186 0.14765 0.15465 0.15884 0.15970 Eigenvalues --- 0.16001 0.16003 0.16011 0.16026 0.16158 Eigenvalues --- 0.16656 0.17853 0.18745 0.20509 0.21067 Eigenvalues --- 0.21408 0.22083 0.22765 0.23004 0.23710 Eigenvalues --- 0.23914 0.24417 0.24588 0.24952 0.24987 Eigenvalues --- 0.25009 0.25607 0.25978 0.26035 0.28032 Eigenvalues --- 0.29139 0.29823 0.30577 0.31232 0.31926 Eigenvalues --- 0.33149 0.33825 0.34316 0.34870 0.34920 Eigenvalues --- 0.35126 0.35230 0.35297 0.35342 0.35417 Eigenvalues --- 0.35422 0.35547 0.35611 0.35734 0.35853 Eigenvalues --- 0.35992 0.36055 0.36285 0.40512 0.41528 Eigenvalues --- 0.42228 0.42534 0.43472 0.45836 0.46472 Eigenvalues --- 0.46687 0.47944 0.48830 0.48920 0.49883 Eigenvalues --- 0.50414 0.51433 0.52271 0.53009 0.53281 Eigenvalues --- 0.56660 0.56749 0.57530 0.59263 0.62351 Eigenvalues --- 0.64645 0.67143 1.27920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.17730552D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66764893D-03 Quartic linear search produced a step of -0.20808. Iteration 1 RMS(Cart)= 0.00000714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 -0.00000 -0.00000 -0.00000 -0.00000 2.97855 R22 2.77333 0.00000 0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 0.00000 -0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 0.00000 2.09533 A7 2.27729 0.00000 -0.00000 0.00000 0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 0.00000 0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92439 A16 1.89002 0.00000 -0.00000 0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 -0.00000 -0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 -0.00000 -0.00000 2.11435 A25 2.11269 0.00000 -0.00000 0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A30 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09335 A31 2.09809 0.00000 0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 0.00000 -0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08389 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 -0.00000 -0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 0.00000 -0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 0.00000 0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 0.00000 -0.00000 0.00000 -0.00000 2.12946 A47 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 0.00000 -0.00000 2.19525 A51 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07706 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09703 -0.00000 -0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 -0.00000 0.00000 -0.00000 3.12291 D5 -0.84933 -0.00000 -0.00000 0.00000 -0.00000 -0.84933 D6 1.68033 -0.00000 -0.00000 0.00000 -0.00000 1.68033 D7 2.90252 0.00000 -0.00000 0.00001 0.00000 2.90252 D8 -0.00796 0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00073 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 0.00000 0.00000 0.00000 0.00000 3.11801 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 -0.00000 -0.00000 3.13527 D18 -3.11980 0.00000 -0.00000 0.00000 -0.00000 -3.11980 D19 0.01968 -0.00000 -0.00000 -0.00000 -0.00001 0.01967 D20 -0.84167 -0.00000 0.00001 -0.00001 -0.00000 -0.84168 D21 -2.99533 -0.00000 0.00001 -0.00001 -0.00000 -2.99533 D22 1.21491 0.00000 0.00001 -0.00001 -0.00000 1.21491 D23 2.27159 0.00000 0.00001 -0.00001 0.00000 2.27159 D24 0.11793 0.00000 0.00001 -0.00001 0.00000 0.11794 D25 -1.95501 0.00000 0.00001 -0.00001 0.00000 -1.95501 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 -0.00000 0.00000 -0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 0.00000 -0.00000 -0.00000 1.17678 D31 -1.31005 -0.00000 0.00000 -0.00000 -0.00000 -1.31005 D32 -2.61581 -0.00000 0.00000 -0.00000 -0.00000 -2.61581 D33 -2.99542 0.00000 0.00000 -0.00000 -0.00000 -2.99542 D34 0.80094 -0.00000 0.00000 -0.00000 -0.00000 0.80094 D35 -0.50482 -0.00000 0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89807 0.00000 0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 -0.00000 0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 0.00000 0.00000 0.00000 0.00000 -0.03307 D40 -2.58384 -0.00000 0.00000 -0.00001 -0.00000 -2.58385 D41 2.44362 -0.00000 0.00000 0.00000 0.00000 2.44362 D42 -0.10716 -0.00000 0.00000 -0.00001 -0.00000 -0.10716 D43 0.08074 -0.00000 -0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 -0.00000 -0.00000 0.00000 0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 0.00000 -0.00000 -2.39860 D46 0.19780 0.00000 0.00000 0.00000 0.00000 0.19781 D47 -2.87879 -0.00000 -0.00000 -0.00000 -0.00000 -2.87880 D48 0.27920 -0.00000 0.00000 -0.00000 -0.00000 0.27920 D49 -0.25760 0.00000 0.00000 0.00000 0.00000 -0.25760 D50 2.90040 0.00000 0.00000 0.00000 0.00000 2.90040 D51 2.30481 -0.00000 0.00000 -0.00000 -0.00000 2.30481 D52 -0.82038 -0.00000 0.00000 -0.00000 -0.00000 -0.82038 D53 0.02712 -0.00000 0.00000 -0.00000 0.00000 0.02712 D54 3.06911 -0.00000 -0.00000 0.00000 0.00000 3.06911 D55 -2.54457 -0.00000 0.00000 -0.00001 -0.00001 -2.54457 D56 0.49742 -0.00000 -0.00000 -0.00000 -0.00000 0.49742 D57 1.18260 0.00000 0.00000 -0.00000 -0.00000 1.18260 D58 -2.05860 0.00000 0.00000 -0.00000 -0.00000 -2.05860 D59 -0.23421 0.00000 0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 0.00000 0.00000 0.00000 0.00000 -2.57215 D61 2.28111 -0.00000 0.00000 -0.00000 -0.00000 2.28111 D62 -0.05682 -0.00000 0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 0.00000 0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 -0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 0.00000 0.00000 2.91833 D67 -2.84725 0.00000 -0.00000 -0.00000 -0.00000 -2.84725 D68 0.46482 0.00000 -0.00000 -0.00000 -0.00000 0.46481 D69 0.48524 0.00000 0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 0.00000 0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 0.00000 0.00000 2.70799 D73 2.79024 0.00000 -0.00000 0.00000 0.00000 2.79025 D74 -0.24872 0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05478 0.00000 0.00001 -0.00000 0.00001 -0.05478 D76 3.07014 0.00000 0.00001 -0.00000 0.00001 3.07015 D77 1.28103 -0.00000 0.00001 -0.00001 0.00000 1.28103 D78 -1.87723 0.00000 0.00001 -0.00000 0.00000 -1.87723 D79 -2.67221 -0.00000 0.00001 -0.00001 -0.00000 -2.67221 D80 0.45271 0.00000 0.00001 -0.00001 0.00000 0.45271 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D83 -3.12191 -0.00000 0.00000 -0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95255 0.00000 0.00000 0.00000 0.00001 -2.95254 D86 0.18962 0.00000 0.00000 0.00000 0.00001 0.18963 D87 0.19959 0.00000 0.00000 0.00000 0.00001 0.19960 D88 -2.94143 -0.00000 0.00000 -0.00000 0.00000 -2.94142 D89 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13406 0.00000 -0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 -0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 -0.00000 0.00000 0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 -0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 -0.00000 0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 0.00000 -0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 -0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 -0.00000 0.00000 -0.00000 3.13398 D104 -0.00437 0.00000 -0.00000 0.00000 0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.318559D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721803 5.243765 7.310622 2 9 0 -1.084171 8.017456 3.886586 3 9 0 3.937990 9.708415 4.055872 4 8 0 3.114094 5.633792 4.849460 5 1 0 3.284139 5.418551 3.910719 6 7 0 5.213025 7.482202 0.928340 7 7 0 4.354770 6.046524 2.436334 8 7 0 4.959647 7.083860 3.063287 9 7 0 2.065429 7.505617 8.473206 10 7 0 -0.534367 9.408719 15.377004 11 6 0 4.530786 6.334507 1.159230 12 6 0 5.460291 7.926980 2.149619 13 6 0 4.959978 7.156842 4.514395 14 6 0 3.561064 6.918541 5.052949 15 6 0 2.448744 8.030809 4.953221 16 6 0 1.090568 7.559637 4.614006 17 6 0 0.150191 8.435704 4.211094 18 6 0 0.392194 9.854516 4.357288 19 6 0 1.681700 10.263488 4.334113 20 6 0 2.691160 9.395239 4.469485 21 6 0 3.116202 7.540177 6.305736 22 6 0 2.334981 6.873594 7.367696 23 6 0 1.062596 5.467379 8.877204 24 6 0 1.343717 6.721203 9.345026 25 6 0 0.941888 7.282063 10.649763 26 6 0 0.408200 6.470599 11.658895 27 6 0 0.024751 7.012433 12.875024 28 6 0 0.177392 8.385441 13.100765 29 6 0 0.716092 9.205951 12.103680 30 6 0 1.093940 8.652883 10.890244 31 6 0 -0.216167 8.951371 14.359646 32 1 0 4.154086 5.693276 0.375757 33 1 0 5.983913 8.833297 2.413904 34 1 0 0.855411 6.507572 4.707208 35 1 0 -0.445370 10.491039 4.637748 36 1 0 3.761032 8.313035 6.711185 37 1 0 0.503657 4.675710 9.354122 38 1 0 0.298360 5.402904 11.505224 39 1 0 -0.386182 6.376948 13.651033 40 1 0 0.834951 10.268819 12.280733 41 1 0 1.511507 9.282079 10.113509 42 1 0 5.357485 8.124350 4.806937 43 1 0 5.603526 6.368707 4.913133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224067 0.000000 3 F 5.952980 5.301895 0.000000 4 O 2.854455 4.922845 4.232155 0.000000 5 H 3.745769 5.083013 4.341834 0.977998 0.000000 6 N 7.611357 6.977994 4.045145 4.816360 4.107778 7 N 5.597823 5.964049 4.025674 2.744595 1.927281 8 N 5.648844 6.170669 2.986184 2.949437 2.509725 9 N 2.566253 5.587400 5.279359 4.211289 5.163079 10 N 9.354339 11.587390 12.176199 11.763950 12.727063 11 C 6.849797 6.465178 4.486111 4.014451 3.156547 12 C 6.914614 6.771648 3.020714 4.248823 3.758900 13 C 4.686633 6.137307 2.786616 2.416452 2.488879 14 C 3.359291 4.913880 2.986575 1.375416 1.905610 15 C 3.722015 3.690444 2.416081 2.489808 2.934040 16 C 3.610188 2.338424 3.610618 2.803386 3.144935 17 C 4.718635 1.343088 3.998913 4.128310 4.360628 18 C 5.634631 2.403331 3.561582 5.046333 5.314184 19 C 5.835995 3.590959 2.340164 4.873543 5.120595 20 C 5.123129 4.060934 1.350458 3.804174 4.059297 21 C 2.868388 4.870648 3.230863 2.398968 3.203998 22 C 1.742294 5.011700 4.644784 2.913012 3.868946 23 C 1.714274 6.001480 7.035589 4.523169 5.440920 24 C 2.542552 6.113058 6.605212 4.952455 5.915559 25 C 3.989084 7.098329 7.638272 6.409273 7.373841 26 C 4.705120 8.064039 8.986034 7.374992 8.331390 27 C 6.080358 9.112179 10.017944 8.709441 9.670721 28 C 6.766173 9.307419 9.884454 9.180404 10.144519 29 C 6.299507 8.495535 8.683335 8.434124 9.384236 30 C 4.982970 7.362008 7.477393 7.048901 7.998228 31 C 8.197000 10.550384 11.135434 10.608515 11.572080 32 H 7.362772 6.720645 5.450806 4.593380 3.650786 33 H 7.418097 7.265824 2.765446 4.940104 4.603229 34 H 3.020862 2.591360 4.491316 2.425979 2.778323 35 H 6.274933 2.662880 4.490537 6.025567 6.337819 36 H 3.733389 5.616201 3.004843 3.326092 4.055622 37 H 2.445907 6.601698 8.074293 5.293797 6.157397 38 H 4.432404 8.172571 9.342225 7.230551 8.160370 39 H 6.777058 9.925869 11.039214 9.501152 10.452918 40 H 7.123179 8.900189 8.808589 9.049960 9.979016 41 H 4.920202 6.863774 6.539460 6.602158 7.519553 42 H 5.271089 6.507949 2.255732 3.352236 3.524672 43 H 4.699066 6.964012 3.829171 2.596426 2.699479 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175140 6.619204 6.149926 0.000000 10 N 15.668691 14.236185 13.682718 7.618607 0.000000 11 C 1.354978 1.320950 2.090667 7.806646 15.402975 12 C 1.323061 2.200114 1.340256 7.189602 14.597780 13 C 3.609666 2.432575 1.452942 4.916527 12.379622 14 C 4.478738 2.870028 2.437647 3.778854 11.382427 15 C 4.913440 3.728947 3.282255 3.579532 10.929448 16 C 5.530351 4.205566 4.195339 3.980790 11.040907 17 C 6.108841 5.151354 5.125994 4.764325 11.229110 18 C 6.373851 5.821759 5.496599 5.025716 11.067582 19 C 5.639601 5.341316 4.740250 4.988506 11.295443 20 C 4.749655 4.256195 3.530708 4.471240 11.374453 21 C 5.772038 4.328663 3.757657 2.408992 9.955200 22 C 7.079467 5.392766 5.045891 1.301639 8.877445 23 C 9.190757 7.256626 7.183428 2.307229 7.767358 24 C 9.294691 7.566483 7.257183 1.377042 6.865471 25 C 10.620204 8.979685 8.586983 2.459618 5.389694 26 C 11.800614 10.040462 9.745575 3.737150 4.831700 27 C 13.033117 11.342324 10.983100 4.876844 3.509231 28 C 13.203840 11.689787 11.194420 5.074749 2.595180 29 C 12.168893 10.801831 10.209786 4.229916 3.509902 30 C 10.843288 9.428400 8.869429 2.846416 4.832565 31 C 14.561407 13.095685 12.565204 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556620 16.150032 33 H 2.150959 3.228113 2.128696 7.337056 14.521055 34 H 5.849662 4.197016 4.458625 4.079581 11.144177 35 H 7.404745 6.902267 6.580426 5.470612 10.794024 36 H 6.019955 4.874828 4.031712 2.575211 9.733828 37 H 10.052281 8.035297 8.076487 3.350152 7.730069 38 H 11.846852 9.955576 9.788744 4.091097 5.632997 39 H 13.944161 12.180118 11.881834 5.839023 3.491786 40 H 12.482371 11.275154 10.588597 4.862779 3.493093 41 H 10.065194 8.802953 8.150304 2.480573 5.648541 42 H 3.934049 3.307954 2.069108 4.966083 12.169216 43 H 4.155832 2.792441 2.085174 5.146340 12.506318 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054936 3.612941 1.517824 0.000000 15 C 4.648302 4.115870 2.694937 1.576179 0.000000 16 C 5.027079 5.030171 3.891594 2.589792 1.477062 17 C 5.737466 5.718885 4.986135 3.826821 2.449090 18 C 6.304441 5.854469 5.307239 4.375572 2.812551 19 C 5.799488 4.950659 4.520051 3.903512 2.440596 20 C 4.869301 3.899442 3.187471 2.689088 1.467800 21 C 5.471856 4.787241 2.599107 1.467585 1.586038 22 C 6.607361 6.172966 3.887437 2.619800 2.679883 23 C 8.505726 8.405341 6.089168 4.793030 4.887762 24 C 8.792849 8.376990 6.049969 4.835027 4.714245 25 C 10.190597 9.648022 7.335085 6.190036 5.939850 26 C 11.280833 10.866048 8.499029 7.333465 7.180817 27 C 12.570751 12.058848 9.709657 8.584823 8.346724 28 C 12.874728 12.167449 9.904965 8.852591 8.465653 29 C 11.940606 11.100745 8.933458 7.939705 7.450645 30 C 10.577306 9.797473 7.604988 6.570285 6.121332 31 C 14.269986 13.503937 11.266844 10.247657 9.819878 32 H 1.080236 3.137227 4.463162 4.871250 5.415296 33 H 3.151148 1.079554 2.875936 4.062149 4.426007 34 H 5.111406 5.455355 4.160072 2.758439 2.217991 35 H 7.357919 6.902320 6.352155 5.383925 3.811581 36 H 5.944013 4.883073 2.756835 2.175855 2.211829 37 H 9.280389 9.329729 7.031200 5.733944 5.865832 38 H 11.216992 10.979246 8.583629 7.387438 7.379619 39 H 13.424735 12.994860 10.614510 9.476345 9.296450 40 H 12.362274 11.380573 9.328250 8.420030 7.829779 41 H 9.898653 8.991815 6.910764 5.949476 5.391907 42 H 4.146413 2.666621 1.086123 2.177527 2.913918 43 H 3.904322 3.175806 1.092841 2.119792 3.566068 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781832 2.387771 1.353005 0.000000 20 C 2.439716 2.728369 2.347077 1.338354 0.000000 21 C 2.639227 3.739882 4.070974 3.655341 2.644567 22 C 3.098713 4.144590 4.660780 4.595735 3.858132 23 C 4.749019 5.605000 6.334512 6.635182 6.124402 24 C 4.811404 5.542678 5.966622 6.145834 5.721624 25 C 6.043965 6.588940 6.820184 7.023080 6.761753 26 C 7.161151 7.707006 8.047646 8.346272 8.090306 27 C 8.347444 8.780952 8.986895 9.287735 9.134583 28 C 8.575600 8.889854 8.868636 9.090886 9.046420 29 C 7.677617 7.950248 7.780240 7.900441 7.887818 30 C 6.370742 6.748990 6.679512 6.776604 6.657954 31 C 9.930859 10.168246 10.061458 10.287608 10.318181 32 H 5.552586 6.185621 6.878979 6.532083 5.709929 33 H 5.514298 6.117212 6.007242 4.923584 3.922169 34 H 1.082048 2.112146 3.396917 3.863789 3.430030 35 H 3.309500 2.182001 1.088730 2.160649 3.326697 36 H 3.478095 4.393595 4.389312 3.711921 2.709430 37 H 5.579445 6.380692 7.197277 7.603391 7.135742 38 H 7.264157 7.900897 8.421321 8.772899 8.435986 39 H 9.232952 9.676705 9.953544 10.304676 10.143025 40 H 8.135337 8.303510 7.946613 7.991607 8.076153 41 H 5.778281 6.116211 5.891912 5.864602 5.767096 42 H 4.308445 5.250513 5.277288 4.279120 2.972931 43 H 4.677027 5.874028 6.294268 5.557454 4.223576 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093733 4.721152 3.028612 2.508382 1.400587 27 C 7.279501 5.973869 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209332 4.270314 2.794514 29 C 6.492418 5.521797 4.950468 3.765376 2.422025 30 C 5.132774 4.136955 3.768388 2.486257 1.400036 31 C 8.829588 7.727411 6.620469 5.705550 4.229765 32 H 6.297055 7.320485 9.048919 9.455295 10.881069 33 H 5.004227 6.457182 8.793350 8.604232 9.780476 34 H 2.955121 3.066153 4.302766 4.668345 5.993436 35 H 4.916764 5.316848 6.744191 6.290546 6.954591 36 H 1.085129 2.129934 4.480062 3.913369 4.952058 37 H 4.931858 3.482862 1.080094 2.211295 2.943434 38 H 6.288311 4.840444 2.737646 2.738091 2.162679 39 H 8.220291 6.865254 5.071067 4.653252 3.404501 40 H 6.953429 6.157562 5.889793 4.632796 3.404733 41 H 4.484240 3.744115 4.035085 2.678957 2.147580 42 H 2.758805 4.154203 6.486342 6.218794 7.371943 43 H 3.081958 4.118638 6.094776 6.157264 7.448088 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425787 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914071 13.229636 13.601018 12.716245 11.343642 33 H 11.051732 12.176297 12.170672 11.035424 9.787376 34 H 6.966155 8.225455 8.627741 7.874546 6.548984 35 H 8.135664 8.954018 8.743228 7.664241 6.696417 36 H 6.254270 7.324226 7.326285 6.256834 4.969247 37 H 2.922792 4.252808 5.282602 5.303610 4.304185 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612760 9.734908 9.782081 8.715208 7.447401 43 H 8.515110 9.743143 10.027336 9.145542 7.828134 31 32 33 34 35 31 C 0.000000 32 H 15.008779 0.000000 33 H 13.459409 4.166778 0.000000 34 H 10.014489 5.505071 6.080277 0.000000 35 H 9.845730 7.895448 7.002090 4.191046 0.000000 36 H 8.644336 6.866970 4.866055 3.964625 5.170750 37 H 6.622287 9.745364 9.771661 5.007321 7.547377 38 H 4.583020 11.782020 11.258118 6.909676 8.579306 39 H 2.675573 14.046864 13.148568 9.030539 9.908005 40 H 2.676266 13.178797 11.221713 8.456103 7.752665 41 H 4.596075 10.709181 8.915590 6.111992 5.939268 42 H 11.090708 5.195541 2.573253 4.784619 6.269208 43 H 11.391909 4.810911 3.530587 4.754606 7.325203 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591038 2.279956 0.000000 39 H 8.313201 4.706322 2.453946 0.000000 40 H 6.588392 6.321208 4.956457 4.302970 0.000000 41 H 4.192281 4.776093 4.296114 4.955309 2.475529 42 H 2.492072 7.491972 8.824288 10.689301 8.994981 43 H 3.226172 6.971176 8.516645 10.593751 9.603734 41 42 43 41 H 0.000000 42 H 6.655192 0.000000 43 H 7.230233 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257178 0.0643489 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7252306171 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6910869515 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. 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 3327 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2355 1833. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001342 -0.000000343 -0.000000011 2 9 -0.000000222 -0.000001740 -0.000000013 3 9 -0.000001144 0.000001115 0.000000065 4 8 0.000001207 0.000000600 -0.000000316 5 1 0.000001244 0.000000807 0.000000092 6 7 0.000000239 0.000002094 -0.000000132 7 7 0.000000775 0.000001406 0.000000022 8 7 0.000000255 0.000001765 -0.000000183 9 7 0.000000070 -0.000000052 0.000000017 10 7 -0.000001150 -0.000001904 0.000000109 11 6 0.000000816 0.000001677 0.000000136 12 6 -0.000000119 0.000002139 0.000000012 13 6 0.000000443 0.000001740 0.000000077 14 6 0.000000314 0.000000671 -0.000000011 15 6 -0.000000067 0.000000310 0.000000297 16 6 0.000000007 -0.000000451 -0.000000027 17 6 -0.000000468 -0.000001185 -0.000000066 18 6 -0.000001318 -0.000000614 0.000000057 19 6 -0.000001565 -0.000000375 0.000000100 20 6 -0.000001022 0.000000475 0.000000054 21 6 0.000000050 0.000000703 -0.000000142 22 6 0.000000366 0.000000150 -0.000000044 23 6 0.000001122 -0.000000741 -0.000000096 24 6 0.000000485 -0.000000695 -0.000000033 25 6 0.000000132 -0.000000875 -0.000000040 26 6 0.000000586 -0.000001325 -0.000000074 27 6 0.000000186 -0.000001620 0.000000008 28 6 -0.000000499 -0.000001427 -0.000000060 29 6 -0.000000896 -0.000000906 0.000000032 30 6 -0.000000652 -0.000000778 0.000000039 31 6 -0.000000863 -0.000001733 0.000000015 32 1 0.000001173 0.000001453 0.000000002 33 1 -0.000000705 0.000002377 0.000000134 34 1 0.000000660 -0.000000664 -0.000000057 35 1 -0.000001629 -0.000001456 0.000000135 36 1 -0.000000378 0.000000860 0.000000071 37 1 0.000001648 -0.000001024 -0.000000183 38 1 0.000001160 -0.000001213 -0.000000110 39 1 0.000000599 -0.000001767 -0.000000126 40 1 -0.000001560 -0.000001035 0.000000103 41 1 -0.000000995 -0.000000515 0.000000121 42 1 -0.000000320 0.000001941 0.000000050 43 1 0.000000696 0.000002154 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002377 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 0.000000214 RMS 0.000000064 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 22 113 DE= -3.64D-11 DEPred=-1.32D-11 R= 2.76D+00 Trust test= 2.76D+00 RLast= 3.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00119 0.00182 0.00295 0.00948 0.01099 Eigenvalues --- 0.01272 0.01484 0.01525 0.01609 0.01808 Eigenvalues --- 0.01895 0.01908 0.02009 0.02046 0.02098 Eigenvalues --- 0.02104 0.02152 0.02159 0.02191 0.02205 Eigenvalues --- 0.02206 0.02212 0.02228 0.02287 0.02391 Eigenvalues --- 0.02476 0.02537 0.02578 0.02615 0.02811 Eigenvalues --- 0.02913 0.03375 0.04985 0.05326 0.05449 Eigenvalues --- 0.05777 0.06515 0.06688 0.07124 0.07217 Eigenvalues --- 0.08108 0.08384 0.09232 0.10236 0.12363 Eigenvalues --- 0.13128 0.15440 0.15774 0.15935 0.15985 Eigenvalues --- 0.16002 0.16010 0.16018 0.16047 0.16160 Eigenvalues --- 0.16643 0.17891 0.18739 0.20539 0.21251 Eigenvalues --- 0.21990 0.22547 0.22731 0.23018 0.23773 Eigenvalues --- 0.23917 0.24417 0.24736 0.24946 0.25008 Eigenvalues --- 0.25127 0.25641 0.25993 0.26075 0.28163 Eigenvalues --- 0.29225 0.30229 0.30379 0.31504 0.31914 Eigenvalues --- 0.33301 0.33798 0.34412 0.34921 0.35123 Eigenvalues --- 0.35129 0.35210 0.35308 0.35371 0.35404 Eigenvalues --- 0.35424 0.35531 0.35578 0.35733 0.35839 Eigenvalues --- 0.35989 0.36055 0.36443 0.40637 0.41822 Eigenvalues --- 0.42490 0.42599 0.43586 0.45845 0.46677 Eigenvalues --- 0.46850 0.47958 0.48561 0.49094 0.50357 Eigenvalues --- 0.50871 0.51423 0.52257 0.53044 0.53452 Eigenvalues --- 0.56712 0.56831 0.57354 0.59134 0.62391 Eigenvalues --- 0.64703 0.67503 1.28358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-7.86134479D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25884 0.74116 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 -0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 0.00000 -0.00000 0.00000 2.53807 R4 2.55200 0.00000 -0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 0.00000 -0.00000 0.00000 0.00000 2.59916 R7 2.56054 0.00000 -0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 0.00000 -0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 -0.00000 0.00000 2.60223 R15 2.19195 0.00000 0.00000 -0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 -0.00000 -0.00000 0.00000 0.00000 2.05248 R20 2.06517 -0.00000 -0.00000 0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 0.00000 -0.00000 -0.00000 2.97854 R22 2.77333 -0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 -0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 0.00000 -0.00000 2.99718 R26 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 -0.00000 0.00000 -0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 0.00000 -0.00000 2.05740 R31 2.52912 0.00000 -0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 -0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 0.00000 -0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 -0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 -0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 0.00000 -0.00000 2.04832 R43 2.64400 0.00000 0.00000 -0.00000 0.00000 2.64400 R44 2.71223 0.00000 -0.00000 0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 -0.00000 0.00000 1.55417 A2 1.86615 0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 -0.00000 0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 0.00000 -0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 0.00000 -0.00000 2.12389 A12 1.92621 0.00000 -0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 -0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 -0.00000 -0.00000 0.00000 0.00000 1.92439 A16 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 0.00000 -0.00000 0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 -0.00000 0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 -0.00000 0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 0.00000 0.00000 2.00475 A23 2.00804 -0.00000 0.00000 -0.00000 0.00000 2.00804 A24 2.11435 -0.00000 0.00000 -0.00000 0.00000 2.11435 A25 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 0.00000 -0.00000 0.00000 0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 0.00000 0.00000 -0.00000 0.00000 2.09335 A31 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A32 2.08312 -0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 -0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 -0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00000 2.11885 A41 2.05895 -0.00000 0.00000 -0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 0.00000 -0.00000 0.00000 -0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 0.00000 -0.00000 2.02696 A46 2.12946 -0.00000 0.00000 -0.00000 -0.00000 2.12946 A47 1.92664 0.00000 0.00000 -0.00000 0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 0.00000 0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 0.00000 -0.00000 1.93177 A53 2.10238 0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 -0.00000 0.00000 2.24898 A55 1.99704 0.00000 0.00000 -0.00000 0.00000 1.99704 A56 2.07819 -0.00000 0.00000 -0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07705 0.00000 0.00000 -0.00000 0.00000 2.07705 A61 2.10750 -0.00000 -0.00000 0.00000 -0.00000 2.10750 A62 2.10250 0.00000 0.00000 -0.00000 0.00000 2.10250 A63 2.07312 -0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 -0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 -0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 -0.00000 0.00000 2.09532 A72 2.09940 0.00000 -0.00000 0.00000 -0.00000 2.09940 A73 2.10770 0.00000 -0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 -0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 0.00000 -0.00000 2.09559 A76 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 0.00000 0.00000 -0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 -0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84933 0.00000 0.00000 -0.00001 -0.00001 -0.84934 D6 1.68033 -0.00000 0.00000 -0.00001 -0.00001 1.68032 D7 2.90252 -0.00000 -0.00000 -0.00001 -0.00001 2.90251 D8 -0.00796 -0.00000 -0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 -0.00000 0.00000 -0.00074 D13 3.11801 0.00000 -0.00000 0.00001 0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11980 -0.00000 0.00000 -0.00001 -0.00001 -3.11981 D19 0.01967 -0.00000 0.00001 -0.00001 -0.00001 0.01967 D20 -0.84168 0.00000 0.00000 0.00001 0.00002 -0.84166 D21 -2.99533 0.00000 0.00000 0.00001 0.00002 -2.99532 D22 1.21491 0.00000 0.00000 0.00001 0.00002 1.21492 D23 2.27159 0.00000 -0.00000 0.00002 0.00002 2.27161 D24 0.11794 0.00000 -0.00000 0.00002 0.00002 0.11796 D25 -1.95501 0.00000 -0.00000 0.00002 0.00002 -1.95499 D26 -0.00365 -0.00000 -0.00000 0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 0.00000 -0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 -0.00000 -0.00000 -3.13482 D30 1.17678 0.00000 0.00000 0.00000 0.00000 1.17678 D31 -1.31005 0.00000 0.00000 0.00000 0.00000 -1.31005 D32 -2.61581 0.00000 0.00000 -0.00000 0.00000 -2.61581 D33 -2.99542 -0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80094 0.00000 0.00000 -0.00000 0.00000 0.80094 D35 -0.50483 0.00000 0.00000 -0.00000 0.00000 -0.50482 D36 -0.89807 -0.00000 0.00000 0.00000 0.00000 -0.89806 D37 2.89829 0.00000 0.00000 -0.00000 0.00000 2.89829 D38 1.59253 0.00000 0.00000 -0.00000 0.00000 1.59253 D39 -0.03307 0.00000 -0.00000 0.00000 0.00000 -0.03307 D40 -2.58385 0.00000 0.00000 -0.00000 0.00000 -2.58384 D41 2.44362 0.00000 -0.00000 0.00000 0.00000 2.44362 D42 -0.10716 0.00000 0.00000 0.00000 0.00000 -0.10716 D43 0.08074 -0.00000 0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 -0.00000 -0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 -0.00000 -0.00000 -2.39860 D46 0.19781 -0.00000 -0.00000 0.00000 -0.00000 0.19780 D47 -2.87880 0.00000 0.00000 -0.00000 -0.00000 -2.87880 D48 0.27920 0.00000 0.00000 -0.00000 -0.00000 0.27920 D49 -0.25760 -0.00000 -0.00000 -0.00000 -0.00000 -0.25760 D50 2.90040 -0.00000 -0.00000 -0.00000 -0.00000 2.90040 D51 2.30481 0.00000 0.00000 -0.00000 -0.00000 2.30481 D52 -0.82038 0.00000 0.00000 -0.00000 -0.00000 -0.82038 D53 0.02712 -0.00000 -0.00000 0.00001 0.00001 0.02713 D54 3.06911 -0.00000 -0.00000 0.00000 0.00000 3.06911 D55 -2.54457 0.00000 0.00000 0.00000 0.00001 -2.54457 D56 0.49742 0.00000 0.00000 0.00000 0.00000 0.49742 D57 1.18260 0.00000 0.00000 0.00001 0.00001 1.18261 D58 -2.05860 -0.00000 0.00000 0.00000 0.00000 -2.05859 D59 -0.23421 -0.00000 -0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 -0.00000 -0.00000 0.00000 0.00000 -2.57214 D61 2.28111 -0.00000 0.00000 -0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 0.00000 -0.00000 0.00000 -0.05682 D63 3.12939 -0.00000 0.00000 0.00000 0.00000 3.12939 D64 -0.20668 -0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 -0.00000 0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 -0.00000 -0.00000 2.91833 D67 -2.84725 -0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46481 0.00000 0.00000 0.00000 0.00000 0.46482 D69 0.48524 -0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70799 -0.00000 -0.00000 -0.00000 -0.00000 2.70798 D73 2.79025 -0.00000 -0.00000 -0.00000 -0.00000 2.79024 D74 -0.24871 -0.00000 -0.00000 0.00000 -0.00000 -0.24872 D75 -0.05478 -0.00000 -0.00000 0.00000 0.00000 -0.05478 D76 3.07015 -0.00000 -0.00000 0.00001 0.00000 3.07015 D77 1.28103 -0.00000 -0.00000 0.00000 -0.00000 1.28103 D78 -1.87723 -0.00000 -0.00000 0.00000 -0.00000 -1.87723 D79 -2.67221 -0.00000 0.00000 0.00000 0.00000 -2.67221 D80 0.45271 -0.00000 -0.00000 0.00000 0.00000 0.45271 D81 0.00751 0.00000 0.00000 -0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 -0.00000 0.00000 3.13898 D83 -3.12191 0.00000 -0.00000 0.00000 -0.00000 -3.12191 D84 0.00956 -0.00000 -0.00000 0.00000 -0.00000 0.00956 D85 -2.95254 -0.00000 -0.00001 -0.00000 -0.00001 -2.95255 D86 0.18963 -0.00000 -0.00000 -0.00000 -0.00001 0.18962 D87 0.19960 -0.00000 -0.00000 -0.00000 -0.00001 0.19959 D88 -2.94142 -0.00000 -0.00000 -0.00000 -0.00001 -2.94143 D89 -3.13207 0.00000 0.00000 -0.00000 0.00000 -3.13207 D90 0.02179 -0.00000 0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 -0.00000 0.00000 0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 -0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 -0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 -0.00000 0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 0.00000 -0.00000 0.00000 0.00000 -0.00437 D105 0.00335 0.00000 0.00000 -0.00000 0.00000 0.00335 D106 -3.14002 0.00000 0.00000 -0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 -0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 -0.00000 0.00149 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 0.000009 0.000004 NO Predicted change in Energy=-9.466031D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721809 5.243764 7.310625 2 9 0 -1.084175 8.017448 3.886594 3 9 0 3.937983 9.708410 4.055856 4 8 0 3.114097 5.633791 4.849462 5 1 0 3.284134 5.418554 3.910718 6 7 0 5.213040 7.482201 0.928339 7 7 0 4.354754 6.046537 2.436331 8 7 0 4.959646 7.083864 3.063286 9 7 0 2.065430 7.505619 8.473206 10 7 0 -0.534371 9.408720 15.377002 11 6 0 4.530781 6.334517 1.159227 12 6 0 5.460307 7.926976 2.149619 13 6 0 4.959978 7.156845 4.514394 14 6 0 3.561064 6.918542 5.052949 15 6 0 2.448743 8.030807 4.953221 16 6 0 1.090567 7.559633 4.614008 17 6 0 0.150187 8.435698 4.211099 18 6 0 0.392188 9.854510 4.357292 19 6 0 1.681695 10.263482 4.334111 20 6 0 2.691157 9.395236 4.469479 21 6 0 3.116202 7.540178 6.305735 22 6 0 2.334983 6.873595 7.367696 23 6 0 1.062600 5.467379 8.877206 24 6 0 1.343719 6.721203 9.345027 25 6 0 0.941888 7.282064 10.649763 26 6 0 0.408193 6.470600 11.658892 27 6 0 0.024743 7.012435 12.875021 28 6 0 0.177390 8.385442 13.100764 29 6 0 0.716098 9.205951 12.103683 30 6 0 1.093947 8.652883 10.890247 31 6 0 -0.216170 8.951372 14.359645 32 1 0 4.154074 5.693291 0.375754 33 1 0 5.983943 8.833284 2.413906 34 1 0 0.855412 6.507567 4.707211 35 1 0 -0.445374 10.491033 4.637758 36 1 0 3.761032 8.313037 6.711183 37 1 0 0.503663 4.675709 9.354125 38 1 0 0.298347 5.402907 11.505220 39 1 0 -0.386196 6.376950 13.651027 40 1 0 0.834963 10.268818 12.280738 41 1 0 1.511520 9.282078 10.113515 42 1 0 5.357483 8.124354 4.806936 43 1 0 5.603527 6.368712 4.913131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224065 0.000000 3 F 5.952983 5.301893 0.000000 4 O 2.854454 4.922847 4.232153 0.000000 5 H 3.745768 5.083007 4.341826 0.977998 0.000000 6 N 7.611364 6.978014 4.045138 4.816366 4.107786 7 N 5.597820 5.964034 4.025652 2.744593 1.927280 8 N 5.648844 6.170672 2.986173 2.949439 2.509729 9 N 2.566253 5.587396 5.279368 4.211290 5.163078 10 N 9.354339 11.587381 12.176211 11.763950 12.727061 11 C 6.849799 6.465177 4.486092 4.014454 3.156551 12 C 6.914620 6.771670 3.020715 4.248829 3.758907 13 C 4.686632 6.137309 2.786613 2.416452 2.488882 14 C 3.359291 4.913881 2.986574 1.375416 1.905609 15 C 3.722014 3.690445 2.416082 2.489808 2.934034 16 C 3.610188 2.338424 3.610617 2.803387 3.144929 17 C 4.718633 1.343088 3.998911 4.128311 4.360621 18 C 5.634629 2.403332 3.561582 5.046334 5.314178 19 C 5.835993 3.590958 2.340164 4.873541 5.120587 20 C 5.123130 4.060934 1.350458 3.804173 4.059290 21 C 2.868388 4.870647 3.230868 2.398968 3.203997 22 C 1.742294 5.011697 4.644789 2.913012 3.868945 23 C 1.714274 6.001475 7.035594 4.523168 5.440919 24 C 2.542552 6.113053 6.605220 4.952455 5.915557 25 C 3.989084 7.098322 7.638282 6.409274 7.373840 26 C 4.705119 8.064026 8.986044 7.374992 8.331389 27 C 6.080357 9.112166 10.017954 8.709442 9.670720 28 C 6.766172 9.307411 9.884466 9.180404 10.144518 29 C 6.299507 8.495533 8.683347 8.434124 9.384235 30 C 4.982971 7.362007 7.477404 7.048901 7.998227 31 C 8.197000 10.550376 11.135446 10.608515 11.572078 32 H 7.362773 6.720637 5.450782 4.593382 3.650788 33 H 7.418106 7.265858 2.765466 4.940111 4.603237 34 H 3.020861 2.591360 4.491314 2.425980 2.778317 35 H 6.274929 2.662881 4.490537 6.025566 6.337812 36 H 3.733389 5.616200 3.004853 3.326092 4.055622 37 H 2.445907 6.601692 8.074297 5.293796 6.157395 38 H 4.432403 8.172555 9.342233 7.230551 8.160369 39 H 6.777057 9.925853 11.039224 9.501152 10.452917 40 H 7.123179 8.900191 8.808602 9.049960 9.979014 41 H 4.920203 6.863779 6.539473 6.602159 7.519552 42 H 5.271088 6.507950 2.255734 3.352236 3.524675 43 H 4.699066 6.964013 3.829170 2.596425 2.699484 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175146 6.619199 6.149927 0.000000 10 N 15.668698 14.236179 13.682719 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806646 15.402974 12 C 1.323061 2.200114 1.340256 7.189610 14.597788 13 C 3.609666 2.432576 1.452942 4.916528 12.379623 14 C 4.478744 2.870022 2.437647 3.778854 11.382427 15 C 4.913449 3.728933 3.282254 3.579531 10.929448 16 C 5.530366 4.205551 4.195339 3.980789 11.040905 17 C 6.108859 5.151338 5.125995 4.764322 11.229105 18 C 6.373867 5.821742 5.496599 5.025711 11.067576 19 C 5.639611 5.341296 4.740246 4.988504 11.295443 20 C 4.749660 4.256176 3.530703 4.471243 11.374457 21 C 5.772043 4.328657 3.757657 2.408992 9.955200 22 C 7.079473 5.392761 5.045892 1.301639 8.877445 23 C 9.190764 7.256623 7.183429 2.307229 7.767358 24 C 9.294697 7.566478 7.257184 1.377042 6.865471 25 C 10.620211 8.979680 8.586984 2.459619 5.389694 26 C 11.800621 10.040459 9.745577 3.737150 4.831699 27 C 13.033124 11.342320 10.983102 4.876845 3.509231 28 C 13.203846 11.689782 11.194421 5.074749 2.595180 29 C 12.168900 10.801825 10.209786 4.229916 3.509901 30 C 10.843295 9.428394 8.869429 2.846416 4.832565 31 C 14.561413 13.095680 12.565205 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556617 16.150028 33 H 2.150959 3.228113 2.128696 7.337067 14.521068 34 H 5.849676 4.197005 4.458627 4.079579 11.144175 35 H 7.404763 6.902250 6.580426 5.470603 10.794012 36 H 6.019959 4.874822 4.031711 2.575211 9.733829 37 H 10.052288 8.035294 8.076488 3.350153 7.730069 38 H 11.846859 9.955574 9.788747 4.091098 5.632997 39 H 13.944168 12.180115 11.881836 5.839024 3.491787 40 H 12.482378 11.275147 10.588596 4.862779 3.493093 41 H 10.065201 8.802946 8.150303 2.480572 5.648540 42 H 3.934049 3.307953 2.069108 4.966083 12.169217 43 H 4.155828 2.792449 2.085175 5.146341 12.506320 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054936 3.612947 1.517824 0.000000 15 C 4.648297 4.115882 2.694936 1.576178 0.000000 16 C 5.027076 5.030188 3.891594 2.589792 1.477062 17 C 5.737463 5.718905 4.986135 3.826821 2.449090 18 C 6.304437 5.854489 5.307239 4.375571 2.812551 19 C 5.799478 4.950675 4.520048 3.903510 2.440595 20 C 4.869290 3.899453 3.187469 2.689087 1.467800 21 C 5.471855 4.787248 2.599107 1.467586 1.586037 22 C 6.607361 6.172973 3.887437 2.619800 2.679883 23 C 8.505727 8.405348 6.089169 4.793030 4.887761 24 C 8.792850 8.376997 6.049969 4.835028 4.714244 25 C 10.190597 9.648030 7.335086 6.190037 5.939850 26 C 11.280833 10.866056 8.499031 7.333467 7.180816 27 C 12.570751 12.058856 9.709660 8.584824 8.346723 28 C 12.874728 12.167456 9.904966 8.852592 8.465653 29 C 11.940605 11.100752 8.933457 7.939705 7.450646 30 C 10.577305 9.797480 7.604987 6.570286 6.121334 31 C 14.269986 13.503944 11.266845 10.247657 9.819878 32 H 1.080236 3.137226 4.463162 4.871248 5.415287 33 H 3.151148 1.079554 2.875935 4.062158 4.426029 34 H 5.111406 5.455370 4.160073 2.758440 2.217991 35 H 7.357915 6.902340 6.352154 5.383923 3.811580 36 H 5.944011 4.883078 2.756834 2.175855 2.211829 37 H 9.280391 9.329735 7.031200 5.733944 5.865831 38 H 11.216994 10.979254 8.583633 7.387440 7.379617 39 H 13.424736 12.994867 10.614513 9.476346 9.296449 40 H 12.362273 11.380580 9.328248 8.420030 7.829782 41 H 9.898652 8.991822 6.910762 5.949476 5.391911 42 H 4.146412 2.666621 1.086123 2.177527 2.913918 43 H 3.904324 3.175799 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639227 3.739880 4.070972 3.655339 2.644568 22 C 3.098712 4.144588 4.660777 4.595733 3.858134 23 C 4.749017 5.604995 6.334508 6.635179 6.124403 24 C 4.811402 5.542674 5.966617 6.145832 5.721626 25 C 6.043963 6.588935 6.820179 7.023079 6.761756 26 C 7.161146 7.706997 8.047637 8.346268 8.090307 27 C 8.347439 8.780944 8.986886 9.287731 9.134585 28 C 8.575598 8.889849 8.868630 9.090885 9.046424 29 C 7.677618 7.950247 7.780239 7.900443 7.887823 30 C 6.370744 6.748991 6.679511 6.776607 6.657960 31 C 9.930857 10.168241 10.061452 10.287607 10.318185 32 H 5.552577 6.185611 6.878966 6.532067 5.709913 33 H 5.514324 6.117245 6.007277 4.923616 3.922195 34 H 1.082048 2.112146 3.396917 3.863787 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478095 4.393594 4.389311 3.711920 2.709432 37 H 5.579442 6.380688 7.197273 7.603388 7.135743 38 H 7.264150 7.900884 8.421309 8.772893 8.435987 39 H 9.232945 9.676694 9.953533 10.304671 10.143026 40 H 8.135340 8.303512 7.946615 7.991612 8.076160 41 H 5.778286 6.116216 5.891916 5.864608 5.767104 42 H 4.308446 5.250513 5.277288 4.279118 2.972930 43 H 4.677027 5.874028 6.294267 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093734 4.721153 3.028611 2.508382 1.400587 27 C 7.279502 5.973869 4.409861 3.779600 2.421906 28 C 7.451410 6.309434 5.209332 4.270314 2.794514 29 C 6.492418 5.521797 4.950469 3.765377 2.422025 30 C 5.132774 4.136955 3.768389 2.486258 1.400036 31 C 8.829588 7.727411 6.620468 5.705550 4.229765 32 H 6.297051 7.320483 9.048919 9.455293 10.881066 33 H 5.004238 6.457192 8.793360 8.604243 9.780488 34 H 2.955121 3.066152 4.302763 4.668342 5.993434 35 H 4.916759 5.316842 6.744183 6.290537 6.954580 36 H 1.085129 2.129934 4.480062 3.913370 4.952059 37 H 4.931858 3.482863 1.080094 2.211295 2.943434 38 H 6.288312 4.840445 2.737645 2.738091 2.162679 39 H 8.220292 6.865254 5.071066 4.653252 3.404501 40 H 6.953429 6.157562 5.889793 4.632796 3.404733 41 H 4.484239 3.744115 4.035086 2.678957 2.147580 42 H 2.758804 4.154202 6.486341 6.218794 7.371944 43 H 3.081958 4.118638 6.094777 6.157265 7.448089 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914069 13.229634 13.601014 12.716241 11.343638 33 H 11.051743 12.176309 12.170685 11.035436 9.787388 34 H 6.966149 8.225450 8.627738 7.874546 6.548985 35 H 8.135649 8.954003 8.743216 7.664235 6.696411 36 H 6.254272 7.324228 7.326287 6.256834 4.969246 37 H 2.922790 4.252807 5.282602 5.303611 4.304186 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612762 9.734910 9.782081 8.715206 7.447399 43 H 8.515114 9.743147 10.027338 9.145541 7.828133 31 32 33 34 35 31 C 0.000000 32 H 15.008775 0.000000 33 H 13.459422 4.166778 0.000000 34 H 10.014487 5.505065 6.080299 0.000000 35 H 9.845719 7.895437 7.002126 4.191046 0.000000 36 H 8.644337 6.866966 4.866065 3.964625 5.170745 37 H 6.622287 9.745364 9.771670 5.007318 7.547369 38 H 4.583020 11.782019 11.258129 6.909668 8.579288 39 H 2.675573 14.046862 13.148580 9.030531 9.907987 40 H 2.676266 13.178793 11.221726 8.456106 7.752663 41 H 4.596074 10.709177 8.915602 6.111997 5.939269 42 H 11.090708 5.195540 2.573253 4.784620 6.269206 43 H 11.391910 4.810915 3.530575 4.754607 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591042 2.279952 0.000000 39 H 8.313205 4.706320 2.453946 0.000000 40 H 6.588391 6.321209 4.956457 4.302971 0.000000 41 H 4.192279 4.776095 4.296114 4.955309 2.475528 42 H 2.492070 7.491972 8.824292 10.689304 8.994978 43 H 3.226171 6.971176 8.516651 10.593757 9.603731 41 42 43 41 H 0.000000 42 H 6.655188 0.000000 43 H 7.230229 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257181 0.0643488 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7253227482 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6911790795 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000014 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3186. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1234 248. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3186. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1877 5. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001266 -0.000000302 -0.000000143 2 9 -0.000000225 -0.000001749 -0.000000018 3 9 -0.000001148 0.000001216 0.000000141 4 8 0.000001222 0.000000808 -0.000000068 5 1 0.000001309 0.000000746 -0.000000100 6 7 0.000000055 0.000002158 -0.000000066 7 7 0.000001222 0.000001415 -0.000000039 8 7 0.000000249 0.000001831 -0.000000014 9 7 0.000000040 -0.000000147 -0.000000009 10 7 -0.000001136 -0.000001925 0.000000091 11 6 0.000000707 0.000001533 0.000000075 12 6 -0.000000179 0.000002050 0.000000155 13 6 0.000000275 0.000001773 -0.000000057 14 6 0.000000201 0.000000536 -0.000000040 15 6 -0.000000168 0.000000506 -0.000000041 16 6 0.000000075 -0.000000502 0.000000046 17 6 -0.000000458 -0.000001036 0.000000023 18 6 -0.000001336 -0.000000997 0.000000073 19 6 -0.000001465 -0.000000008 0.000000090 20 6 -0.000001107 0.000000200 0.000000157 21 6 0.000000144 0.000000590 -0.000000041 22 6 0.000000386 0.000000075 0.000000033 23 6 0.000001304 -0.000000719 -0.000000151 24 6 0.000000436 -0.000000543 -0.000000017 25 6 0.000000139 -0.000000832 -0.000000034 26 6 0.000000631 -0.000001211 -0.000000097 27 6 0.000000293 -0.000001352 0.000000015 28 6 -0.000000535 -0.000001432 0.000000041 29 6 -0.000001048 -0.000001108 0.000000152 30 6 -0.000000688 -0.000000872 0.000000015 31 6 -0.000000839 -0.000001755 -0.000000094 32 1 0.000001203 0.000001417 -0.000000090 33 1 -0.000000722 0.000002464 0.000000104 34 1 0.000000646 -0.000000654 -0.000000070 35 1 -0.000001641 -0.000001398 0.000000075 36 1 -0.000000409 0.000000921 0.000000084 37 1 0.000001629 -0.000001070 -0.000000147 38 1 0.000001216 -0.000001299 -0.000000119 39 1 0.000000641 -0.000001771 -0.000000085 40 1 -0.000001612 -0.000001016 0.000000098 41 1 -0.000001016 -0.000000508 0.000000036 42 1 -0.000000317 0.000001912 0.000000047 43 1 0.000000759 0.000002055 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002464 RMS 0.000000904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000065 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 22 114 DE= 1.55D-11 DEPred=-9.47D-12 R=-1.63D+00 Trust test=-1.63D+00 RLast= 5.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00160 0.00198 0.00365 0.00922 0.01097 Eigenvalues --- 0.01269 0.01318 0.01531 0.01611 0.01809 Eigenvalues --- 0.01894 0.01901 0.01989 0.02049 0.02098 Eigenvalues --- 0.02103 0.02152 0.02160 0.02166 0.02193 Eigenvalues --- 0.02205 0.02212 0.02228 0.02283 0.02390 Eigenvalues --- 0.02477 0.02537 0.02560 0.02626 0.02800 Eigenvalues --- 0.02868 0.03368 0.04783 0.05343 0.05543 Eigenvalues --- 0.05767 0.06460 0.06697 0.07127 0.07184 Eigenvalues --- 0.07851 0.08454 0.09130 0.10339 0.12421 Eigenvalues --- 0.13089 0.15363 0.15734 0.15906 0.15967 Eigenvalues --- 0.16001 0.16004 0.16011 0.16034 0.16159 Eigenvalues --- 0.16607 0.17794 0.18731 0.20571 0.21226 Eigenvalues --- 0.22008 0.22513 0.22798 0.23016 0.23852 Eigenvalues --- 0.23913 0.24406 0.24585 0.24941 0.25008 Eigenvalues --- 0.25130 0.25662 0.25961 0.26011 0.28107 Eigenvalues --- 0.29190 0.30175 0.30529 0.31677 0.32483 Eigenvalues --- 0.33254 0.33758 0.34297 0.34907 0.35056 Eigenvalues --- 0.35131 0.35208 0.35301 0.35397 0.35419 Eigenvalues --- 0.35469 0.35516 0.35607 0.35736 0.35851 Eigenvalues --- 0.36002 0.36062 0.36608 0.40599 0.41794 Eigenvalues --- 0.42474 0.42597 0.44469 0.45835 0.46608 Eigenvalues --- 0.46676 0.47939 0.48418 0.48929 0.50252 Eigenvalues --- 0.50645 0.51317 0.52274 0.53058 0.53576 Eigenvalues --- 0.56733 0.56853 0.57392 0.59056 0.62437 Eigenvalues --- 0.64786 0.67235 1.28445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-7.96819824D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60399833D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 -0.00000 0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97854 0.00000 0.00000 0.00001 0.00001 2.97855 R22 2.77334 0.00000 0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99718 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 -0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58414 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86616 A3 1.79420 -0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 -0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 -0.00000 0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 0.00000 0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 0.00000 0.00000 -0.00000 -0.00000 2.00804 A24 2.11435 -0.00000 0.00000 -0.00000 -0.00000 2.11435 A25 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11270 A26 2.02454 0.00000 0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09335 -0.00000 0.00000 -0.00000 -0.00000 2.09335 A31 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08389 A37 2.04220 0.00000 0.00000 0.00001 0.00001 2.04220 A38 2.06090 0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 0.00000 -0.00000 -0.00000 2.16625 A40 2.11885 -0.00000 0.00000 -0.00001 -0.00001 2.11885 A41 2.05895 0.00000 0.00000 -0.00000 -0.00000 2.05894 A42 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11174 A43 2.10810 0.00000 0.00000 0.00001 0.00001 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19299 A45 2.02696 -0.00000 0.00000 -0.00000 -0.00000 2.02696 A46 2.12946 0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 -0.00000 0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84934 0.00000 0.00000 0.00003 0.00003 -0.84931 D6 1.68032 -0.00000 0.00000 0.00002 0.00002 1.68034 D7 2.90251 0.00000 0.00000 0.00002 0.00002 2.90253 D8 -0.00796 0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 -0.00001 -0.00001 3.11800 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 0.00000 0.00001 0.00001 -3.11980 D19 0.01967 -0.00000 0.00000 0.00001 0.00001 0.01968 D20 -0.84166 -0.00000 0.00000 -0.00005 -0.00005 -0.84171 D21 -2.99532 -0.00000 0.00000 -0.00005 -0.00005 -2.99537 D22 1.21492 -0.00000 0.00000 -0.00005 -0.00005 1.21488 D23 2.27161 -0.00000 0.00000 -0.00006 -0.00006 2.27155 D24 0.11796 -0.00000 0.00000 -0.00006 -0.00006 0.11790 D25 -1.95499 -0.00000 0.00000 -0.00006 -0.00006 -1.95504 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 0.00000 -0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 0.00000 -0.00000 -0.00000 1.17677 D31 -1.31005 -0.00000 0.00000 -0.00000 -0.00000 -1.31005 D32 -2.61581 0.00000 0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 -0.00000 0.00000 -0.00000 -0.00000 -2.99542 D34 0.80094 -0.00000 0.00000 -0.00000 -0.00000 0.80094 D35 -0.50482 0.00000 0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89806 -0.00000 0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 0.00000 0.00000 2.89829 D38 1.59253 0.00000 0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 -0.00000 0.00000 -0.00001 -0.00001 -0.03307 D40 -2.58384 -0.00000 0.00000 -0.00001 -0.00001 -2.58385 D41 2.44362 0.00000 0.00000 -0.00001 -0.00001 2.44361 D42 -0.10716 -0.00000 0.00000 -0.00001 -0.00001 -0.10717 D43 0.08074 -0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 0.00000 0.00000 2.67715 D45 -2.39860 -0.00000 0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 0.00000 0.00000 0.19781 D47 -2.87880 0.00000 0.00000 0.00001 0.00001 -2.87879 D48 0.27920 0.00000 0.00000 0.00001 0.00001 0.27921 D49 -0.25760 0.00000 0.00000 0.00001 0.00001 -0.25759 D50 2.90040 0.00000 0.00000 0.00001 0.00001 2.90041 D51 2.30481 0.00000 0.00000 0.00002 0.00002 2.30482 D52 -0.82038 -0.00000 0.00000 0.00001 0.00001 -0.82037 D53 0.02713 -0.00000 0.00000 -0.00003 -0.00003 0.02710 D54 3.06911 0.00000 0.00000 -0.00002 -0.00002 3.06910 D55 -2.54457 -0.00000 0.00000 -0.00003 -0.00003 -2.54459 D56 0.49742 -0.00000 0.00000 -0.00002 -0.00002 0.49740 D57 1.18261 -0.00000 0.00000 -0.00003 -0.00003 1.18258 D58 -2.05859 -0.00000 0.00000 -0.00002 -0.00002 -2.05861 D59 -0.23421 -0.00000 0.00000 -0.00001 -0.00001 -0.23422 D60 -2.57214 0.00000 0.00000 -0.00001 -0.00001 -2.57215 D61 2.28111 -0.00000 0.00000 -0.00001 -0.00001 2.28111 D62 -0.05682 0.00000 0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 0.00000 -0.00000 -0.00000 -0.20669 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 0.00000 -0.00001 -0.00001 -2.84725 D68 0.46482 -0.00000 0.00000 -0.00001 -0.00001 0.46481 D69 0.48524 -0.00000 0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 0.00000 -0.00001 -0.00001 -2.48589 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00001 0.00001 2.70799 D73 2.79024 0.00000 0.00000 0.00002 0.00002 2.79026 D74 -0.24872 0.00000 0.00000 0.00001 0.00001 -0.24871 D75 -0.05478 -0.00000 0.00000 -0.00001 -0.00001 -0.05479 D76 3.07015 -0.00000 0.00000 -0.00001 -0.00001 3.07014 D77 1.28103 0.00000 0.00000 -0.00001 -0.00001 1.28103 D78 -1.87723 0.00000 0.00000 -0.00000 -0.00000 -1.87723 D79 -2.67221 -0.00000 0.00000 -0.00001 -0.00001 -2.67223 D80 0.45271 -0.00000 0.00000 -0.00001 -0.00001 0.45270 D81 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 0.00000 0.00000 -0.00000 -0.00000 3.13898 D83 -3.12191 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95255 0.00000 0.00000 0.00001 0.00001 -2.95254 D86 0.18962 0.00000 0.00000 0.00001 0.00001 0.18962 D87 0.19959 0.00000 0.00000 0.00001 0.00001 0.19960 D88 -2.94143 0.00000 0.00000 0.00001 0.00001 -2.94143 D89 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 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 0.000026 0.000004 NO Predicted change in Energy=-3.714860D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721783 5.243769 7.310616 2 9 0 -1.084159 8.017447 3.886547 3 9 0 3.937999 9.708426 4.055913 4 8 0 3.114095 5.633794 4.849461 5 1 0 3.284153 5.418547 3.910723 6 7 0 5.212998 7.482213 0.928343 7 7 0 4.354802 6.046504 2.436343 8 7 0 4.959647 7.083862 3.063293 9 7 0 2.065427 7.505615 8.473208 10 7 0 -0.534339 9.408715 15.377017 11 6 0 4.530800 6.334493 1.159238 12 6 0 5.460255 7.926999 2.149621 13 6 0 4.959979 7.156844 4.514400 14 6 0 3.561064 6.918542 5.052953 15 6 0 2.448742 8.030811 4.953222 16 6 0 1.090571 7.559637 4.613996 17 6 0 0.150198 8.435701 4.211068 18 6 0 0.392196 9.854512 4.357258 19 6 0 1.681702 10.263492 4.334101 20 6 0 2.691160 9.395243 4.469493 21 6 0 3.116197 7.540175 6.305738 22 6 0 2.334974 6.873593 7.367696 23 6 0 1.062578 5.467383 8.877199 24 6 0 1.343709 6.721203 9.345026 25 6 0 0.941885 7.282062 10.649765 26 6 0 0.408191 6.470599 11.658895 27 6 0 0.024749 7.012433 12.875027 28 6 0 0.177403 8.385439 13.100772 29 6 0 0.716109 9.205947 12.103690 30 6 0 1.093950 8.652880 10.890250 31 6 0 -0.216147 8.951368 14.359656 32 1 0 4.154119 5.693249 0.375767 33 1 0 5.983846 8.833334 2.413903 34 1 0 0.855414 6.507571 4.707199 35 1 0 -0.445374 10.491036 4.637700 36 1 0 3.761025 8.313035 6.711188 37 1 0 0.503633 4.675717 9.354115 38 1 0 0.298341 5.402907 11.505221 39 1 0 -0.386188 6.376949 13.651034 40 1 0 0.834978 10.268814 12.280745 41 1 0 1.511521 9.282075 10.113517 42 1 0 5.357483 8.124352 4.806942 43 1 0 5.603528 6.368710 4.913137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224065 0.000000 3 F 5.952971 5.301902 0.000000 4 O 2.854459 4.922839 4.232158 0.000000 5 H 3.745774 5.083013 4.341849 0.977998 0.000000 6 N 7.611348 6.977939 4.045163 4.816348 4.107767 7 N 5.597831 5.964059 4.025718 2.744599 1.927282 8 N 5.648846 6.170650 2.986201 2.949434 2.509720 9 N 2.566254 5.587426 5.279337 4.211290 5.163082 10 N 9.354340 11.587443 12.176166 11.763951 12.727066 11 C 6.849796 6.465161 4.486152 4.014446 3.156541 12 C 6.914606 6.771592 3.020711 4.248811 3.758888 13 C 4.686640 6.137299 2.786614 2.416451 2.488874 14 C 3.359295 4.913878 2.986573 1.375416 1.905611 15 C 3.722013 3.690443 2.416080 2.489810 2.934048 16 C 3.610184 2.338424 3.610622 2.803384 3.144942 17 C 4.718634 1.343088 3.998918 4.128306 4.360631 18 C 5.634632 2.403331 3.561583 5.046331 5.314188 19 C 5.835997 3.590962 2.340163 4.873546 5.120604 20 C 5.123125 4.060934 1.350459 3.804175 4.059307 21 C 2.868389 4.870654 3.230848 2.398966 3.204000 22 C 1.742294 5.011713 4.644768 2.913012 3.868949 23 C 1.714274 6.001493 7.035573 4.523172 5.440925 24 C 2.542553 6.113084 6.605191 4.952457 5.915563 25 C 3.989084 7.098363 7.638247 6.409275 7.373845 26 C 4.705121 8.064071 8.986011 7.374995 8.331394 27 C 6.080359 9.112218 10.017917 8.709444 9.670726 28 C 6.766174 9.307465 9.884425 9.180406 10.144523 29 C 6.299507 8.495583 8.683304 8.434124 9.384240 30 C 4.982970 7.362051 7.477363 7.048901 7.998231 31 C 8.197001 10.550435 11.135402 10.608517 11.572084 32 H 7.362773 6.720642 5.450856 4.593378 3.650783 33 H 7.418084 7.265745 2.765407 4.940089 4.603215 34 H 3.020856 2.591359 4.491322 2.425977 2.778330 35 H 6.274939 2.662877 4.490536 6.025567 6.337824 36 H 3.733392 5.616207 3.004816 3.326091 4.055622 37 H 2.445906 6.601708 8.074278 5.293801 6.157402 38 H 4.432406 8.172596 9.342205 7.230555 8.160375 39 H 6.777059 9.925906 11.039188 9.501155 10.452923 40 H 7.123179 8.900242 8.808555 9.049960 9.979019 41 H 4.920201 6.863818 6.539429 6.602158 7.519557 42 H 5.271097 6.507942 2.255719 3.352236 3.524669 43 H 4.699079 6.964006 3.829166 2.596428 2.699471 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175129 6.619213 6.149925 0.000000 10 N 15.668678 14.236193 13.682713 7.618606 0.000000 11 C 1.354979 1.320950 2.090666 7.806647 15.402977 12 C 1.323061 2.200114 1.340256 7.189588 14.597762 13 C 3.609666 2.432574 1.452941 4.916527 12.379616 14 C 4.478729 2.870038 2.437645 3.778853 11.382424 15 C 4.913422 3.728970 3.282254 3.579534 10.929451 16 C 5.530319 4.205585 4.195330 3.980802 11.040926 17 C 6.108794 5.151369 5.125979 4.764347 11.229148 18 C 6.373805 5.821777 5.496586 5.025740 11.067623 19 C 5.639570 5.341342 4.740245 4.988521 11.295462 20 C 4.749641 4.256225 3.530710 4.471238 11.374450 21 C 5.772028 4.328674 3.757657 2.408991 9.955197 22 C 7.079456 5.392775 5.045891 1.301639 8.877444 23 C 9.190747 7.256634 7.183429 2.307228 7.767360 24 C 9.294680 7.566492 7.257183 1.377042 6.865472 25 C 10.620193 8.979694 8.586982 2.459618 5.389694 26 C 11.800604 10.040471 9.745574 3.737149 4.831700 27 C 13.033107 11.342332 10.983098 4.876844 3.509231 28 C 13.203827 11.689796 11.194416 5.074749 2.595180 29 C 12.168880 10.801840 10.209782 4.229915 3.509901 30 C 10.843275 9.428409 8.869425 2.846415 4.832565 31 C 14.561394 13.095694 12.565200 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556626 16.150041 33 H 2.150959 3.228113 2.128696 7.337032 14.521024 34 H 5.849633 4.197032 4.458617 4.079589 11.144194 35 H 7.404695 6.902284 6.580414 5.470647 10.794084 36 H 6.019949 4.874837 4.031712 2.575208 9.733820 37 H 10.052271 8.035305 8.076488 3.350152 7.730072 38 H 11.846844 9.955583 9.788746 4.091097 5.632997 39 H 13.944151 12.180126 11.881833 5.839023 3.491787 40 H 12.482357 11.275164 10.588590 4.862778 3.493093 41 H 10.065180 8.802964 8.150300 2.480572 5.648541 42 H 3.934050 3.307955 2.069108 4.966083 12.169209 43 H 4.155837 2.792426 2.085173 5.146340 12.506311 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481029 2.536847 0.000000 14 C 4.054937 3.612928 1.517824 0.000000 15 C 4.648308 4.115844 2.694938 1.576182 0.000000 16 C 5.027076 5.030133 3.891590 2.589791 1.477060 17 C 5.737457 5.718833 4.986129 3.826820 2.449089 18 C 6.304435 5.854417 5.307235 4.375573 2.812551 19 C 5.799495 4.950617 4.520051 3.903516 2.440599 20 C 4.869317 3.899414 3.187472 2.689090 1.467799 21 C 5.471858 4.787228 2.599109 1.467585 1.586039 22 C 6.607362 6.172954 3.887439 2.619800 2.679884 23 C 8.505725 8.405331 6.089173 4.793031 4.887761 24 C 8.792850 8.376977 6.049970 4.835028 4.714246 25 C 10.190598 9.648008 7.335084 6.190036 5.939852 26 C 11.280834 10.866036 8.499030 7.333466 7.180818 27 C 12.570752 12.058835 9.709657 8.584823 8.346725 28 C 12.874730 12.167432 9.904962 8.852590 8.465655 29 C 11.940608 11.100726 8.933452 7.939703 7.450647 30 C 10.577308 9.797455 7.604983 6.570283 6.121335 31 C 14.269988 13.503919 11.266839 10.247655 9.819881 32 H 1.080236 3.137227 4.463160 4.871255 5.415312 33 H 3.151148 1.079554 2.875937 4.062129 4.425963 34 H 5.111403 5.455322 4.160069 2.758438 2.217990 35 H 7.357910 6.902266 6.352155 5.383929 3.811583 36 H 5.944016 4.883063 2.756836 2.175854 2.211828 37 H 9.280388 9.329720 7.031205 5.733946 5.865830 38 H 11.216993 10.979238 8.583632 7.387440 7.379620 39 H 13.424736 12.994847 10.614510 9.476345 9.296452 40 H 12.362277 11.380552 9.328242 8.420026 7.829782 41 H 9.898656 8.991795 6.910758 5.949473 5.391910 42 H 4.146413 2.666621 1.086123 2.177527 2.913919 43 H 3.904315 3.175817 1.092841 2.119793 3.566070 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412487 1.446707 0.000000 19 C 2.781835 2.387774 1.353007 0.000000 20 C 2.439716 2.728369 2.347075 1.338355 0.000000 21 C 2.639229 3.739888 4.070984 3.655350 2.644565 22 C 3.098718 4.144602 4.660794 4.595745 3.858130 23 C 4.749022 5.605010 6.334523 6.635188 6.124397 24 C 4.811413 5.542698 5.966643 6.145846 5.721620 25 C 6.043977 6.588966 6.820212 7.023095 6.761749 26 C 7.161162 7.707030 8.047672 8.346285 8.090302 27 C 8.347457 8.780981 8.986925 9.287750 9.134579 28 C 8.575616 8.889888 8.868672 9.090903 9.046417 29 C 7.677634 7.950284 7.780280 7.900461 7.887814 30 C 6.370758 6.749023 6.679548 6.776623 6.657951 31 C 9.930877 10.168282 10.061497 10.287626 10.318178 32 H 5.552595 6.185625 6.878986 6.532103 5.709956 33 H 5.514241 6.117138 6.007161 4.923510 3.922113 34 H 1.082048 2.112146 3.396916 3.863792 3.430031 35 H 3.309500 2.182000 1.088730 2.160648 3.326696 36 H 3.478095 4.393601 4.389322 3.711928 2.709425 37 H 5.579446 6.380700 7.197285 7.603395 7.135736 38 H 7.264165 7.900915 8.421340 8.772909 8.435983 39 H 9.232964 9.676732 9.953572 10.304690 10.143021 40 H 8.135356 8.303549 7.946657 7.991629 8.076150 41 H 5.778298 6.116246 5.891951 5.864622 5.767093 42 H 4.308442 5.250508 5.277286 4.279119 2.972930 43 H 4.677025 5.874024 6.294267 5.557456 4.223577 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423843 0.000000 24 C 3.612437 2.217129 1.367465 0.000000 25 C 4.864650 3.588805 2.539610 1.475930 0.000000 26 C 6.093732 4.721152 3.028613 2.508383 1.400587 27 C 7.279500 5.973869 4.409864 3.779600 2.421906 28 C 7.451407 6.309433 5.209334 4.270314 2.794514 29 C 6.492416 5.521796 4.950469 3.765377 2.422025 30 C 5.132772 4.136954 3.768389 2.486257 1.400035 31 C 8.829585 7.727410 6.620470 5.705550 4.229765 32 H 6.297061 7.320490 9.048922 9.455300 10.881075 33 H 5.004204 6.457161 8.793333 8.604211 9.780452 34 H 2.955121 3.066156 4.302768 4.668352 5.993447 35 H 4.916779 5.316869 6.744209 6.290578 6.954633 36 H 1.085129 2.129934 4.480062 3.913368 4.952054 37 H 4.931857 3.482862 1.080094 2.211295 2.943435 38 H 6.288311 4.840445 2.737648 2.738091 2.162679 39 H 8.220290 6.865254 5.071068 4.653253 3.404501 40 H 6.953426 6.157561 5.889793 4.632795 3.404733 41 H 4.484237 3.744114 4.035085 2.678956 2.147580 42 H 2.758807 4.154206 6.486346 6.218795 7.371943 43 H 3.081961 4.118642 6.094785 6.157268 7.448089 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425787 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914076 13.229642 13.601026 12.716254 11.343651 33 H 11.051711 12.176274 12.170644 11.035392 9.787345 34 H 6.966165 8.225467 8.627755 7.874561 6.548998 35 H 8.135703 8.954063 8.743282 7.664300 6.696471 36 H 6.254268 7.324222 7.326280 6.256827 4.969240 37 H 2.922794 4.252811 5.282604 5.303612 4.304186 38 H 1.084274 2.131149 3.384658 3.872443 3.401986 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872373 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871395 3.392274 2.144589 1.083313 42 H 8.612761 9.734907 9.782076 8.715201 7.447396 43 H 8.515113 9.743143 10.027332 9.145536 7.828129 31 32 33 34 35 31 C 0.000000 32 H 15.008788 0.000000 33 H 13.459379 4.166778 0.000000 34 H 10.014505 5.505077 6.080230 0.000000 35 H 9.845789 7.895452 7.002008 4.191046 0.000000 36 H 8.644330 6.866976 4.866036 3.964624 5.170768 37 H 6.622290 9.745365 9.771646 5.007322 7.547391 38 H 4.583020 11.782023 11.258103 6.909683 8.579337 39 H 2.675573 14.046869 13.148547 9.030550 9.908048 40 H 2.676266 13.178808 11.221677 8.456120 7.752730 41 H 4.596075 10.709191 8.915555 6.112007 5.939326 42 H 11.090702 5.195542 2.573252 4.784616 6.269209 43 H 11.391903 4.810900 3.530607 4.754606 7.325206 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591038 2.279958 0.000000 39 H 8.313199 4.706324 2.453946 0.000000 40 H 6.588383 6.321209 4.956457 4.302970 0.000000 41 H 4.192273 4.776094 4.296114 4.955309 2.475528 42 H 2.492074 7.491977 8.824292 10.689300 8.994971 43 H 3.226174 6.971186 8.516652 10.593753 9.603724 41 42 43 41 H 0.000000 42 H 6.655185 0.000000 43 H 7.230226 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257172 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7249209710 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6907773121 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000031 0.000024 -0.000015 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2655. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2846 1356. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2655. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2248 2157. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001542 -0.000000204 -0.000000002 2 9 -0.000000151 -0.000001654 -0.000000007 3 9 -0.000001066 0.000001121 -0.000000060 4 8 0.000001200 0.000000775 -0.000000240 5 1 0.000001289 0.000000807 0.000000075 6 7 0.000000356 0.000001880 0.000000238 7 7 0.000000574 0.000001421 -0.000000054 8 7 0.000000321 0.000001699 -0.000000005 9 7 0.000000141 -0.000000017 -0.000000084 10 7 -0.000001210 -0.000001895 0.000000107 11 6 0.000000856 0.000001751 -0.000000144 12 6 -0.000000126 0.000002388 -0.000000310 13 6 0.000000485 0.000001846 0.000000188 14 6 0.000000149 0.000000329 0.000000166 15 6 0.000000055 0.000000463 0.000000362 16 6 -0.000000018 -0.000000584 -0.000000124 17 6 -0.000000541 -0.000001325 -0.000000028 18 6 -0.000001138 -0.000000394 0.000000059 19 6 -0.000001722 -0.000000568 0.000000221 20 6 -0.000001133 0.000000466 0.000000001 21 6 0.000000114 0.000000890 -0.000000443 22 6 0.000000265 0.000000107 -0.000000052 23 6 0.000000999 -0.000000833 0.000000013 24 6 0.000000457 -0.000000782 -0.000000071 25 6 0.000000134 -0.000001006 -0.000000030 26 6 0.000000535 -0.000001356 0.000000069 27 6 0.000000226 -0.000001782 -0.000000122 28 6 -0.000000570 -0.000001295 0.000000095 29 6 -0.000000880 -0.000000975 -0.000000125 30 6 -0.000000644 -0.000000487 0.000000133 31 6 -0.000000741 -0.000001790 -0.000000097 32 1 0.000001114 0.000001455 0.000000032 33 1 -0.000000656 0.000002297 0.000000132 34 1 0.000000667 -0.000000642 -0.000000044 35 1 -0.000001689 -0.000001499 0.000000133 36 1 -0.000000404 0.000000805 0.000000153 37 1 0.000001656 -0.000001000 -0.000000142 38 1 0.000001204 -0.000001215 -0.000000119 39 1 0.000000620 -0.000001776 -0.000000115 40 1 -0.000001595 -0.000001009 0.000000089 41 1 -0.000001026 -0.000000536 0.000000139 42 1 -0.000000256 0.000001954 0.000000066 43 1 0.000000604 0.000002169 -0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002388 RMS 0.000000910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000094 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 22 115 DE= 7.28D-11 DEPred=-3.71D-11 R=-1.96D+00 Trust test=-1.96D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00159 0.00223 0.00299 0.01008 0.01097 Eigenvalues --- 0.01269 0.01409 0.01533 0.01609 0.01810 Eigenvalues --- 0.01897 0.01908 0.02001 0.02049 0.02098 Eigenvalues --- 0.02106 0.02152 0.02160 0.02183 0.02193 Eigenvalues --- 0.02205 0.02212 0.02228 0.02288 0.02394 Eigenvalues --- 0.02478 0.02537 0.02584 0.02627 0.02817 Eigenvalues --- 0.02940 0.03371 0.04932 0.05351 0.05502 Eigenvalues --- 0.05770 0.06465 0.06669 0.07126 0.07178 Eigenvalues --- 0.07909 0.08419 0.09147 0.10349 0.12382 Eigenvalues --- 0.13244 0.15490 0.15625 0.15891 0.15971 Eigenvalues --- 0.16002 0.16007 0.16012 0.16026 0.16158 Eigenvalues --- 0.16575 0.17867 0.18796 0.20573 0.21308 Eigenvalues --- 0.21983 0.22273 0.22798 0.23006 0.23846 Eigenvalues --- 0.23909 0.24416 0.24683 0.24943 0.25007 Eigenvalues --- 0.25118 0.25630 0.25994 0.26074 0.28229 Eigenvalues --- 0.29402 0.30210 0.30620 0.31482 0.32456 Eigenvalues --- 0.33257 0.33634 0.34349 0.34925 0.35015 Eigenvalues --- 0.35132 0.35210 0.35302 0.35387 0.35408 Eigenvalues --- 0.35426 0.35517 0.35603 0.35738 0.35852 Eigenvalues --- 0.35993 0.36070 0.36477 0.40660 0.41662 Eigenvalues --- 0.42442 0.42558 0.44249 0.45837 0.46666 Eigenvalues --- 0.46711 0.47957 0.48755 0.48967 0.50335 Eigenvalues --- 0.50653 0.51384 0.52329 0.53007 0.53543 Eigenvalues --- 0.56752 0.56909 0.57430 0.59010 0.62434 Eigenvalues --- 0.64767 0.67029 1.28338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.27685099D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50055 0.49945 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 -0.00000 0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 -0.00000 0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 -0.00000 0.00000 0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 0.00000 -0.00000 0.00000 -0.00000 2.97855 R22 2.77333 -0.00000 0.00000 0.00000 0.00000 2.77333 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 -0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99718 R26 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86616 -0.00000 -0.00000 0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 -0.00000 0.00000 1.79365 A5 1.91029 0.00000 -0.00000 0.00000 -0.00000 1.91029 A6 2.09532 0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 0.00000 -0.00000 0.00000 -0.00000 2.00039 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 -0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 -0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 -0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 -0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 0.00000 0.00000 -0.00000 -0.00000 2.11435 A25 2.11270 0.00000 -0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 -0.00000 0.00000 2.02454 A27 2.16552 0.00000 -0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A31 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A32 2.08312 -0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08389 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16625 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00001 2.11885 A41 2.05894 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11174 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 -0.00000 -0.00000 2.10810 A44 2.19299 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 -0.00000 -0.00000 -0.00000 -0.00000 2.12946 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 0.00000 0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A61 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 0.00000 -0.00000 0.00000 0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 0.00000 0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 -0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84931 -0.00000 -0.00001 0.00000 -0.00001 -0.84932 D6 1.68034 0.00000 -0.00001 0.00000 -0.00001 1.68034 D7 2.90253 0.00000 -0.00001 0.00000 -0.00001 2.90252 D8 -0.00796 -0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 -0.00000 0.00000 0.00000 -0.00074 D13 3.11800 0.00000 0.00000 0.00000 0.00001 3.11801 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11980 -0.00000 -0.00001 -0.00000 -0.00001 -3.11980 D19 0.01968 0.00000 -0.00000 0.00000 -0.00000 0.01967 D20 -0.84171 0.00000 0.00002 0.00000 0.00002 -0.84169 D21 -2.99537 0.00000 0.00002 0.00000 0.00002 -2.99534 D22 1.21488 0.00000 0.00002 0.00000 0.00002 1.21490 D23 2.27155 0.00000 0.00003 0.00000 0.00003 2.27158 D24 0.11790 0.00000 0.00003 0.00000 0.00003 0.11793 D25 -1.95504 0.00000 0.00003 0.00000 0.00003 -1.95501 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17677 0.00000 0.00000 -0.00000 0.00000 1.17677 D31 -1.31005 0.00000 0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61582 0.00000 0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 0.00000 0.00000 -0.00000 0.00000 -2.99542 D34 0.80094 0.00000 0.00000 -0.00000 -0.00000 0.80093 D35 -0.50483 0.00000 0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89807 0.00000 0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 0.00000 -0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 0.00000 0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 0.00000 0.00000 0.00000 0.00000 -0.03307 D40 -2.58385 0.00000 0.00000 0.00000 0.00001 -2.58384 D41 2.44361 0.00000 0.00000 0.00000 0.00001 2.44362 D42 -0.10717 0.00000 0.00001 0.00000 0.00001 -0.10716 D43 0.08074 0.00000 -0.00000 -0.00000 -0.00000 0.08074 D44 2.67715 -0.00000 -0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 0.00000 -0.00000 -0.00000 -2.39860 D46 0.19781 0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87879 -0.00000 -0.00001 -0.00000 -0.00001 -2.87879 D48 0.27921 -0.00000 -0.00000 -0.00000 -0.00001 0.27920 D49 -0.25759 -0.00000 -0.00001 -0.00000 -0.00001 -0.25760 D50 2.90041 -0.00000 -0.00001 -0.00000 -0.00001 2.90040 D51 2.30482 0.00000 -0.00001 -0.00000 -0.00001 2.30481 D52 -0.82037 0.00000 -0.00001 -0.00000 -0.00001 -0.82038 D53 0.02710 -0.00000 0.00001 0.00000 0.00002 0.02712 D54 3.06910 -0.00000 0.00001 0.00000 0.00001 3.06911 D55 -2.54459 0.00000 0.00001 0.00001 0.00002 -2.54457 D56 0.49740 0.00000 0.00001 0.00000 0.00001 0.49742 D57 1.18258 0.00000 0.00002 0.00001 0.00002 1.18260 D58 -2.05861 0.00000 0.00001 0.00000 0.00001 -2.05860 D59 -0.23422 0.00000 0.00001 0.00000 0.00001 -0.23421 D60 -2.57215 -0.00000 0.00000 -0.00000 0.00000 -2.57215 D61 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 0.00000 -0.00000 0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D64 -0.20669 -0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 -0.00000 0.00000 -0.00000 2.91833 D67 -2.84725 0.00000 0.00000 0.00000 0.00000 -2.84725 D68 0.46481 0.00000 0.00000 0.00000 0.00001 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48589 0.00000 0.00000 0.00000 0.00001 -2.48588 D71 -0.25182 -0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70799 -0.00000 -0.00000 -0.00000 -0.00001 2.70798 D73 2.79026 -0.00000 -0.00001 -0.00000 -0.00001 2.79025 D74 -0.24871 -0.00000 -0.00000 -0.00000 -0.00001 -0.24871 D75 -0.05479 0.00000 0.00001 0.00001 0.00001 -0.05478 D76 3.07014 0.00000 0.00000 0.00000 0.00001 3.07015 D77 1.28103 -0.00000 0.00000 0.00001 0.00001 1.28104 D78 -1.87723 -0.00000 0.00000 0.00000 0.00001 -1.87723 D79 -2.67223 0.00000 0.00001 0.00001 0.00001 -2.67221 D80 0.45270 0.00000 0.00001 0.00001 0.00001 0.45271 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12191 0.00000 -0.00000 0.00000 0.00000 -3.12191 D84 0.00956 -0.00000 -0.00000 0.00000 0.00000 0.00956 D85 -2.95254 -0.00000 -0.00000 0.00001 0.00001 -2.95253 D86 0.18962 -0.00000 -0.00000 0.00001 0.00001 0.18963 D87 0.19960 -0.00000 -0.00000 0.00001 0.00001 0.19960 D88 -2.94143 -0.00000 -0.00000 0.00001 0.00001 -2.94142 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 0.00000 0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 -0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 -0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 0.00000 -0.00000 0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 0.00000 -0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 -0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 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 0.000018 0.000004 NO Predicted change in Energy=-3.374543D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721801 5.243765 7.310622 2 9 0 -1.084168 8.017459 3.886584 3 9 0 3.937993 9.708415 4.055876 4 8 0 3.114093 5.633793 4.849459 5 1 0 3.284141 5.418550 3.910718 6 7 0 5.213019 7.482202 0.928338 7 7 0 4.354776 6.046517 2.436335 8 7 0 4.959646 7.083860 3.063287 9 7 0 2.065429 7.505617 8.473206 10 7 0 -0.534364 9.408718 15.377005 11 6 0 4.530789 6.334501 1.159231 12 6 0 5.460282 7.926983 2.149617 13 6 0 4.959978 7.156842 4.514394 14 6 0 3.561064 6.918540 5.052949 15 6 0 2.448745 8.030811 4.953224 16 6 0 1.090569 7.559640 4.614007 17 6 0 0.150193 8.435708 4.211093 18 6 0 0.392196 9.854519 4.357287 19 6 0 1.681704 10.263490 4.334113 20 6 0 2.691163 9.395240 4.469487 21 6 0 3.116203 7.540176 6.305736 22 6 0 2.334980 6.873594 7.367696 23 6 0 1.062593 5.467379 8.877203 24 6 0 1.343716 6.721203 9.345026 25 6 0 0.941886 7.282063 10.649762 26 6 0 0.408202 6.470597 11.658896 27 6 0 0.024754 7.012432 12.875026 28 6 0 0.177392 8.385440 13.100765 29 6 0 0.716088 9.205951 12.103679 30 6 0 1.093935 8.652884 10.890242 31 6 0 -0.216166 8.951370 14.359646 32 1 0 4.154095 5.693266 0.375759 33 1 0 5.983896 8.833304 2.413901 34 1 0 0.855412 6.507575 4.707209 35 1 0 -0.445367 10.491043 4.637747 36 1 0 3.761035 8.313031 6.711186 37 1 0 0.503652 4.675712 9.354120 38 1 0 0.298365 5.402903 11.505226 39 1 0 -0.386176 6.376945 13.651036 40 1 0 0.834945 10.268820 12.280731 41 1 0 1.511499 9.282081 10.113506 42 1 0 5.357484 8.124350 4.806936 43 1 0 5.603527 6.368708 4.913132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224068 0.000000 3 F 5.952981 5.301896 0.000000 4 O 2.854456 4.922844 4.232155 0.000000 5 H 3.745771 5.083015 4.341836 0.977998 0.000000 6 N 7.611356 6.977986 4.045146 4.816357 4.107775 7 N 5.597825 5.964055 4.025682 2.744595 1.927280 8 N 5.648844 6.170666 2.986185 2.949436 2.509724 9 N 2.566253 5.587401 5.279358 4.211290 5.163081 10 N 9.354339 11.587392 12.176197 11.763950 12.727064 11 C 6.849798 6.465180 4.486118 4.014449 3.156545 12 C 6.914612 6.771637 3.020710 4.248820 3.758896 13 C 4.686634 6.137305 2.786614 2.416452 2.488878 14 C 3.359292 4.913880 2.986576 1.375416 1.905610 15 C 3.722015 3.690444 2.416081 2.489809 2.934043 16 C 3.610189 2.338424 3.610619 2.803386 3.144939 17 C 4.718636 1.343088 3.998913 4.128310 4.360630 18 C 5.634633 2.403332 3.561582 5.046334 5.314187 19 C 5.835996 3.590959 2.340163 4.873543 5.120597 20 C 5.123130 4.060934 1.350458 3.804174 4.059299 21 C 2.868389 4.870649 3.230863 2.398968 3.203999 22 C 1.742294 5.011701 4.644784 2.913013 3.868947 23 C 1.714274 6.001481 7.035589 4.523170 5.440922 24 C 2.542552 6.113059 6.605212 4.952456 5.915560 25 C 3.989084 7.098330 7.638271 6.409275 7.373843 26 C 4.705119 8.064043 8.986034 7.374993 8.331391 27 C 6.080357 9.112183 10.017943 8.709442 9.670723 28 C 6.766172 9.307421 9.884453 9.180405 10.144520 29 C 6.299506 8.495534 8.683334 8.434125 9.384238 30 C 4.982970 7.362006 7.477391 7.048902 7.998229 31 C 8.196999 10.550387 11.135432 10.608516 11.572081 32 H 7.362773 6.720653 5.450815 4.593379 3.650784 33 H 7.418094 7.265806 2.765433 4.940100 4.603225 34 H 3.020862 2.591360 4.491316 2.425978 2.778327 35 H 6.274935 2.662880 4.490537 6.025567 6.337822 36 H 3.733389 5.616203 3.004844 3.326092 4.055622 37 H 2.445907 6.601697 8.074293 5.293798 6.157399 38 H 4.432404 8.172577 9.342225 7.230552 8.160371 39 H 6.777058 9.925875 11.039213 9.501153 10.452920 40 H 7.123179 8.900186 8.808587 9.049961 9.979017 41 H 4.920202 6.863769 6.539459 6.602160 7.519555 42 H 5.271091 6.507946 2.255728 3.352236 3.524671 43 H 4.699069 6.964011 3.829169 2.596428 2.699479 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175139 6.619207 6.149927 0.000000 10 N 15.668690 14.236187 13.682718 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402977 12 C 1.323061 2.200114 1.340256 7.189600 14.597778 13 C 3.609666 2.432575 1.452942 4.916528 12.379622 14 C 4.478737 2.870031 2.437647 3.778854 11.382427 15 C 4.913439 3.728955 3.282255 3.579530 10.929446 16 C 5.530348 4.205573 4.195338 3.980789 11.040906 17 C 6.108835 5.151361 5.125992 4.764326 11.229112 18 C 6.373846 5.821767 5.496598 5.025717 11.067585 19 C 5.639597 5.341324 4.740248 4.988507 11.295444 20 C 4.749654 4.256203 3.530708 4.471240 11.374452 21 C 5.772037 4.328666 3.757657 2.408992 9.955200 22 C 7.079466 5.392769 5.045891 1.301639 8.877445 23 C 9.190756 7.256628 7.183429 2.307229 7.767358 24 C 9.294690 7.566485 7.257184 1.377042 6.865471 25 C 10.620203 8.979687 8.586984 2.459619 5.389694 26 C 11.800613 10.040464 9.745575 3.737149 4.831699 27 C 13.033116 11.342326 10.983100 4.876844 3.509230 28 C 13.203839 11.689789 11.194420 5.074749 2.595180 29 C 12.168893 10.801834 10.209787 4.229917 3.509901 30 C 10.843288 9.428403 8.869430 2.846417 4.832565 31 C 14.561406 13.095688 12.565204 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556623 16.150034 33 H 2.150959 3.228113 2.128696 7.337051 14.521050 34 H 5.849659 4.197022 4.458624 4.079579 11.144176 35 H 7.404740 6.902275 6.580425 5.470613 10.794026 36 H 6.019956 4.874830 4.031712 2.575211 9.733828 37 H 10.052280 8.035299 8.076487 3.350153 7.730069 38 H 11.846851 9.955577 9.788744 4.091096 5.632997 39 H 13.944160 12.180120 11.881833 5.839022 3.491786 40 H 12.482371 11.275158 10.588598 4.862780 3.493093 41 H 10.065194 8.802957 8.150306 2.480574 5.648540 42 H 3.934049 3.307954 2.069108 4.966084 12.169216 43 H 4.155832 2.792438 2.085174 5.146341 12.506319 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536847 0.000000 14 C 4.054937 3.612939 1.517824 0.000000 15 C 4.648307 4.115865 2.694936 1.576180 0.000000 16 C 5.027083 5.030164 3.891593 2.589792 1.477062 17 C 5.737470 5.718875 4.986133 3.826821 2.449090 18 C 6.304446 5.854459 5.307238 4.375573 2.812551 19 C 5.799493 4.950651 4.520049 3.903512 2.440596 20 C 4.869307 3.899435 3.187470 2.689089 1.467800 21 C 5.471858 4.787239 2.599107 1.467585 1.586037 22 C 6.607362 6.172964 3.887438 2.619800 2.679882 23 C 8.505726 8.405339 6.089170 4.793030 4.887761 24 C 8.792850 8.376988 6.049970 4.835028 4.714243 25 C 10.190598 9.648020 7.335086 6.190037 5.939849 26 C 11.280834 10.866046 8.499029 7.333465 7.180816 27 C 12.570752 12.058846 9.709657 8.584823 8.346723 28 C 12.874730 12.167447 9.904966 8.852591 8.465651 29 C 11.940608 11.100743 8.933459 7.939706 7.450642 30 C 10.577308 9.797472 7.604990 6.570286 6.121330 31 C 14.269988 13.503934 11.266844 10.247657 9.819876 32 H 1.080236 3.137226 4.463161 4.871252 5.415304 33 H 3.151148 1.079553 2.875936 4.062144 4.425997 34 H 5.111409 5.455348 4.160071 2.758438 2.217991 35 H 7.357924 6.902310 6.352155 5.383926 3.811582 36 H 5.944015 4.883071 2.756834 2.175855 2.211829 37 H 9.280390 9.329728 7.031202 5.733945 5.865831 38 H 11.216992 10.979244 8.583628 7.387438 7.379619 39 H 13.424736 12.994857 10.614509 9.476345 9.296450 40 H 12.362277 11.380572 9.328252 8.420031 7.829776 41 H 9.898656 8.991814 6.910767 5.949477 5.391904 42 H 4.146413 2.666621 1.086123 2.177527 2.913916 43 H 3.904319 3.175808 1.092841 2.119792 3.566068 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781831 2.387771 1.353005 0.000000 20 C 2.439716 2.728369 2.347077 1.338354 0.000000 21 C 2.639227 3.739883 4.070976 3.655342 2.644567 22 C 3.098713 4.144591 4.660781 4.595736 3.858132 23 C 4.749018 5.605000 6.334513 6.635182 6.124401 24 C 4.811403 5.542679 5.966623 6.145835 5.721623 25 C 6.043963 6.588940 6.820185 7.023081 6.761752 26 C 7.161151 7.707009 8.047650 8.346274 8.090306 27 C 8.347444 8.780955 8.986898 9.287737 9.134583 28 C 8.575599 8.889855 8.868638 9.090886 9.046420 29 C 7.677614 7.950247 7.780240 7.900441 7.887816 30 C 6.370739 6.748988 6.679511 6.776604 6.657953 31 C 9.930858 10.168247 10.061460 10.287609 10.318180 32 H 5.552594 6.185629 6.878988 6.532093 5.709938 33 H 5.514285 6.117196 6.007224 4.923567 3.922155 34 H 1.082048 2.112146 3.396917 3.863788 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478095 4.393597 4.389317 3.711925 2.709432 37 H 5.579443 6.380692 7.197278 7.603391 7.135741 38 H 7.264159 7.900901 8.421325 8.772902 8.435987 39 H 9.232953 9.676709 9.953549 10.304679 10.143025 40 H 8.135333 8.303507 7.946611 7.991606 8.076151 41 H 5.778276 6.116206 5.891908 5.864599 5.767094 42 H 4.308443 5.250510 5.277286 4.279117 2.972928 43 H 4.677027 5.874027 6.294268 5.557453 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093733 4.721152 3.028612 2.508382 1.400587 27 C 7.279501 5.973868 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209332 4.270313 2.794514 29 C 6.492419 5.521797 4.950468 3.765377 2.422025 30 C 5.132775 4.136955 3.768388 2.486258 1.400036 31 C 8.829587 7.727410 6.620468 5.705549 4.229765 32 H 6.297057 7.320487 9.048920 9.455297 10.881071 33 H 5.004221 6.457177 8.793347 8.604228 9.780472 34 H 2.955120 3.066152 4.302764 4.668343 5.993434 35 H 4.916766 5.316850 6.744192 6.290547 6.954592 36 H 1.085129 2.129934 4.480062 3.913370 4.952058 37 H 4.931858 3.482863 1.080094 2.211295 2.943434 38 H 6.288310 4.840444 2.737647 2.738090 2.162679 39 H 8.220291 6.865254 5.071067 4.653252 3.404501 40 H 6.953430 6.157563 5.889792 4.632796 3.404733 41 H 4.484241 3.744116 4.035085 2.678957 2.147580 42 H 2.758804 4.154204 6.486343 6.218795 7.371945 43 H 3.081958 4.118639 6.094779 6.157266 7.448090 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914073 13.229638 13.601020 12.716248 11.343645 33 H 11.051727 12.176292 12.170667 11.035419 9.787371 34 H 6.966155 8.225455 8.627739 7.874542 6.548981 35 H 8.135668 8.954022 8.743229 7.664240 6.696415 36 H 6.254269 7.324225 7.326286 6.256836 4.969249 37 H 2.922792 4.252808 5.282602 5.303610 4.304184 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612760 9.734908 9.782082 8.715209 7.447403 43 H 8.515110 9.743143 10.027337 9.145544 7.828137 31 32 33 34 35 31 C 0.000000 32 H 15.008782 0.000000 33 H 13.459404 4.166778 0.000000 34 H 10.014488 5.505077 6.080266 0.000000 35 H 9.845733 7.895458 7.002072 4.191046 0.000000 36 H 8.644336 6.866972 4.866051 3.964625 5.170755 37 H 6.622287 9.745364 9.771658 5.007319 7.547376 38 H 4.583020 11.782021 11.258114 6.909678 8.579311 39 H 2.675573 14.046866 13.148563 9.030539 9.908010 40 H 2.676266 13.178801 11.221708 8.456099 7.752662 41 H 4.596074 10.709185 8.915586 6.111987 5.939263 42 H 11.090708 5.195541 2.573252 4.784617 6.269205 43 H 11.391909 4.810907 3.530591 4.754607 7.325203 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591036 2.279958 0.000000 39 H 8.313200 4.706322 2.453946 0.000000 40 H 6.588394 6.321207 4.956457 4.302970 0.000000 41 H 4.192285 4.776092 4.296114 4.955309 2.475528 42 H 2.492071 7.491974 8.824288 10.689300 8.994983 43 H 3.226169 6.971179 8.516644 10.593751 9.603737 41 42 43 41 H 0.000000 42 H 6.655196 0.000000 43 H 7.230237 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257178 0.0643489 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7251613127 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6910176485 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000010 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1689 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2500 1723. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001312 -0.000000265 -0.000000165 2 9 -0.000000248 -0.000001766 -0.000000054 3 9 -0.000001201 0.000001196 0.000000208 4 8 0.000001170 0.000000676 -0.000000067 5 1 0.000001301 0.000000754 -0.000000103 6 7 0.000000032 0.000002077 -0.000000060 7 7 0.000001181 0.000001486 0.000000041 8 7 0.000000236 0.000001805 0.000000026 9 7 0.000000069 -0.000000192 0.000000002 10 7 -0.000001076 -0.000001987 -0.000000064 11 6 0.000000773 0.000001581 -0.000000083 12 6 -0.000000192 0.000002054 0.000000202 13 6 0.000000363 0.000001739 -0.000000100 14 6 0.000000366 0.000000832 0.000000021 15 6 -0.000000367 0.000000341 -0.000000175 16 6 0.000000128 -0.000000498 0.000000057 17 6 -0.000000381 -0.000000947 0.000000074 18 6 -0.000001495 -0.000001238 0.000000086 19 6 -0.000001372 0.000000211 0.000000063 20 6 -0.000000949 0.000000109 0.000000151 21 6 0.000000062 0.000000540 0.000000039 22 6 0.000000390 0.000000092 0.000000044 23 6 0.000001203 -0.000000729 -0.000000118 24 6 0.000000490 -0.000000490 -0.000000034 25 6 0.000000125 -0.000000866 -0.000000019 26 6 0.000000593 -0.000001188 -0.000000136 27 6 0.000000224 -0.000001667 -0.000000105 28 6 -0.000000477 -0.000001500 -0.000000134 29 6 -0.000000872 -0.000000986 -0.000000064 30 6 -0.000000633 -0.000000871 0.000000001 31 6 -0.000001015 -0.000001516 0.000000460 32 1 0.000001185 0.000001423 -0.000000077 33 1 -0.000000728 0.000002456 0.000000086 34 1 0.000000646 -0.000000614 -0.000000047 35 1 -0.000001652 -0.000001380 0.000000032 36 1 -0.000000421 0.000000940 0.000000053 37 1 0.000001638 -0.000001072 -0.000000145 38 1 0.000001169 -0.000001272 -0.000000125 39 1 0.000000582 -0.000001764 -0.000000059 40 1 -0.000001569 -0.000000982 0.000000149 41 1 -0.000000989 -0.000000525 0.000000096 42 1 -0.000000310 0.000001918 0.000000060 43 1 0.000000708 0.000002083 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002456 RMS 0.000000904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000093 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 22 116 DE= -5.87D-11 DEPred=-3.37D-11 R= 1.74D+00 Trust test= 1.74D+00 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00049 0.00208 0.00433 0.01020 0.01099 Eigenvalues --- 0.01296 0.01431 0.01524 0.01612 0.01809 Eigenvalues --- 0.01896 0.01906 0.02002 0.02061 0.02098 Eigenvalues --- 0.02104 0.02152 0.02160 0.02190 0.02195 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02411 Eigenvalues --- 0.02480 0.02537 0.02570 0.02648 0.02827 Eigenvalues --- 0.02882 0.03379 0.05120 0.05377 0.05574 Eigenvalues --- 0.05775 0.06376 0.06714 0.07133 0.07219 Eigenvalues --- 0.08188 0.08506 0.09335 0.10452 0.12550 Eigenvalues --- 0.13159 0.15604 0.15831 0.15955 0.15998 Eigenvalues --- 0.16002 0.16011 0.16018 0.16133 0.16219 Eigenvalues --- 0.16814 0.17894 0.18753 0.20675 0.21332 Eigenvalues --- 0.22020 0.22794 0.22997 0.23036 0.23857 Eigenvalues --- 0.23950 0.24416 0.24746 0.24940 0.25006 Eigenvalues --- 0.25175 0.25691 0.25998 0.26069 0.28257 Eigenvalues --- 0.29310 0.30300 0.30582 0.31841 0.32616 Eigenvalues --- 0.33296 0.33898 0.34486 0.34940 0.35127 Eigenvalues --- 0.35180 0.35268 0.35305 0.35400 0.35422 Eigenvalues --- 0.35488 0.35599 0.35607 0.35749 0.35863 Eigenvalues --- 0.36003 0.36095 0.36854 0.40589 0.42085 Eigenvalues --- 0.42509 0.42762 0.44522 0.45850 0.46681 Eigenvalues --- 0.47102 0.47948 0.48556 0.49320 0.50394 Eigenvalues --- 0.51123 0.51921 0.52366 0.53319 0.53778 Eigenvalues --- 0.56752 0.56916 0.57408 0.59457 0.62695 Eigenvalues --- 0.64819 0.68335 1.28594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.92724470D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19563 0.80437 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 -0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 -0.00000 0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 0.00000 0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 0.00000 0.00000 -0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 -0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 -0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 -0.00000 -0.00000 0.00000 0.00000 2.05247 R20 2.06517 -0.00000 0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 0.00000 -0.00000 -0.00000 2.97855 R22 2.77333 -0.00000 -0.00000 0.00000 0.00000 2.77333 R23 2.79124 -0.00000 -0.00000 0.00000 0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 0.00000 0.00000 2.77374 R25 2.99718 0.00000 0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 0.00000 0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 -0.00000 0.00000 2.58413 R35 2.04108 0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 0.00000 0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 0.00000 0.00000 2.64568 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 0.00000 0.00000 -0.00000 0.00000 2.04856 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 -0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 0.00000 0.00000 2.09533 A7 2.27729 0.00000 0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 0.00000 0.00000 -0.00000 0.00000 1.94944 A9 2.00039 -0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 0.00000 -0.00000 0.00000 0.00000 2.15890 A11 2.12389 0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 -0.00000 0.00000 2.14411 A15 1.92439 -0.00000 -0.00000 0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 -0.00000 0.00000 1.89002 A17 1.90531 0.00000 -0.00000 0.00000 0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 0.00000 1.90564 A21 1.97542 0.00000 -0.00000 0.00000 -0.00000 1.97542 A22 2.00475 0.00000 -0.00000 0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11435 -0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 -0.00000 0.00000 -0.00000 0.00000 2.11270 A26 2.02454 0.00000 -0.00000 0.00000 0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 0.00000 0.00000 -0.00000 0.00000 2.07616 A30 2.09335 -0.00000 -0.00000 0.00000 -0.00000 2.09335 A31 2.09809 0.00000 -0.00000 0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 -0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 0.00000 0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 0.00000 0.00000 2.16626 A40 2.11885 -0.00000 -0.00000 0.00001 0.00000 2.11885 A41 2.05895 0.00000 -0.00000 0.00000 0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 0.00000 0.00000 2.11175 A43 2.10810 0.00000 0.00000 -0.00001 -0.00000 2.10810 A44 2.19298 0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 0.00000 -0.00000 2.02696 A46 2.12946 -0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 -0.00000 -0.00000 0.00000 0.00000 1.92664 A48 1.94660 -0.00000 0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 0.00000 0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 -0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 0.00000 0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 -0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 0.00000 0.00000 2.08788 A60 2.07705 0.00000 -0.00000 0.00000 -0.00000 2.07705 A61 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 0.00000 0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 0.00000 0.00000 2.09702 A68 2.09245 0.00000 0.00000 -0.00000 0.00000 2.09245 A69 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 0.00000 0.00000 2.09532 A72 2.09940 0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 -0.00000 0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D1 0.00667 0.00000 -0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84932 0.00000 0.00001 -0.00001 -0.00000 -0.84933 D6 1.68034 -0.00000 0.00001 -0.00001 -0.00000 1.68033 D7 2.90252 0.00000 0.00001 -0.00001 -0.00000 2.90252 D8 -0.00796 0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 0.00000 0.00000 -0.00074 D13 3.11801 -0.00000 -0.00000 0.00000 0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 0.00000 0.00000 3.13527 D18 -3.11980 0.00000 0.00001 -0.00001 -0.00000 -3.11980 D19 0.01967 -0.00000 0.00000 -0.00000 0.00000 0.01967 D20 -0.84169 -0.00000 -0.00002 0.00002 0.00001 -0.84168 D21 -2.99534 -0.00000 -0.00002 0.00002 0.00000 -2.99534 D22 1.21490 -0.00000 -0.00002 0.00002 0.00000 1.21491 D23 2.27158 -0.00000 -0.00002 0.00003 0.00000 2.27159 D24 0.11793 -0.00000 -0.00002 0.00003 0.00000 0.11793 D25 -1.95501 -0.00000 -0.00002 0.00003 0.00000 -1.95501 D26 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13483 D30 1.17677 -0.00000 -0.00000 0.00000 0.00000 1.17677 D31 -1.31006 0.00000 0.00000 0.00000 0.00000 -1.31005 D32 -2.61582 0.00000 0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 -0.00000 -0.00000 0.00000 0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 0.00000 0.00000 0.80094 D35 -0.50483 -0.00000 0.00000 0.00000 0.00000 -0.50482 D36 -0.89807 -0.00000 0.00000 0.00000 0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 0.00000 0.00000 2.89829 D38 1.59253 0.00000 0.00000 0.00000 0.00000 1.59253 D39 -0.03307 0.00000 -0.00000 0.00000 -0.00000 -0.03307 D40 -2.58384 -0.00000 -0.00001 0.00000 -0.00000 -2.58384 D41 2.44362 0.00000 -0.00001 0.00000 -0.00000 2.44361 D42 -0.10716 -0.00000 -0.00001 0.00001 -0.00000 -0.10716 D43 0.08074 -0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 -0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 -0.00000 0.00000 0.19780 D47 -2.87879 0.00000 0.00001 -0.00001 -0.00000 -2.87880 D48 0.27920 0.00000 0.00000 -0.00001 -0.00000 0.27920 D49 -0.25760 0.00000 0.00001 -0.00001 -0.00000 -0.25760 D50 2.90040 0.00000 0.00001 -0.00001 -0.00000 2.90040 D51 2.30481 0.00000 0.00001 -0.00001 -0.00000 2.30481 D52 -0.82038 0.00000 0.00001 -0.00001 -0.00000 -0.82038 D53 0.02712 -0.00000 -0.00001 0.00002 0.00000 0.02712 D54 3.06911 -0.00000 -0.00001 0.00001 0.00000 3.06911 D55 -2.54457 -0.00000 -0.00001 0.00002 0.00001 -2.54457 D56 0.49742 -0.00000 -0.00001 0.00001 0.00000 0.49742 D57 1.18260 -0.00000 -0.00002 0.00002 0.00000 1.18260 D58 -2.05860 -0.00000 -0.00001 0.00001 0.00000 -2.05860 D59 -0.23421 -0.00000 -0.00000 0.00001 0.00000 -0.23421 D60 -2.57215 -0.00000 -0.00000 0.00000 0.00000 -2.57215 D61 2.28111 -0.00000 -0.00000 0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 0.00000 -0.00000 -0.05683 D63 3.12939 -0.00000 -0.00000 0.00000 0.00000 3.12939 D64 -0.20668 -0.00000 -0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84725 0.00000 -0.00000 0.00000 0.00000 -2.84724 D68 0.46482 -0.00000 -0.00001 0.00001 0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 0.00000 0.00000 0.48524 D70 -2.48588 -0.00000 -0.00001 0.00001 0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 -0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 -0.00000 -0.00000 2.70798 D73 2.79025 0.00000 0.00001 -0.00002 -0.00000 2.79024 D74 -0.24871 0.00000 0.00001 -0.00001 -0.00000 -0.24872 D75 -0.05478 -0.00000 -0.00001 -0.00001 -0.00002 -0.05480 D76 3.07015 -0.00000 -0.00001 -0.00001 -0.00002 3.07013 D77 1.28104 -0.00000 -0.00001 -0.00001 -0.00002 1.28102 D78 -1.87723 -0.00000 -0.00001 -0.00001 -0.00002 -1.87724 D79 -2.67221 -0.00000 -0.00001 -0.00000 -0.00002 -2.67223 D80 0.45271 -0.00000 -0.00001 -0.00001 -0.00002 0.45270 D81 0.00751 0.00000 -0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 -0.00000 0.00000 0.00000 3.13899 D83 -3.12191 -0.00000 -0.00000 -0.00000 -0.00000 -3.12192 D84 0.00956 0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95253 -0.00000 -0.00000 -0.00002 -0.00002 -2.95255 D86 0.18963 -0.00000 -0.00000 -0.00002 -0.00002 0.18961 D87 0.19960 -0.00000 -0.00000 -0.00002 -0.00002 0.19958 D88 -2.94142 -0.00000 -0.00000 -0.00002 -0.00002 -2.94144 D89 -3.13207 -0.00000 -0.00000 0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 -0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 0.00000 -0.00000 0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 -0.00000 0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 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=-2.660114D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721782 5.243777 7.310615 2 9 0 -1.084171 8.017432 3.886552 3 9 0 3.937978 9.708417 4.055863 4 8 0 3.114099 5.633795 4.849466 5 1 0 3.284151 5.418550 3.910727 6 7 0 5.213034 7.482201 0.928347 7 7 0 4.354785 6.046522 2.436345 8 7 0 4.959652 7.083866 3.063296 9 7 0 2.065423 7.505623 8.473207 10 7 0 -0.534332 9.408707 15.377025 11 6 0 4.530804 6.334501 1.159240 12 6 0 5.460291 7.926987 2.149625 13 6 0 4.959977 7.156854 4.514403 14 6 0 3.561062 6.918547 5.052952 15 6 0 2.448737 8.030809 4.953214 16 6 0 1.090565 7.559629 4.613990 17 6 0 0.150186 8.435689 4.211069 18 6 0 0.392180 9.854502 4.357261 19 6 0 1.681685 10.263480 4.334092 20 6 0 2.691149 9.395238 4.469472 21 6 0 3.116189 7.540186 6.305734 22 6 0 2.334968 6.873603 7.367693 23 6 0 1.062577 5.467389 8.877198 24 6 0 1.343708 6.721209 9.345026 25 6 0 0.941886 7.282065 10.649766 26 6 0 0.408177 6.470603 11.658889 27 6 0 0.024737 7.012434 12.875023 28 6 0 0.177409 8.385436 13.100777 29 6 0 0.716130 9.205944 12.103702 30 6 0 1.093968 8.652880 10.890261 31 6 0 -0.216140 8.951362 14.359663 32 1 0 4.154112 5.693263 0.375769 33 1 0 5.983904 8.833309 2.413908 34 1 0 0.855414 6.507562 4.707192 35 1 0 -0.445389 10.491022 4.637716 36 1 0 3.761014 8.313048 6.711183 37 1 0 0.503634 4.675721 9.354114 38 1 0 0.298312 5.402913 11.505207 39 1 0 -0.386213 6.376949 13.651024 40 1 0 0.835013 10.268807 12.280766 41 1 0 1.511551 9.282075 10.113534 42 1 0 5.357477 8.124365 4.806943 43 1 0 5.603528 6.368725 4.913146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224054 0.000000 3 F 5.952979 5.301893 0.000000 4 O 2.854455 4.922845 4.232154 0.000000 5 H 3.745769 5.083012 4.341833 0.977997 0.000000 6 N 7.611356 6.977983 4.045140 4.816359 4.107778 7 N 5.597823 5.964044 4.025673 2.744595 1.927280 8 N 5.648846 6.170663 2.986180 2.949437 2.509725 9 N 2.566253 5.587423 5.279365 4.211289 5.163080 10 N 9.354339 11.587447 12.176210 11.763949 12.727063 11 C 6.849795 6.465170 4.486109 4.014450 3.156547 12 C 6.914614 6.771637 3.020707 4.248822 3.758899 13 C 4.686638 6.137305 2.786614 2.416452 2.488879 14 C 3.359293 4.913880 2.986575 1.375416 1.905610 15 C 3.722009 3.690445 2.416082 2.489808 2.934040 16 C 3.610179 2.338424 3.610617 2.803386 3.144935 17 C 4.718623 1.343088 3.998912 4.128310 4.360627 18 C 5.634619 2.403332 3.561582 5.046334 5.314185 19 C 5.835985 3.590958 2.340163 4.873541 5.120594 20 C 5.123123 4.060933 1.350458 3.804173 4.059297 21 C 2.868389 4.870649 3.230864 2.398968 3.203998 22 C 1.742294 5.011706 4.644786 2.913012 3.868946 23 C 1.714274 6.001483 7.035590 4.523169 5.440920 24 C 2.542552 6.113078 6.605218 4.952455 5.915559 25 C 3.989083 7.098361 7.638280 6.409273 7.373842 26 C 4.705118 8.064056 8.986042 7.374991 8.331389 27 C 6.080357 9.112206 10.017952 8.709441 9.670721 28 C 6.766172 9.307468 9.884465 9.180404 10.144520 29 C 6.299507 8.495599 8.683347 8.434124 9.384238 30 C 4.982971 7.362067 7.477403 7.048901 7.998230 31 C 8.197000 10.550439 11.135445 10.608515 11.572081 32 H 7.362768 6.720637 5.450804 4.593379 3.650785 33 H 7.418097 7.265811 2.765437 4.940103 4.603228 34 H 3.020854 2.591360 4.491314 2.425978 2.778321 35 H 6.274918 2.662881 4.490537 6.025566 6.337819 36 H 3.733391 5.616204 3.004846 3.326092 4.055622 37 H 2.445907 6.601696 8.074294 5.293797 6.157396 38 H 4.432403 8.172569 9.342231 7.230550 8.160368 39 H 6.777057 9.925887 11.039222 9.501151 10.452917 40 H 7.123180 8.900268 8.808601 9.049961 9.979019 41 H 4.920203 6.863847 6.539473 6.602160 7.519558 42 H 5.271095 6.507947 2.255730 3.352237 3.524673 43 H 4.699076 6.964010 3.829169 2.596427 2.699479 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175140 6.619204 6.149925 0.000000 10 N 15.668693 14.236185 13.682714 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402978 12 C 1.323061 2.200114 1.340256 7.189601 14.597777 13 C 3.609666 2.432575 1.452942 4.916524 12.379613 14 C 4.478738 2.870028 2.437646 3.778853 11.382426 15 C 4.913438 3.728947 3.282253 3.579539 10.929461 16 C 5.530345 4.205563 4.195334 3.980806 11.040937 17 C 6.108833 5.151351 5.125989 4.764345 11.229154 18 C 6.373845 5.821759 5.496596 5.025733 11.067626 19 C 5.639596 5.341315 4.740246 4.988517 11.295474 20 C 4.749651 4.256194 3.530704 4.471249 11.374472 21 C 5.772037 4.328663 3.757657 2.408992 9.955199 22 C 7.079466 5.392766 5.045891 1.301639 8.877445 23 C 9.190757 7.256626 7.183429 2.307229 7.767358 24 C 9.294691 7.566483 7.257183 1.377042 6.865471 25 C 10.620205 8.979685 8.586982 2.459619 5.389694 26 C 11.800615 10.040462 9.745575 3.737151 4.831699 27 C 13.033118 11.342323 10.983099 4.876845 3.509231 28 C 13.203841 11.689787 11.194417 5.074749 2.595180 29 C 12.168895 10.801831 10.209782 4.229915 3.509901 30 C 10.843290 9.428400 8.869425 2.846415 4.832565 31 C 14.561409 13.095685 12.565201 6.476577 1.159929 32 H 2.151036 2.100246 3.131368 8.556621 16.150037 33 H 2.150959 3.228113 2.128696 7.337053 14.521049 34 H 5.849654 4.197011 4.458620 4.079597 11.144207 35 H 7.404740 6.902266 6.580423 5.470628 10.794076 36 H 6.019956 4.874828 4.031713 2.575207 9.733821 37 H 10.052280 8.035297 8.076488 3.350153 7.730070 38 H 11.846853 9.955575 9.788747 4.091100 5.632997 39 H 13.944162 12.180117 11.881834 5.839024 3.491787 40 H 12.482374 11.275155 10.588591 4.862777 3.493093 41 H 10.065197 8.802955 8.150300 2.480571 5.648540 42 H 3.934050 3.307954 2.069108 4.966080 12.169206 43 H 4.155832 2.792440 2.085174 5.146334 12.506301 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536847 0.000000 14 C 4.054936 3.612940 1.517824 0.000000 15 C 4.648301 4.115866 2.694936 1.576179 0.000000 16 C 5.027074 5.030164 3.891592 2.589792 1.477062 17 C 5.737461 5.718876 4.986133 3.826821 2.449090 18 C 6.304439 5.854462 5.307238 4.375572 2.812552 19 C 5.799486 4.950652 4.520048 3.903510 2.440595 20 C 4.869299 3.899436 3.187469 2.689088 1.467800 21 C 5.471856 4.787240 2.599108 1.467586 1.586037 22 C 6.607361 6.172965 3.887437 2.619800 2.679884 23 C 8.505725 8.405341 6.089171 4.793031 4.887761 24 C 8.792850 8.376989 6.049967 4.835028 4.714249 25 C 10.190598 9.648021 7.335081 6.190036 5.939858 26 C 11.280833 10.866048 8.499029 7.333466 7.180821 27 C 12.570751 12.058848 9.709656 8.584823 8.346730 28 C 12.874731 12.167447 9.904958 8.852590 8.465665 29 C 11.940610 11.100741 8.933447 7.939704 7.450661 30 C 10.577310 9.797470 7.604978 6.570284 6.121348 31 C 14.269989 13.503934 11.266836 10.247656 9.819891 32 H 1.080236 3.137226 4.463161 4.871250 5.415296 33 H 3.151148 1.079553 2.875936 4.062146 4.426002 34 H 5.111399 5.455347 4.160071 2.758439 2.217991 35 H 7.357917 6.902313 6.352154 5.383924 3.811581 36 H 5.944013 4.883073 2.756835 2.175855 2.211829 37 H 9.280388 9.329729 7.031203 5.733945 5.865829 38 H 11.216991 10.979249 8.583634 7.387441 7.379619 39 H 13.424735 12.994860 10.614510 9.476346 9.296455 40 H 12.362280 11.380568 9.328235 8.420028 7.829799 41 H 9.898659 8.991811 6.910751 5.949474 5.391928 42 H 4.146413 2.666621 1.086123 2.177527 2.913918 43 H 3.904320 3.175807 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728369 2.347078 1.338354 0.000000 21 C 2.639228 3.739883 4.070975 3.655339 2.644567 22 C 3.098718 4.144595 4.660783 4.595736 3.858133 23 C 4.749020 5.605000 6.334511 6.635179 6.124401 24 C 4.811416 5.542694 5.966635 6.145842 5.721630 25 C 6.043984 6.588965 6.820208 7.023096 6.761764 26 C 7.161161 7.707019 8.047658 8.346280 8.090313 27 C 8.347459 8.780974 8.986915 9.287749 9.134593 28 C 8.575627 8.889893 8.868673 9.090911 9.046437 29 C 7.677652 7.950299 7.780291 7.900476 7.887839 30 C 6.370776 6.749038 6.679558 6.776636 6.657974 31 C 9.930888 10.168288 10.061499 10.287637 10.318199 32 H 5.552581 6.185616 6.878977 6.532082 5.709928 33 H 5.514289 6.117202 6.007232 4.923575 3.922161 34 H 1.082048 2.112146 3.396917 3.863787 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326698 36 H 3.478096 4.393597 4.389314 3.711921 2.709431 37 H 5.579443 6.380690 7.197273 7.603386 7.135740 38 H 7.264156 7.900894 8.421318 8.772897 8.435988 39 H 9.232961 9.676719 9.953557 10.304685 10.143032 40 H 8.135380 8.303573 7.946677 7.991652 8.076179 41 H 5.778324 6.116272 5.891973 5.864644 5.767122 42 H 4.308444 5.250511 5.277288 4.279118 2.972929 43 H 4.677026 5.874027 6.294267 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889247 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093735 4.721153 3.028610 2.508382 1.400587 27 C 7.279502 5.973869 4.409861 3.779600 2.421906 28 C 7.451409 6.309434 5.209332 4.270314 2.794514 29 C 6.492417 5.521796 4.950470 3.765377 2.422025 30 C 5.132773 4.136955 3.768390 2.486258 1.400036 31 C 8.829587 7.727410 6.620469 5.705550 4.229765 32 H 6.297054 7.320484 9.048917 9.455295 10.881071 33 H 5.004225 6.457180 8.793350 8.604230 9.780473 34 H 2.955123 3.066159 4.302770 4.668359 5.993456 35 H 4.916762 5.316849 6.744187 6.290558 6.954616 36 H 1.085129 2.129933 4.480062 3.913368 4.952054 37 H 4.931858 3.482863 1.080094 2.211295 2.943435 38 H 6.288314 4.840446 2.737643 2.738091 2.162679 39 H 8.220293 6.865255 5.071065 4.653252 3.404501 40 H 6.953427 6.157561 5.889794 4.632796 3.404733 41 H 4.484237 3.744115 4.035088 2.678957 2.147580 42 H 2.758806 4.154204 6.486345 6.218793 7.371940 43 H 3.081959 4.118639 6.094780 6.157261 7.448080 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914070 13.229637 13.601022 12.716252 11.343648 33 H 11.051732 12.176296 12.170668 11.035416 9.787369 34 H 6.966166 8.225471 8.627767 7.874581 6.549018 35 H 8.135675 8.954039 8.743270 7.664301 6.696470 36 H 6.254271 7.324225 7.326280 6.256824 4.969237 37 H 2.922789 4.252807 5.282603 5.303613 4.304188 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157420 3.407723 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392273 2.144589 1.083313 42 H 8.612761 9.734907 9.782073 8.715194 7.447389 43 H 8.515109 9.743138 10.027322 9.145522 7.828116 31 32 33 34 35 31 C 0.000000 32 H 15.008784 0.000000 33 H 13.459403 4.166778 0.000000 34 H 10.014518 5.505063 6.080268 0.000000 35 H 9.845779 7.895447 7.002081 4.191046 0.000000 36 H 8.644330 6.866970 4.866055 3.964627 5.170750 37 H 6.622288 9.745361 9.771661 5.007322 7.547369 38 H 4.583020 11.782016 11.258121 6.909676 8.579300 39 H 2.675574 14.046863 13.148568 9.030549 9.908018 40 H 2.676266 13.178807 11.221703 8.456145 7.752742 41 H 4.596074 10.709191 8.915580 6.112035 5.939339 42 H 11.090698 5.195541 2.573253 4.784618 6.269206 43 H 11.391893 4.810909 3.530588 4.754606 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591044 2.279949 0.000000 39 H 8.313203 4.706319 2.453945 0.000000 40 H 6.588378 6.321212 4.956457 4.302971 0.000000 41 H 4.192265 4.776098 4.296115 4.955309 2.475528 42 H 2.492073 7.491976 8.824296 10.689302 8.994962 43 H 3.226172 6.971181 8.516653 10.593751 9.603707 41 42 43 41 H 0.000000 42 H 6.655174 0.000000 43 H 7.230209 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257174 0.0643487 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7248438927 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6907002346 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000007 -0.000010 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2334 1565. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3359. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1271 224. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001207 -0.000000382 -0.000000179 2 9 -0.000000100 -0.000001733 0.000000012 3 9 -0.000001089 0.000001227 0.000000095 4 8 0.000001280 0.000000748 0.000000057 5 1 0.000001287 0.000000787 -0.000000186 6 7 0.000000092 0.000002016 0.000000121 7 7 0.000001034 0.000001465 -0.000000228 8 7 0.000000241 0.000001957 0.000000183 9 7 -0.000000068 -0.000000162 0.000000007 10 7 -0.000001126 -0.000001965 -0.000000022 11 6 0.000000648 0.000001579 0.000000016 12 6 0.000000032 0.000001952 -0.000000057 13 6 0.000000232 0.000001732 0.000000000 14 6 0.000000108 0.000000550 -0.000000126 15 6 -0.000000014 0.000000504 -0.000000101 16 6 0.000000026 -0.000000508 0.000000081 17 6 -0.000000716 -0.000001011 -0.000000031 18 6 -0.000001095 -0.000000998 0.000000139 19 6 -0.000001482 -0.000000161 0.000000031 20 6 -0.000001343 0.000000453 0.000000184 21 6 0.000000182 0.000000517 0.000000084 22 6 0.000000425 0.000000062 0.000000071 23 6 0.000001447 -0.000000652 -0.000000203 24 6 0.000000407 -0.000000510 -0.000000015 25 6 0.000000134 -0.000000784 -0.000000027 26 6 0.000000655 -0.000001128 -0.000000174 27 6 0.000000281 -0.000001346 -0.000000015 28 6 -0.000000518 -0.000001518 -0.000000078 29 6 -0.000001020 -0.000001117 0.000000107 30 6 -0.000000679 -0.000000994 -0.000000001 31 6 -0.000000915 -0.000001625 0.000000240 32 1 0.000001187 0.000001433 -0.000000106 33 1 -0.000000671 0.000002464 0.000000124 34 1 0.000000628 -0.000000733 -0.000000061 35 1 -0.000001665 -0.000001385 0.000000100 36 1 -0.000000410 0.000000966 0.000000068 37 1 0.000001638 -0.000001072 -0.000000144 38 1 0.000001224 -0.000001324 -0.000000119 39 1 0.000000624 -0.000001759 -0.000000049 40 1 -0.000001623 -0.000000999 0.000000132 41 1 -0.000001000 -0.000000513 0.000000017 42 1 -0.000000333 0.000001968 0.000000049 43 1 0.000000847 0.000001995 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002464 RMS 0.000000904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000053 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 22 117 DE= 5.91D-12 DEPred=-2.66D-11 R=-2.22D-01 Trust test=-2.22D-01 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00149 0.00235 0.00323 0.00945 0.01097 Eigenvalues --- 0.01236 0.01304 0.01525 0.01610 0.01810 Eigenvalues --- 0.01897 0.01906 0.01976 0.02048 0.02098 Eigenvalues --- 0.02105 0.02146 0.02153 0.02160 0.02193 Eigenvalues --- 0.02205 0.02212 0.02228 0.02283 0.02366 Eigenvalues --- 0.02475 0.02535 0.02590 0.02637 0.02751 Eigenvalues --- 0.02931 0.03367 0.04738 0.05323 0.05567 Eigenvalues --- 0.05714 0.06348 0.06623 0.07086 0.07174 Eigenvalues --- 0.07781 0.08495 0.09156 0.10359 0.12419 Eigenvalues --- 0.13198 0.15375 0.15729 0.15903 0.15967 Eigenvalues --- 0.16001 0.16004 0.16010 0.16033 0.16167 Eigenvalues --- 0.16605 0.17759 0.18717 0.20617 0.21282 Eigenvalues --- 0.22007 0.22428 0.22804 0.22993 0.23837 Eigenvalues --- 0.23909 0.24389 0.24509 0.24941 0.25006 Eigenvalues --- 0.25125 0.25670 0.25995 0.26069 0.28358 Eigenvalues --- 0.28974 0.30124 0.30295 0.31581 0.32286 Eigenvalues --- 0.33285 0.33821 0.34313 0.34900 0.35069 Eigenvalues --- 0.35134 0.35243 0.35301 0.35389 0.35420 Eigenvalues --- 0.35436 0.35540 0.35591 0.35747 0.35887 Eigenvalues --- 0.35996 0.36116 0.36531 0.40601 0.41772 Eigenvalues --- 0.42438 0.42570 0.43707 0.45843 0.46639 Eigenvalues --- 0.46685 0.47961 0.48385 0.48968 0.50242 Eigenvalues --- 0.50614 0.51295 0.52285 0.53105 0.53558 Eigenvalues --- 0.56712 0.57069 0.57334 0.59339 0.62776 Eigenvalues --- 0.64863 0.67101 1.28399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-3.03042353D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76998 0.23002 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 -0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 -0.00000 0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05247 0.00000 -0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 0.00000 0.00000 0.00000 2.97855 R22 2.77333 0.00000 -0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 0.00000 -0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 -0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 0.00000 -0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 -0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 0.00000 -0.00000 0.00000 0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 0.00000 0.00000 2.14411 A15 1.92439 0.00000 0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 0.00000 0.00000 1.90531 A18 1.96232 -0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 -0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 0.00000 -0.00000 -0.00000 -0.00000 2.11435 A25 2.11270 -0.00000 -0.00000 0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 -0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 0.00000 0.00000 -0.00000 -0.00000 2.09335 A31 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 0.00000 -0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 -0.00000 -0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 0.00000 -0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 -0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 -0.00000 -0.00000 -0.00000 -0.00000 2.12946 A47 1.92664 -0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 0.00000 -0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 -0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 0.00000 -0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 -0.00000 0.00000 2.07312 A64 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 -0.00000 0.00000 0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 -0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84933 -0.00000 0.00000 -0.00000 -0.00000 -0.84933 D6 1.68033 0.00000 0.00000 -0.00000 -0.00000 1.68033 D7 2.90252 -0.00000 0.00000 -0.00000 0.00000 2.90252 D8 -0.00796 -0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 -0.00000 0.00000 0.00000 3.11801 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 -0.00000 -0.00000 -0.00000 3.13527 D18 -3.11980 0.00000 0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 -0.00000 -0.00000 -0.00000 -0.00000 0.01967 D20 -0.84168 0.00000 -0.00000 -0.00000 -0.00000 -0.84168 D21 -2.99534 0.00000 -0.00000 -0.00000 -0.00000 -2.99534 D22 1.21491 0.00000 -0.00000 -0.00000 -0.00000 1.21490 D23 2.27159 0.00000 -0.00000 0.00000 -0.00000 2.27159 D24 0.11793 0.00000 -0.00000 0.00000 0.00000 0.11793 D25 -1.95501 0.00000 -0.00000 0.00000 0.00000 -1.95501 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17677 0.00000 -0.00000 0.00000 0.00000 1.17678 D31 -1.31005 -0.00000 -0.00000 0.00000 0.00000 -1.31005 D32 -2.61581 -0.00000 -0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 0.00000 -0.00000 0.00000 0.00000 -2.99542 D34 0.80094 -0.00000 -0.00000 0.00000 0.00000 0.80094 D35 -0.50482 0.00000 -0.00000 0.00000 0.00000 -0.50482 D36 -0.89807 0.00000 -0.00000 0.00000 0.00000 -0.89807 D37 2.89829 -0.00000 -0.00000 0.00000 0.00000 2.89829 D38 1.59253 0.00000 -0.00000 0.00000 0.00000 1.59253 D39 -0.03307 0.00000 0.00000 0.00000 0.00000 -0.03307 D40 -2.58384 0.00000 0.00000 -0.00000 -0.00000 -2.58385 D41 2.44361 0.00000 0.00000 0.00000 0.00000 2.44362 D42 -0.10716 0.00000 0.00000 -0.00000 -0.00000 -0.10716 D43 0.08074 -0.00000 -0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 -0.00000 -0.00000 0.00000 0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 0.00000 -0.00000 0.00000 0.00000 0.19780 D47 -2.87880 -0.00000 0.00000 0.00000 0.00000 -2.87879 D48 0.27920 -0.00000 0.00000 0.00000 0.00000 0.27920 D49 -0.25760 0.00000 0.00000 0.00000 0.00001 -0.25759 D50 2.90040 0.00000 0.00000 0.00000 0.00000 2.90040 D51 2.30481 0.00000 0.00000 0.00000 0.00000 2.30481 D52 -0.82038 0.00000 0.00000 0.00000 0.00000 -0.82038 D53 0.02712 -0.00000 -0.00000 -0.00001 -0.00001 0.02712 D54 3.06911 -0.00000 -0.00000 -0.00000 -0.00000 3.06911 D55 -2.54457 -0.00000 -0.00000 -0.00001 -0.00001 -2.54458 D56 0.49742 -0.00000 -0.00000 -0.00001 -0.00001 0.49741 D57 1.18260 0.00000 -0.00000 -0.00001 -0.00001 1.18259 D58 -2.05860 0.00000 -0.00000 -0.00000 -0.00001 -2.05860 D59 -0.23421 -0.00000 -0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57215 0.00000 -0.00000 0.00000 0.00000 -2.57215 D61 2.28111 -0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 -0.00000 0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 -0.00000 -0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 0.00000 -0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 0.00000 -0.00000 -0.00000 -0.00000 -2.84725 D68 0.46482 -0.00000 -0.00000 -0.00000 -0.00000 0.46481 D69 0.48524 0.00000 -0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 -0.00000 -0.00000 -2.48589 D71 -0.25182 -0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 0.00000 0.00000 0.00000 2.70799 D73 2.79024 0.00000 0.00000 0.00001 0.00001 2.79025 D74 -0.24872 0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05480 0.00000 0.00000 0.00000 0.00001 -0.05479 D76 3.07013 0.00000 0.00000 0.00000 0.00001 3.07014 D77 1.28102 0.00000 0.00000 0.00000 0.00001 1.28102 D78 -1.87724 0.00000 0.00000 0.00000 0.00001 -1.87724 D79 -2.67223 -0.00000 0.00000 -0.00000 0.00000 -2.67222 D80 0.45270 0.00000 0.00000 0.00000 0.00000 0.45270 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D83 -3.12192 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95255 0.00000 0.00000 0.00000 0.00001 -2.95255 D86 0.18961 0.00000 0.00000 0.00000 0.00001 0.18961 D87 0.19958 0.00000 0.00001 0.00000 0.00001 0.19959 D88 -2.94144 0.00000 0.00001 0.00000 0.00001 -2.94144 D89 -3.13207 0.00000 0.00000 -0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 -0.00000 0.00000 -0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 0.00000 -0.00000 3.13406 D94 -0.00636 0.00000 -0.00000 0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 -0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14130 -0.00000 0.00000 -0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 -0.00000 0.00000 0.00149 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 0.000009 0.000004 NO Predicted change in Energy=-4.305304D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721790 5.243770 7.310618 2 9 0 -1.084169 8.017438 3.886565 3 9 0 3.937985 9.708418 4.055880 4 8 0 3.114099 5.633792 4.849463 5 1 0 3.284147 5.418550 3.910723 6 7 0 5.213025 7.482207 0.928343 7 7 0 4.354780 6.046523 2.436339 8 7 0 4.959648 7.083866 3.063291 9 7 0 2.065427 7.505618 8.473207 10 7 0 -0.534345 9.408716 15.377015 11 6 0 4.530795 6.334506 1.159235 12 6 0 5.460285 7.926989 2.149622 13 6 0 4.959978 7.156849 4.514399 14 6 0 3.561064 6.918543 5.052952 15 6 0 2.448740 8.030807 4.953219 16 6 0 1.090568 7.559630 4.613999 17 6 0 0.150189 8.435692 4.211079 18 6 0 0.392186 9.854505 4.357270 19 6 0 1.681692 10.263483 4.334100 20 6 0 2.691154 9.395237 4.469481 21 6 0 3.116196 7.540179 6.305736 22 6 0 2.334975 6.873597 7.367695 23 6 0 1.062584 5.467384 8.877201 24 6 0 1.343711 6.721205 9.345026 25 6 0 0.941886 7.282064 10.649765 26 6 0 0.408182 6.470602 11.658890 27 6 0 0.024739 7.012436 12.875022 28 6 0 0.177402 8.385440 13.100772 29 6 0 0.716118 9.205947 12.103693 30 6 0 1.093960 8.652881 10.890254 31 6 0 -0.216150 8.951368 14.359655 32 1 0 4.154103 5.693270 0.375763 33 1 0 5.983898 8.833311 2.413906 34 1 0 0.855414 6.507564 4.707203 35 1 0 -0.445382 10.491026 4.637722 36 1 0 3.761023 8.313040 6.711185 37 1 0 0.503641 4.675716 9.354117 38 1 0 0.298324 5.402911 11.505213 39 1 0 -0.386207 6.376952 13.651026 40 1 0 0.834994 10.268812 12.280752 41 1 0 1.511538 9.282075 10.113524 42 1 0 5.357480 8.124358 4.806941 43 1 0 5.603529 6.368717 4.913138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224057 0.000000 3 F 5.952977 5.301897 0.000000 4 O 2.854457 4.922843 4.232155 0.000000 5 H 3.745771 5.083009 4.341836 0.977998 0.000000 6 N 7.611357 6.977979 4.045148 4.816359 4.107778 7 N 5.597826 5.964044 4.025680 2.744596 1.927281 8 N 5.648846 6.170660 2.986184 2.949437 2.509725 9 N 2.566253 5.587414 5.279355 4.211290 5.163080 10 N 9.354340 11.587425 12.176193 11.763951 12.727064 11 C 6.849798 6.465169 4.486118 4.014451 3.156547 12 C 6.914615 6.771634 3.020713 4.248822 3.758899 13 C 4.686638 6.137304 2.786613 2.416452 2.488879 14 C 3.359293 4.913879 2.986574 1.375416 1.905610 15 C 3.722011 3.690444 2.416081 2.489809 2.934040 16 C 3.610181 2.338424 3.610619 2.803386 3.144934 17 C 4.718627 1.343088 3.998914 4.128309 4.360625 18 C 5.634624 2.403331 3.561582 5.046333 5.314183 19 C 5.835991 3.590960 2.340163 4.873543 5.120594 20 C 5.123125 4.060934 1.350458 3.804174 4.059297 21 C 2.868389 4.870650 3.230859 2.398968 3.203998 22 C 1.742294 5.011705 4.644780 2.913012 3.868947 23 C 1.714274 6.001480 7.035584 4.523171 5.440922 24 C 2.542552 6.113070 6.605208 4.952456 5.915560 25 C 3.989084 7.098348 7.638267 6.409275 7.373843 26 C 4.705119 8.064047 8.986030 7.374993 8.331391 27 C 6.080358 9.112194 10.017939 8.709443 9.670723 28 C 6.766173 9.307448 9.884449 9.180405 10.144521 29 C 6.299507 8.495574 8.683330 8.434124 9.384238 30 C 4.982971 7.362044 7.477387 7.048901 7.998229 31 C 8.197000 10.550417 11.135428 10.608516 11.572082 32 H 7.362773 6.720638 5.450814 4.593380 3.650786 33 H 7.418097 7.265806 2.765438 4.940102 4.603228 34 H 3.020854 2.591360 4.491318 2.425979 2.778323 35 H 6.274927 2.662879 4.490537 6.025567 6.337817 36 H 3.733391 5.616204 3.004837 3.326092 4.055622 37 H 2.445906 6.601694 8.074288 5.293799 6.157399 38 H 4.432404 8.172566 9.342221 7.230553 8.160372 39 H 6.777058 9.925877 11.039209 9.501154 10.452920 40 H 7.123179 8.900239 8.808583 9.049960 9.979017 41 H 4.920203 6.863820 6.539455 6.602159 7.519555 42 H 5.271094 6.507946 2.255727 3.352236 3.524672 43 H 4.699076 6.964009 3.829168 2.596426 2.699478 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175139 6.619205 6.149925 0.000000 10 N 15.668689 14.236186 13.682714 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402976 12 C 1.323061 2.200114 1.340256 7.189600 14.597775 13 C 3.609666 2.432575 1.452942 4.916526 12.379617 14 C 4.478738 2.870029 2.437646 3.778853 11.382426 15 C 4.913436 3.728948 3.282252 3.579535 10.929454 16 C 5.530344 4.205565 4.195334 3.980798 11.040923 17 C 6.108829 5.151351 5.125987 4.764338 11.229136 18 C 6.373839 5.821756 5.496592 5.025728 11.067609 19 C 5.639592 5.341315 4.740244 4.988515 11.295460 20 C 4.749651 4.256196 3.530704 4.471243 11.374459 21 C 5.772037 4.328664 3.757657 2.408992 9.955199 22 C 7.079466 5.392767 5.045891 1.301639 8.877445 23 C 9.190757 7.256629 7.183430 2.307229 7.767359 24 C 9.294690 7.566485 7.257183 1.377042 6.865472 25 C 10.620203 8.979686 8.586982 2.459618 5.389694 26 C 11.800614 10.040465 9.745576 3.737150 4.831700 27 C 13.033117 11.342326 10.983100 4.876844 3.509231 28 C 13.203838 11.689788 11.194417 5.074749 2.595180 29 C 12.168891 10.801831 10.209782 4.229915 3.509901 30 C 10.843286 9.428400 8.869425 2.846415 4.832565 31 C 14.561405 13.095686 12.565201 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556622 16.150036 33 H 2.150959 3.228113 2.128696 7.337051 14.521046 34 H 5.849656 4.197016 4.458621 4.079588 11.144192 35 H 7.404732 6.902264 6.580419 5.470628 10.794060 36 H 6.019955 4.874829 4.031711 2.575208 9.733823 37 H 10.052281 8.035300 8.076489 3.350152 7.730071 38 H 11.846854 9.955579 9.788748 4.091099 5.632997 39 H 13.944161 12.180121 11.881835 5.839024 3.491787 40 H 12.482368 11.275154 10.588590 4.862777 3.493093 41 H 10.065192 8.802954 8.150298 2.480571 5.648541 42 H 3.934049 3.307954 2.069108 4.966081 12.169209 43 H 4.155832 2.792439 2.085174 5.146339 12.506311 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536847 0.000000 14 C 4.054936 3.612939 1.517824 0.000000 15 C 4.648301 4.115864 2.694936 1.576179 0.000000 16 C 5.027075 5.030163 3.891592 2.589792 1.477061 17 C 5.737459 5.718873 4.986132 3.826821 2.449090 18 C 6.304435 5.854456 5.307237 4.375572 2.812551 19 C 5.799484 4.950648 4.520049 3.903513 2.440597 20 C 4.869301 3.899435 3.187470 2.689088 1.467800 21 C 5.471856 4.787239 2.599108 1.467585 1.586038 22 C 6.607362 6.172965 3.887438 2.619800 2.679884 23 C 8.505727 8.405341 6.089172 4.793031 4.887761 24 C 8.792850 8.376989 6.049969 4.835028 4.714246 25 C 10.190598 9.648020 7.335084 6.190036 5.939853 26 C 11.280834 10.866047 8.499031 7.333467 7.180818 27 C 12.570752 12.058847 9.709658 8.584823 8.346726 28 C 12.874729 12.167445 9.904962 8.852590 8.465658 29 C 11.940607 11.100738 8.933451 7.939703 7.450652 30 C 10.577308 9.797468 7.604981 6.570284 6.121339 31 C 14.269988 13.503932 11.266840 10.247656 9.819884 32 H 1.080236 3.137226 4.463161 4.871251 5.415297 33 H 3.151148 1.079553 2.875936 4.062145 4.425998 34 H 5.111404 5.455348 4.160071 2.758439 2.217991 35 H 7.357912 6.902306 6.352154 5.383926 3.811582 36 H 5.944013 4.883071 2.756835 2.175854 2.211829 37 H 9.280390 9.329729 7.031204 5.733945 5.865829 38 H 11.216994 10.979249 8.583636 7.387441 7.379618 39 H 13.424736 12.994859 10.614513 9.476346 9.296451 40 H 12.362276 11.380565 9.328239 8.420027 7.829789 41 H 9.898655 8.991807 6.910754 5.949473 5.391917 42 H 4.146413 2.666621 1.086123 2.177527 2.913918 43 H 3.904320 3.175807 1.092841 2.119792 3.566068 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412487 1.446708 0.000000 19 C 2.781832 2.387772 1.353006 0.000000 20 C 2.439716 2.728369 2.347077 1.338354 0.000000 21 C 2.639228 3.739884 4.070977 3.655343 2.644567 22 C 3.098715 4.144594 4.660784 4.595738 3.858132 23 C 4.749017 5.604999 6.334512 6.635181 6.124399 24 C 4.811409 5.542687 5.966631 6.145839 5.721624 25 C 6.043974 6.588954 6.820199 7.023090 6.761756 26 C 7.161154 7.707012 8.047653 8.346276 8.090306 27 C 8.347450 8.780963 8.986906 9.287742 9.134584 28 C 8.575613 8.889877 8.868659 9.090900 9.046425 29 C 7.677636 7.950279 7.780272 7.900461 7.887825 30 C 6.370760 6.749019 6.679542 6.776623 6.657961 31 C 9.930874 10.168271 10.061483 10.287624 10.318186 32 H 5.552584 6.185616 6.878974 6.532082 5.709931 33 H 5.514286 6.117196 6.007224 4.923568 3.922157 34 H 1.082048 2.112146 3.396917 3.863789 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478095 4.393597 4.389316 3.711924 2.709429 37 H 5.579441 6.380689 7.197274 7.603388 7.135738 38 H 7.264153 7.900893 8.421318 8.772897 8.435984 39 H 9.232954 9.676711 9.953551 10.304680 10.143025 40 H 8.135361 8.303549 7.946654 7.991633 8.076163 41 H 5.778305 6.116249 5.891952 5.864628 5.767107 42 H 4.308443 5.250510 5.277287 4.279118 2.972930 43 H 4.677026 5.874026 6.294267 5.557454 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864651 3.588805 2.539609 1.475930 0.000000 26 C 6.093734 4.721153 3.028611 2.508383 1.400587 27 C 7.279502 5.973869 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209333 4.270314 2.794514 29 C 6.492416 5.521796 4.950470 3.765377 2.422025 30 C 5.132772 4.136954 3.768390 2.486258 1.400036 31 C 8.829587 7.727411 6.620470 5.705550 4.229765 32 H 6.297055 7.320486 9.048920 9.455297 10.881071 33 H 5.004223 6.457178 8.793348 8.604229 9.780471 34 H 2.955121 3.066154 4.302764 4.668349 5.993444 35 H 4.916768 5.316854 6.744192 6.290558 6.954610 36 H 1.085129 2.129934 4.480062 3.913369 4.952056 37 H 4.931858 3.482863 1.080094 2.211295 2.943435 38 H 6.288313 4.840446 2.737645 2.738091 2.162679 39 H 8.220292 6.865255 5.071066 4.653252 3.404501 40 H 6.953427 6.157561 5.889794 4.632796 3.404733 41 H 4.484237 3.744114 4.035087 2.678957 2.147580 42 H 2.758805 4.154204 6.486344 6.218794 7.371941 43 H 3.081960 4.118641 6.094783 6.157266 7.448087 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914073 13.229638 13.601021 12.716249 11.343646 33 H 11.051730 12.176293 12.170665 11.035413 9.787366 34 H 6.966157 8.225460 8.627753 7.874563 6.549001 35 H 8.135674 8.954034 8.743258 7.664283 6.696455 36 H 6.254271 7.324226 7.326281 6.256826 4.969239 37 H 2.922791 4.252808 5.282604 5.303613 4.304187 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612762 9.734908 9.782076 8.715198 7.447392 43 H 8.515115 9.743145 10.027331 9.145532 7.828125 31 32 33 34 35 31 C 0.000000 32 H 15.008783 0.000000 33 H 13.459400 4.166778 0.000000 34 H 10.014503 5.505070 6.080268 0.000000 35 H 9.845764 7.895443 7.002072 4.191046 0.000000 36 H 8.644331 6.866970 4.866052 3.964625 5.170756 37 H 6.622289 9.745365 9.771660 5.007317 7.547374 38 H 4.583020 11.782020 11.258120 6.909671 8.579304 39 H 2.675574 14.046866 13.148566 9.030540 9.908015 40 H 2.676266 13.178803 11.221699 8.456126 7.752719 41 H 4.596075 10.709186 8.915577 6.112015 5.939319 42 H 11.090701 5.195541 2.573252 4.784618 6.269207 43 H 11.391903 4.810908 3.530589 4.754606 7.325203 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591043 2.279952 0.000000 39 H 8.313203 4.706321 2.453946 0.000000 40 H 6.588381 6.321211 4.956457 4.302970 0.000000 41 H 4.192269 4.776096 4.296114 4.955309 2.475528 42 H 2.492072 7.491976 8.824295 10.689303 8.994966 43 H 3.226173 6.971184 8.516657 10.593757 9.603719 41 42 43 41 H 0.000000 42 H 6.655179 0.000000 43 H 7.230219 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257176 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7250779848 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6909343216 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000002 0.000002 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2179 405. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3327 1225. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001379 -0.000000252 -0.000000093 2 9 -0.000000253 -0.000001730 -0.000000018 3 9 -0.000001207 0.000001142 0.000000011 4 8 0.000001202 0.000000781 -0.000000091 5 1 0.000001293 0.000000758 -0.000000074 6 7 0.000000240 0.000001959 0.000000020 7 7 0.000000848 0.000001510 -0.000000035 8 7 0.000000378 0.000001764 0.000000025 9 7 0.000000095 -0.000000124 -0.000000066 10 7 -0.000001141 -0.000001931 0.000000124 11 6 0.000000797 0.000001641 -0.000000037 12 6 -0.000000210 0.000002148 0.000000015 13 6 0.000000237 0.000001793 0.000000029 14 6 0.000000325 0.000000542 -0.000000029 15 6 -0.000000209 0.000000371 0.000000323 16 6 -0.000000044 -0.000000484 -0.000000074 17 6 -0.000000289 -0.000001231 0.000000003 18 6 -0.000001334 -0.000000644 0.000000016 19 6 -0.000001715 -0.000000300 0.000000130 20 6 -0.000000826 0.000000412 0.000000117 21 6 0.000000031 0.000000716 -0.000000194 22 6 0.000000332 0.000000100 0.000000003 23 6 0.000001160 -0.000000747 -0.000000100 24 6 0.000000471 -0.000000612 -0.000000048 25 6 0.000000132 -0.000000880 -0.000000028 26 6 0.000000556 -0.000001241 -0.000000048 27 6 0.000000250 -0.000001418 -0.000000023 28 6 -0.000000526 -0.000001393 0.000000074 29 6 -0.000000989 -0.000001100 0.000000149 30 6 -0.000000647 -0.000000768 0.000000057 31 6 -0.000000816 -0.000001773 -0.000000189 32 1 0.000001160 0.000001439 -0.000000053 33 1 -0.000000657 0.000002383 0.000000111 34 1 0.000000663 -0.000000628 -0.000000086 35 1 -0.000001619 -0.000001440 0.000000155 36 1 -0.000000391 0.000000887 0.000000097 37 1 0.000001647 -0.000001068 -0.000000142 38 1 0.000001178 -0.000001278 -0.000000136 39 1 0.000000609 -0.000001766 -0.000000112 40 1 -0.000001567 -0.000001031 0.000000106 41 1 -0.000000984 -0.000000520 0.000000071 42 1 -0.000000289 0.000001930 0.000000056 43 1 0.000000727 0.000002085 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002383 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 0.000000200 RMS 0.000000055 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 22 118 DE= -1.00D-11 DEPred=-4.31D-12 R= 2.32D+00 Trust test= 2.32D+00 RLast= 3.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00110 0.00186 0.00294 0.01025 0.01098 Eigenvalues --- 0.01267 0.01450 0.01537 0.01609 0.01809 Eigenvalues --- 0.01898 0.01908 0.02010 0.02056 0.02098 Eigenvalues --- 0.02105 0.02152 0.02160 0.02192 0.02194 Eigenvalues --- 0.02207 0.02212 0.02227 0.02287 0.02409 Eigenvalues --- 0.02477 0.02537 0.02605 0.02612 0.02830 Eigenvalues --- 0.02904 0.03378 0.05005 0.05349 0.05557 Eigenvalues --- 0.05763 0.06394 0.06723 0.07059 0.07171 Eigenvalues --- 0.08191 0.08541 0.09269 0.10353 0.12429 Eigenvalues --- 0.13211 0.15598 0.15811 0.15937 0.15985 Eigenvalues --- 0.16002 0.16011 0.16023 0.16052 0.16172 Eigenvalues --- 0.16666 0.17938 0.18769 0.20636 0.21381 Eigenvalues --- 0.22018 0.22542 0.22821 0.23013 0.23868 Eigenvalues --- 0.23923 0.24418 0.24715 0.24940 0.25005 Eigenvalues --- 0.25119 0.25603 0.25994 0.26163 0.28432 Eigenvalues --- 0.29312 0.30293 0.30599 0.31686 0.32656 Eigenvalues --- 0.33311 0.33973 0.34448 0.34932 0.35129 Eigenvalues --- 0.35138 0.35251 0.35306 0.35399 0.35420 Eigenvalues --- 0.35490 0.35547 0.35610 0.35748 0.35876 Eigenvalues --- 0.36006 0.36104 0.36699 0.40764 0.41767 Eigenvalues --- 0.42506 0.42632 0.44313 0.45845 0.46685 Eigenvalues --- 0.46813 0.47975 0.48636 0.49212 0.50400 Eigenvalues --- 0.51008 0.51455 0.52414 0.53135 0.53579 Eigenvalues --- 0.56759 0.56900 0.57431 0.59458 0.63017 Eigenvalues --- 0.64945 0.67659 1.28573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-6.20966804D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34351 0.65649 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 -0.00000 0.00000 2.53807 R4 2.55200 0.00000 -0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 -0.00000 0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 -0.00000 0.00000 2.60223 R15 2.19195 0.00000 0.00000 -0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 -0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 -0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 -0.00000 -0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 -0.00000 -0.00000 -0.00000 2.97854 R22 2.77333 -0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99718 R26 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 0.00000 -0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 -0.00000 0.00000 2.79168 R33 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58413 0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 0.00000 -0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 0.00000 -0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 -0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 -0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 0.00000 -0.00000 2.61820 R40 2.04898 0.00000 -0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 0.00000 0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 -0.00000 0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 -0.00000 0.00000 1.55417 A2 1.86615 0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 0.00000 -0.00000 1.79365 A5 1.91029 -0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 0.00000 -0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 0.00000 -0.00000 0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 0.00000 -0.00000 2.12389 A12 1.92621 0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 0.00000 0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92439 A16 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 0.00000 0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 -0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 -0.00000 0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 -0.00000 0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 -0.00000 0.00000 0.00000 2.00804 A24 2.11435 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 -0.00000 0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A31 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A32 2.08312 -0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00000 2.11885 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 -0.00000 0.00000 0.00000 2.02696 A46 2.12946 -0.00000 0.00000 -0.00000 0.00000 2.12946 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 0.00000 -0.00000 1.99233 A50 2.19525 0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 0.00000 -0.00000 1.93177 A53 2.10238 0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 -0.00000 0.00000 2.24898 A55 1.99704 0.00000 0.00000 -0.00000 0.00000 1.99704 A56 2.07819 -0.00000 0.00000 -0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 -0.00000 0.00000 2.08788 A60 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 -0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 0.00000 -0.00000 0.00000 -0.00000 2.07312 A64 2.08860 0.00000 -0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 0.00000 -0.00000 2.09245 A69 2.09371 0.00000 -0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 -0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 0.00000 -0.00000 2.10770 A74 2.07990 0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 -0.00000 0.00000 0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 0.00000 0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84933 -0.00000 0.00000 -0.00001 -0.00001 -0.84934 D6 1.68033 0.00000 0.00000 -0.00001 -0.00001 1.68032 D7 2.90252 0.00000 -0.00000 -0.00001 -0.00001 2.90251 D8 -0.00796 -0.00000 -0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 -0.00000 0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 0.00000 -0.00000 0.00000 0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 0.00000 0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 -0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 -0.00000 0.00000 -0.00001 -0.00000 0.01966 D20 -0.84168 0.00000 0.00000 0.00001 0.00001 -0.84167 D21 -2.99534 -0.00000 0.00000 0.00001 0.00001 -2.99532 D22 1.21490 0.00000 0.00000 0.00001 0.00002 1.21492 D23 2.27159 0.00000 0.00000 0.00002 0.00002 2.27161 D24 0.11793 0.00000 -0.00000 0.00002 0.00002 0.11795 D25 -1.95501 0.00000 -0.00000 0.00002 0.00002 -1.95499 D26 -0.00365 -0.00000 -0.00000 0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 0.00000 -0.00000 -3.13483 D30 1.17678 -0.00000 -0.00000 0.00000 0.00000 1.17678 D31 -1.31005 -0.00000 -0.00000 -0.00000 -0.00000 -1.31005 D32 -2.61581 -0.00000 -0.00000 -0.00000 -0.00000 -2.61581 D33 -2.99542 0.00000 -0.00000 0.00000 -0.00000 -2.99542 D34 0.80094 0.00000 -0.00000 -0.00000 -0.00000 0.80093 D35 -0.50482 0.00000 -0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89807 -0.00000 -0.00000 0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 -0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 -0.00000 -0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 0.00000 -0.00000 0.00000 0.00000 -0.03307 D40 -2.58385 0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 0.00000 -0.00000 0.00000 0.00000 2.44362 D42 -0.10716 0.00000 0.00000 0.00000 0.00001 -0.10716 D43 0.08074 -0.00000 0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 -0.00000 -0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 -0.00000 0.00000 -0.00000 0.19780 D47 -2.87879 -0.00000 -0.00000 -0.00001 -0.00001 -2.87880 D48 0.27920 -0.00000 -0.00000 -0.00000 -0.00001 0.27920 D49 -0.25759 -0.00000 -0.00000 -0.00000 -0.00001 -0.25760 D50 2.90040 -0.00000 -0.00000 -0.00000 -0.00001 2.90039 D51 2.30481 0.00000 -0.00000 -0.00001 -0.00001 2.30480 D52 -0.82038 0.00000 -0.00000 -0.00001 -0.00001 -0.82038 D53 0.02712 0.00000 0.00000 0.00001 0.00001 0.02713 D54 3.06911 -0.00000 0.00000 0.00001 0.00001 3.06912 D55 -2.54458 0.00000 0.00001 0.00001 0.00001 -2.54456 D56 0.49741 0.00000 0.00000 0.00000 0.00001 0.49742 D57 1.18259 0.00000 0.00001 0.00001 0.00002 1.18261 D58 -2.05860 -0.00000 0.00000 0.00001 0.00001 -2.05859 D59 -0.23421 -0.00000 0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 -0.00000 -0.00000 0.00000 0.00000 -2.57215 D61 2.28111 -0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D64 -0.20668 -0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 -0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84725 -0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46481 0.00000 0.00000 0.00000 0.00001 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48589 0.00000 0.00000 0.00000 0.00001 -2.48588 D71 -0.25182 0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70799 -0.00000 -0.00000 -0.00000 -0.00000 2.70798 D73 2.79025 -0.00000 -0.00000 -0.00001 -0.00001 2.79024 D74 -0.24871 -0.00000 -0.00000 -0.00000 -0.00000 -0.24872 D75 -0.05479 -0.00000 -0.00000 0.00000 -0.00000 -0.05479 D76 3.07014 -0.00000 -0.00001 0.00000 -0.00000 3.07014 D77 1.28102 -0.00000 -0.00000 0.00000 -0.00000 1.28102 D78 -1.87724 -0.00000 -0.00001 0.00000 -0.00000 -1.87724 D79 -2.67222 -0.00000 -0.00000 0.00000 0.00000 -2.67222 D80 0.45270 -0.00000 -0.00000 0.00000 0.00000 0.45270 D81 0.00751 0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 0.00000 0.00000 -0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 0.00000 -0.00000 0.00000 -0.00000 0.00956 D85 -2.95255 -0.00000 -0.00000 -0.00000 -0.00000 -2.95255 D86 0.18961 -0.00000 -0.00000 -0.00000 -0.00000 0.18961 D87 0.19959 -0.00000 -0.00000 -0.00000 -0.00000 0.19958 D88 -2.94144 -0.00000 -0.00000 -0.00000 -0.00000 -2.94144 D89 -3.13207 -0.00000 -0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 0.00000 -0.00000 0.02179 D91 0.00896 0.00000 -0.00000 0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 -0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 -0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 -0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 0.00000 -0.00000 0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 -0.00000 0.00000 -0.00437 D105 0.00335 0.00000 -0.00000 0.00000 0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 -0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 -0.00000 0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 -0.00000 0.00149 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 0.000009 0.000004 NO Predicted change in Energy=-1.033164D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721790 5.243772 7.310617 2 9 0 -1.084177 8.017436 3.886576 3 9 0 3.937974 9.708414 4.055851 4 8 0 3.114099 5.633793 4.849463 5 1 0 3.284143 5.418553 3.910721 6 7 0 5.213048 7.482199 0.928344 7 7 0 4.354772 6.046532 2.436338 8 7 0 4.959650 7.083867 3.063292 9 7 0 2.065424 7.505621 8.473205 10 7 0 -0.534343 9.408714 15.377016 11 6 0 4.530800 6.334509 1.159234 12 6 0 5.460307 7.926981 2.149624 13 6 0 4.959977 7.156852 4.514399 14 6 0 3.561061 6.918545 5.052950 15 6 0 2.448738 8.030806 4.953216 16 6 0 1.090564 7.559628 4.613999 17 6 0 0.150182 8.435691 4.211086 18 6 0 0.392179 9.854504 4.357281 19 6 0 1.681684 10.263479 4.334102 20 6 0 2.691148 9.395236 4.469473 21 6 0 3.116193 7.540182 6.305733 22 6 0 2.334973 6.873599 7.367694 23 6 0 1.062585 5.467384 8.877200 24 6 0 1.343711 6.721206 9.345025 25 6 0 0.941886 7.282065 10.649764 26 6 0 0.408180 6.470603 11.658888 27 6 0 0.024737 7.012436 12.875021 28 6 0 0.177403 8.385440 13.100772 29 6 0 0.716121 9.205947 12.103694 30 6 0 1.093962 8.652881 10.890255 31 6 0 -0.216149 8.951367 14.359655 32 1 0 4.154103 5.693277 0.375761 33 1 0 5.983931 8.833295 2.413909 34 1 0 0.855412 6.507562 4.707199 35 1 0 -0.445386 10.491024 4.637745 36 1 0 3.761019 8.313044 6.711182 37 1 0 0.503645 4.675716 9.354118 38 1 0 0.298319 5.402912 11.505210 39 1 0 -0.386210 6.376952 13.651023 40 1 0 0.834999 10.268811 12.280755 41 1 0 1.511543 9.282075 10.113526 42 1 0 5.357476 8.124363 4.806940 43 1 0 5.603528 6.368723 4.913141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224052 0.000000 3 F 5.952982 5.301892 0.000000 4 O 2.854456 4.922848 4.232154 0.000000 5 H 3.745769 5.083011 4.341827 0.977998 0.000000 6 N 7.611363 6.978012 4.045138 4.816364 4.107783 7 N 5.597823 5.964044 4.025658 2.744594 1.927281 8 N 5.648846 6.170672 2.986175 2.949438 2.509728 9 N 2.566253 5.587406 5.279371 4.211290 5.163079 10 N 9.354340 11.587414 12.176215 11.763951 12.727063 11 C 6.849800 6.465184 4.486097 4.014453 3.156550 12 C 6.914620 6.771666 3.020713 4.248827 3.758904 13 C 4.686637 6.137309 2.786615 2.416452 2.488881 14 C 3.359293 4.913881 2.986576 1.375416 1.905609 15 C 3.722010 3.690445 2.416082 2.489808 2.934036 16 C 3.610179 2.338424 3.610616 2.803388 3.144932 17 C 4.718622 1.343088 3.998911 4.128312 4.360625 18 C 5.634617 2.403332 3.561582 5.046335 5.314183 19 C 5.835984 3.590957 2.340164 4.873541 5.120590 20 C 5.123125 4.060934 1.350458 3.804173 4.059293 21 C 2.868389 4.870647 3.230870 2.398968 3.203998 22 C 1.742294 5.011699 4.644791 2.913013 3.868946 23 C 1.714274 6.001473 7.035595 4.523170 5.440921 24 C 2.542552 6.113061 6.605223 4.952456 5.915559 25 C 3.989084 7.098338 7.638285 6.409275 7.373842 26 C 4.705119 8.064034 8.986047 7.374993 8.331390 27 C 6.080357 9.112181 10.017957 8.709443 9.670722 28 C 6.766173 9.307438 9.884470 9.180405 10.144520 29 C 6.299507 8.495567 8.683351 8.434125 9.384237 30 C 4.982971 7.362037 7.477408 7.048902 7.998229 31 C 8.197000 10.550407 11.135450 10.608516 11.572081 32 H 7.362774 6.720649 5.450789 4.593382 3.650787 33 H 7.418105 7.265847 2.765456 4.940109 4.603235 34 H 3.020855 2.591360 4.491313 2.425980 2.778318 35 H 6.274915 2.662882 4.490537 6.025567 6.337816 36 H 3.733391 5.616201 3.004855 3.326092 4.055622 37 H 2.445907 6.601687 8.074298 5.293798 6.157397 38 H 4.432404 8.172552 9.342236 7.230553 8.160371 39 H 6.777058 9.925863 11.039227 9.501153 10.452919 40 H 7.123180 8.900234 8.808606 9.049961 9.979017 41 H 4.920203 6.863816 6.539477 6.602160 7.519555 42 H 5.271093 6.507948 2.255734 3.352236 3.524674 43 H 4.699074 6.964014 3.829171 2.596427 2.699484 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175146 6.619201 6.149926 0.000000 10 N 15.668697 14.236182 13.682715 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402978 12 C 1.323061 2.200114 1.340256 7.189607 14.597783 13 C 3.609666 2.432576 1.452942 4.916525 12.379615 14 C 4.478742 2.870025 2.437647 3.778854 11.382426 15 C 4.913448 3.728939 3.282254 3.579536 10.929456 16 C 5.530363 4.205559 4.195339 3.980797 11.040923 17 C 6.108858 5.151348 5.125997 4.764330 11.229129 18 C 6.373870 5.821754 5.496602 5.025718 11.067598 19 C 5.639613 5.341306 4.740248 4.988508 11.295457 20 C 4.749661 4.256184 3.530704 4.471247 11.374465 21 C 5.772043 4.328660 3.757657 2.408992 9.955199 22 C 7.079472 5.392764 5.045892 1.301639 8.877445 23 C 9.190763 7.256626 7.183430 2.307229 7.767359 24 C 9.294697 7.566481 7.257184 1.377042 6.865472 25 C 10.620211 8.979683 8.586983 2.459618 5.389694 26 C 11.800621 10.040461 9.745576 3.737151 4.831700 27 C 13.033124 11.342322 10.983101 4.876845 3.509231 28 C 13.203846 11.689784 11.194418 5.074749 2.595180 29 C 12.168899 10.801827 10.209782 4.229915 3.509901 30 C 10.843294 9.428396 8.869425 2.846414 4.832565 31 C 14.561413 13.095683 12.565202 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556622 16.150036 33 H 2.150959 3.228113 2.128696 7.337062 14.521059 34 H 5.849671 4.197009 4.458625 4.079590 11.144196 35 H 7.404766 6.902262 6.580428 5.470609 10.794037 36 H 6.019959 4.874825 4.031712 2.575208 9.733823 37 H 10.052287 8.035297 8.076489 3.350153 7.730071 38 H 11.846859 9.955576 9.788749 4.091100 5.632997 39 H 13.944168 12.180118 11.881836 5.839024 3.491787 40 H 12.482377 11.275150 10.588590 4.862777 3.493093 41 H 10.065200 8.802949 8.150299 2.480570 5.648541 42 H 3.934049 3.307953 2.069108 4.966080 12.169207 43 H 4.155828 2.792446 2.085175 5.146336 12.506306 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612946 1.517824 0.000000 15 C 4.648301 4.115879 2.694935 1.576178 0.000000 16 C 5.027081 5.030183 3.891594 2.589793 1.477063 17 C 5.737471 5.718902 4.986136 3.826822 2.449091 18 C 6.304447 5.854487 5.307239 4.375572 2.812551 19 C 5.799487 4.950673 4.520048 3.903509 2.440594 20 C 4.869297 3.899450 3.187469 2.689087 1.467800 21 C 5.471857 4.787247 2.599107 1.467586 1.586037 22 C 6.607363 6.172972 3.887437 2.619800 2.679883 23 C 8.505729 8.405347 6.089170 4.793031 4.887761 24 C 8.792852 8.376995 6.049968 4.835028 4.714247 25 C 10.190600 9.648027 7.335082 6.190037 5.939855 26 C 11.280836 10.866054 8.499030 7.333467 7.180818 27 C 12.570753 12.058853 9.709657 8.584824 8.346727 28 C 12.874731 12.167452 9.904960 8.852591 8.465660 29 C 11.940609 11.100747 8.933448 7.939704 7.450655 30 C 10.577309 9.797476 7.604979 6.570284 6.121342 31 C 14.269989 13.503940 11.266838 10.247656 9.819886 32 H 1.080236 3.137227 4.463162 4.871250 5.415294 33 H 3.151148 1.079554 2.875935 4.062155 4.426021 34 H 5.111407 5.455364 4.160072 2.758440 2.217991 35 H 7.357926 6.902338 6.352154 5.383923 3.811580 36 H 5.944013 4.883077 2.756834 2.175855 2.211829 37 H 9.280393 9.329735 7.031202 5.733945 5.865829 38 H 11.216995 10.979254 8.583635 7.387442 7.379618 39 H 13.424738 12.994866 10.614511 9.476347 9.296452 40 H 12.362277 11.380574 9.328237 8.420028 7.829792 41 H 9.898657 8.991816 6.910752 5.949474 5.391921 42 H 4.146412 2.666620 1.086123 2.177527 2.913916 43 H 3.904323 3.175800 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781829 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338353 0.000000 21 C 2.639227 3.739880 4.070971 3.655337 2.644568 22 C 3.098714 4.144588 4.660775 4.595731 3.858134 23 C 4.749016 5.604993 6.334503 6.635175 6.124401 24 C 4.811408 5.542680 5.966620 6.145833 5.721628 25 C 6.043973 6.588947 6.820188 7.023084 6.761760 26 C 7.161152 7.707003 8.047640 8.346269 8.090310 27 C 8.347448 8.780954 8.986893 9.287736 9.134589 28 C 8.575613 8.889869 8.868647 9.090896 9.046431 29 C 7.677637 7.950274 7.780263 7.900459 7.887832 30 C 6.370762 6.749014 6.679532 6.776620 6.657968 31 C 9.930874 10.168264 10.061472 10.287620 10.318193 32 H 5.552585 6.185623 6.878981 6.532080 5.709923 33 H 5.514315 6.117235 6.007267 4.923607 3.922186 34 H 1.082048 2.112146 3.396918 3.863786 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478095 4.393594 4.389309 3.711919 2.709432 37 H 5.579440 6.380683 7.197266 7.603382 7.135740 38 H 7.264150 7.900882 8.421304 8.772889 8.435987 39 H 9.232952 9.676701 9.953537 10.304673 10.143029 40 H 8.135363 8.303545 7.946646 7.991632 8.076171 41 H 5.778309 6.116246 5.891945 5.864626 5.767114 42 H 4.308444 5.250512 5.277287 4.279116 2.972928 43 H 4.677028 5.874029 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093735 4.721153 3.028611 2.508383 1.400587 27 C 7.279502 5.973869 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209333 4.270314 2.794514 29 C 6.492416 5.521796 4.950470 3.765377 2.422025 30 C 5.132773 4.136954 3.768390 2.486258 1.400036 31 C 8.829587 7.727411 6.620469 5.705550 4.229765 32 H 6.297054 7.320486 9.048922 9.455297 10.881072 33 H 5.004234 6.457189 8.793357 8.604239 9.780482 34 H 2.955122 3.066156 4.302766 4.668352 5.993447 35 H 4.916757 5.316839 6.744176 6.290539 6.954589 36 H 1.085129 2.129933 4.480062 3.913369 4.952055 37 H 4.931858 3.482863 1.080094 2.211295 2.943435 38 H 6.288314 4.840446 2.737644 2.738091 2.162679 39 H 8.220293 6.865255 5.071066 4.653252 3.404501 40 H 6.953427 6.157561 5.889794 4.632796 3.404733 41 H 4.484237 3.744114 4.035087 2.678957 2.147580 42 H 2.758804 4.154202 6.486343 6.218792 7.371939 43 H 3.081958 4.118638 6.094780 6.157262 7.448083 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914073 13.229639 13.601021 12.716249 11.343646 33 H 11.051740 12.176304 12.170677 11.035426 9.787379 34 H 6.966158 8.225462 8.627756 7.874568 6.549006 35 H 8.135650 8.954010 8.743236 7.664263 6.696435 36 H 6.254272 7.324226 7.326281 6.256826 4.969239 37 H 2.922790 4.252808 5.282604 5.303613 4.304188 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612761 9.734907 9.782074 8.715195 7.447389 43 H 8.515112 9.743141 10.027326 9.145526 7.828119 31 32 33 34 35 31 C 0.000000 32 H 15.008783 0.000000 33 H 13.459413 4.166778 0.000000 34 H 10.014507 5.505069 6.080290 0.000000 35 H 9.845742 7.895453 7.002117 4.191046 0.000000 36 H 8.644331 6.866969 4.866062 3.964627 5.170743 37 H 6.622289 9.745366 9.771668 5.007319 7.547359 38 H 4.583020 11.782021 11.258129 6.909671 8.579280 39 H 2.675574 14.046866 13.148576 9.030541 9.907990 40 H 2.676266 13.178803 11.221713 8.456132 7.752700 41 H 4.596074 10.709186 8.915591 6.112021 5.939302 42 H 11.090699 5.195540 2.573252 4.784619 6.269204 43 H 11.391897 4.810913 3.530578 4.754608 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591044 2.279950 0.000000 39 H 8.313204 4.706320 2.453946 0.000000 40 H 6.588381 6.321212 4.956457 4.302970 0.000000 41 H 4.192268 4.776097 4.296114 4.955309 2.475528 42 H 2.492070 7.491974 8.824295 10.689302 8.994963 43 H 3.226170 6.971180 8.516654 10.593754 9.603712 41 42 43 41 H 0.000000 42 H 6.655175 0.000000 43 H 7.230212 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257175 0.0643488 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7249662606 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6908226016 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000005 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2680. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3327 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2680. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2502 1729. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001343 -0.000000355 -0.000000079 2 9 -0.000000181 -0.000001732 0.000000003 3 9 -0.000001088 0.000001231 0.000000174 4 8 0.000001180 0.000000762 -0.000000118 5 1 0.000001297 0.000000750 -0.000000053 6 7 0.000000145 0.000002088 -0.000000065 7 7 0.000001139 0.000001460 -0.000000055 8 7 0.000000444 0.000001791 0.000000082 9 7 0.000000031 -0.000000120 0.000000023 10 7 -0.000001138 -0.000001933 0.000000021 11 6 0.000000709 0.000001587 0.000000009 12 6 -0.000000362 0.000002098 0.000000038 13 6 0.000000319 0.000001798 -0.000000091 14 6 0.000000267 0.000000514 0.000000035 15 6 -0.000000233 0.000000537 -0.000000120 16 6 0.000000094 -0.000000512 0.000000062 17 6 -0.000000507 -0.000001031 0.000000005 18 6 -0.000001343 -0.000001038 0.000000058 19 6 -0.000001402 0.000000068 0.000000074 20 6 -0.000001221 0.000000134 0.000000161 21 6 0.000000171 0.000000604 -0.000000051 22 6 0.000000340 0.000000094 0.000000040 23 6 0.000001201 -0.000000706 -0.000000170 24 6 0.000000506 -0.000000569 -0.000000033 25 6 0.000000131 -0.000000866 -0.000000024 26 6 0.000000631 -0.000001239 -0.000000124 27 6 0.000000246 -0.000001584 -0.000000023 28 6 -0.000000505 -0.000001458 -0.000000074 29 6 -0.000000954 -0.000000971 -0.000000005 30 6 -0.000000667 -0.000000853 0.000000013 31 6 -0.000000910 -0.000001651 0.000000208 32 1 0.000001175 0.000001438 -0.000000066 33 1 -0.000000700 0.000002414 0.000000121 34 1 0.000000657 -0.000000640 -0.000000050 35 1 -0.000001654 -0.000001409 0.000000061 36 1 -0.000000417 0.000000911 0.000000079 37 1 0.000001645 -0.000001049 -0.000000161 38 1 0.000001209 -0.000001261 -0.000000103 39 1 0.000000623 -0.000001767 -0.000000075 40 1 -0.000001607 -0.000001005 0.000000116 41 1 -0.000001015 -0.000000517 0.000000077 42 1 -0.000000303 0.000001911 0.000000067 43 1 0.000000708 0.000002073 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002414 RMS 0.000000904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000056 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 22 119 DE= 8.19D-12 DEPred=-1.03D-11 R=-7.92D-01 Trust test=-7.92D-01 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00138 0.00212 0.00334 0.01016 0.01098 Eigenvalues --- 0.01272 0.01404 0.01514 0.01612 0.01809 Eigenvalues --- 0.01895 0.01906 0.01991 0.02055 0.02098 Eigenvalues --- 0.02106 0.02152 0.02160 0.02179 0.02193 Eigenvalues --- 0.02206 0.02212 0.02228 0.02284 0.02386 Eigenvalues --- 0.02478 0.02538 0.02565 0.02613 0.02769 Eigenvalues --- 0.02866 0.03383 0.04689 0.05363 0.05614 Eigenvalues --- 0.05766 0.06384 0.06744 0.07106 0.07171 Eigenvalues --- 0.08175 0.08556 0.09216 0.10354 0.12486 Eigenvalues --- 0.13115 0.15435 0.15706 0.15894 0.15973 Eigenvalues --- 0.16001 0.16003 0.16011 0.16033 0.16173 Eigenvalues --- 0.16665 0.17844 0.18721 0.20612 0.21378 Eigenvalues --- 0.22003 0.22385 0.22812 0.23013 0.23865 Eigenvalues --- 0.23928 0.24420 0.24595 0.24936 0.25006 Eigenvalues --- 0.25138 0.25612 0.25976 0.26023 0.28223 Eigenvalues --- 0.29097 0.30165 0.30532 0.31680 0.32632 Eigenvalues --- 0.33258 0.33849 0.34264 0.34929 0.35057 Eigenvalues --- 0.35133 0.35243 0.35307 0.35399 0.35420 Eigenvalues --- 0.35461 0.35535 0.35610 0.35744 0.35873 Eigenvalues --- 0.36002 0.36106 0.36568 0.40515 0.41824 Eigenvalues --- 0.42390 0.42579 0.44363 0.45842 0.46535 Eigenvalues --- 0.46687 0.47929 0.48387 0.49122 0.50226 Eigenvalues --- 0.50528 0.51261 0.52381 0.53145 0.53595 Eigenvalues --- 0.56734 0.56797 0.57449 0.59467 0.63113 Eigenvalues --- 0.64968 0.67342 1.28371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-5.84368686D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38373897D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 -0.00000 0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97854 0.00000 0.00000 0.00001 0.00001 2.97855 R22 2.77334 0.00000 0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 0.00000 -0.00001 -0.00001 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99718 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58414 R35 2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86616 A3 1.79420 -0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 -0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 -0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 -0.00000 0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 -0.00000 0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89003 A17 1.90531 0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 0.00000 0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 0.00000 0.00000 -0.00000 -0.00000 2.00804 A24 2.11435 -0.00000 0.00000 -0.00000 -0.00000 2.11435 A25 2.11269 -0.00000 0.00000 0.00001 0.00001 2.11270 A26 2.02454 -0.00000 0.00000 -0.00000 -0.00000 2.02453 A27 2.16552 0.00000 0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00001 0.00001 2.07616 A30 2.09335 -0.00000 0.00000 -0.00001 -0.00001 2.09335 A31 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08389 A37 2.04220 0.00000 0.00000 0.00001 0.00001 2.04221 A38 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 0.00000 -0.00000 -0.00000 2.16625 A40 2.11885 -0.00000 0.00000 -0.00001 -0.00001 2.11884 A41 2.05895 -0.00000 0.00000 -0.00000 -0.00000 2.05894 A42 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11174 A43 2.10810 0.00000 0.00000 0.00001 0.00001 2.10811 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19299 A45 2.02696 -0.00000 0.00000 -0.00000 -0.00000 2.02696 A46 2.12946 0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 -0.00000 0.00000 -0.00001 -0.00001 1.92664 A48 1.94660 -0.00000 0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 -0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 -0.00000 0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 0.00000 0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00000 0.00000 3.13246 D3 -0.00769 -0.00000 0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84934 0.00000 0.00000 0.00002 0.00002 -0.84931 D6 1.68032 -0.00000 0.00000 0.00002 0.00002 1.68034 D7 2.90251 0.00000 0.00000 0.00001 0.00001 2.90253 D8 -0.00796 -0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 -0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00073 D13 3.11801 -0.00000 0.00000 -0.00001 -0.00001 3.11800 D14 0.00550 0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13526 D18 -3.11981 0.00000 0.00000 0.00001 0.00001 -3.11980 D19 0.01966 0.00000 0.00000 0.00001 0.00001 0.01968 D20 -0.84167 -0.00000 0.00000 -0.00004 -0.00004 -0.84171 D21 -2.99532 -0.00000 0.00000 -0.00004 -0.00004 -2.99537 D22 1.21492 -0.00000 0.00000 -0.00004 -0.00004 1.21487 D23 2.27161 -0.00000 0.00000 -0.00006 -0.00006 2.27155 D24 0.11795 -0.00000 0.00000 -0.00006 -0.00006 0.11789 D25 -1.95499 -0.00000 0.00000 -0.00006 -0.00006 -1.95505 D26 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 0.00000 -0.00000 -0.00000 -3.13043 D28 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13483 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D30 1.17678 -0.00000 0.00000 0.00000 0.00000 1.17678 D31 -1.31005 -0.00000 0.00000 0.00001 0.00001 -1.31005 D32 -2.61581 0.00000 0.00000 0.00001 0.00001 -2.61581 D33 -2.99542 -0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 0.00001 0.00001 0.80094 D35 -0.50483 0.00000 0.00000 0.00001 0.00001 -0.50482 D36 -0.89807 -0.00000 0.00000 0.00000 0.00000 -0.89806 D37 2.89829 -0.00000 0.00000 0.00001 0.00001 2.89830 D38 1.59253 0.00000 0.00000 0.00001 0.00001 1.59254 D39 -0.03307 -0.00000 0.00000 -0.00001 -0.00001 -0.03308 D40 -2.58384 -0.00000 0.00000 -0.00001 -0.00001 -2.58385 D41 2.44362 -0.00000 0.00000 -0.00002 -0.00002 2.44360 D42 -0.10716 -0.00000 0.00000 -0.00002 -0.00002 -0.10717 D43 0.08074 -0.00000 0.00000 0.00001 0.00001 0.08075 D44 2.67714 -0.00000 0.00000 0.00001 0.00001 2.67715 D45 -2.39860 -0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 0.00000 0.00000 0.19781 D47 -2.87880 0.00000 0.00000 0.00002 0.00002 -2.87878 D48 0.27920 0.00000 0.00000 0.00002 0.00002 0.27921 D49 -0.25760 0.00000 0.00000 0.00002 0.00002 -0.25758 D50 2.90039 0.00000 0.00000 0.00002 0.00002 2.90041 D51 2.30480 0.00000 0.00000 0.00003 0.00003 2.30483 D52 -0.82038 0.00000 0.00000 0.00002 0.00002 -0.82036 D53 0.02713 -0.00000 0.00000 -0.00004 -0.00004 0.02709 D54 3.06912 -0.00000 0.00000 -0.00002 -0.00002 3.06909 D55 -2.54456 -0.00000 0.00000 -0.00004 -0.00004 -2.54460 D56 0.49742 -0.00000 0.00000 -0.00002 -0.00002 0.49740 D57 1.18261 -0.00000 0.00000 -0.00005 -0.00005 1.18256 D58 -2.05859 -0.00000 0.00000 -0.00003 -0.00003 -2.05862 D59 -0.23421 -0.00000 0.00000 -0.00001 -0.00001 -0.23422 D60 -2.57215 0.00000 0.00000 -0.00001 -0.00001 -2.57215 D61 2.28111 -0.00000 0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 0.00000 0.00000 0.00000 -0.05683 D63 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 0.00000 -0.00001 -0.00001 -0.20669 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 -0.00000 0.00000 -0.00001 -0.00001 -2.84725 D68 0.46482 -0.00000 0.00000 -0.00001 -0.00001 0.46481 D69 0.48524 -0.00000 0.00000 -0.00001 -0.00001 0.48524 D70 -2.48588 -0.00000 0.00000 -0.00001 -0.00001 -2.48589 D71 -0.25182 0.00000 0.00000 0.00001 0.00001 -0.25182 D72 2.70798 0.00000 0.00000 0.00001 0.00001 2.70799 D73 2.79024 0.00000 0.00000 0.00003 0.00003 2.79027 D74 -0.24872 0.00000 0.00000 0.00001 0.00001 -0.24871 D75 -0.05479 -0.00000 0.00000 -0.00002 -0.00002 -0.05481 D76 3.07014 -0.00000 0.00000 -0.00002 -0.00002 3.07012 D77 1.28102 0.00000 0.00000 -0.00002 -0.00002 1.28100 D78 -1.87724 0.00000 0.00000 -0.00001 -0.00001 -1.87725 D79 -2.67222 -0.00000 0.00000 -0.00002 -0.00002 -2.67225 D80 0.45270 -0.00000 0.00000 -0.00002 -0.00002 0.45268 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13899 D83 -3.12191 0.00000 0.00000 -0.00000 -0.00000 -3.12192 D84 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00956 D85 -2.95255 -0.00000 0.00000 -0.00001 -0.00001 -2.95257 D86 0.18961 -0.00000 0.00000 -0.00001 -0.00001 0.18959 D87 0.19958 0.00000 0.00000 -0.00001 -0.00001 0.19957 D88 -2.94144 -0.00000 0.00000 -0.00001 -0.00001 -2.94146 D89 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 -0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.602609D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721760 5.243781 7.310611 2 9 0 -1.084155 8.017408 3.886497 3 9 0 3.937988 9.708433 4.055925 4 8 0 3.114103 5.633795 4.849471 5 1 0 3.284166 5.418545 3.910735 6 7 0 5.213002 7.482222 0.928353 7 7 0 4.354813 6.046510 2.436353 8 7 0 4.959651 7.083872 3.063303 9 7 0 2.065422 7.505619 8.473212 10 7 0 -0.534301 9.408707 15.377040 11 6 0 4.530812 6.334498 1.159248 12 6 0 5.460253 7.927013 2.149631 13 6 0 4.959979 7.156856 4.514410 14 6 0 3.561063 6.918548 5.052959 15 6 0 2.448733 8.030808 4.953215 16 6 0 1.090570 7.559621 4.613977 17 6 0 0.150194 8.435674 4.211029 18 6 0 0.392179 9.854488 4.357212 19 6 0 1.681682 10.263480 4.334070 20 6 0 2.691145 9.395239 4.469482 21 6 0 3.116183 7.540184 6.305738 22 6 0 2.334961 6.873601 7.367696 23 6 0 1.062559 5.467393 8.877195 24 6 0 1.343701 6.721208 9.345028 25 6 0 0.941886 7.282064 10.649771 26 6 0 0.408156 6.470607 11.658886 27 6 0 0.024724 7.012438 12.875023 28 6 0 0.177424 8.385436 13.100787 29 6 0 0.716165 9.205938 12.103719 30 6 0 1.093996 8.652874 10.890276 31 6 0 -0.216117 8.951362 14.359676 32 1 0 4.154137 5.693250 0.375778 33 1 0 5.983837 8.833352 2.413912 34 1 0 0.855420 6.507554 4.707186 35 1 0 -0.445401 10.491006 4.637635 36 1 0 3.761002 8.313052 6.711187 37 1 0 0.503611 4.675727 9.354109 38 1 0 0.298268 5.402920 11.505198 39 1 0 -0.386242 6.376957 13.651018 40 1 0 0.835070 10.268798 12.280790 41 1 0 1.511594 9.282065 10.113554 42 1 0 5.357478 8.124366 4.806953 43 1 0 5.603530 6.368726 4.913150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224053 0.000000 3 F 5.952963 5.301905 0.000000 4 O 2.854460 4.922834 4.232160 0.000000 5 H 3.745773 5.083001 4.341855 0.977998 0.000000 6 N 7.611347 6.977910 4.045168 4.816350 4.107770 7 N 5.597833 5.964037 4.025722 2.744601 1.927285 8 N 5.648849 6.170634 2.986204 2.949435 2.509722 9 N 2.566253 5.587461 5.279329 4.211289 5.163081 10 N 9.354341 11.587520 12.176159 11.763950 12.727067 11 C 6.849795 6.465131 4.486158 4.014448 3.156545 12 C 6.914606 6.771570 3.020713 4.248812 3.758890 13 C 4.686646 6.137294 2.786614 2.416451 2.488875 14 C 3.359296 4.913876 2.986571 1.375416 1.905612 15 C 3.722006 3.690442 2.416079 2.489809 2.934047 16 C 3.610173 2.338424 3.610624 2.803381 3.144935 17 C 4.718624 1.343088 3.998920 4.128303 4.360622 18 C 5.634623 2.403330 3.561583 5.046329 5.314181 19 C 5.835990 3.590963 2.340163 4.873546 5.120602 20 C 5.123117 4.060933 1.350459 3.804175 4.059306 21 C 2.868389 4.870658 3.230839 2.398966 3.203999 22 C 1.742294 5.011726 4.644760 2.913011 3.868948 23 C 1.714274 6.001502 7.035564 4.523172 5.440924 24 C 2.542553 6.113115 6.605183 4.952456 5.915562 25 C 3.989084 7.098412 7.638239 6.409274 7.373845 26 C 4.705120 8.064094 8.986003 7.374994 8.331393 27 C 6.080358 9.112254 10.017910 8.709443 9.670725 28 C 6.766174 9.307533 9.884417 9.180405 10.144523 29 C 6.299508 8.495675 8.683296 8.434123 9.384240 30 C 4.982971 7.362138 7.477355 7.048900 7.998232 31 C 8.197002 10.550509 11.135395 10.608516 11.572084 32 H 7.362771 6.720607 5.450862 4.593380 3.650785 33 H 7.418085 7.265726 2.765406 4.940090 4.603217 34 H 3.020843 2.591358 4.491325 2.425974 2.778324 35 H 6.274931 2.662875 4.490536 6.025566 6.337816 36 H 3.733395 5.616211 3.004801 3.326091 4.055622 37 H 2.445906 6.601712 8.074269 5.293800 6.157401 38 H 4.432405 8.172591 9.342198 7.230555 8.160374 39 H 6.777059 9.925927 11.039181 9.501154 10.452921 40 H 7.123180 8.900356 8.808548 9.049958 9.979020 41 H 4.920203 6.863928 6.539422 6.602157 7.519559 42 H 5.271102 6.507943 2.255717 3.352236 3.524670 43 H 4.699090 6.964000 3.829165 2.596425 2.699468 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175127 6.619212 6.149922 0.000000 10 N 15.668675 14.236193 13.682707 7.618605 0.000000 11 C 1.354978 1.320950 2.090667 7.806646 15.402978 12 C 1.323061 2.200114 1.340256 7.189585 14.597755 13 C 3.609666 2.432574 1.452942 4.916523 12.379607 14 C 4.478728 2.870038 2.437645 3.778852 11.382423 15 C 4.913415 3.728964 3.282250 3.579543 10.929466 16 C 5.530304 4.205572 4.195320 3.980822 11.040962 17 C 6.108769 5.151350 5.125965 4.764378 11.229208 18 C 6.373779 5.821758 5.496573 5.025772 11.067687 19 C 5.639551 5.341330 4.740236 4.988542 11.295503 20 C 4.749631 4.256219 3.530705 4.471246 11.374467 21 C 5.772025 4.328672 3.757656 2.408991 9.955196 22 C 7.079454 5.392775 5.045890 1.301639 8.877445 23 C 9.190746 7.256636 7.183431 2.307228 7.767361 24 C 9.294679 7.566492 7.257182 1.377042 6.865472 25 C 10.620191 8.979694 8.586979 2.459618 5.389695 26 C 11.800604 10.040472 9.745576 3.737152 4.831700 27 C 13.033106 11.342333 10.983099 4.876845 3.509231 28 C 13.203825 11.689795 11.194412 5.074748 2.595181 29 C 12.168876 10.801838 10.209773 4.229913 3.509902 30 C 10.843272 9.428408 8.869417 2.846412 4.832565 31 C 14.561392 13.095693 12.565195 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556626 16.150044 33 H 2.150959 3.228113 2.128696 7.337027 14.521013 34 H 5.849622 4.197023 4.458610 4.079607 11.144227 35 H 7.404667 6.902264 6.580401 5.470687 10.794169 36 H 6.019946 4.874836 4.031712 2.575203 9.733812 37 H 10.052270 8.035306 8.076490 3.350152 7.730075 38 H 11.846846 9.955587 9.788753 4.091102 5.632997 39 H 13.944151 12.180128 11.881835 5.839025 3.491787 40 H 12.482352 11.275160 10.588578 4.862774 3.493093 41 H 10.065176 8.802961 8.150288 2.480566 5.648541 42 H 3.934051 3.307955 2.069108 4.966079 12.169196 43 H 4.155838 2.792425 2.085174 5.146336 12.506296 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536848 0.000000 14 C 4.054936 3.612927 1.517824 0.000000 15 C 4.648301 4.115837 2.694939 1.576182 0.000000 16 C 5.027060 5.030120 3.891588 2.589791 1.477060 17 C 5.737431 5.718814 4.986125 3.826819 2.449088 18 C 6.304409 5.854396 5.307233 4.375573 2.812551 19 C 5.799477 4.950602 4.520051 3.903517 2.440601 20 C 4.869308 3.899405 3.187473 2.689090 1.467799 21 C 5.471856 4.787225 2.599111 1.467585 1.586039 22 C 6.607360 6.172951 3.887440 2.619800 2.679886 23 C 8.505725 8.405330 6.089176 4.793032 4.887760 24 C 8.792850 8.376975 6.049969 4.835028 4.714252 25 C 10.190598 9.648004 7.335080 6.190035 5.939862 26 C 11.280834 10.866036 8.499033 7.333467 7.180822 27 C 12.570752 12.058833 9.709657 8.584823 8.346732 28 C 12.874730 12.167426 9.904954 8.852588 8.465669 29 C 11.940609 11.100716 8.933437 7.939699 7.450667 30 C 10.577309 9.797446 7.604969 6.570280 6.121354 31 C 14.269989 13.503913 11.266830 10.247653 9.819896 32 H 1.080236 3.137227 4.463161 4.871254 5.415303 33 H 3.151148 1.079553 2.875938 4.062127 4.425957 34 H 5.111391 5.455313 4.160067 2.758438 2.217990 35 H 7.357882 6.902245 6.352155 5.383931 3.811585 36 H 5.944014 4.883060 2.756839 2.175853 2.211827 37 H 9.280388 9.329719 7.031209 5.733947 5.865827 38 H 11.216993 10.979243 8.583644 7.387445 7.379619 39 H 13.424736 12.994849 10.614515 9.476347 9.296456 40 H 12.362277 11.380539 9.328221 8.420021 7.829806 41 H 9.898657 8.991782 6.910736 5.949467 5.391936 42 H 4.146414 2.666622 1.086123 2.177527 2.913923 43 H 3.904315 3.175819 1.092841 2.119793 3.566072 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412487 1.446706 0.000000 19 C 2.781837 2.387775 1.353007 0.000000 20 C 2.439716 2.728368 2.347074 1.338355 0.000000 21 C 2.639231 3.739893 4.070989 3.655353 2.644564 22 C 3.098725 4.144613 4.660805 4.595752 3.858130 23 C 4.749024 5.605016 6.334529 6.635190 6.124394 24 C 4.811430 5.542724 5.966670 6.145862 5.721625 25 C 6.044002 6.589005 6.820252 7.023120 6.761759 26 C 7.161172 7.707049 8.047693 8.346298 8.090305 27 C 8.347474 8.781009 8.986956 9.287769 9.134585 28 C 8.575649 8.889942 8.868729 9.090939 9.046431 29 C 7.677681 7.950357 7.780358 7.900510 7.887836 30 C 6.370804 6.749094 6.679622 6.776670 6.657971 31 C 9.930912 10.168340 10.061558 10.287665 10.318194 32 H 5.552577 6.185596 6.878956 6.532084 5.709946 33 H 5.514230 6.117121 6.007143 4.923496 3.922105 34 H 1.082048 2.112146 3.396916 3.863794 3.430031 35 H 3.309500 2.181999 1.088730 2.160649 3.326695 36 H 3.478097 4.393604 4.389328 3.711931 2.709421 37 H 5.579445 6.380703 7.197288 7.603395 7.135732 38 H 7.264160 7.900912 8.421341 8.772910 8.435980 39 H 9.232972 9.676749 9.953592 10.304702 10.143024 40 H 8.135413 8.303640 7.946754 7.991691 8.076177 41 H 5.778358 6.116337 5.892048 5.864685 5.767121 42 H 4.308443 5.250509 5.277290 4.279124 2.972934 43 H 4.677023 5.874020 6.294266 5.557458 4.223578 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612437 2.217130 1.367465 0.000000 25 C 4.864650 3.588805 2.539610 1.475930 0.000000 26 C 6.093735 4.721154 3.028611 2.508383 1.400587 27 C 7.279502 5.973870 4.409863 3.779600 2.421906 28 C 7.451406 6.309433 5.209335 4.270314 2.794515 29 C 6.492412 5.521795 4.950471 3.765377 2.422025 30 C 5.132768 4.136953 3.768391 2.486257 1.400035 31 C 8.829584 7.727410 6.620471 5.705551 4.229766 32 H 6.297058 7.320488 9.048921 9.455300 10.881076 33 H 5.004201 6.457158 8.793332 8.604207 9.780446 34 H 2.955122 3.066162 4.302769 4.668367 5.993468 35 H 4.916788 5.316885 6.744220 6.290613 6.954685 36 H 1.085129 2.129933 4.480063 3.913365 4.952050 37 H 4.931857 3.482862 1.080094 2.211295 2.943437 38 H 6.288317 4.840449 2.737644 2.738092 2.162679 39 H 8.220293 6.865256 5.071066 4.653253 3.404501 40 H 6.953421 6.157559 5.889796 4.632796 3.404733 41 H 4.484230 3.744111 4.035089 2.678957 2.147580 42 H 2.758809 4.154206 6.486348 6.218793 7.371937 43 H 3.081965 4.118644 6.094790 6.157266 7.448082 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425787 1.399147 0.000000 30 C 2.413178 2.788117 2.407902 1.386031 0.000000 31 C 3.719963 2.453900 1.435251 2.454241 3.720514 32 H 11.914075 13.229642 13.601029 12.716259 11.343655 33 H 11.051711 12.176272 12.170635 11.035377 9.787331 34 H 6.966172 8.225480 8.627785 7.874603 6.549039 35 H 8.135732 8.954106 8.743356 7.664401 6.696565 36 H 6.254271 7.324223 7.326272 6.256811 4.969224 37 H 2.922790 4.252809 5.282607 5.303617 4.304191 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612764 9.734907 9.782066 8.715181 7.447377 43 H 8.515118 9.743144 10.027320 9.145512 7.828107 31 32 33 34 35 31 C 0.000000 32 H 15.008791 0.000000 33 H 13.459369 4.166778 0.000000 34 H 10.014537 5.505063 6.080222 0.000000 35 H 9.845870 7.895419 7.001990 4.191045 0.000000 36 H 8.644321 6.866974 4.866033 3.964625 5.170777 37 H 6.622293 9.745364 9.771645 5.007320 7.547398 38 H 4.583020 11.782021 11.258110 6.909675 8.579340 39 H 2.675574 14.046868 13.148549 9.030555 9.908076 40 H 2.676266 13.178815 11.221657 8.456172 7.752857 41 H 4.596075 10.709197 8.915536 6.112061 5.939449 42 H 11.090690 5.195543 2.573253 4.784618 6.269216 43 H 11.391889 4.810900 3.530610 4.754602 7.325208 36 37 38 39 40 36 H 0.000000 37 H 5.552095 0.000000 38 H 6.591049 2.279947 0.000000 39 H 8.313203 4.706320 2.453945 0.000000 40 H 6.588361 6.321216 4.956457 4.302970 0.000000 41 H 4.192246 4.776101 4.296115 4.955309 2.475528 42 H 2.492077 7.491980 8.824305 10.689305 8.994943 43 H 3.226182 6.971192 8.516670 10.593761 9.603691 41 42 43 41 H 0.000000 42 H 6.655156 0.000000 43 H 7.230192 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257166 0.0643487 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7245013463 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6903576945 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000010 0.000010 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 572. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1865 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 572. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3243 239. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.97D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001391 -0.000000211 -0.000000116 2 9 -0.000000201 -0.000001680 -0.000000044 3 9 -0.000001144 0.000001020 -0.000000102 4 8 0.000001333 0.000000849 -0.000000225 5 1 0.000001297 0.000000892 0.000000081 6 7 0.000000149 0.000002167 0.000000233 7 7 0.000000621 0.000001243 0.000000010 8 7 0.000000112 0.000001775 -0.000000165 9 7 0.000000101 -0.000000061 -0.000000114 10 7 -0.000001192 -0.000001876 0.000000139 11 6 0.000000893 0.000001665 0.000000115 12 6 0.000000226 0.000002223 -0.000000252 13 6 0.000000235 0.000001888 0.000000136 14 6 0.000000038 0.000000174 0.000000015 15 6 0.000000165 0.000000559 0.000000460 16 6 -0.000000170 -0.000000521 -0.000000144 17 6 -0.000000422 -0.000001441 0.000000043 18 6 -0.000001042 -0.000000249 0.000000090 19 6 -0.000001955 -0.000000638 0.000000158 20 6 -0.000000911 0.000000516 0.000000101 21 6 0.000000174 0.000000882 -0.000000500 22 6 0.000000303 0.000000074 0.000000021 23 6 0.000001240 -0.000000848 0.000000008 24 6 0.000000324 -0.000000650 -0.000000070 25 6 0.000000122 -0.000000934 -0.000000044 26 6 0.000000579 -0.000001307 0.000000003 27 6 0.000000236 -0.000001572 -0.000000020 28 6 -0.000000550 -0.000001340 0.000000078 29 6 -0.000000957 -0.000001027 0.000000004 30 6 -0.000000667 -0.000000625 0.000000103 31 6 -0.000000766 -0.000001854 -0.000000185 32 1 0.000001129 0.000001438 0.000000017 33 1 -0.000000618 0.000002325 0.000000135 34 1 0.000000675 -0.000000644 -0.000000082 35 1 -0.000001663 -0.000001503 0.000000147 36 1 -0.000000379 0.000000774 0.000000167 37 1 0.000001656 -0.000001028 -0.000000124 38 1 0.000001230 -0.000001251 -0.000000119 39 1 0.000000644 -0.000001764 -0.000000108 40 1 -0.000001616 -0.000001024 0.000000090 41 1 -0.000001029 -0.000000532 0.000000094 42 1 -0.000000286 0.000001975 0.000000046 43 1 0.000000694 0.000002142 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002325 RMS 0.000000914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000097 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 22 120 DE= 7.00D-11 DEPred=-3.60D-11 R=-1.94D+00 Trust test=-1.94D+00 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00192 0.00243 0.00278 0.01020 0.01098 Eigenvalues --- 0.01263 0.01438 0.01522 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01996 0.02053 0.02098 Eigenvalues --- 0.02106 0.02152 0.02160 0.02187 0.02193 Eigenvalues --- 0.02206 0.02212 0.02228 0.02285 0.02389 Eigenvalues --- 0.02479 0.02537 0.02581 0.02617 0.02794 Eigenvalues --- 0.02882 0.03378 0.04703 0.05365 0.05470 Eigenvalues --- 0.05755 0.06380 0.06744 0.07067 0.07145 Eigenvalues --- 0.08174 0.08562 0.09161 0.10328 0.12449 Eigenvalues --- 0.13157 0.15374 0.15684 0.15886 0.15972 Eigenvalues --- 0.16001 0.16003 0.16011 0.16028 0.16170 Eigenvalues --- 0.16643 0.17863 0.18745 0.20590 0.21398 Eigenvalues --- 0.21989 0.22250 0.22812 0.23016 0.23867 Eigenvalues --- 0.23927 0.24418 0.24620 0.24930 0.25005 Eigenvalues --- 0.25086 0.25591 0.25986 0.26061 0.28313 Eigenvalues --- 0.29121 0.30185 0.30550 0.31597 0.32630 Eigenvalues --- 0.33250 0.33841 0.34260 0.34925 0.35028 Eigenvalues --- 0.35132 0.35239 0.35306 0.35399 0.35417 Eigenvalues --- 0.35447 0.35525 0.35609 0.35742 0.35867 Eigenvalues --- 0.36000 0.36100 0.36543 0.40546 0.41713 Eigenvalues --- 0.42375 0.42564 0.44310 0.45840 0.46512 Eigenvalues --- 0.46686 0.47945 0.48446 0.49105 0.50290 Eigenvalues --- 0.50425 0.51253 0.52383 0.53115 0.53543 Eigenvalues --- 0.56743 0.56778 0.57467 0.59458 0.63151 Eigenvalues --- 0.64974 0.67381 1.28332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.62514657D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38955 0.61045 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 -0.00000 0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 -0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 -0.00000 0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 -0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 0.00000 0.00000 2.86827 R19 2.05247 0.00000 0.00000 -0.00000 0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 -0.00001 0.00000 -0.00000 2.97855 R22 2.77333 -0.00000 0.00000 -0.00000 0.00000 2.77333 R23 2.79124 0.00000 0.00000 -0.00000 0.00000 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99718 R26 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 0.00000 -0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 0.00000 -0.00000 0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 0.00000 0.00000 -0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 -0.00000 0.00000 1.55417 A2 1.86616 -0.00000 -0.00000 0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 -0.00000 0.00000 1.91029 A6 2.09532 -0.00000 0.00000 -0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 0.00000 -0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 0.00000 -0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92439 A16 1.89003 -0.00000 -0.00000 0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 0.00000 -0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 -0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 0.00000 0.00000 -0.00000 -0.00000 2.11434 A25 2.11270 0.00000 -0.00000 -0.00000 -0.00000 2.11269 A26 2.02453 -0.00000 0.00000 -0.00000 0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 0.00000 0.00000 0.00000 0.00001 2.09335 A31 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A32 2.08312 -0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08389 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04221 -0.00000 -0.00001 0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 0.00000 2.06090 A39 2.16625 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11884 0.00000 0.00001 -0.00000 0.00001 2.11885 A41 2.05894 -0.00000 0.00000 -0.00000 0.00000 2.05895 A42 2.11174 0.00000 0.00000 -0.00000 0.00000 2.11175 A43 2.10811 -0.00000 -0.00001 0.00000 -0.00001 2.10810 A44 2.19299 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 -0.00000 -0.00000 -0.00000 -0.00000 2.12946 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 -0.00000 0.00000 2.08788 A60 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A61 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 0.00000 -0.00000 0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13246 -0.00000 -0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84931 -0.00000 -0.00001 0.00001 -0.00001 -0.84932 D6 1.68034 0.00000 -0.00001 0.00000 -0.00000 1.68034 D7 2.90253 0.00000 -0.00001 0.00000 -0.00000 2.90252 D8 -0.00796 0.00000 0.00000 -0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00073 -0.00000 -0.00000 0.00000 -0.00000 -0.00074 D13 3.11800 0.00000 0.00001 -0.00000 0.00001 3.11801 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 -0.00000 0.00000 -0.00421 D17 3.13526 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11980 -0.00000 -0.00001 0.00000 -0.00001 -3.11980 D19 0.01968 0.00000 -0.00001 0.00000 -0.00001 0.01967 D20 -0.84171 0.00000 0.00003 -0.00000 0.00002 -0.84169 D21 -2.99537 0.00000 0.00003 -0.00000 0.00002 -2.99534 D22 1.21487 0.00000 0.00003 -0.00000 0.00002 1.21490 D23 2.27155 0.00000 0.00004 -0.00000 0.00003 2.27158 D24 0.11789 0.00000 0.00004 -0.00000 0.00003 0.11792 D25 -1.95505 0.00000 0.00004 -0.00000 0.00003 -1.95502 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17678 -0.00000 -0.00000 -0.00000 -0.00000 1.17677 D31 -1.31005 -0.00000 -0.00001 -0.00000 -0.00001 -1.31006 D32 -2.61581 -0.00000 -0.00000 -0.00000 -0.00000 -2.61581 D33 -2.99542 0.00000 -0.00000 -0.00000 -0.00000 -2.99542 D34 0.80094 0.00000 -0.00001 -0.00000 -0.00001 0.80093 D35 -0.50482 0.00000 -0.00000 -0.00000 -0.00000 -0.50482 D36 -0.89806 0.00000 -0.00000 -0.00000 -0.00000 -0.89807 D37 2.89830 0.00000 -0.00001 -0.00000 -0.00001 2.89829 D38 1.59254 0.00000 -0.00000 -0.00000 -0.00001 1.59253 D39 -0.03308 0.00000 0.00001 0.00000 0.00001 -0.03307 D40 -2.58385 0.00000 0.00001 0.00000 0.00001 -2.58384 D41 2.44360 0.00000 0.00001 0.00000 0.00001 2.44362 D42 -0.10717 0.00000 0.00001 0.00000 0.00001 -0.10716 D43 0.08075 0.00000 -0.00000 -0.00000 -0.00001 0.08074 D44 2.67715 -0.00000 -0.00000 -0.00000 -0.00001 2.67714 D45 -2.39860 0.00000 -0.00000 -0.00000 -0.00000 -2.39860 D46 0.19781 0.00000 -0.00000 -0.00000 -0.00001 0.19780 D47 -2.87878 -0.00000 -0.00001 0.00000 -0.00001 -2.87879 D48 0.27921 -0.00000 -0.00001 0.00000 -0.00001 0.27921 D49 -0.25758 -0.00000 -0.00001 0.00000 -0.00001 -0.25759 D50 2.90041 -0.00000 -0.00001 0.00000 -0.00001 2.90040 D51 2.30483 0.00000 -0.00002 0.00000 -0.00001 2.30482 D52 -0.82036 0.00000 -0.00001 0.00000 -0.00001 -0.82037 D53 0.02709 0.00000 0.00002 -0.00000 0.00002 0.02711 D54 3.06909 -0.00000 0.00002 -0.00000 0.00001 3.06910 D55 -2.54460 0.00000 0.00002 -0.00000 0.00002 -2.54458 D56 0.49740 0.00000 0.00001 -0.00000 0.00001 0.49741 D57 1.18256 0.00000 0.00003 -0.00000 0.00003 1.18259 D58 -2.05862 0.00000 0.00002 -0.00000 0.00002 -2.05861 D59 -0.23422 0.00000 0.00001 -0.00000 0.00001 -0.23422 D60 -2.57215 0.00000 0.00001 -0.00000 0.00000 -2.57215 D61 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 0.00000 -0.00000 0.00000 0.00000 -0.05682 D63 3.12939 0.00000 0.00000 -0.00000 0.00000 3.12939 D64 -0.20669 -0.00000 0.00000 -0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00000 0.00000 2.91833 D67 -2.84725 0.00000 0.00001 -0.00000 0.00001 -2.84725 D68 0.46481 0.00000 0.00001 -0.00000 0.00001 0.46481 D69 0.48524 0.00000 0.00000 -0.00000 0.00000 0.48524 D70 -2.48589 0.00000 0.00001 -0.00000 0.00001 -2.48589 D71 -0.25182 -0.00000 -0.00000 0.00000 -0.00000 -0.25182 D72 2.70799 -0.00000 -0.00001 0.00000 -0.00001 2.70799 D73 2.79027 -0.00000 -0.00002 0.00000 -0.00002 2.79025 D74 -0.24871 -0.00000 -0.00001 0.00000 -0.00001 -0.24871 D75 -0.05481 0.00000 0.00001 0.00002 0.00003 -0.05478 D76 3.07012 0.00000 0.00001 0.00001 0.00003 3.07014 D77 1.28100 0.00000 0.00001 0.00002 0.00003 1.28103 D78 -1.87725 0.00000 0.00001 0.00001 0.00002 -1.87723 D79 -2.67225 0.00000 0.00001 0.00002 0.00003 -2.67222 D80 0.45268 0.00000 0.00001 0.00001 0.00003 0.45271 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D83 -3.12192 -0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95257 0.00000 0.00001 0.00002 0.00003 -2.95254 D86 0.18959 0.00000 0.00001 0.00002 0.00003 0.18962 D87 0.19957 0.00000 0.00001 0.00002 0.00003 0.19959 D88 -2.94146 0.00000 0.00001 0.00002 0.00003 -2.94143 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.938434D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721797 5.243767 7.310621 2 9 0 -1.084165 8.017448 3.886569 3 9 0 3.937993 9.708418 4.055886 4 8 0 3.114096 5.633793 4.849461 5 1 0 3.284146 5.418550 3.910721 6 7 0 5.213014 7.482207 0.928340 7 7 0 4.354780 6.046518 2.436338 8 7 0 4.959646 7.083863 3.063289 9 7 0 2.065429 7.505617 8.473208 10 7 0 -0.534356 9.408717 15.377010 11 6 0 4.530789 6.334503 1.159233 12 6 0 5.460276 7.926989 2.149619 13 6 0 4.959979 7.156845 4.514397 14 6 0 3.561065 6.918541 5.052952 15 6 0 2.448744 8.030810 4.953224 16 6 0 1.090570 7.559636 4.614005 17 6 0 0.150194 8.435700 4.211083 18 6 0 0.392194 9.854512 4.357272 19 6 0 1.681700 10.263487 4.334104 20 6 0 2.691160 9.395240 4.469487 21 6 0 3.116201 7.540177 6.305738 22 6 0 2.334979 6.873594 7.367697 23 6 0 1.062589 5.467381 8.877202 24 6 0 1.343714 6.721203 9.345027 25 6 0 0.941886 7.282063 10.649764 26 6 0 0.408192 6.470600 11.658893 27 6 0 0.024746 7.012433 12.875024 28 6 0 0.177396 8.385440 13.100769 29 6 0 0.716103 9.205949 12.103687 30 6 0 1.093948 8.652882 10.890249 31 6 0 -0.216159 8.951369 14.359651 32 1 0 4.154097 5.693266 0.375762 33 1 0 5.983886 8.833313 2.413902 34 1 0 0.855414 6.507571 4.707209 35 1 0 -0.445373 10.491035 4.637723 36 1 0 3.761032 8.313034 6.711187 37 1 0 0.503646 4.675714 9.354119 38 1 0 0.298344 5.402907 11.505220 39 1 0 -0.386193 6.376949 13.651031 40 1 0 0.834970 10.268815 12.280742 41 1 0 1.511520 9.282077 10.113516 42 1 0 5.357483 8.124353 4.806939 43 1 0 5.603529 6.368712 4.913133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224065 0.000000 3 F 5.952977 5.301898 0.000000 4 O 2.854457 4.922841 4.232156 0.000000 5 H 3.745771 5.083010 4.341838 0.977998 0.000000 6 N 7.611355 6.977970 4.045150 4.816356 4.107774 7 N 5.597825 5.964047 4.025687 2.744595 1.927280 8 N 5.648845 6.170658 2.986187 2.949436 2.509723 9 N 2.566253 5.587411 5.279352 4.211291 5.163081 10 N 9.354339 11.587414 12.176189 11.763951 12.727065 11 C 6.849797 6.465166 4.486124 4.014448 3.156545 12 C 6.914612 6.771624 3.020710 4.248819 3.758895 13 C 4.686637 6.137302 2.786613 2.416452 2.488877 14 C 3.359292 4.913878 2.986575 1.375416 1.905610 15 C 3.722014 3.690444 2.416081 2.489810 2.934044 16 C 3.610185 2.338424 3.610620 2.803385 3.144938 17 C 4.718634 1.343088 3.998915 4.128308 4.360627 18 C 5.634633 2.403331 3.561582 5.046333 5.314184 19 C 5.835997 3.590960 2.340163 4.873543 5.120596 20 C 5.123128 4.060934 1.350459 3.804174 4.059300 21 C 2.868389 4.870651 3.230858 2.398968 3.203999 22 C 1.742294 5.011706 4.644779 2.913013 3.868948 23 C 1.714274 6.001484 7.035584 4.523171 5.440922 24 C 2.542552 6.113068 6.605206 4.952456 5.915561 25 C 3.989084 7.098343 7.638265 6.409275 7.373843 26 C 4.705119 8.064049 8.986027 7.374993 8.331392 27 C 6.080358 9.112193 10.017936 8.709443 9.670723 28 C 6.766173 9.307439 9.884446 9.180405 10.144521 29 C 6.299507 8.495559 8.683326 8.434125 9.384238 30 C 4.982971 7.362030 7.477384 7.048902 7.998230 31 C 8.197000 10.550407 11.135425 10.608516 11.572082 32 H 7.362771 6.720638 5.450822 4.593378 3.650783 33 H 7.418093 7.265792 2.765429 4.940099 4.603224 34 H 3.020856 2.591360 4.491318 2.425977 2.778326 35 H 6.274937 2.662879 4.490537 6.025567 6.337819 36 H 3.733390 5.616206 3.004836 3.326091 4.055622 37 H 2.445907 6.601699 8.074288 5.293799 6.157399 38 H 4.432404 8.172576 9.342219 7.230553 8.160372 39 H 6.777058 9.925881 11.039206 9.501154 10.452920 40 H 7.123179 8.900218 8.808579 9.049961 9.979018 41 H 4.920202 6.863799 6.539452 6.602159 7.519556 42 H 5.271093 6.507944 2.255725 3.352236 3.524671 43 H 4.699073 6.964008 3.829167 2.596428 2.699477 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175137 6.619207 6.149926 0.000000 10 N 15.668687 14.236187 13.682716 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402976 12 C 1.323061 2.200114 1.340256 7.189598 14.597774 13 C 3.609666 2.432575 1.452942 4.916528 12.379621 14 C 4.478736 2.870031 2.437646 3.778854 11.382426 15 C 4.913435 3.728955 3.282254 3.579531 10.929448 16 C 5.530340 4.205570 4.195333 3.980793 11.040914 17 C 6.108821 5.151354 5.125985 4.764335 11.229128 18 C 6.373830 5.821760 5.496590 5.025729 11.067604 19 C 5.639586 5.341320 4.740243 4.988515 11.295456 20 C 4.749648 4.256203 3.530705 4.471241 11.374454 21 C 5.772035 4.328666 3.757656 2.408992 9.955199 22 C 7.079464 5.392769 5.045891 1.301639 8.877445 23 C 9.190754 7.256629 7.183429 2.307229 7.767359 24 C 9.294688 7.566486 7.257184 1.377042 6.865471 25 C 10.620201 8.979688 8.586983 2.459618 5.389694 26 C 11.800612 10.040465 9.745575 3.737150 4.831700 27 C 13.033115 11.342326 10.983100 4.876844 3.509231 28 C 13.203836 11.689789 11.194419 5.074749 2.595180 29 C 12.168889 10.801834 10.209784 4.229916 3.509901 30 C 10.843284 9.428403 8.869428 2.846416 4.832565 31 C 14.561403 13.095688 12.565203 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556622 16.150034 33 H 2.150959 3.228113 2.128696 7.337048 14.521045 34 H 5.849653 4.197021 4.458621 4.079580 11.144181 35 H 7.404723 6.902268 6.580417 5.470630 10.794055 36 H 6.019954 4.874830 4.031712 2.575210 9.733826 37 H 10.052278 8.035299 8.076488 3.350152 7.730070 38 H 11.846850 9.955578 9.788746 4.091098 5.632998 39 H 13.944159 12.180121 11.881834 5.839023 3.491787 40 H 12.482367 11.275157 10.588594 4.862779 3.493093 41 H 10.065190 8.802956 8.150302 2.480572 5.648541 42 H 3.934050 3.307954 2.069108 4.966083 12.169214 43 H 4.155833 2.792436 2.085174 5.146341 12.506317 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536847 0.000000 14 C 4.054936 3.612937 1.517824 0.000000 15 C 4.648305 4.115860 2.694937 1.576181 0.000000 16 C 5.027077 5.030156 3.891591 2.589791 1.477061 17 C 5.737458 5.718863 4.986131 3.826820 2.449090 18 C 6.304434 5.854446 5.307236 4.375573 2.812551 19 C 5.799485 4.950640 4.520049 3.903514 2.440597 20 C 4.869304 3.899430 3.187470 2.689090 1.467799 21 C 5.471856 4.787237 2.599108 1.467585 1.586037 22 C 6.607361 6.172962 3.887438 2.619800 2.679883 23 C 8.505725 8.405338 6.089172 4.793030 4.887761 24 C 8.792849 8.376986 6.049970 4.835028 4.714244 25 C 10.190597 9.648018 7.335086 6.190036 5.939850 26 C 11.280833 10.866045 8.499031 7.333466 7.180816 27 C 12.570751 12.058844 9.709659 8.584823 8.346723 28 C 12.874729 12.167444 9.904965 8.852591 8.465652 29 C 11.940607 11.100738 8.933456 7.939704 7.450645 30 C 10.577307 9.797467 7.604986 6.570285 6.121333 31 C 14.269987 13.503931 11.266843 10.247656 9.819878 32 H 1.080236 3.137226 4.463161 4.871251 5.415302 33 H 3.151148 1.079553 2.875936 4.062142 4.425991 34 H 5.111406 5.455343 4.160070 2.758438 2.217991 35 H 7.357911 6.902296 6.352154 5.383927 3.811583 36 H 5.944014 4.883070 2.756834 2.175854 2.211829 37 H 9.280389 9.329727 7.031204 5.733945 5.865830 38 H 11.216992 10.979245 8.583633 7.387439 7.379617 39 H 13.424735 12.994857 10.614512 9.476345 9.296449 40 H 12.362276 11.380566 9.328246 8.420029 7.829780 41 H 9.898655 8.991808 6.910761 5.949475 5.391908 42 H 4.146413 2.666621 1.086123 2.177527 2.913917 43 H 3.904319 3.175809 1.092841 2.119792 3.566068 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781832 2.387772 1.353006 0.000000 20 C 2.439716 2.728369 2.347077 1.338354 0.000000 21 C 2.639227 3.739885 4.070981 3.655346 2.644567 22 C 3.098714 4.144596 4.660788 4.595741 3.858132 23 C 4.749018 5.605003 6.334518 6.635185 6.124400 24 C 4.811405 5.542686 5.966633 6.145841 5.721623 25 C 6.043968 6.588951 6.820199 7.023089 6.761753 26 C 7.161152 7.707014 8.047658 8.346278 8.090305 27 C 8.347446 8.780963 8.986909 9.287743 9.134582 28 C 8.575605 8.889870 8.868655 9.090897 9.046421 29 C 7.677624 7.950267 7.780263 7.900455 7.887819 30 C 6.370749 6.749008 6.679533 6.776617 6.657956 31 C 9.930865 10.168263 10.061479 10.287620 10.318182 32 H 5.552588 6.185618 6.878976 6.532085 5.709936 33 H 5.514276 6.117182 6.007209 4.923554 3.922147 34 H 1.082048 2.112146 3.396917 3.863789 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478096 4.393600 4.389322 3.711929 2.709431 37 H 5.579442 6.380693 7.197281 7.603392 7.135739 38 H 7.264156 7.900900 8.421328 8.772903 8.435985 39 H 9.232953 9.676714 9.953556 10.304683 10.143024 40 H 8.135346 8.303532 7.946640 7.991623 8.076156 41 H 5.778290 6.116231 5.891937 5.864617 5.767099 42 H 4.308442 5.250508 5.277286 4.279117 2.972928 43 H 4.677026 5.874025 6.294267 5.557454 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093733 4.721152 3.028611 2.508382 1.400587 27 C 7.279501 5.973869 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209332 4.270314 2.794514 29 C 6.492417 5.521796 4.950469 3.765377 2.422025 30 C 5.132774 4.136955 3.768389 2.486257 1.400036 31 C 8.829587 7.727411 6.620469 5.705550 4.229765 32 H 6.297056 7.320486 9.048919 9.455296 10.881070 33 H 5.004218 6.457175 8.793345 8.604225 9.780469 34 H 2.955119 3.066151 4.302762 4.668343 5.993436 35 H 4.916772 5.316859 6.744200 6.290562 6.954612 36 H 1.085129 2.129934 4.480062 3.913369 4.952057 37 H 4.931858 3.482863 1.080094 2.211295 2.943434 38 H 6.288312 4.840445 2.737646 2.738091 2.162679 39 H 8.220292 6.865254 5.071067 4.653252 3.404501 40 H 6.953428 6.157562 5.889793 4.632796 3.404734 41 H 4.484239 3.744115 4.035086 2.678957 2.147580 42 H 2.758805 4.154204 6.486344 6.218795 7.371944 43 H 3.081959 4.118641 6.094782 6.157268 7.448090 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914072 13.229637 13.601020 12.716248 11.343645 33 H 11.051726 12.176290 12.170663 11.035412 9.787365 34 H 6.966153 8.225454 8.627743 7.874550 6.548988 35 H 8.135681 8.954039 8.743255 7.664273 6.696446 36 H 6.254270 7.324226 7.326284 6.256831 4.969245 37 H 2.922791 4.252808 5.282602 5.303611 4.304186 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612762 9.734909 9.782080 8.715204 7.447398 43 H 8.515115 9.743146 10.027336 9.145540 7.828133 31 32 33 34 35 31 C 0.000000 32 H 15.008782 0.000000 33 H 13.459399 4.166778 0.000000 34 H 10.014492 5.505074 6.080260 0.000000 35 H 9.845760 7.895444 7.002057 4.191046 0.000000 36 H 8.644334 6.866972 4.866049 3.964624 5.170763 37 H 6.622288 9.745363 9.771657 5.007316 7.547383 38 H 4.583020 11.782019 11.258115 6.909672 8.579317 39 H 2.675573 14.046865 13.148562 9.030537 9.908023 40 H 2.676266 13.178802 11.221700 8.456109 7.752703 41 H 4.596075 10.709185 8.915577 6.111998 5.939303 42 H 11.090706 5.195541 2.573253 4.784616 6.269207 43 H 11.391908 4.810906 3.530593 4.754606 7.325204 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591039 2.279955 0.000000 39 H 8.313202 4.706321 2.453946 0.000000 40 H 6.588389 6.321209 4.956457 4.302970 0.000000 41 H 4.192278 4.776094 4.296114 4.955309 2.475528 42 H 2.492071 7.491975 8.824292 10.689303 8.994975 43 H 3.226171 6.971183 8.516653 10.593756 9.603729 41 42 43 41 H 0.000000 42 H 6.655188 0.000000 43 H 7.230229 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257177 0.0643488 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7251464810 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6910028170 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1477. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1865 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 100. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2928 1784. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001360 -0.000000245 -0.000000105 2 9 -0.000000228 -0.000001746 -0.000000018 3 9 -0.000001145 0.000001172 0.000000074 4 8 0.000001138 0.000000639 -0.000000031 5 1 0.000001294 0.000000776 -0.000000123 6 7 0.000000080 0.000002003 0.000000051 7 7 0.000000892 0.000001434 -0.000000055 8 7 0.000000266 0.000001799 0.000000021 9 7 0.000000068 -0.000000151 -0.000000030 10 7 -0.000001126 -0.000001954 0.000000038 11 6 0.000000806 0.000001660 -0.000000045 12 6 -0.000000022 0.000002102 0.000000051 13 6 0.000000291 0.000001714 0.000000025 14 6 0.000000453 0.000000893 -0.000000046 15 6 -0.000000335 0.000000176 0.000000016 16 6 0.000000107 -0.000000536 -0.000000003 17 6 -0.000000467 -0.000000970 0.000000022 18 6 -0.000001389 -0.000001019 0.000000135 19 6 -0.000001481 -0.000000042 0.000000099 20 6 -0.000000978 0.000000391 0.000000092 21 6 -0.000000003 0.000000547 0.000000048 22 6 0.000000383 0.000000094 -0.000000040 23 6 0.000001180 -0.000000731 -0.000000109 24 6 0.000000474 -0.000000569 -0.000000046 25 6 0.000000139 -0.000000876 -0.000000013 26 6 0.000000580 -0.000001206 -0.000000063 27 6 0.000000268 -0.000001474 -0.000000072 28 6 -0.000000523 -0.000001425 0.000000020 29 6 -0.000000992 -0.000001096 0.000000102 30 6 -0.000000646 -0.000000804 0.000000031 31 6 -0.000000875 -0.000001682 0.000000023 32 1 0.000001167 0.000001440 -0.000000060 33 1 -0.000000672 0.000002415 0.000000092 34 1 0.000000645 -0.000000646 -0.000000060 35 1 -0.000001638 -0.000001396 0.000000083 36 1 -0.000000392 0.000000960 0.000000047 37 1 0.000001654 -0.000001078 -0.000000143 38 1 0.000001183 -0.000001289 -0.000000131 39 1 0.000000602 -0.000001771 -0.000000088 40 1 -0.000001574 -0.000001008 0.000000114 41 1 -0.000000986 -0.000000517 0.000000070 42 1 -0.000000285 0.000001942 0.000000057 43 1 0.000000729 0.000002072 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002415 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000034 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 22 121 DE= -5.09D-11 DEPred=-5.94D-11 R= 8.58D-01 Trust test= 8.58D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.58056338D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70829 0.29171 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 -0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 -0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 -0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 0.00000 2.45974 R14 2.60223 0.00000 -0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 0.00000 2.04135 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 -0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 -0.00000 0.00000 0.00000 2.05247 R20 2.06517 -0.00000 0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 0.00000 0.00000 -0.00000 -0.00000 2.97855 R22 2.77333 0.00000 -0.00000 0.00000 0.00000 2.77334 R23 2.79124 -0.00000 -0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 -0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 0.00000 -0.00000 -0.00000 2.99718 R26 2.54527 0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 0.00000 0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 0.00000 0.00000 -0.00000 0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 0.00000 0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 0.00000 0.00000 -0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 -0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 -0.00000 0.00000 0.00000 1.91029 A6 2.09533 0.00000 -0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 -0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 0.00000 -0.00000 0.00000 -0.00000 1.92439 A16 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 -0.00000 0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 0.00000 -0.00000 0.00000 2.11270 A26 2.02454 -0.00000 -0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 0.00000 -0.00000 0.00000 2.07616 A30 2.09335 0.00000 -0.00000 0.00000 -0.00000 2.09335 A31 2.09809 0.00000 -0.00000 0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 -0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 0.00000 -0.00000 0.00000 2.07551 A36 2.08388 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 0.00000 0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 0.00000 0.00000 2.16626 A40 2.11885 -0.00000 -0.00000 0.00000 0.00000 2.11885 A41 2.05895 0.00000 -0.00000 0.00000 0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 0.00000 0.00000 -0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12946 -0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 0.00000 -0.00000 0.00000 -0.00000 1.92664 A48 1.94660 0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 0.00000 0.00000 2.08788 A60 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 -0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 -0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00000 0.00000 3.13246 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84932 -0.00000 0.00000 -0.00001 -0.00001 -0.84933 D6 1.68034 0.00000 0.00000 -0.00001 -0.00001 1.68033 D7 2.90252 -0.00000 0.00000 -0.00001 -0.00001 2.90251 D8 -0.00796 0.00000 -0.00000 0.00000 0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 -0.00000 0.00000 0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00550 D15 -3.13690 0.00000 -0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 -0.00000 0.00000 0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 0.00000 -0.00000 3.13527 D18 -3.11980 0.00000 0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 -0.00000 0.00000 -0.00001 -0.00000 0.01967 D20 -0.84169 0.00000 -0.00001 0.00002 0.00001 -0.84168 D21 -2.99534 0.00000 -0.00001 0.00002 0.00001 -2.99533 D22 1.21490 0.00000 -0.00001 0.00002 0.00001 1.21491 D23 2.27158 0.00000 -0.00001 0.00003 0.00002 2.27160 D24 0.11792 0.00000 -0.00001 0.00003 0.00002 0.11794 D25 -1.95502 0.00000 -0.00001 0.00003 0.00002 -1.95500 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13043 D28 -0.00254 0.00000 -0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 -0.00000 0.00000 -0.00000 -3.13482 D30 1.17677 0.00000 0.00000 0.00000 0.00001 1.17678 D31 -1.31006 0.00000 0.00000 0.00000 0.00000 -1.31005 D32 -2.61581 -0.00000 0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 0.00000 0.00000 0.00000 0.00000 0.80094 D35 -0.50482 -0.00000 0.00000 0.00000 0.00000 -0.50482 D36 -0.89807 0.00000 0.00000 0.00000 0.00000 -0.89806 D37 2.89829 0.00000 0.00000 0.00000 0.00000 2.89829 D38 1.59253 -0.00000 0.00000 0.00000 0.00000 1.59253 D39 -0.03307 0.00000 -0.00000 0.00000 -0.00000 -0.03307 D40 -2.58384 0.00000 -0.00000 0.00000 -0.00000 -2.58385 D41 2.44362 0.00000 -0.00000 0.00000 -0.00000 2.44361 D42 -0.10716 0.00000 -0.00000 0.00000 -0.00000 -0.10716 D43 0.08074 -0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 -0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 0.00000 0.00000 0.00000 0.00000 0.19780 D47 -2.87879 -0.00000 0.00000 -0.00001 -0.00001 -2.87880 D48 0.27921 -0.00000 0.00000 -0.00001 -0.00001 0.27920 D49 -0.25759 -0.00000 0.00000 -0.00001 -0.00001 -0.25760 D50 2.90040 -0.00000 0.00000 -0.00001 -0.00001 2.90040 D51 2.30482 -0.00000 0.00000 -0.00001 -0.00001 2.30481 D52 -0.82037 0.00000 0.00000 -0.00001 -0.00001 -0.82038 D53 0.02711 0.00000 -0.00001 0.00002 0.00001 0.02712 D54 3.06910 0.00000 -0.00000 0.00001 0.00001 3.06911 D55 -2.54458 0.00000 -0.00001 0.00002 0.00001 -2.54457 D56 0.49741 -0.00000 -0.00000 0.00001 0.00001 0.49742 D57 1.18259 0.00000 -0.00001 0.00002 0.00001 1.18260 D58 -2.05861 0.00000 -0.00000 0.00001 0.00001 -2.05860 D59 -0.23422 -0.00000 -0.00000 0.00001 0.00000 -0.23421 D60 -2.57215 -0.00000 -0.00000 0.00000 0.00000 -2.57215 D61 2.28111 -0.00000 -0.00000 0.00000 0.00000 2.28111 D62 -0.05682 -0.00000 -0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 -0.00000 0.00000 0.00000 3.12939 D64 -0.20668 -0.00000 -0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 -0.00000 0.00000 0.00000 2.91833 D67 -2.84725 0.00000 -0.00000 0.00000 0.00000 -2.84724 D68 0.46481 -0.00000 -0.00000 0.00001 0.00000 0.46482 D69 0.48524 0.00000 -0.00000 0.00000 0.00000 0.48524 D70 -2.48589 -0.00000 -0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70799 0.00000 0.00000 -0.00000 -0.00000 2.70798 D73 2.79025 -0.00000 0.00000 -0.00001 -0.00001 2.79024 D74 -0.24871 0.00000 0.00000 -0.00001 -0.00000 -0.24871 D75 -0.05478 -0.00000 -0.00001 -0.00001 -0.00002 -0.05480 D76 3.07014 0.00000 -0.00001 -0.00001 -0.00002 3.07013 D77 1.28103 -0.00000 -0.00001 -0.00001 -0.00002 1.28101 D78 -1.87723 -0.00000 -0.00001 -0.00001 -0.00002 -1.87725 D79 -2.67222 -0.00000 -0.00001 -0.00001 -0.00002 -2.67223 D80 0.45271 -0.00000 -0.00001 -0.00001 -0.00002 0.45269 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13899 D83 -3.12191 -0.00000 -0.00000 -0.00000 -0.00000 -3.12192 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95254 -0.00000 -0.00001 -0.00002 -0.00003 -2.95257 D86 0.18962 -0.00000 -0.00001 -0.00002 -0.00003 0.18959 D87 0.19959 -0.00000 -0.00001 -0.00002 -0.00003 0.19957 D88 -2.94143 -0.00000 -0.00001 -0.00002 -0.00003 -2.94146 D89 -3.13207 0.00000 -0.00000 0.00000 0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 0.00000 -0.00000 0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 -0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.358997D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721782 5.243776 7.310616 2 9 0 -1.084172 8.017416 3.886553 3 9 0 3.937972 9.708417 4.055863 4 8 0 3.114105 5.633793 4.849468 5 1 0 3.284152 5.418551 3.910727 6 7 0 5.213038 7.482210 0.928348 7 7 0 4.354780 6.046532 2.436342 8 7 0 4.959651 7.083872 3.063296 9 7 0 2.065425 7.505621 8.473208 10 7 0 -0.534330 9.408713 15.377024 11 6 0 4.530801 6.334513 1.159239 12 6 0 5.460298 7.926991 2.149627 13 6 0 4.959978 7.156857 4.514403 14 6 0 3.561063 6.918547 5.052953 15 6 0 2.448735 8.030804 4.953214 16 6 0 1.090565 7.559620 4.613991 17 6 0 0.150183 8.435677 4.211068 18 6 0 0.392173 9.854491 4.357259 19 6 0 1.681676 10.263473 4.334089 20 6 0 2.691143 9.395234 4.469471 21 6 0 3.116189 7.540185 6.305734 22 6 0 2.334970 6.873601 7.367695 23 6 0 1.062577 5.467388 8.877199 24 6 0 1.343709 6.721208 9.345027 25 6 0 0.941888 7.282066 10.649767 26 6 0 0.408161 6.470607 11.658884 27 6 0 0.024722 7.012440 12.875017 28 6 0 0.177410 8.385439 13.100777 29 6 0 0.716149 9.205943 12.103708 30 6 0 1.093987 8.652877 10.890267 31 6 0 -0.216139 8.951367 14.359662 32 1 0 4.154107 5.693279 0.375766 33 1 0 5.983915 8.833310 2.413912 34 1 0 0.855416 6.507553 4.707195 35 1 0 -0.445398 10.491009 4.637712 36 1 0 3.761011 8.313050 6.711183 37 1 0 0.503635 4.675720 9.354115 38 1 0 0.298281 5.402919 11.505198 39 1 0 -0.386242 6.376959 13.651013 40 1 0 0.835045 10.268804 12.280775 41 1 0 1.511582 9.282069 10.113544 42 1 0 5.357476 8.124368 4.806944 43 1 0 5.603531 6.368728 4.913144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224047 0.000000 3 F 5.952977 5.301894 0.000000 4 O 2.854457 4.922845 4.232154 0.000000 5 H 3.745769 5.083005 4.341831 0.977998 0.000000 6 N 7.611360 6.977985 4.045138 4.816363 4.107782 7 N 5.597825 5.964033 4.025665 2.744596 1.927282 8 N 5.648848 6.170661 2.986177 2.949438 2.509728 9 N 2.566253 5.587424 5.279364 4.211290 5.163079 10 N 9.354340 11.587448 12.176206 11.763950 12.727064 11 C 6.849798 6.465163 4.486102 4.014453 3.156550 12 C 6.914618 6.771645 3.020710 4.248826 3.758904 13 C 4.686640 6.137305 2.786614 2.416452 2.488880 14 C 3.359294 4.913880 2.986575 1.375416 1.905609 15 C 3.722006 3.690444 2.416082 2.489808 2.934036 16 C 3.610174 2.338424 3.610618 2.803386 3.144929 17 C 4.718618 1.343088 3.998912 4.128310 4.360621 18 C 5.634614 2.403332 3.561582 5.046333 5.314179 19 C 5.835982 3.590958 2.340164 4.873542 5.120590 20 C 5.123121 4.060934 1.350458 3.804173 4.059294 21 C 2.868389 4.870650 3.230864 2.398968 3.203998 22 C 1.742294 5.011706 4.644785 2.913012 3.868946 23 C 1.714274 6.001477 7.035588 4.523171 5.440921 24 C 2.542552 6.113077 6.605216 4.952456 5.915559 25 C 3.989084 7.098361 7.638277 6.409274 7.373842 26 C 4.705119 8.064044 8.986039 7.374993 8.331391 27 C 6.080357 9.112196 10.017949 8.709443 9.670722 28 C 6.766173 9.307468 9.884461 9.180405 10.144520 29 C 6.299508 8.495610 8.683342 8.434124 9.384237 30 C 4.982971 7.362079 7.477399 7.048901 7.998229 31 C 8.197001 10.550440 11.135441 10.608516 11.572081 32 H 7.362772 6.720626 5.450795 4.593382 3.650788 33 H 7.418102 7.265825 2.765447 4.940107 4.603233 34 H 3.020848 2.591360 4.491315 2.425979 2.778316 35 H 6.274913 2.662881 4.490537 6.025566 6.337814 36 H 3.733393 5.616203 3.004844 3.326092 4.055622 37 H 2.445906 6.601689 8.074292 5.293798 6.157397 38 H 4.432403 8.172548 9.342230 7.230554 8.160371 39 H 6.777057 9.925870 11.039219 9.501154 10.452919 40 H 7.123180 8.900288 8.808597 9.049960 9.979017 41 H 4.920204 6.863870 6.539468 6.602159 7.519556 42 H 5.271096 6.507948 2.255732 3.352236 3.524674 43 H 4.699081 6.964010 3.829170 2.596426 2.699480 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175141 6.619202 6.149924 0.000000 10 N 15.668691 14.236182 13.682712 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806646 15.402976 12 C 1.323061 2.200114 1.340256 7.189602 14.597776 13 C 3.609666 2.432576 1.452942 4.916524 12.379612 14 C 4.478739 2.870026 2.437646 3.778853 11.382425 15 C 4.913438 3.728939 3.282251 3.579539 10.929461 16 C 5.530347 4.205554 4.195333 3.980807 11.040938 17 C 6.108834 5.151340 5.125987 4.764346 11.229155 18 C 6.373844 5.821746 5.496593 5.025734 11.067626 19 C 5.639594 5.341303 4.740242 4.988519 11.295473 20 C 4.749649 4.256184 3.530701 4.471249 11.374470 21 C 5.772038 4.328660 3.757656 2.408992 9.955199 22 C 7.079468 5.392765 5.045891 1.301639 8.877445 23 C 9.190760 7.256627 7.183431 2.307229 7.767359 24 C 9.294692 7.566482 7.257183 1.377042 6.865472 25 C 10.620206 8.979684 8.586982 2.459618 5.389694 26 C 11.800617 10.040463 9.745578 3.737152 4.831700 27 C 13.033120 11.342324 10.983101 4.876846 3.509231 28 C 13.203840 11.689785 11.194416 5.074749 2.595180 29 C 12.168892 10.801827 10.209777 4.229914 3.509902 30 C 10.843287 9.428396 8.869421 2.846413 4.832565 31 C 14.561407 13.095683 12.565199 6.476578 1.159929 32 H 2.151036 2.100246 3.131368 8.556620 16.150035 33 H 2.150959 3.228113 2.128696 7.337056 14.521049 34 H 5.849658 4.197005 4.458620 4.079598 11.144208 35 H 7.404738 6.902254 6.580419 5.470631 10.794076 36 H 6.019954 4.874825 4.031711 2.575206 9.733819 37 H 10.052284 8.035298 8.076490 3.350153 7.730072 38 H 11.846858 9.955580 9.788753 4.091102 5.632997 39 H 13.944165 12.180120 11.881838 5.839025 3.491787 40 H 12.482369 11.275149 10.588583 4.862775 3.493093 41 H 10.065193 8.802949 8.150292 2.480567 5.648541 42 H 3.934049 3.307954 2.069108 4.966078 12.169203 43 H 4.155830 2.792443 2.085175 5.146335 12.506303 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054935 3.612942 1.517824 0.000000 15 C 4.648296 4.115870 2.694936 1.576179 0.000000 16 C 5.027069 5.030170 3.891592 2.589792 1.477062 17 C 5.737453 5.718883 4.986133 3.826821 2.449090 18 C 6.304429 5.854467 5.307238 4.375572 2.812551 19 C 5.799476 4.950657 4.520049 3.903511 2.440595 20 C 4.869291 3.899440 3.187470 2.689088 1.467800 21 C 5.471854 4.787242 2.599108 1.467586 1.586037 22 C 6.607361 6.172968 3.887438 2.619800 2.679884 23 C 8.505727 8.405344 6.089173 4.793031 4.887759 24 C 8.792850 8.376991 6.049968 4.835028 4.714249 25 C 10.190598 9.648022 7.335081 6.190037 5.939858 26 C 11.280834 10.866052 8.499033 7.333468 7.180819 27 C 12.570752 12.058851 9.709659 8.584825 8.346728 28 C 12.874729 12.167447 9.904958 8.852590 8.465664 29 C 11.940607 11.100738 8.933442 7.939702 7.450662 30 C 10.577307 9.797468 7.604973 6.570282 6.121349 31 C 14.269988 13.503934 11.266835 10.247656 9.819891 32 H 1.080236 3.137227 4.463162 4.871249 5.415289 33 H 3.151148 1.079553 2.875935 4.062150 4.426010 34 H 5.111398 5.455354 4.160071 2.758440 2.217991 35 H 7.357907 6.902318 6.352154 5.383924 3.811581 36 H 5.944011 4.883073 2.756835 2.175855 2.211828 37 H 9.280391 9.329732 7.031205 5.733946 5.865827 38 H 11.216995 10.979256 8.583643 7.387445 7.379615 39 H 13.424736 12.994865 10.614516 9.476348 9.296451 40 H 12.362275 11.380563 9.328227 8.420025 7.829801 41 H 9.898655 8.991805 6.910741 5.949470 5.391932 42 H 4.146412 2.666620 1.086123 2.177527 2.913919 43 H 3.904322 3.175803 1.092841 2.119792 3.566068 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728369 2.347078 1.338354 0.000000 21 C 2.639228 3.739883 4.070975 3.655340 2.644567 22 C 3.098717 4.144595 4.660782 4.595736 3.858133 23 C 4.749017 5.604996 6.334507 6.635176 6.124399 24 C 4.811415 5.542692 5.966633 6.145841 5.721629 25 C 6.043983 6.588965 6.820207 7.023095 6.761763 26 C 7.161155 7.707010 8.047649 8.346274 8.090309 27 C 8.347454 8.780965 8.986906 9.287743 9.134589 28 C 8.575627 8.889893 8.868672 9.090910 9.046435 29 C 7.677658 7.950307 7.780299 7.900480 7.887839 30 C 6.370782 6.749047 6.679567 6.776642 6.657975 31 C 9.930888 10.168288 10.061498 10.287635 10.318197 32 H 5.552573 6.185605 6.878963 6.532068 5.709918 33 H 5.514300 6.117214 6.007245 4.923587 3.922171 34 H 1.082048 2.112145 3.396917 3.863787 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478096 4.393597 4.389314 3.711921 2.709430 37 H 5.579439 6.380684 7.197268 7.603382 7.135737 38 H 7.264145 7.900879 8.421303 8.772888 8.435984 39 H 9.232953 9.676706 9.953544 10.304677 10.143027 40 H 8.135389 8.303587 7.946691 7.991660 8.076181 41 H 5.778337 6.116291 5.891992 5.864656 5.767125 42 H 4.308445 5.250512 5.277289 4.279119 2.972931 43 H 4.677026 5.874027 6.294268 5.557453 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889247 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539609 1.475930 0.000000 26 C 6.093736 4.721154 3.028610 2.508383 1.400587 27 C 7.279503 5.973870 4.409861 3.779600 2.421906 28 C 7.451408 6.309434 5.209333 4.270314 2.794514 29 C 6.492414 5.521795 4.950471 3.765377 2.422025 30 C 5.132770 4.136953 3.768391 2.486258 1.400036 31 C 8.829587 7.727411 6.620470 5.705550 4.229765 32 H 6.297052 7.320484 9.048920 9.455296 10.881071 33 H 5.004229 6.457183 8.793354 8.604233 9.780476 34 H 2.955123 3.066159 4.302766 4.668358 5.993456 35 H 4.916763 5.316849 6.744183 6.290557 6.954616 36 H 1.085129 2.129933 4.480063 3.913368 4.952054 37 H 4.931858 3.482863 1.080094 2.211295 2.943436 38 H 6.288317 4.840448 2.737642 2.738091 2.162679 39 H 8.220295 6.865256 5.071065 4.653253 3.404501 40 H 6.953423 6.157560 5.889796 4.632796 3.404734 41 H 4.484233 3.744112 4.035089 2.678957 2.147580 42 H 2.758805 4.154203 6.486345 6.218792 7.371938 43 H 3.081961 4.118641 6.094785 6.157264 7.448083 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453900 1.435251 2.454241 3.720514 32 H 11.914071 13.229637 13.601021 12.716249 11.343646 33 H 11.051737 12.176300 12.170668 11.035414 9.787367 34 H 6.966160 8.225466 8.627768 7.874587 6.549024 35 H 8.135665 8.954030 8.743271 7.664312 6.696482 36 H 6.254274 7.324227 7.326279 6.256818 4.969231 37 H 2.922788 4.252807 5.282605 5.303616 4.304191 38 H 1.084274 2.131148 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612764 9.734909 9.782070 8.715187 7.447381 43 H 8.515118 9.743146 10.027324 9.145518 7.828111 31 32 33 34 35 31 C 0.000000 32 H 15.008782 0.000000 33 H 13.459404 4.166778 0.000000 34 H 10.014519 5.505059 6.080279 0.000000 35 H 9.845779 7.895432 7.002094 4.191046 0.000000 36 H 8.644328 6.866967 4.866056 3.964627 5.170751 37 H 6.622290 9.745365 9.771665 5.007318 7.547364 38 H 4.583020 11.782019 11.258130 6.909665 8.579282 39 H 2.675574 14.046864 13.148574 9.030541 9.908002 40 H 2.676266 13.178803 11.221697 8.456155 7.752762 41 H 4.596074 10.709187 8.915575 6.112047 5.939364 42 H 11.090695 5.195540 2.573252 4.784619 6.269208 43 H 11.391895 4.810911 3.530583 4.754606 7.325203 36 37 38 39 40 36 H 0.000000 37 H 5.552095 0.000000 38 H 6.591050 2.279944 0.000000 39 H 8.313207 4.706318 2.453945 0.000000 40 H 6.588370 6.321215 4.956457 4.302971 0.000000 41 H 4.192254 4.776101 4.296115 4.955309 2.475528 42 H 2.492072 7.491976 8.824304 10.689307 8.994950 43 H 3.226175 6.971186 8.516668 10.593762 9.603699 41 42 43 41 H 0.000000 42 H 6.655161 0.000000 43 H 7.230198 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257174 0.0643487 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7249958657 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6908522035 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000019 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3045. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1169 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2148. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3234 361. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001292 -0.000000394 -0.000000108 2 9 -0.000000125 -0.000001702 0.000000030 3 9 -0.000001283 0.000001147 0.000000167 4 8 0.000001265 0.000000770 -0.000000204 5 1 0.000001258 0.000000770 0.000000007 6 7 0.000000343 0.000002055 -0.000000147 7 7 0.000001124 0.000001671 -0.000000052 8 7 0.000000534 0.000001724 0.000000071 9 7 -0.000000092 -0.000000010 0.000000006 10 7 -0.000001221 -0.000001815 0.000000245 11 6 0.000000577 0.000001502 0.000000069 12 6 -0.000000524 0.000002087 0.000000128 13 6 0.000000315 0.000001844 -0.000000181 14 6 0.000000087 0.000000372 0.000000059 15 6 -0.000000010 0.000000777 -0.000000175 16 6 0.000000040 -0.000000472 0.000000070 17 6 -0.000000659 -0.000001199 -0.000000007 18 6 -0.000001276 -0.000000899 0.000000032 19 6 -0.000001288 -0.000000052 0.000000092 20 6 -0.000001162 0.000000171 0.000000176 21 6 0.000000296 0.000000664 -0.000000054 22 6 0.000000354 0.000000001 0.000000043 23 6 0.000001352 -0.000000717 -0.000000203 24 6 0.000000457 -0.000000613 -0.000000007 25 6 0.000000138 -0.000000817 -0.000000076 26 6 0.000000646 -0.000001274 -0.000000048 27 6 0.000000310 -0.000001213 0.000000136 28 6 -0.000000595 -0.000001356 0.000000185 29 6 -0.000001148 -0.000001134 0.000000216 30 6 -0.000000713 -0.000000796 0.000000055 31 6 -0.000000672 -0.000002029 -0.000000535 32 1 0.000001180 0.000001431 -0.000000093 33 1 -0.000000669 0.000002407 0.000000129 34 1 0.000000651 -0.000000691 -0.000000059 35 1 -0.000001689 -0.000001408 0.000000114 36 1 -0.000000434 0.000000872 0.000000098 37 1 0.000001660 -0.000001037 -0.000000157 38 1 0.000001295 -0.000001297 -0.000000088 39 1 0.000000720 -0.000001772 -0.000000112 40 1 -0.000001675 -0.000001041 0.000000047 41 1 -0.000001066 -0.000000510 0.000000016 42 1 -0.000000318 0.000001916 0.000000069 43 1 0.000000724 0.000002066 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002407 RMS 0.000000914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000445 RMS 0.000000110 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 122 DE= -1.82D-12 DEPred=-1.36D-11 R= 1.34D-01 Trust test= 1.34D-01 RLast= 9.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.96907779D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19663 0.80337 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 -0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 0.00000 2.56054 R8 2.50022 0.00000 -0.00000 0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 0.00000 -0.00000 0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 -0.00000 0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 0.00000 -0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05247 -0.00000 -0.00000 0.00000 -0.00000 2.05247 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 0.00000 -0.00000 0.00000 2.97855 R22 2.77334 0.00000 -0.00000 0.00000 -0.00000 2.77333 R23 2.79124 0.00000 -0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 0.00000 -0.00000 2.77374 R25 2.99718 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 0.00000 0.00000 -0.00000 0.00000 2.04477 R28 2.73388 0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 -0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 -0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 0.00000 -0.00000 2.05060 R34 2.58413 0.00000 -0.00000 0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 0.00000 -0.00000 2.04108 R36 2.78910 0.00000 -0.00000 0.00000 -0.00000 2.78910 R37 2.64673 0.00000 -0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 -0.00000 0.00000 2.61820 R40 2.04898 0.00000 -0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 -0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 0.00000 -0.00000 2.09533 A7 2.27729 0.00000 0.00000 -0.00000 0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 -0.00000 0.00000 1.92621 A13 2.21286 -0.00000 0.00000 -0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 0.00000 -0.00000 2.14411 A15 1.92439 -0.00000 0.00000 0.00000 0.00000 1.92439 A16 1.89002 0.00000 0.00000 -0.00000 0.00000 1.89002 A17 1.90531 0.00000 -0.00000 0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 0.00000 -0.00000 0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 -0.00000 0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 -0.00000 -0.00000 2.11434 A25 2.11270 -0.00000 -0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 -0.00000 0.00000 -0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 -0.00000 0.00000 0.00000 0.00000 2.09335 A31 2.09809 -0.00000 0.00000 -0.00000 0.00000 2.09809 A32 2.08312 0.00000 -0.00000 0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 -0.00000 0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 0.00000 -0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 -0.00000 -0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 -0.00000 0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 -0.00000 0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 0.00000 -0.00000 -0.00000 -0.00000 2.12946 A47 1.92664 -0.00000 0.00000 -0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 -0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 0.00000 -0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 0.00000 -0.00000 2.20792 A58 2.11825 0.00000 -0.00000 0.00000 -0.00000 2.11825 A59 2.08788 0.00000 -0.00000 0.00000 -0.00000 2.08788 A60 2.07705 -0.00000 0.00000 -0.00000 0.00000 2.07705 A61 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 -0.00000 0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 -0.00000 0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 0.00000 2.09908 A66 2.09549 0.00000 -0.00000 0.00000 -0.00000 2.09549 A67 2.09702 0.00000 0.00000 -0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 -0.00000 0.00000 -0.00000 2.08846 A71 2.09532 0.00000 -0.00000 0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 0.00000 -0.00000 0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13246 -0.00000 -0.00000 0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84933 0.00000 0.00001 -0.00000 0.00001 -0.84933 D6 1.68033 -0.00000 0.00001 -0.00000 0.00001 1.68033 D7 2.90251 0.00000 0.00001 -0.00000 0.00001 2.90252 D8 -0.00796 -0.00000 -0.00000 0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 -0.00000 0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 -0.00000 0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 -0.00000 0.00000 -0.00074 D13 3.11801 -0.00000 -0.00000 0.00000 -0.00000 3.11801 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 0.00000 -0.00000 -0.00421 D17 3.13527 0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 -0.00000 0.00000 -3.11981 D19 0.01967 0.00000 0.00000 -0.00000 0.00000 0.01967 D20 -0.84168 -0.00000 -0.00001 0.00000 -0.00001 -0.84168 D21 -2.99533 -0.00000 -0.00001 0.00000 -0.00001 -2.99534 D22 1.21491 -0.00000 -0.00001 0.00000 -0.00001 1.21490 D23 2.27160 -0.00000 -0.00002 0.00001 -0.00001 2.27159 D24 0.11794 -0.00000 -0.00002 0.00001 -0.00001 0.11793 D25 -1.95500 -0.00000 -0.00002 0.00001 -0.00001 -1.95501 D26 -0.00365 0.00000 0.00000 -0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 -0.00000 0.00000 -3.13043 D28 -0.00254 -0.00000 -0.00000 0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17678 -0.00000 -0.00000 0.00000 -0.00000 1.17677 D31 -1.31005 -0.00000 -0.00000 0.00000 -0.00000 -1.31005 D32 -2.61581 0.00000 -0.00000 0.00000 -0.00000 -2.61581 D33 -2.99542 -0.00000 -0.00000 0.00000 -0.00000 -2.99542 D34 0.80094 -0.00000 -0.00000 0.00000 -0.00000 0.80094 D35 -0.50482 0.00000 -0.00000 0.00000 -0.00000 -0.50482 D36 -0.89806 -0.00000 -0.00000 0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 -0.00000 0.00000 -0.00000 2.89829 D38 1.59253 0.00000 -0.00000 0.00000 -0.00000 1.59253 D39 -0.03307 -0.00000 0.00000 0.00000 0.00000 -0.03307 D40 -2.58385 -0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44361 -0.00000 0.00000 0.00000 0.00000 2.44362 D42 -0.10716 -0.00000 0.00000 0.00000 0.00000 -0.10716 D43 0.08074 0.00000 -0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 0.00000 -0.00000 0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 -0.00000 -0.00000 0.00000 -0.00000 0.19780 D47 -2.87880 -0.00000 0.00001 -0.00000 0.00000 -2.87879 D48 0.27920 -0.00000 0.00000 -0.00000 0.00000 0.27920 D49 -0.25760 0.00000 0.00001 -0.00000 0.00000 -0.25760 D50 2.90040 0.00000 0.00000 -0.00000 0.00000 2.90040 D51 2.30481 0.00000 0.00001 -0.00000 0.00001 2.30481 D52 -0.82038 0.00000 0.00001 -0.00000 0.00001 -0.82037 D53 0.02712 -0.00000 -0.00001 0.00000 -0.00001 0.02711 D54 3.06911 0.00000 -0.00001 0.00000 -0.00000 3.06911 D55 -2.54457 -0.00000 -0.00001 0.00000 -0.00001 -2.54458 D56 0.49742 -0.00000 -0.00001 0.00000 -0.00001 0.49741 D57 1.18260 0.00000 -0.00001 0.00000 -0.00001 1.18259 D58 -2.05860 0.00000 -0.00001 0.00000 -0.00001 -2.05860 D59 -0.23421 0.00000 -0.00000 0.00000 -0.00000 -0.23422 D60 -2.57215 0.00000 -0.00000 0.00000 -0.00000 -2.57215 D61 2.28111 0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 0.00000 -0.00000 0.00000 -0.05682 D63 3.12939 0.00000 -0.00000 0.00000 -0.00000 3.12939 D64 -0.20668 0.00000 -0.00000 0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 -0.00000 0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 0.00000 -0.00000 -2.84725 D68 0.46482 0.00000 -0.00000 -0.00000 -0.00000 0.46481 D69 0.48524 -0.00000 -0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 -0.00000 -0.00000 -2.48589 D71 -0.25182 0.00000 0.00000 -0.00000 0.00000 -0.25182 D72 2.70798 -0.00000 0.00000 0.00000 0.00000 2.70799 D73 2.79024 0.00000 0.00000 -0.00000 0.00000 2.79025 D74 -0.24871 0.00000 0.00000 -0.00000 0.00000 -0.24871 D75 -0.05480 0.00000 0.00001 0.00000 0.00002 -0.05478 D76 3.07013 0.00000 0.00001 0.00000 0.00002 3.07014 D77 1.28101 0.00000 0.00002 0.00000 0.00002 1.28103 D78 -1.87725 0.00000 0.00001 0.00000 0.00002 -1.87723 D79 -2.67223 0.00000 0.00001 0.00000 0.00001 -2.67222 D80 0.45269 0.00000 0.00001 0.00000 0.00001 0.45271 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D83 -3.12192 0.00000 0.00000 -0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 -0.00000 0.00000 0.00956 D85 -2.95257 0.00000 0.00002 -0.00000 0.00002 -2.95255 D86 0.18959 0.00000 0.00002 -0.00000 0.00002 0.18961 D87 0.19957 0.00000 0.00002 -0.00000 0.00002 0.19959 D88 -2.94146 0.00000 0.00002 -0.00000 0.00002 -2.94144 D89 -3.13207 -0.00000 -0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 -0.00000 0.00000 -3.12037 D93 3.13406 -0.00000 0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 0.00000 0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 -0.00000 0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 0.00000 -0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14130 -0.00000 0.00000 -0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 -0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.735102D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721799 5.243766 7.310621 2 9 0 -1.084168 8.017441 3.886577 3 9 0 3.937988 9.708417 4.055878 4 8 0 3.114099 5.633791 4.849462 5 1 0 3.284146 5.418550 3.910721 6 7 0 5.213019 7.482209 0.928340 7 7 0 4.354775 6.046525 2.436336 8 7 0 4.959646 7.083866 3.063288 9 7 0 2.065431 7.505617 8.473208 10 7 0 -0.534358 9.408720 15.377008 11 6 0 4.530788 6.334509 1.159232 12 6 0 5.460283 7.926989 2.149619 13 6 0 4.959979 7.156847 4.514396 14 6 0 3.561066 6.918541 5.052951 15 6 0 2.448744 8.030808 4.953223 16 6 0 1.090570 7.559632 4.614006 17 6 0 0.150191 8.435695 4.211088 18 6 0 0.392190 9.854507 4.357278 19 6 0 1.681696 10.263484 4.334105 20 6 0 2.691157 9.395237 4.469484 21 6 0 3.116202 7.540177 6.305737 22 6 0 2.334981 6.873594 7.367697 23 6 0 1.062591 5.467381 8.877203 24 6 0 1.343716 6.721203 9.345027 25 6 0 0.941887 7.282064 10.649764 26 6 0 0.408184 6.470602 11.658890 27 6 0 0.024737 7.012437 12.875020 28 6 0 0.177396 8.385442 13.100767 29 6 0 0.716111 9.205949 12.103688 30 6 0 1.093956 8.652881 10.890251 31 6 0 -0.216161 8.951371 14.359649 32 1 0 4.154092 5.693275 0.375759 33 1 0 5.983898 8.833309 2.413903 34 1 0 0.855415 6.507566 4.707210 35 1 0 -0.445377 10.491029 4.637732 36 1 0 3.761031 8.313035 6.711186 37 1 0 0.503648 4.675714 9.354120 38 1 0 0.298330 5.402910 11.505215 39 1 0 -0.386208 6.376953 13.651024 40 1 0 0.834984 10.268814 12.280746 41 1 0 1.511535 9.282075 10.113521 42 1 0 5.357482 8.124355 4.806938 43 1 0 5.603530 6.368714 4.913132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224060 0.000000 3 F 5.952978 5.301897 0.000000 4 O 2.854457 4.922843 4.232155 0.000000 5 H 3.745771 5.083009 4.341835 0.977998 0.000000 6 N 7.611357 6.977980 4.045146 4.816359 4.107778 7 N 5.597825 5.964043 4.025678 2.744595 1.927281 8 N 5.648846 6.170661 2.986183 2.949436 2.509725 9 N 2.566253 5.587407 5.279356 4.211291 5.163080 10 N 9.354339 11.587404 12.176193 11.763951 12.727064 11 C 6.849798 6.465168 4.486115 4.014450 3.156547 12 C 6.914615 6.771636 3.020711 4.248822 3.758899 13 C 4.686637 6.137304 2.786613 2.416452 2.488879 14 C 3.359293 4.913879 2.986575 1.375416 1.905610 15 C 3.722012 3.690444 2.416081 2.489810 2.934041 16 C 3.610182 2.338424 3.610619 2.803386 3.144935 17 C 4.718630 1.343088 3.998914 4.128309 4.360625 18 C 5.634627 2.403331 3.561582 5.046333 5.314182 19 C 5.835993 3.590960 2.340163 4.873543 5.120594 20 C 5.123126 4.060934 1.350459 3.804174 4.059297 21 C 2.868389 4.870649 3.230861 2.398968 3.203999 22 C 1.742294 5.011702 4.644781 2.913013 3.868947 23 C 1.714274 6.001477 7.035585 4.523171 5.440922 24 C 2.542552 6.113062 6.605209 4.952457 5.915560 25 C 3.989084 7.098336 7.638268 6.409275 7.373843 26 C 4.705119 8.064036 8.986030 7.374994 8.331392 27 C 6.080358 9.112180 10.017939 8.709444 9.670723 28 C 6.766173 9.307431 9.884449 9.180406 10.144520 29 C 6.299507 8.495556 8.683330 8.434125 9.384237 30 C 4.982971 7.362028 7.477387 7.048902 7.998229 31 C 8.197000 10.550398 11.135428 10.608517 11.572081 32 H 7.362773 6.720637 5.450811 4.593380 3.650785 33 H 7.418097 7.265808 2.765438 4.940102 4.603228 34 H 3.020854 2.591360 4.491317 2.425978 2.778324 35 H 6.274931 2.662879 4.490537 6.025567 6.337817 36 H 3.733390 5.616204 3.004840 3.326092 4.055622 37 H 2.445907 6.601691 8.074289 5.293799 6.157399 38 H 4.432404 8.172559 9.342222 7.230554 8.160373 39 H 6.777058 9.925864 11.039209 9.501155 10.452920 40 H 7.123179 8.900219 8.808583 9.049960 9.979017 41 H 4.920202 6.863804 6.539455 6.602159 7.519555 42 H 5.271093 6.507946 2.255727 3.352236 3.524672 43 H 4.699075 6.964009 3.829168 2.596427 2.699479 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175139 6.619205 6.149926 0.000000 10 N 15.668688 14.236185 13.682716 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806646 15.402975 12 C 1.323061 2.200114 1.340256 7.189600 14.597776 13 C 3.609666 2.432575 1.452942 4.916527 12.379621 14 C 4.478738 2.870029 2.437646 3.778854 11.382426 15 C 4.913437 3.728948 3.282253 3.579532 10.929448 16 C 5.530345 4.205565 4.195334 3.980793 11.040911 17 C 6.108830 5.151349 5.125987 4.764332 11.229121 18 C 6.373838 5.821755 5.496592 5.025724 11.067595 19 C 5.639590 5.341313 4.740243 4.988512 11.295451 20 C 4.749650 4.256195 3.530704 4.471242 11.374454 21 C 5.772036 4.328663 3.757656 2.408992 9.955199 22 C 7.079466 5.392767 5.045891 1.301639 8.877445 23 C 9.190757 7.256628 7.183430 2.307229 7.767359 24 C 9.294690 7.566484 7.257184 1.377042 6.865471 25 C 10.620203 8.979686 8.586983 2.459618 5.389694 26 C 11.800614 10.040464 9.745577 3.737150 4.831700 27 C 13.033117 11.342326 10.983101 4.876844 3.509231 28 C 13.203838 11.689788 11.194419 5.074749 2.595180 29 C 12.168890 10.801831 10.209783 4.229915 3.509901 30 C 10.843285 9.428400 8.869426 2.846415 4.832565 31 C 14.561404 13.095686 12.565203 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556621 16.150032 33 H 2.150959 3.228113 2.128696 7.337052 14.521048 34 H 5.849659 4.197017 4.458622 4.079581 11.144179 35 H 7.404731 6.902262 6.580419 5.470624 10.794043 36 H 6.019954 4.874828 4.031711 2.575210 9.733826 37 H 10.052281 8.035299 8.076489 3.350152 7.730070 38 H 11.846854 9.955579 9.788749 4.091099 5.632997 39 H 13.944161 12.180121 11.881836 5.839024 3.491787 40 H 12.482367 11.275153 10.588591 4.862778 3.493093 41 H 10.065190 8.802953 8.150299 2.480571 5.648540 42 H 3.934049 3.307954 2.069108 4.966082 12.169213 43 H 4.155832 2.792439 2.085174 5.146342 12.506318 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536847 0.000000 14 C 4.054936 3.612940 1.517824 0.000000 15 C 4.648301 4.115865 2.694936 1.576180 0.000000 16 C 5.027076 5.030164 3.891592 2.589792 1.477061 17 C 5.737459 5.718873 4.986132 3.826821 2.449090 18 C 6.304433 5.854456 5.307237 4.375573 2.812551 19 C 5.799482 4.950648 4.520049 3.903513 2.440597 20 C 4.869299 3.899435 3.187470 2.689089 1.467800 21 C 5.471856 4.787239 2.599108 1.467585 1.586037 22 C 6.607361 6.172965 3.887438 2.619800 2.679883 23 C 8.505726 8.405341 6.089172 4.793031 4.887760 24 C 8.792850 8.376989 6.049971 4.835028 4.714244 25 C 10.190597 9.648020 7.335086 6.190037 5.939850 26 C 11.280833 10.866048 8.499033 7.333467 7.180814 27 C 12.570751 12.058848 9.709661 8.584824 8.346722 28 C 12.874728 12.167446 9.904965 8.852591 8.465652 29 C 11.940605 11.100739 8.933454 7.939704 7.450646 30 C 10.577306 9.797468 7.604984 6.570284 6.121334 31 C 14.269986 13.503933 11.266843 10.247656 9.819878 32 H 1.080236 3.137226 4.463161 4.871251 5.415297 33 H 3.151148 1.079553 2.875936 4.062146 4.426000 34 H 5.111405 5.455350 4.160071 2.758439 2.217991 35 H 7.357910 6.902306 6.352154 5.383927 3.811582 36 H 5.944013 4.883071 2.756834 2.175855 2.211829 37 H 9.280390 9.329729 7.031204 5.733945 5.865828 38 H 11.216994 10.979249 8.583637 7.387441 7.379616 39 H 13.424736 12.994860 10.614515 9.476347 9.296448 40 H 12.362273 11.380566 9.328243 8.420028 7.829782 41 H 9.898653 8.991808 6.910757 5.949474 5.391911 42 H 4.146413 2.666621 1.086123 2.177527 2.913917 43 H 3.904320 3.175806 1.092841 2.119792 3.566068 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781832 2.387771 1.353006 0.000000 20 C 2.439716 2.728369 2.347077 1.338354 0.000000 21 C 2.639227 3.739884 4.070978 3.655344 2.644568 22 C 3.098713 4.144593 4.660784 4.595738 3.858132 23 C 4.749015 5.604997 6.334511 6.635181 6.124399 24 C 4.811404 5.542681 5.966627 6.145837 5.721623 25 C 6.043966 6.588945 6.820192 7.023085 6.761753 26 C 7.161147 7.707004 8.047646 8.346272 8.090303 27 C 8.347442 8.780953 8.986898 9.287736 9.134581 28 C 8.575603 8.889864 8.868647 9.090892 9.046421 29 C 7.677625 7.950265 7.780259 7.900453 7.887820 30 C 6.370750 6.749007 6.679530 6.776616 6.657957 31 C 9.930863 10.168256 10.061470 10.287615 10.318182 32 H 5.552584 6.185615 6.878972 6.532079 5.709929 33 H 5.514288 6.117198 6.007225 4.923568 3.922158 34 H 1.082048 2.112146 3.396917 3.863789 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478095 4.393598 4.389318 3.711926 2.709431 37 H 5.579439 6.380687 7.197274 7.603388 7.135738 38 H 7.264149 7.900887 8.421314 8.772895 8.435983 39 H 9.232947 9.676701 9.953543 10.304675 10.143022 40 H 8.135349 8.303533 7.946639 7.991623 8.076158 41 H 5.778294 6.116235 5.891939 5.864619 5.767102 42 H 4.308443 5.250510 5.277286 4.279118 2.972929 43 H 4.677026 5.874026 6.294267 5.557454 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093734 4.721153 3.028611 2.508382 1.400587 27 C 7.279502 5.973869 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209333 4.270314 2.794514 29 C 6.492417 5.521796 4.950469 3.765377 2.422025 30 C 5.132773 4.136954 3.768389 2.486258 1.400036 31 C 8.829587 7.727411 6.620469 5.705550 4.229765 32 H 6.297055 7.320486 9.048920 9.455295 10.881070 33 H 5.004223 6.457179 8.793349 8.604229 9.780472 34 H 2.955119 3.066151 4.302760 4.668342 5.993435 35 H 4.916769 5.316854 6.744192 6.290554 6.954602 36 H 1.085129 2.129934 4.480062 3.913370 4.952057 37 H 4.931858 3.482863 1.080094 2.211295 2.943435 38 H 6.288313 4.840446 2.737645 2.738091 2.162679 39 H 8.220293 6.865255 5.071066 4.653252 3.404501 40 H 6.953427 6.157561 5.889794 4.632796 3.404733 41 H 4.484237 3.744114 4.035087 2.678957 2.147580 42 H 2.758804 4.154204 6.486344 6.218795 7.371943 43 H 3.081960 4.118642 6.094784 6.157269 7.448091 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914071 13.229637 13.601019 12.716246 11.343643 33 H 11.051731 12.176295 12.170667 11.035415 9.787368 34 H 6.966149 8.225451 8.627742 7.874552 6.548990 35 H 8.135667 8.954024 8.743244 7.664268 6.696442 36 H 6.254272 7.324227 7.326284 6.256830 4.969242 37 H 2.922791 4.252808 5.282603 5.303612 4.304187 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612764 9.734911 9.782079 8.715202 7.447395 43 H 8.515119 9.743150 10.027338 9.145538 7.828131 31 32 33 34 35 31 C 0.000000 32 H 15.008780 0.000000 33 H 13.459403 4.166778 0.000000 34 H 10.014491 5.505071 6.080270 0.000000 35 H 9.845749 7.895440 7.002073 4.191046 0.000000 36 H 8.644334 6.866970 4.866052 3.964624 5.170758 37 H 6.622288 9.745364 9.771660 5.007313 7.547374 38 H 4.583020 11.782020 11.258121 6.909665 8.579300 39 H 2.675573 14.046864 13.148568 9.030531 9.908005 40 H 2.676266 13.178799 11.221701 8.456113 7.752701 41 H 4.596074 10.709183 8.915579 6.112003 5.939305 42 H 11.090705 5.195541 2.573252 4.784617 6.269207 43 H 11.391909 4.810908 3.530588 4.754606 7.325204 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591043 2.279952 0.000000 39 H 8.313204 4.706320 2.453946 0.000000 40 H 6.588385 6.321210 4.956457 4.302970 0.000000 41 H 4.192273 4.776096 4.296114 4.955309 2.475528 42 H 2.492071 7.491975 8.824296 10.689306 8.994971 43 H 3.226172 6.971185 8.516659 10.593762 9.603726 41 42 43 41 H 0.000000 42 H 6.655182 0.000000 43 H 7.230224 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257179 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7253167658 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6911730974 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000009 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1797 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2999 2907. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001358 -0.000000289 -0.000000110 2 9 -0.000000265 -0.000001752 -0.000000028 3 9 -0.000001095 0.000001174 0.000000056 4 8 0.000001173 0.000000685 -0.000000086 5 1 0.000001285 0.000000766 -0.000000089 6 7 0.000000208 0.000001988 0.000000073 7 7 0.000000825 0.000001435 -0.000000067 8 7 0.000000411 0.000001827 0.000000014 9 7 0.000000046 -0.000000136 -0.000000070 10 7 -0.000001144 -0.000001920 0.000000092 11 6 0.000000800 0.000001649 -0.000000041 12 6 -0.000000182 0.000002142 -0.000000053 13 6 0.000000204 0.000001727 0.000000082 14 6 0.000000346 0.000000880 0.000000013 15 6 -0.000000202 0.000000150 0.000000132 16 6 -0.000000020 -0.000000474 -0.000000046 17 6 -0.000000304 -0.000001092 0.000000028 18 6 -0.000001228 -0.000000748 0.000000053 19 6 -0.000001736 -0.000000255 0.000000106 20 6 -0.000001043 0.000000426 0.000000144 21 6 0.000000068 0.000000605 -0.000000065 22 6 0.000000381 0.000000129 0.000000008 23 6 0.000001187 -0.000000748 -0.000000118 24 6 0.000000496 -0.000000564 -0.000000052 25 6 0.000000127 -0.000000876 -0.000000028 26 6 0.000000557 -0.000001250 -0.000000056 27 6 0.000000251 -0.000001460 -0.000000037 28 6 -0.000000529 -0.000001394 0.000000056 29 6 -0.000000987 -0.000001078 0.000000111 30 6 -0.000000628 -0.000000771 0.000000048 31 6 -0.000000840 -0.000001757 -0.000000077 32 1 0.000001158 0.000001445 -0.000000046 33 1 -0.000000658 0.000002367 0.000000111 34 1 0.000000657 -0.000000629 -0.000000081 35 1 -0.000001605 -0.000001442 0.000000136 36 1 -0.000000423 0.000000898 0.000000053 37 1 0.000001655 -0.000001071 -0.000000145 38 1 0.000001194 -0.000001270 -0.000000124 39 1 0.000000614 -0.000001771 -0.000000101 40 1 -0.000001579 -0.000001024 0.000000102 41 1 -0.000000992 -0.000000526 0.000000069 42 1 -0.000000279 0.000001932 0.000000052 43 1 0.000000739 0.000002069 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002367 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000038 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= -5.00D-12 DEPred=-5.74D-11 R= 8.72D-02 Trust test= 8.72D-02 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.59786178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81244 0.18756 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 -0.00000 0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 -0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 -0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 -0.00000 0.00000 2.50022 R9 2.55987 0.00000 -0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53272 0.00000 -0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R20 2.06517 0.00000 -0.00000 0.00000 0.00000 2.06517 R21 2.97855 -0.00000 -0.00000 -0.00000 -0.00000 2.97855 R22 2.77333 -0.00000 0.00000 0.00000 0.00000 2.77333 R23 2.79124 -0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99718 R26 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 0.00000 -0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 0.00000 -0.00000 0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 0.00000 -0.00000 0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 0.00000 -0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 -0.00000 0.00000 -0.00000 2.04716 A1 1.55417 -0.00000 0.00000 -0.00000 0.00000 1.55417 A2 1.86615 0.00000 -0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 -0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 0.00000 -0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 -0.00000 0.00000 -0.00000 1.92621 A13 2.21286 0.00000 -0.00000 0.00000 -0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 0.00000 2.14411 A15 1.92439 0.00000 -0.00000 0.00000 0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 -0.00000 0.00000 0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 -0.00000 0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 -0.00000 0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 0.00000 -0.00000 0.00000 0.00000 2.09335 A31 2.09809 0.00000 -0.00000 0.00000 0.00000 2.09809 A32 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00000 2.11885 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 -0.00000 0.00000 -0.00000 2.02696 A46 2.12946 -0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 0.00000 -0.00000 0.00000 0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 0.00000 -0.00000 0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 0.00000 -0.00000 0.00000 2.08788 A60 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 -0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 0.00000 -0.00000 2.07312 A64 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 -0.00000 0.00000 -0.00000 2.09702 A68 2.09245 -0.00000 0.00000 -0.00000 0.00000 2.09245 A69 2.09371 0.00000 -0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 -0.00000 0.00000 0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 A77 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84933 -0.00000 -0.00000 -0.00000 -0.00000 -0.84933 D6 1.68033 0.00000 -0.00000 -0.00000 -0.00000 1.68033 D7 2.90252 0.00000 -0.00000 -0.00000 -0.00000 2.90251 D8 -0.00796 -0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 -0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 0.00000 0.00000 0.00000 0.00000 3.11801 D14 0.00550 0.00000 -0.00000 0.00000 0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 -0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 -0.00000 -0.00000 -0.00000 0.01967 D20 -0.84168 0.00000 0.00000 0.00001 0.00001 -0.84168 D21 -2.99534 0.00000 0.00000 0.00001 0.00001 -2.99533 D22 1.21490 0.00000 0.00000 0.00001 0.00001 1.21491 D23 2.27159 0.00000 0.00000 0.00001 0.00001 2.27160 D24 0.11793 0.00000 0.00000 0.00001 0.00001 0.11794 D25 -1.95501 0.00000 0.00000 0.00001 0.00001 -1.95500 D26 -0.00365 -0.00000 -0.00000 0.00000 -0.00000 -0.00365 D27 -3.13043 -0.00000 -0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13482 D30 1.17677 -0.00000 0.00000 -0.00000 0.00000 1.17678 D31 -1.31005 -0.00000 0.00000 -0.00000 -0.00000 -1.31005 D32 -2.61581 -0.00000 0.00000 -0.00000 -0.00000 -2.61581 D33 -2.99542 0.00000 0.00000 -0.00000 0.00000 -2.99542 D34 0.80094 0.00000 0.00000 -0.00000 -0.00000 0.80093 D35 -0.50482 -0.00000 0.00000 -0.00000 -0.00000 -0.50482 D36 -0.89807 0.00000 0.00000 -0.00000 0.00000 -0.89807 D37 2.89829 0.00000 0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 -0.00000 0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 0.00000 -0.00000 0.00000 0.00000 -0.03307 D40 -2.58384 0.00000 -0.00000 0.00000 0.00000 -2.58384 D41 2.44362 0.00000 -0.00000 0.00000 0.00000 2.44362 D42 -0.10716 0.00000 -0.00000 0.00000 0.00000 -0.10716 D43 0.08074 -0.00000 0.00000 -0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 0.00000 0.00000 0.00000 0.00000 0.19780 D47 -2.87879 -0.00000 -0.00000 -0.00000 -0.00000 -2.87880 D48 0.27920 -0.00000 -0.00000 -0.00000 -0.00000 0.27920 D49 -0.25760 -0.00000 -0.00000 -0.00000 -0.00000 -0.25760 D50 2.90040 -0.00000 -0.00000 -0.00000 -0.00000 2.90040 D51 2.30481 -0.00000 -0.00000 -0.00000 -0.00001 2.30481 D52 -0.82037 -0.00000 -0.00000 -0.00000 -0.00000 -0.82038 D53 0.02711 0.00000 0.00000 0.00001 0.00001 0.02712 D54 3.06911 -0.00000 0.00000 0.00000 0.00000 3.06911 D55 -2.54458 0.00000 0.00000 0.00001 0.00001 -2.54457 D56 0.49741 -0.00000 0.00000 0.00000 0.00000 0.49742 D57 1.18259 0.00000 0.00000 0.00001 0.00001 1.18260 D58 -2.05860 -0.00000 0.00000 0.00000 0.00001 -2.05860 D59 -0.23422 -0.00000 0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 -0.00000 0.00000 0.00000 0.00000 -2.57215 D61 2.28111 -0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05682 -0.00000 -0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D64 -0.20668 -0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 -0.00000 0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84725 -0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46481 0.00000 0.00000 0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48589 0.00000 0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70799 -0.00000 -0.00000 -0.00000 -0.00000 2.70798 D73 2.79025 -0.00000 -0.00000 -0.00000 -0.00001 2.79024 D74 -0.24871 -0.00000 -0.00000 -0.00000 -0.00000 -0.24871 D75 -0.05478 -0.00000 -0.00000 0.00000 -0.00000 -0.05478 D76 3.07014 -0.00000 -0.00000 0.00000 -0.00000 3.07014 D77 1.28103 -0.00000 -0.00000 0.00000 -0.00000 1.28103 D78 -1.87723 -0.00000 -0.00000 0.00000 -0.00000 -1.87723 D79 -2.67222 -0.00000 -0.00000 0.00000 -0.00000 -2.67222 D80 0.45271 -0.00000 -0.00000 0.00000 -0.00000 0.45271 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 -0.00000 -0.00000 0.00000 -0.00000 0.00956 D85 -2.95255 -0.00000 -0.00000 -0.00000 -0.00000 -2.95255 D86 0.18961 -0.00000 -0.00000 -0.00000 -0.00000 0.18961 D87 0.19959 -0.00000 -0.00000 -0.00000 -0.00000 0.19958 D88 -2.94144 -0.00000 -0.00000 -0.00000 -0.00001 -2.94144 D89 -3.13207 -0.00000 -0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 -0.00000 0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 -0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 -0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 -0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 -0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 -0.00000 0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.109229D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721797 5.243768 7.310621 2 9 0 -1.084173 8.017438 3.886578 3 9 0 3.937980 9.708415 4.055865 4 8 0 3.114099 5.633792 4.849462 5 1 0 3.284144 5.418551 3.910720 6 7 0 5.213034 7.482205 0.928342 7 7 0 4.354772 6.046529 2.436336 8 7 0 4.959648 7.083867 3.063289 9 7 0 2.065428 7.505618 8.473206 10 7 0 -0.534353 9.408719 15.377010 11 6 0 4.530793 6.334510 1.159232 12 6 0 5.460295 7.926985 2.149621 13 6 0 4.959978 7.156850 4.514397 14 6 0 3.561064 6.918543 5.052950 15 6 0 2.448741 8.030807 4.953220 16 6 0 1.090567 7.559630 4.614003 17 6 0 0.150186 8.435692 4.211088 18 6 0 0.392183 9.854505 4.357281 19 6 0 1.681689 10.263481 4.334105 20 6 0 2.691152 9.395237 4.469480 21 6 0 3.116198 7.540179 6.305735 22 6 0 2.334978 6.873596 7.367696 23 6 0 1.062590 5.467382 8.877202 24 6 0 1.343714 6.721204 9.345026 25 6 0 0.941887 7.282064 10.649764 26 6 0 0.408181 6.470603 11.658889 27 6 0 0.024735 7.012437 12.875020 28 6 0 0.177398 8.385441 13.100769 29 6 0 0.716117 9.205948 12.103691 30 6 0 1.093961 8.652881 10.890253 31 6 0 -0.216156 8.951371 14.359651 32 1 0 4.154096 5.693278 0.375759 33 1 0 5.983916 8.833302 2.413906 34 1 0 0.855414 6.507564 4.707206 35 1 0 -0.445382 10.491026 4.637741 36 1 0 3.761026 8.313038 6.711184 37 1 0 0.503649 4.675713 9.354120 38 1 0 0.298322 5.402912 11.505212 39 1 0 -0.386213 6.376954 13.651022 40 1 0 0.834994 10.268813 12.280750 41 1 0 1.511542 9.282074 10.113524 42 1 0 5.357479 8.124359 4.806939 43 1 0 5.603529 6.368719 4.913136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224058 0.000000 3 F 5.952981 5.301894 0.000000 4 O 2.854457 4.922845 4.232155 0.000000 5 H 3.745771 5.083009 4.341831 0.977998 0.000000 6 N 7.611361 6.977997 4.045142 4.816362 4.107781 7 N 5.597824 5.964043 4.025668 2.744595 1.927281 8 N 5.648846 6.170667 2.986179 2.949437 2.509727 9 N 2.566253 5.587406 5.279363 4.211291 5.163080 10 N 9.354339 11.587406 12.176202 11.763951 12.727064 11 C 6.849800 6.465176 4.486106 4.014452 3.156549 12 C 6.914618 6.771652 3.020713 4.248825 3.758902 13 C 4.686637 6.137306 2.786614 2.416452 2.488880 14 C 3.359293 4.913880 2.986576 1.375416 1.905609 15 C 3.722012 3.690444 2.416082 2.489809 2.934039 16 C 3.610182 2.338424 3.610618 2.803387 3.144933 17 C 4.718627 1.343088 3.998912 4.128310 4.360625 18 C 5.634624 2.403332 3.561582 5.046334 5.314182 19 C 5.835990 3.590958 2.340164 4.873542 5.120592 20 C 5.123127 4.060934 1.350458 3.804174 4.059295 21 C 2.868389 4.870648 3.230866 2.398968 3.203998 22 C 1.742294 5.011700 4.644786 2.913013 3.868947 23 C 1.714274 6.001475 7.035590 4.523171 5.440922 24 C 2.542552 6.113061 6.605216 4.952457 5.915560 25 C 3.989084 7.098336 7.638276 6.409275 7.373842 26 C 4.705119 8.064033 8.986038 7.374994 8.331392 27 C 6.080358 9.112177 10.017948 8.709444 9.670723 28 C 6.766173 9.307432 9.884458 9.180406 10.144520 29 C 6.299507 8.495560 8.683339 8.434125 9.384237 30 C 4.982971 7.362032 7.477397 7.048902 7.998229 31 C 8.197000 10.550399 11.135438 10.608516 11.572081 32 H 7.362774 6.720642 5.450799 4.593381 3.650786 33 H 7.418101 7.265830 2.765449 4.940106 4.603232 34 H 3.020856 2.591360 4.491315 2.425979 2.778321 35 H 6.274924 2.662881 4.490537 6.025567 6.337817 36 H 3.733390 5.616203 3.004848 3.326092 4.055622 37 H 2.445907 6.601690 8.074294 5.293799 6.157399 38 H 4.432404 8.172553 9.342229 7.230554 8.160373 39 H 6.777058 9.925860 11.039218 9.501155 10.452920 40 H 7.123179 8.900225 8.808593 9.049960 9.979016 41 H 4.920203 6.863810 6.539465 6.602159 7.519554 42 H 5.271092 6.507947 2.255731 3.352236 3.524673 43 H 4.699074 6.964011 3.829170 2.596427 2.699482 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175142 6.619203 6.149926 0.000000 10 N 15.668692 14.236183 13.682715 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402976 12 C 1.323061 2.200114 1.340256 7.189604 14.597779 13 C 3.609666 2.432576 1.452942 4.916526 12.379618 14 C 4.478740 2.870026 2.437646 3.778854 11.382426 15 C 4.913443 3.728944 3.282254 3.579533 10.929450 16 C 5.530355 4.205561 4.195337 3.980794 11.040915 17 C 6.108845 5.151348 5.125992 4.764330 11.229122 18 C 6.373855 5.821754 5.496597 5.025720 11.067593 19 C 5.639603 5.341309 4.740246 4.988509 11.295451 20 C 4.749656 4.256189 3.530704 4.471243 11.374457 21 C 5.772040 4.328661 3.757657 2.408992 9.955199 22 C 7.079470 5.392765 5.045891 1.301639 8.877445 23 C 9.190761 7.256627 7.183430 2.307229 7.767359 24 C 9.294694 7.566483 7.257184 1.377042 6.865471 25 C 10.620207 8.979684 8.586983 2.459618 5.389694 26 C 11.800618 10.040463 9.745577 3.737151 4.831699 27 C 13.033121 11.342324 10.983102 4.876845 3.509231 28 C 13.203842 11.689786 11.194418 5.074749 2.595180 29 C 12.168894 10.801828 10.209782 4.229915 3.509901 30 C 10.843289 9.428397 8.869425 2.846414 4.832565 31 C 14.561409 13.095684 12.565202 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556621 16.150033 33 H 2.150959 3.228113 2.128696 7.337058 14.521054 34 H 5.849666 4.197012 4.458623 4.079585 11.144186 35 H 7.404750 6.902261 6.580424 5.470615 10.794035 36 H 6.019957 4.874826 4.031711 2.575209 9.733824 37 H 10.052285 8.035298 8.076489 3.350153 7.730071 38 H 11.846858 9.955579 9.788750 4.091100 5.632997 39 H 13.944165 12.180120 11.881837 5.839024 3.491787 40 H 12.482371 11.275150 10.588590 4.862777 3.493093 41 H 10.065195 8.802950 8.150298 2.480570 5.648540 42 H 3.934049 3.307954 2.069108 4.966081 12.169210 43 H 4.155830 2.792443 2.085175 5.146339 12.506313 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054936 3.612943 1.517824 0.000000 15 C 4.648302 4.115873 2.694936 1.576179 0.000000 16 C 5.027078 5.030175 3.891593 2.589792 1.477062 17 C 5.737465 5.718889 4.986134 3.826821 2.449090 18 C 6.304440 5.854473 5.307238 4.375572 2.812551 19 C 5.799485 4.950662 4.520049 3.903511 2.440595 20 C 4.869298 3.899444 3.187470 2.689089 1.467800 21 C 5.471856 4.787243 2.599107 1.467586 1.586037 22 C 6.607362 6.172969 3.887438 2.619800 2.679883 23 C 8.505728 8.405344 6.089171 4.793031 4.887760 24 C 8.792851 8.376993 6.049969 4.835028 4.714245 25 C 10.190598 9.648024 7.335084 6.190037 5.939851 26 C 11.280835 10.866052 8.499032 7.333467 7.180816 27 C 12.570752 12.058851 9.709659 8.584824 8.346723 28 C 12.874729 12.167449 9.904963 8.852591 8.465655 29 C 11.940607 11.100743 8.933451 7.939704 7.450649 30 C 10.577307 9.797472 7.604981 6.570284 6.121337 31 C 14.269987 13.503936 11.266840 10.247656 9.819880 32 H 1.080236 3.137226 4.463162 4.871250 5.415296 33 H 3.151148 1.079553 2.875935 4.062151 4.426012 34 H 5.111406 5.455358 4.160071 2.758439 2.217991 35 H 7.357918 6.902324 6.352154 5.383925 3.811581 36 H 5.944013 4.883074 2.756834 2.175855 2.211829 37 H 9.280392 9.329733 7.031203 5.733945 5.865829 38 H 11.216995 10.979253 8.583637 7.387442 7.379616 39 H 13.424737 12.994864 10.614514 9.476347 9.296448 40 H 12.362274 11.380569 9.328239 8.420027 7.829786 41 H 9.898654 8.991812 6.910753 5.949473 5.391915 42 H 4.146412 2.666621 1.086123 2.177527 2.913916 43 H 3.904321 3.175803 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728369 2.347078 1.338354 0.000000 21 C 2.639227 3.739882 4.070975 3.655341 2.644568 22 C 3.098713 4.144590 4.660779 4.595735 3.858133 23 C 4.749016 5.604995 6.334507 6.635178 6.124400 24 C 4.811405 5.542680 5.966623 6.145834 5.721625 25 C 6.043968 6.588945 6.820188 7.023083 6.761756 26 C 7.161148 7.707001 8.047641 8.346269 8.090306 27 C 8.347443 8.780951 8.986893 9.287734 9.134583 28 C 8.575607 8.889864 8.868645 9.090892 9.046424 29 C 7.677630 7.950268 7.780259 7.900454 7.887825 30 C 6.370755 6.749009 6.679530 6.776617 6.657961 31 C 9.930867 10.168257 10.061468 10.287615 10.318185 32 H 5.552584 6.185618 6.878976 6.532079 5.709926 33 H 5.514303 6.117218 6.007249 4.923590 3.922174 34 H 1.082048 2.112145 3.396917 3.863787 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478095 4.393597 4.389315 3.711923 2.709432 37 H 5.579440 6.380686 7.197271 7.603385 7.135739 38 H 7.264148 7.900882 8.421307 8.772891 8.435984 39 H 9.232947 9.676698 9.953537 10.304671 10.143024 40 H 8.135355 8.303538 7.946641 7.991626 8.076163 41 H 5.778301 6.116241 5.891942 5.864622 5.767107 42 H 4.308443 5.250511 5.277287 4.279117 2.972929 43 H 4.677027 5.874028 6.294268 5.557453 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093735 4.721153 3.028611 2.508383 1.400587 27 C 7.279502 5.973869 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209333 4.270314 2.794514 29 C 6.492416 5.521796 4.950470 3.765377 2.422025 30 C 5.132772 4.136954 3.768390 2.486258 1.400036 31 C 8.829587 7.727410 6.620469 5.705550 4.229765 32 H 6.297054 7.320486 9.048921 9.455296 10.881071 33 H 5.004229 6.457184 8.793354 8.604235 9.780478 34 H 2.955121 3.066153 4.302763 4.668347 5.993440 35 H 4.916763 5.316846 6.744184 6.290545 6.954593 36 H 1.085129 2.129934 4.480062 3.913369 4.952057 37 H 4.931858 3.482863 1.080094 2.211295 2.943435 38 H 6.288314 4.840446 2.737644 2.738091 2.162679 39 H 8.220293 6.865255 5.071066 4.653252 3.404501 40 H 6.953426 6.157561 5.889794 4.632796 3.404733 41 H 4.484236 3.744114 4.035087 2.678957 2.147580 42 H 2.758804 4.154203 6.486343 6.218793 7.371941 43 H 3.081959 4.118640 6.094782 6.157266 7.448088 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914072 13.229638 13.601019 12.716247 11.343644 33 H 11.051736 12.176300 12.170672 11.035421 9.787373 34 H 6.966153 8.225455 8.627748 7.874559 6.548998 35 H 8.135655 8.954013 8.743236 7.664262 6.696437 36 H 6.254272 7.324227 7.326283 6.256828 4.969240 37 H 2.922790 4.252808 5.282603 5.303613 4.304188 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612763 9.734909 9.782076 8.715198 7.447391 43 H 8.515117 9.743147 10.027333 9.145532 7.828125 31 32 33 34 35 31 C 0.000000 32 H 15.008781 0.000000 33 H 13.459408 4.166778 0.000000 34 H 10.014497 5.505070 6.080281 0.000000 35 H 9.845741 7.895446 7.002097 4.191046 0.000000 36 H 8.644333 6.866969 4.866057 3.964625 5.170751 37 H 6.622288 9.745366 9.771665 5.007317 7.547367 38 H 4.583020 11.782021 11.258126 6.909667 8.579287 39 H 2.675573 14.046865 13.148573 9.030535 9.907993 40 H 2.676266 13.178800 11.221707 8.456121 7.752698 41 H 4.596074 10.709184 8.915584 6.112012 5.939303 42 H 11.090702 5.195540 2.573252 4.784618 6.269205 43 H 11.391904 4.810911 3.530583 4.754607 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591044 2.279951 0.000000 39 H 8.313204 4.706320 2.453946 0.000000 40 H 6.588382 6.321211 4.956457 4.302970 0.000000 41 H 4.192270 4.776097 4.296114 4.955309 2.475528 42 H 2.492070 7.491974 8.824297 10.689305 8.994966 43 H 3.226170 6.971182 8.516659 10.593760 9.603718 41 42 43 41 H 0.000000 42 H 6.655177 0.000000 43 H 7.230217 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257177 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7251403352 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6909966720 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1781. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3448 2680. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3243 239. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001321 -0.000000300 -0.000000116 2 9 -0.000000187 -0.000001734 -0.000000004 3 9 -0.000001190 0.000001171 0.000000161 4 8 0.000001157 0.000000684 -0.000000106 5 1 0.000001288 0.000000768 -0.000000065 6 7 0.000000145 0.000002054 -0.000000020 7 7 0.000001043 0.000001490 -0.000000051 8 7 0.000000399 0.000001771 0.000000047 9 7 -0.000000004 -0.000000116 0.000000029 10 7 -0.000001134 -0.000001947 0.000000014 11 6 0.000000726 0.000001594 -0.000000006 12 6 -0.000000273 0.000002105 0.000000065 13 6 0.000000302 0.000001746 -0.000000047 14 6 0.000000337 0.000000751 0.000000008 15 6 -0.000000200 0.000000421 -0.000000076 16 6 0.000000065 -0.000000521 0.000000031 17 6 -0.000000537 -0.000001034 0.000000006 18 6 -0.000001267 -0.000000982 0.000000087 19 6 -0.000001391 -0.000000091 0.000000101 20 6 -0.000001128 0.000000316 0.000000087 21 6 0.000000110 0.000000571 0.000000006 22 6 0.000000413 0.000000059 -0.000000004 23 6 0.000001242 -0.000000698 -0.000000124 24 6 0.000000461 -0.000000585 -0.000000029 25 6 0.000000142 -0.000000864 -0.000000031 26 6 0.000000619 -0.000001218 -0.000000112 27 6 0.000000265 -0.000001570 -0.000000055 28 6 -0.000000513 -0.000001451 -0.000000040 29 6 -0.000000960 -0.000001019 -0.000000017 30 6 -0.000000661 -0.000000835 0.000000020 31 6 -0.000000917 -0.000001637 0.000000208 32 1 0.000001170 0.000001437 -0.000000076 33 1 -0.000000682 0.000002418 0.000000104 34 1 0.000000644 -0.000000678 -0.000000049 35 1 -0.000001674 -0.000001387 0.000000076 36 1 -0.000000419 0.000000928 0.000000059 37 1 0.000001651 -0.000001055 -0.000000156 38 1 0.000001219 -0.000001276 -0.000000107 39 1 0.000000630 -0.000001774 -0.000000066 40 1 -0.000001617 -0.000000992 0.000000112 41 1 -0.000001023 -0.000000519 0.000000071 42 1 -0.000000294 0.000001931 0.000000062 43 1 0.000000722 0.000002068 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002418 RMS 0.000000901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000032 Search for a local minimum. Step number 124 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -1.91D-11 DEPred=-5.11D-12 R= 3.74D+00 Trust test= 3.74D+00 RLast= 3.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.77276312D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38950852D-03 Skip linear search -- no minimum in search direction. 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 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05247 -0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 -0.00000 0.00000 0.00000 0.00000 2.97855 R22 2.77333 0.00000 0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99718 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 -0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 -0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86616 A3 1.79420 -0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 -0.00000 0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 -0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 -0.00000 0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 -0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 0.00000 -0.00000 -0.00000 2.02453 A27 2.16552 -0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 -0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 -0.00000 0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 0.00000 -0.00000 -0.00000 2.05894 A42 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 -0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 0.00000 0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 -0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 0.00000 0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 0.00000 0.00000 0.00000 0.00000 2.07706 A61 2.10750 0.00000 0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 -0.00000 -0.00000 3.12291 D5 -0.84933 0.00000 0.00000 0.00001 0.00001 -0.84932 D6 1.68033 -0.00000 0.00000 0.00001 0.00001 1.68034 D7 2.90251 0.00000 0.00000 0.00001 0.00001 2.90252 D8 -0.00796 -0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 0.00000 0.00000 0.00000 -3.11980 D19 0.01967 0.00000 0.00000 0.00001 0.00001 0.01967 D20 -0.84168 -0.00000 0.00000 -0.00002 -0.00002 -0.84169 D21 -2.99533 -0.00000 0.00000 -0.00002 -0.00002 -2.99535 D22 1.21491 -0.00000 0.00000 -0.00002 -0.00002 1.21490 D23 2.27160 -0.00000 0.00000 -0.00002 -0.00002 2.27158 D24 0.11794 -0.00000 0.00000 -0.00002 -0.00002 0.11792 D25 -1.95500 -0.00000 0.00000 -0.00002 -0.00002 -1.95502 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17678 0.00000 0.00000 -0.00000 -0.00000 1.17677 D31 -1.31005 0.00000 0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61581 0.00000 0.00000 -0.00000 -0.00000 -2.61581 D33 -2.99542 -0.00000 0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 -0.00000 -0.00000 0.80093 D35 -0.50482 0.00000 0.00000 0.00000 0.00000 -0.50482 D36 -0.89807 -0.00000 0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 0.00000 0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 -0.00000 0.00000 0.00000 0.00000 -0.03307 D40 -2.58384 -0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 -0.00000 0.00000 -0.00000 -0.00000 2.44362 D42 -0.10716 -0.00000 0.00000 -0.00000 -0.00000 -0.10716 D43 0.08074 -0.00000 0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 -0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 0.00000 0.00000 0.00001 0.00001 -2.87879 D48 0.27920 0.00000 0.00000 0.00001 0.00001 0.27921 D49 -0.25760 0.00000 0.00000 0.00001 0.00001 -0.25759 D50 2.90040 0.00000 0.00000 0.00001 0.00001 2.90041 D51 2.30481 0.00000 0.00000 0.00001 0.00001 2.30482 D52 -0.82038 0.00000 0.00000 0.00001 0.00001 -0.82037 D53 0.02712 -0.00000 0.00000 -0.00002 -0.00002 0.02711 D54 3.06911 0.00000 0.00000 -0.00001 -0.00001 3.06910 D55 -2.54457 -0.00000 0.00000 -0.00001 -0.00001 -2.54458 D56 0.49742 -0.00000 0.00000 -0.00001 -0.00001 0.49741 D57 1.18260 -0.00000 0.00000 -0.00002 -0.00002 1.18258 D58 -2.05860 -0.00000 0.00000 -0.00001 -0.00001 -2.05861 D59 -0.23421 0.00000 0.00000 -0.00001 -0.00001 -0.23422 D60 -2.57215 0.00000 0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 0.00000 0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 0.00000 0.00000 0.00000 -0.05682 D63 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 0.00000 0.00000 -0.00000 -0.00000 -0.20669 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 -0.00000 0.00000 -0.00000 -0.00000 -2.84725 D68 0.46482 -0.00000 0.00000 -0.00001 -0.00001 0.46481 D69 0.48524 -0.00000 0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 0.00000 -0.00001 -0.00001 -2.48589 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00000 0.00000 2.70799 D73 2.79024 0.00000 0.00000 0.00001 0.00001 2.79025 D74 -0.24871 0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05478 0.00000 0.00000 0.00002 0.00002 -0.05477 D76 3.07014 0.00000 0.00000 0.00002 0.00002 3.07016 D77 1.28103 0.00000 0.00000 0.00002 0.00002 1.28104 D78 -1.87723 0.00000 0.00000 0.00002 0.00002 -1.87721 D79 -2.67222 0.00000 0.00000 0.00001 0.00001 -2.67221 D80 0.45271 0.00000 0.00000 0.00001 0.00001 0.45272 D81 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 0.00000 -0.00000 -0.00000 3.13898 D83 -3.12191 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95255 0.00000 0.00000 0.00002 0.00002 -2.95253 D86 0.18961 0.00000 0.00000 0.00002 0.00002 0.18963 D87 0.19958 0.00000 0.00000 0.00002 0.00002 0.19961 D88 -2.94144 0.00000 0.00000 0.00002 0.00002 -2.94142 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13406 -0.00000 0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 0.00000 0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.021900D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721814 5.243758 7.310626 2 9 0 -1.084163 8.017464 3.886595 3 9 0 3.938004 9.708417 4.055895 4 8 0 3.114093 5.633791 4.849457 5 1 0 3.284141 5.418549 3.910716 6 7 0 5.212999 7.482208 0.928333 7 7 0 4.354772 6.046516 2.436331 8 7 0 4.959641 7.083859 3.063282 9 7 0 2.065436 7.505613 8.473208 10 7 0 -0.534383 9.408725 15.376994 11 6 0 4.530775 6.334504 1.159226 12 6 0 5.460267 7.926988 2.149611 13 6 0 4.959980 7.156838 4.514389 14 6 0 3.561068 6.918536 5.052950 15 6 0 2.448751 8.030811 4.953231 16 6 0 1.090574 7.559643 4.614019 17 6 0 0.150199 8.435711 4.211102 18 6 0 0.392206 9.854522 4.357291 19 6 0 1.681713 10.263493 4.334118 20 6 0 2.691170 9.395241 4.469497 21 6 0 3.116214 7.540170 6.305740 22 6 0 2.334991 6.873588 7.367700 23 6 0 1.062603 5.467375 8.877206 24 6 0 1.343722 6.721199 9.345027 25 6 0 0.941887 7.282062 10.649762 26 6 0 0.408205 6.470597 11.658896 27 6 0 0.024752 7.012433 12.875024 28 6 0 0.177383 8.385443 13.100759 29 6 0 0.716078 9.205954 12.103672 30 6 0 1.093929 8.652884 10.890238 31 6 0 -0.216180 8.951374 14.359638 32 1 0 4.154079 5.693269 0.375755 33 1 0 5.983878 8.833310 2.413894 34 1 0 0.855414 6.507579 4.707225 35 1 0 -0.445358 10.491048 4.637744 36 1 0 3.761050 8.313022 6.711190 37 1 0 0.503661 4.675707 9.354124 38 1 0 0.298373 5.402901 11.505230 39 1 0 -0.386177 6.376948 13.651035 40 1 0 0.834929 10.268823 12.280721 41 1 0 1.511492 9.282080 10.113501 42 1 0 5.357489 8.124344 4.806932 43 1 0 5.603530 6.368701 4.913121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224073 0.000000 3 F 5.952978 5.301900 0.000000 4 O 2.854457 4.922840 4.232156 0.000000 5 H 3.745772 5.083012 4.341840 0.977998 0.000000 6 N 7.611354 6.977970 4.045154 4.816354 4.107772 7 N 5.597825 5.964051 4.025692 2.744595 1.927279 8 N 5.648844 6.170658 2.986189 2.949435 2.509722 9 N 2.566254 5.587395 5.279347 4.211291 5.163082 10 N 9.354339 11.587370 12.176180 11.763952 12.727064 11 C 6.849797 6.465170 4.486129 4.014447 3.156543 12 C 6.914610 6.771621 3.020711 4.248817 3.758893 13 C 4.686634 6.137301 2.786613 2.416452 2.488877 14 C 3.359291 4.913878 2.986576 1.375415 1.905610 15 C 3.722018 3.690443 2.416080 2.489811 2.934046 16 C 3.610191 2.338424 3.610621 2.803385 3.144941 17 C 4.718642 1.343088 3.998916 4.128307 4.360629 18 C 5.634642 2.403331 3.561583 5.046332 5.314186 19 C 5.836005 3.590961 2.340163 4.873544 5.120598 20 C 5.123132 4.060934 1.350459 3.804174 4.059301 21 C 2.868389 4.870650 3.230857 2.398968 3.204000 22 C 1.742294 5.011701 4.644777 2.913013 3.868948 23 C 1.714274 6.001480 7.035582 4.523171 5.440923 24 C 2.542552 6.113052 6.605202 4.952457 5.915561 25 C 3.989084 7.098318 7.638258 6.409276 7.373843 26 C 4.705120 8.064033 8.986021 7.374994 8.331393 27 C 6.080358 9.112170 10.017929 8.709444 9.670724 28 C 6.766172 9.307402 9.884437 9.180406 10.144521 29 C 6.299506 8.495512 8.683317 8.434125 9.384237 30 C 4.982970 7.361987 7.477376 7.048902 7.998229 31 C 8.197000 10.550366 11.135415 10.608517 11.572082 32 H 7.362772 6.720644 5.450829 4.593377 3.650782 33 H 7.418090 7.265787 2.765426 4.940097 4.603222 34 H 3.020859 2.591360 4.491320 2.425978 2.778331 35 H 6.274949 2.662878 4.490537 6.025568 6.337821 36 H 3.733388 5.616206 3.004834 3.326092 4.055622 37 H 2.445907 6.601696 8.074287 5.293799 6.157400 38 H 4.432405 8.172573 9.342214 7.230554 8.160374 39 H 6.777058 9.925863 11.039200 9.501155 10.452922 40 H 7.123179 8.900162 8.808569 9.049961 9.979016 41 H 4.920201 6.863748 6.539442 6.602159 7.519554 42 H 5.271090 6.507943 2.255722 3.352236 3.524670 43 H 4.699069 6.964008 3.829166 2.596428 2.699476 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175136 6.619208 6.149927 0.000000 10 N 15.668685 14.236188 13.682720 7.618606 0.000000 11 C 1.354979 1.320950 2.090667 7.806646 15.402973 12 C 1.323061 2.200114 1.340256 7.189598 14.597776 13 C 3.609666 2.432575 1.452942 4.916531 12.379629 14 C 4.478736 2.870032 2.437646 3.778854 11.382427 15 C 4.913435 3.728958 3.282254 3.579525 10.929436 16 C 5.530341 4.205575 4.195335 3.980780 11.040889 17 C 6.108820 5.151358 5.125985 4.764321 11.229095 18 C 6.373828 5.821763 5.496589 5.025718 11.067573 19 C 5.639584 5.341323 4.740243 4.988508 11.295434 20 C 4.749649 4.256206 3.530706 4.471235 11.374440 21 C 5.772034 4.328667 3.757656 2.408993 9.955200 22 C 7.079463 5.392770 5.045891 1.301639 8.877445 23 C 9.190753 7.256629 7.183429 2.307229 7.767358 24 C 9.294687 7.566486 7.257184 1.377042 6.865471 25 C 10.620200 8.979688 8.586985 2.459618 5.389694 26 C 11.800610 10.040466 9.745576 3.737149 4.831700 27 C 13.033113 11.342327 10.983102 4.876844 3.509231 28 C 13.203834 11.689790 11.194421 5.074749 2.595180 29 C 12.168887 10.801834 10.209788 4.229917 3.509901 30 C 10.843282 9.428403 8.869431 2.846417 4.832565 31 C 14.561401 13.095689 12.565206 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556621 16.150030 33 H 2.150959 3.228113 2.128696 7.337047 14.521047 34 H 5.849656 4.197028 4.458624 4.079565 11.144154 35 H 7.404719 6.902270 6.580417 5.470621 10.794019 36 H 6.019954 4.874831 4.031711 2.575213 9.733832 37 H 10.052277 8.035299 8.076487 3.350152 7.730068 38 H 11.846849 9.955579 9.788745 4.091096 5.632998 39 H 13.944157 12.180122 11.881835 5.839022 3.491787 40 H 12.482365 11.275157 10.588599 4.862780 3.493093 41 H 10.065188 8.802957 8.150306 2.480574 5.648541 42 H 3.934050 3.307954 2.069108 4.966087 12.169223 43 H 4.155834 2.792435 2.085174 5.146348 12.506332 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536848 0.000000 14 C 4.054937 3.612937 1.517825 0.000000 15 C 4.648307 4.115859 2.694937 1.576182 0.000000 16 C 5.027081 5.030155 3.891591 2.589791 1.477061 17 C 5.737461 5.718860 4.986130 3.826820 2.449090 18 C 6.304435 5.854441 5.307235 4.375573 2.812551 19 C 5.799487 4.950636 4.520049 3.903515 2.440598 20 C 4.869307 3.899428 3.187470 2.689090 1.467799 21 C 5.471857 4.787235 2.599107 1.467585 1.586037 22 C 6.607361 6.172961 3.887439 2.619800 2.679881 23 C 8.505724 8.405337 6.089171 4.793029 4.887760 24 C 8.792848 8.376986 6.049973 4.835028 4.714239 25 C 10.190596 9.648018 7.335090 6.190037 5.939842 26 C 11.280832 10.866044 8.499033 7.333465 7.180811 27 C 12.570750 12.058844 9.709662 8.584823 8.346716 28 C 12.874727 12.167444 9.904971 8.852591 8.465642 29 C 11.940604 11.100740 8.933465 7.939705 7.450632 30 C 10.577305 9.797468 7.604995 6.570286 6.121320 31 C 14.269985 13.503932 11.266851 10.247657 9.819867 32 H 1.080236 3.137226 4.463161 4.871252 5.415306 33 H 3.151148 1.079553 2.875936 4.062141 4.425987 34 H 5.111411 5.455344 4.160070 2.758437 2.217990 35 H 7.357911 6.902291 6.352154 5.383929 3.811583 36 H 5.944015 4.883069 2.756833 2.175854 2.211829 37 H 9.280388 9.329725 7.031203 5.733944 5.865830 38 H 11.216992 10.979243 8.583632 7.387438 7.379616 39 H 13.424735 12.994856 10.614514 9.476345 9.296444 40 H 12.362272 11.380568 9.328258 8.420031 7.829765 41 H 9.898652 8.991809 6.910772 5.949476 5.391893 42 H 4.146413 2.666622 1.086123 2.177527 2.913916 43 H 3.904318 3.175810 1.092841 2.119793 3.566069 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412487 1.446707 0.000000 19 C 2.781833 2.387773 1.353006 0.000000 20 C 2.439716 2.728369 2.347076 1.338354 0.000000 21 C 2.639226 3.739885 4.070983 3.655349 2.644568 22 C 3.098710 4.144593 4.660788 4.595742 3.858131 23 C 4.749014 5.605000 6.334519 6.635187 6.124399 24 C 4.811394 5.542674 5.966625 6.145836 5.721618 25 C 6.043951 6.588931 6.820183 7.023078 6.761745 26 C 7.161141 7.707002 8.047649 8.346272 8.090299 27 C 8.347432 8.780945 8.986894 9.287733 9.134574 28 C 8.575583 8.889841 8.868629 9.090879 9.046409 29 C 7.677597 7.950230 7.780229 7.900431 7.887804 30 C 6.370723 6.748974 6.679502 6.776596 6.657941 31 C 9.930842 10.168232 10.061449 10.287600 10.318168 32 H 5.552593 6.185622 6.878978 6.532089 5.709941 33 H 5.514273 6.117177 6.007201 4.923546 3.922142 34 H 1.082048 2.112146 3.396917 3.863790 3.430030 35 H 3.309499 2.182000 1.088730 2.160649 3.326697 36 H 3.478095 4.393601 4.389325 3.711933 2.709433 37 H 5.579440 6.380693 7.197283 7.603395 7.135739 38 H 7.264152 7.900898 8.421328 8.772903 8.435982 39 H 9.232942 9.676701 9.953546 10.304676 10.143017 40 H 8.135313 8.303487 7.946596 7.991593 8.076137 41 H 5.778258 6.116189 5.891897 5.864589 5.767081 42 H 4.308441 5.250507 5.277284 4.279116 2.972927 43 H 4.677026 5.874025 6.294267 5.557454 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093733 4.721152 3.028612 2.508382 1.400587 27 C 7.279501 5.973868 4.409863 3.779600 2.421906 28 C 7.451409 6.309433 5.209332 4.270313 2.794514 29 C 6.492419 5.521797 4.950468 3.765376 2.422025 30 C 5.132776 4.136955 3.768388 2.486257 1.400036 31 C 8.829588 7.727410 6.620468 5.705550 4.229765 32 H 6.297057 7.320487 9.048918 9.455295 10.881068 33 H 5.004216 6.457173 8.793343 8.604224 9.780468 34 H 2.955116 3.066144 4.302755 4.668329 5.993417 35 H 4.916776 5.316861 6.744203 6.290555 6.954596 36 H 1.085129 2.129934 4.480062 3.913371 4.952061 37 H 4.931858 3.482862 1.080094 2.211294 2.943434 38 H 6.288310 4.840443 2.737647 2.738090 2.162679 39 H 8.220291 6.865253 5.071067 4.653252 3.404501 40 H 6.953431 6.157563 5.889792 4.632796 3.404734 41 H 4.484242 3.744116 4.035084 2.678956 2.147580 42 H 2.758804 4.154204 6.486344 6.218798 7.371949 43 H 3.081958 4.118642 6.094783 6.157273 7.448099 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914071 13.229636 13.601016 12.716243 11.343640 33 H 11.051724 12.176289 12.170664 11.035415 9.787367 34 H 6.966140 8.225438 8.627719 7.874521 6.548960 35 H 8.135673 8.954024 8.743226 7.664234 6.696412 36 H 6.254270 7.324227 7.326289 6.256840 4.969253 37 H 2.922792 4.252808 5.282601 5.303609 4.304184 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612764 9.734913 9.782088 8.715216 7.447409 43 H 8.515119 9.743154 10.027349 9.145557 7.828148 31 32 33 34 35 31 C 0.000000 32 H 15.008778 0.000000 33 H 13.459401 4.166778 0.000000 34 H 10.014467 5.505081 6.080258 0.000000 35 H 9.845727 7.895445 7.002049 4.191046 0.000000 36 H 8.644340 6.866973 4.866047 3.964621 5.170768 37 H 6.622286 9.745362 9.771655 5.007310 7.547388 38 H 4.583020 11.782020 11.258111 6.909666 8.579320 39 H 2.675573 14.046864 13.148561 9.030523 9.908014 40 H 2.676266 13.178796 11.221704 8.456076 7.752652 41 H 4.596075 10.709179 8.915580 6.111965 5.939257 42 H 11.090715 5.195542 2.573253 4.784615 6.269206 43 H 11.391923 4.810905 3.530595 4.754606 7.325205 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591036 2.279959 0.000000 39 H 8.313202 4.706323 2.453946 0.000000 40 H 6.588400 6.321206 4.956457 4.302970 0.000000 41 H 4.192291 4.776091 4.296114 4.955309 2.475528 42 H 2.492070 7.491975 8.824290 10.689305 8.994990 43 H 3.226169 6.971183 8.516652 10.593761 9.603750 41 42 43 41 H 0.000000 42 H 6.655202 0.000000 43 H 7.230248 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257182 0.0643489 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7255572220 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6914135496 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000012 0.000016 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3192. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1797 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3192. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2427 1999. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001432 -0.000000145 -0.000000081 2 9 -0.000000330 -0.000001779 -0.000000067 3 9 -0.000001158 0.000001136 0.000000015 4 8 0.000001092 0.000000555 0.000000038 5 1 0.000001299 0.000000786 -0.000000167 6 7 0.000000041 0.000001901 0.000000248 7 7 0.000000587 0.000001278 -0.000000081 8 7 0.000000199 0.000001874 -0.000000027 9 7 0.000000169 -0.000000201 -0.000000119 10 7 -0.000001122 -0.000001945 0.000000109 11 6 0.000001001 0.000001787 -0.000000140 12 6 0.000000214 0.000002160 -0.000000147 13 6 0.000000166 0.000001625 0.000000271 14 6 0.000000599 0.000001295 -0.000000067 15 6 -0.000000366 -0.000000188 0.000000277 16 6 -0.000000002 -0.000000515 -0.000000127 17 6 -0.000000204 -0.000000981 0.000000044 18 6 -0.000001301 -0.000000781 0.000000106 19 6 -0.000001779 -0.000000372 0.000000144 20 6 -0.000000812 0.000000669 0.000000030 21 6 -0.000000167 0.000000528 0.000000052 22 6 0.000000415 0.000000173 -0.000000143 23 6 0.000001062 -0.000000772 -0.000000055 24 6 0.000000480 -0.000000592 -0.000000057 25 6 0.000000143 -0.000000896 -0.000000016 26 6 0.000000470 -0.000001221 0.000000023 27 6 0.000000250 -0.000001363 -0.000000101 28 6 -0.000000536 -0.000001368 0.000000129 29 6 -0.000000989 -0.000001206 0.000000224 30 6 -0.000000594 -0.000000695 0.000000087 31 6 -0.000000800 -0.000001778 -0.000000271 32 1 0.000001149 0.000001452 -0.000000016 33 1 -0.000000643 0.000002370 0.000000088 34 1 0.000000648 -0.000000621 -0.000000090 35 1 -0.000001597 -0.000001420 0.000000147 36 1 -0.000000405 0.000000950 0.000000007 37 1 0.000001649 -0.000001110 -0.000000125 38 1 0.000001134 -0.000001297 -0.000000164 39 1 0.000000571 -0.000001773 -0.000000128 40 1 -0.000001518 -0.000001030 0.000000108 41 1 -0.000000945 -0.000000525 0.000000083 42 1 -0.000000251 0.000001958 0.000000041 43 1 0.000000747 0.000002074 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002370 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 0.000000408 RMS 0.000000116 Search for a local minimum. Step number 125 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 3.64D-11 DEPred=-1.02D-11 R=-3.56D+00 Trust test=-3.56D+00 RLast= 9.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-3.19974892D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11427 0.88573 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 -0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 -0.00000 0.00000 -0.00000 2.55200 R5 1.84815 0.00000 -0.00000 0.00000 -0.00000 1.84815 R6 2.59916 0.00000 0.00000 -0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 0.00000 -0.00000 0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53272 0.00000 -0.00000 0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 -0.00000 0.00000 2.60223 R15 2.19195 0.00000 -0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 -0.00000 0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 -0.00000 0.00000 -0.00000 2.97855 R22 2.77333 -0.00000 0.00000 -0.00000 0.00000 2.77333 R23 2.79124 0.00000 0.00000 -0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 -0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 0.00000 0.00000 2.99718 R26 2.54527 -0.00000 -0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 0.00000 -0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 0.00000 -0.00000 2.05740 R31 2.52912 0.00000 -0.00000 0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 -0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 -0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 -0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86616 -0.00000 -0.00000 0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 -0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 -0.00000 0.00000 1.91029 A6 2.09533 0.00000 0.00000 -0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 0.00000 -0.00000 2.27729 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 0.00000 -0.00000 1.92621 A13 2.21286 0.00000 -0.00000 0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 -0.00000 0.00000 2.14411 A15 1.92439 0.00000 0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 0.00000 -0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 0.00000 0.00000 1.96232 A19 1.87555 -0.00000 0.00000 -0.00000 0.00000 1.87555 A20 1.90564 0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 -0.00000 0.00000 2.11434 A25 2.11269 -0.00000 -0.00000 0.00000 0.00000 2.11270 A26 2.02453 -0.00000 0.00000 -0.00000 0.00000 2.02454 A27 2.16552 0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 0.00000 -0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 0.00000 -0.00000 -0.00000 -0.00000 2.09335 A31 2.09809 0.00000 0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 -0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 0.00000 -0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 0.00000 0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 -0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 -0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 -0.00000 0.00000 2.11885 A41 2.05894 0.00000 0.00000 -0.00000 0.00000 2.05894 A42 2.11175 0.00000 0.00000 -0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 0.00000 -0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 0.00000 0.00000 -0.00000 0.00000 2.08788 A60 2.07706 -0.00000 -0.00000 0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 0.00000 0.00000 -0.00000 0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 -0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 0.00000 0.00000 -0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84932 -0.00000 -0.00001 0.00001 -0.00000 -0.84932 D6 1.68034 0.00000 -0.00001 0.00000 -0.00000 1.68033 D7 2.90252 0.00000 -0.00001 0.00000 -0.00000 2.90252 D8 -0.00796 0.00000 0.00000 -0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 -0.00000 0.00000 0.00000 -0.00074 D13 3.11801 0.00000 0.00000 -0.00000 0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 0.00000 0.00000 -0.00000 0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 -0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11980 -0.00000 -0.00000 0.00000 -0.00000 -3.11980 D19 0.01967 -0.00000 -0.00000 0.00000 -0.00000 0.01967 D20 -0.84169 0.00000 0.00001 -0.00001 0.00000 -0.84169 D21 -2.99535 0.00000 0.00001 -0.00001 0.00000 -2.99534 D22 1.21490 0.00000 0.00001 -0.00001 0.00000 1.21490 D23 2.27158 0.00000 0.00002 -0.00002 0.00000 2.27158 D24 0.11792 0.00000 0.00002 -0.00002 0.00000 0.11793 D25 -1.95502 0.00000 0.00002 -0.00002 0.00000 -1.95502 D26 -0.00365 -0.00000 -0.00000 0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13043 D28 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13482 D30 1.17677 0.00000 0.00000 0.00000 0.00000 1.17677 D31 -1.31006 0.00000 0.00000 0.00000 0.00000 -1.31005 D32 -2.61581 -0.00000 0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 0.00000 0.00000 0.00000 0.00000 0.80094 D35 -0.50482 -0.00000 -0.00000 0.00000 0.00000 -0.50482 D36 -0.89807 0.00000 0.00000 0.00000 0.00000 -0.89807 D37 2.89829 0.00000 0.00000 0.00000 0.00000 2.89829 D38 1.59253 -0.00000 0.00000 0.00000 0.00000 1.59253 D39 -0.03307 0.00000 -0.00000 -0.00000 -0.00000 -0.03307 D40 -2.58384 0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44362 0.00000 0.00000 -0.00000 -0.00000 2.44361 D42 -0.10716 0.00000 0.00000 -0.00000 -0.00000 -0.10716 D43 0.08074 -0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 -0.00000 0.00000 0.00000 2.67714 D45 -2.39860 0.00000 0.00000 -0.00000 0.00000 -2.39860 D46 0.19780 0.00000 0.00000 0.00000 0.00000 0.19780 D47 -2.87879 -0.00000 -0.00001 0.00001 -0.00000 -2.87879 D48 0.27921 -0.00000 -0.00001 0.00000 -0.00000 0.27921 D49 -0.25759 -0.00000 -0.00001 0.00001 -0.00000 -0.25759 D50 2.90041 -0.00000 -0.00001 0.00000 -0.00000 2.90040 D51 2.30482 -0.00000 -0.00001 0.00001 -0.00000 2.30482 D52 -0.82037 -0.00000 -0.00001 0.00001 -0.00000 -0.82037 D53 0.02711 0.00000 0.00001 -0.00001 0.00000 0.02711 D54 3.06910 -0.00000 0.00001 -0.00001 0.00000 3.06910 D55 -2.54458 0.00000 0.00001 -0.00001 0.00000 -2.54458 D56 0.49741 0.00000 0.00001 -0.00001 0.00000 0.49741 D57 1.18258 0.00000 0.00002 -0.00001 0.00000 1.18259 D58 -2.05861 -0.00000 0.00001 -0.00001 0.00000 -2.05861 D59 -0.23422 -0.00000 0.00000 -0.00000 0.00000 -0.23422 D60 -2.57215 -0.00000 0.00000 -0.00000 0.00000 -2.57215 D61 2.28111 -0.00000 0.00000 -0.00000 0.00000 2.28111 D62 -0.05682 -0.00000 -0.00000 0.00000 -0.00000 -0.05682 D63 3.12939 0.00000 0.00000 -0.00000 0.00000 3.12939 D64 -0.20669 -0.00000 0.00000 -0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00000 0.00000 2.91833 D67 -2.84725 0.00000 0.00000 -0.00000 0.00000 -2.84725 D68 0.46481 0.00000 0.00001 -0.00000 0.00000 0.46481 D69 0.48524 0.00000 0.00000 -0.00000 0.00000 0.48524 D70 -2.48589 0.00000 0.00001 -0.00000 0.00000 -2.48589 D71 -0.25182 -0.00000 -0.00000 0.00000 -0.00000 -0.25182 D72 2.70799 -0.00000 -0.00000 0.00000 -0.00000 2.70799 D73 2.79025 -0.00000 -0.00001 0.00001 -0.00000 2.79025 D74 -0.24871 -0.00000 -0.00000 0.00000 -0.00000 -0.24871 D75 -0.05477 -0.00000 -0.00001 -0.00001 -0.00002 -0.05479 D76 3.07016 -0.00000 -0.00001 -0.00000 -0.00002 3.07014 D77 1.28104 -0.00000 -0.00002 -0.00000 -0.00002 1.28102 D78 -1.87721 -0.00000 -0.00002 -0.00000 -0.00002 -1.87723 D79 -2.67221 -0.00000 -0.00001 -0.00001 -0.00002 -2.67222 D80 0.45272 -0.00000 -0.00001 -0.00000 -0.00002 0.45270 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95253 -0.00000 -0.00002 -0.00000 -0.00002 -2.95255 D86 0.18963 -0.00000 -0.00002 -0.00000 -0.00002 0.18961 D87 0.19961 -0.00000 -0.00002 -0.00000 -0.00002 0.19958 D88 -2.94142 -0.00000 -0.00002 -0.00000 -0.00002 -2.94144 D89 -3.13207 -0.00000 -0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 -0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 -0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.530375D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721792 5.243769 7.310620 2 9 0 -1.084166 8.017434 3.886561 3 9 0 3.937988 9.708420 4.055887 4 8 0 3.114100 5.633792 4.849464 5 1 0 3.284150 5.418549 3.910724 6 7 0 5.213016 7.482211 0.928342 7 7 0 4.354782 6.046522 2.436339 8 7 0 4.959647 7.083867 3.063291 9 7 0 2.065429 7.505618 8.473208 10 7 0 -0.534347 9.408717 15.377014 11 6 0 4.530792 6.334506 1.159235 12 6 0 5.460277 7.926994 2.149621 13 6 0 4.959979 7.156849 4.514399 14 6 0 3.561065 6.918542 5.052953 15 6 0 2.448741 8.030808 4.953221 16 6 0 1.090570 7.559630 4.614000 17 6 0 0.150192 8.435690 4.211076 18 6 0 0.392187 9.854503 4.357264 19 6 0 1.681692 10.263483 4.334098 20 6 0 2.691154 9.395238 4.469483 21 6 0 3.116198 7.540179 6.305737 22 6 0 2.334977 6.873596 7.367697 23 6 0 1.062585 5.467383 8.877201 24 6 0 1.343713 6.721205 9.345027 25 6 0 0.941887 7.282064 10.649765 26 6 0 0.408177 6.470603 11.658889 27 6 0 0.024733 7.012437 12.875020 28 6 0 0.177401 8.385440 13.100771 29 6 0 0.716123 9.205946 12.103695 30 6 0 1.093966 8.652879 10.890257 31 6 0 -0.216152 8.951369 14.359654 32 1 0 4.154101 5.693269 0.375764 33 1 0 5.983886 8.833318 2.413904 34 1 0 0.855416 6.507564 4.707206 35 1 0 -0.445382 10.491024 4.637712 36 1 0 3.761026 8.313039 6.711186 37 1 0 0.503642 4.675716 9.354118 38 1 0 0.298315 5.402912 11.505210 39 1 0 -0.386217 6.376954 13.651022 40 1 0 0.835003 10.268810 12.280756 41 1 0 1.511549 9.282073 10.113529 42 1 0 5.357481 8.124358 4.806941 43 1 0 5.603530 6.368717 4.913136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224059 0.000000 3 F 5.952975 5.301898 0.000000 4 O 2.854457 4.922841 4.232156 0.000000 5 H 3.745771 5.083008 4.341839 0.977998 0.000000 6 N 7.611355 6.977967 4.045150 4.816357 4.107776 7 N 5.597826 5.964041 4.025686 2.744596 1.927281 8 N 5.648846 6.170656 2.986187 2.949436 2.509724 9 N 2.566253 5.587418 5.279351 4.211290 5.163081 10 N 9.354340 11.587427 12.176187 11.763951 12.727064 11 C 6.849797 6.465161 4.486123 4.014449 3.156546 12 C 6.914613 6.771622 3.020711 4.248820 3.758897 13 C 4.686639 6.137302 2.786613 2.416452 2.488878 14 C 3.359293 4.913878 2.986575 1.375416 1.905610 15 C 3.722011 3.690444 2.416081 2.489809 2.934043 16 C 3.610181 2.338424 3.610620 2.803385 3.144935 17 C 4.718629 1.343088 3.998915 4.128308 4.360625 18 C 5.634627 2.403331 3.561582 5.046332 5.314183 19 C 5.835993 3.590960 2.340163 4.873544 5.120596 20 C 5.123125 4.060934 1.350459 3.804174 4.059299 21 C 2.868389 4.870651 3.230857 2.398967 3.203999 22 C 1.742294 5.011707 4.644777 2.913013 3.868947 23 C 1.714274 6.001482 7.035581 4.523171 5.440922 24 C 2.542552 6.113073 6.605204 4.952456 5.915561 25 C 3.989084 7.098351 7.638263 6.409275 7.373843 26 C 4.705119 8.064047 8.986026 7.374994 8.331392 27 C 6.080358 9.112194 10.017934 8.709443 9.670723 28 C 6.766173 9.307451 9.884444 9.180405 10.144521 29 C 6.299507 8.495581 8.683324 8.434124 9.384238 30 C 4.982971 7.362051 7.477382 7.048901 7.998230 31 C 8.197000 10.550420 11.135422 10.608516 11.572082 32 H 7.362772 6.720631 5.450821 4.593379 3.650785 33 H 7.418094 7.265792 2.765431 4.940100 4.603226 34 H 3.020852 2.591359 4.491319 2.425977 2.778324 35 H 6.274931 2.662878 4.490537 6.025567 6.337818 36 H 3.733391 5.616206 3.004833 3.326091 4.055622 37 H 2.445906 6.601696 8.074286 5.293799 6.157399 38 H 4.432404 8.172563 9.342218 7.230554 8.160373 39 H 6.777058 9.925875 11.039204 9.501154 10.452920 40 H 7.123179 8.900248 8.808577 9.049960 9.979018 41 H 4.920203 6.863831 6.539450 6.602159 7.519556 42 H 5.271094 6.507945 2.255725 3.352236 3.524672 43 H 4.699077 6.964007 3.829168 2.596427 2.699476 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175137 6.619206 6.149925 0.000000 10 N 15.668686 14.236186 13.682714 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806646 15.402975 12 C 1.323061 2.200114 1.340256 7.189597 14.597772 13 C 3.609666 2.432575 1.452942 4.916527 12.379618 14 C 4.478736 2.870030 2.437646 3.778853 11.382425 15 C 4.913433 3.728951 3.282252 3.579534 10.929451 16 C 5.530337 4.205566 4.195332 3.980798 11.040921 17 C 6.108818 5.151349 5.125983 4.764341 11.229138 18 C 6.373827 5.821755 5.496588 5.025734 11.067614 19 C 5.639583 5.341316 4.740242 4.988518 11.295462 20 C 4.749646 4.256199 3.530704 4.471243 11.374457 21 C 5.772034 4.328665 3.757656 2.408992 9.955199 22 C 7.079464 5.392768 5.045891 1.301639 8.877445 23 C 9.190755 7.256629 7.183430 2.307229 7.767359 24 C 9.294688 7.566485 7.257183 1.377042 6.865471 25 C 10.620201 8.979687 8.586983 2.459618 5.389694 26 C 11.800612 10.040466 9.745577 3.737151 4.831700 27 C 13.033115 11.342327 10.983101 4.876845 3.509231 28 C 13.203835 11.689789 11.194417 5.074749 2.595180 29 C 12.168888 10.801832 10.209781 4.229915 3.509901 30 C 10.843283 9.428401 8.869424 2.846414 4.832565 31 C 14.561402 13.095687 12.565201 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556621 16.150034 33 H 2.150959 3.228113 2.128696 7.337047 14.521042 34 H 5.849652 4.197018 4.458620 4.079585 11.144188 35 H 7.404719 6.902262 6.580415 5.470636 10.794068 36 H 6.019953 4.874829 4.031711 2.575209 9.733823 37 H 10.052279 8.035300 8.076489 3.350152 7.730071 38 H 11.846852 9.955580 9.788750 4.091100 5.632997 39 H 13.944159 12.180122 11.881836 5.839024 3.491787 40 H 12.482365 11.275154 10.588589 4.862777 3.493093 41 H 10.065188 8.802954 8.150297 2.480570 5.648540 42 H 3.934050 3.307954 2.069108 4.966082 12.169210 43 H 4.155833 2.792437 2.085174 5.146340 12.506314 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536847 0.000000 14 C 4.054936 3.612937 1.517824 0.000000 15 C 4.648301 4.115859 2.694937 1.576181 0.000000 16 C 5.027073 5.030155 3.891591 2.589791 1.477061 17 C 5.737453 5.718861 4.986130 3.826820 2.449090 18 C 6.304428 5.854444 5.307236 4.375573 2.812551 19 C 5.799481 4.950638 4.520049 3.903514 2.440597 20 C 4.869301 3.899428 3.187470 2.689089 1.467799 21 C 5.471856 4.787236 2.599108 1.467585 1.586038 22 C 6.607361 6.172962 3.887438 2.619800 2.679883 23 C 8.505726 8.405339 6.089173 4.793031 4.887760 24 C 8.792849 8.376986 6.049970 4.835028 4.714245 25 C 10.190597 9.648017 7.335085 6.190036 5.939852 26 C 11.280833 10.866046 8.499033 7.333467 7.180816 27 C 12.570751 12.058845 9.709660 8.584824 8.346724 28 C 12.874728 12.167442 9.904963 8.852590 8.465656 29 C 11.940606 11.100735 8.933450 7.939703 7.450651 30 C 10.577307 9.797464 7.604981 6.570283 6.121338 31 C 14.269987 13.503929 11.266841 10.247656 9.819881 32 H 1.080236 3.137226 4.463161 4.871251 5.415298 33 H 3.151148 1.079553 2.875936 4.062142 4.425991 34 H 5.111402 5.455343 4.160070 2.758438 2.217990 35 H 7.357904 6.902294 6.352154 5.383927 3.811583 36 H 5.944013 4.883069 2.756835 2.175854 2.211829 37 H 9.280389 9.329727 7.031205 5.733945 5.865828 38 H 11.216993 10.979248 8.583639 7.387442 7.379616 39 H 13.424735 12.994858 10.614515 9.476347 9.296449 40 H 12.362274 11.380560 9.328238 8.420026 7.829787 41 H 9.898654 8.991803 6.910753 5.949472 5.391917 42 H 4.146413 2.666621 1.086123 2.177527 2.913918 43 H 3.904319 3.175809 1.092841 2.119792 3.566069 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446707 0.000000 19 C 2.781833 2.387772 1.353006 0.000000 20 C 2.439716 2.728369 2.347077 1.338354 0.000000 21 C 2.639228 3.739886 4.070981 3.655346 2.644567 22 C 3.098715 4.144597 4.660788 4.595741 3.858132 23 C 4.749017 5.605001 6.334516 6.635183 6.124398 24 C 4.811409 5.542690 5.966636 6.145842 5.721624 25 C 6.043973 6.588957 6.820204 7.023092 6.761755 26 C 7.161151 7.707012 8.047655 8.346277 8.090304 27 C 8.347447 8.780964 8.986909 9.287743 9.134582 28 C 8.575612 8.889879 8.868664 9.090902 9.046423 29 C 7.677636 7.950284 7.780280 7.900465 7.887824 30 C 6.370762 6.749025 6.679550 6.776628 6.657961 31 C 9.930873 10.168273 10.061488 10.287626 10.318184 32 H 5.552583 6.185611 6.878968 6.532080 5.709932 33 H 5.514276 6.117182 6.007209 4.923554 3.922147 34 H 1.082048 2.112146 3.396917 3.863790 3.430030 35 H 3.309499 2.182000 1.088730 2.160649 3.326697 36 H 3.478096 4.393600 4.389321 3.711928 2.709430 37 H 5.579440 6.380691 7.197278 7.603390 7.135737 38 H 7.264150 7.900891 8.421319 8.772898 8.435982 39 H 9.232951 9.676710 9.953552 10.304680 10.143022 40 H 8.135362 8.303555 7.946664 7.991638 8.076163 41 H 5.778308 6.116258 5.891963 5.864634 5.767107 42 H 4.308443 5.250510 5.277287 4.279119 2.972930 43 H 4.677025 5.874025 6.294267 5.557454 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093735 4.721153 3.028611 2.508383 1.400587 27 C 7.279502 5.973869 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209333 4.270314 2.794514 29 C 6.492416 5.521796 4.950470 3.765377 2.422025 30 C 5.132772 4.136954 3.768390 2.486258 1.400036 31 C 8.829587 7.727410 6.620469 5.705550 4.229765 32 H 6.297055 7.320486 9.048919 9.455296 10.881071 33 H 5.004218 6.457175 8.793345 8.604225 9.780468 34 H 2.955120 3.066153 4.302761 4.668347 5.993441 35 H 4.916773 5.316860 6.744198 6.290566 6.954619 36 H 1.085129 2.129934 4.480062 3.913369 4.952056 37 H 4.931858 3.482863 1.080094 2.211295 2.943435 38 H 6.288314 4.840446 2.737644 2.738091 2.162679 39 H 8.220293 6.865255 5.071066 4.653252 3.404501 40 H 6.953426 6.157561 5.889794 4.632796 3.404733 41 H 4.484236 3.744114 4.035087 2.678957 2.147580 42 H 2.758805 4.154204 6.486345 6.218794 7.371942 43 H 3.081960 4.118642 6.094785 6.157268 7.448089 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914072 13.229637 13.601020 12.716248 11.343645 33 H 11.051727 12.176291 12.170661 11.035408 9.787361 34 H 6.966153 8.225456 8.627750 7.874562 6.549000 35 H 8.135679 8.954040 8.743267 7.664295 6.696468 36 H 6.254272 7.324227 7.326282 6.256826 4.969239 37 H 2.922790 4.252808 5.282604 5.303613 4.304188 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612764 9.734910 9.782077 8.715197 7.447391 43 H 8.515119 9.743149 10.027334 9.145532 7.828125 31 32 33 34 35 31 C 0.000000 32 H 15.008782 0.000000 33 H 13.459396 4.166778 0.000000 34 H 10.014500 5.505069 6.080260 0.000000 35 H 9.845773 7.895436 7.002057 4.191046 0.000000 36 H 8.644332 6.866970 4.866048 3.964624 5.170763 37 H 6.622289 9.745363 9.771657 5.007315 7.547380 38 H 4.583020 11.782019 11.258119 6.909666 8.579306 39 H 2.675574 14.046864 13.148564 9.030535 9.908018 40 H 2.676266 13.178802 11.221693 8.456125 7.752734 41 H 4.596074 10.709186 8.915570 6.112016 5.939336 42 H 11.090702 5.195541 2.573253 4.784617 6.269208 43 H 11.391905 4.810907 3.530593 4.754605 7.325204 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591045 2.279950 0.000000 39 H 8.313205 4.706320 2.453945 0.000000 40 H 6.588380 6.321212 4.956457 4.302971 0.000000 41 H 4.192268 4.776097 4.296114 4.955309 2.475528 42 H 2.492072 7.491976 8.824299 10.689306 8.994965 43 H 3.226173 6.971186 8.516662 10.593762 9.603718 41 42 43 41 H 0.000000 42 H 6.655176 0.000000 43 H 7.230217 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257176 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7251562466 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6910125818 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2242 2159. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2263 2146. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001351 -0.000000285 -0.000000117 2 9 -0.000000172 -0.000001721 -0.000000012 3 9 -0.000001306 0.000001089 0.000000094 4 8 0.000001201 0.000000638 -0.000000066 5 1 0.000001283 0.000000830 -0.000000060 6 7 0.000000043 0.000002078 0.000000021 7 7 0.000000960 0.000001479 -0.000000022 8 7 0.000000167 0.000001776 -0.000000029 9 7 0.000000009 -0.000000116 0.000000008 10 7 -0.000001160 -0.000001917 0.000000070 11 6 0.000000805 0.000001601 0.000000016 12 6 0.000000059 0.000002028 0.000000103 13 6 0.000000260 0.000001755 -0.000000038 14 6 0.000000331 0.000000728 -0.000000090 15 6 -0.000000138 0.000000405 0.000000071 16 6 -0.000000017 -0.000000519 -0.000000039 17 6 -0.000000530 -0.000001139 0.000000024 18 6 -0.000001247 -0.000000842 0.000000073 19 6 -0.000001495 -0.000000259 0.000000121 20 6 -0.000000902 0.000000520 0.000000076 21 6 0.000000037 0.000000620 -0.000000012 22 6 0.000000371 0.000000040 -0.000000018 23 6 0.000001266 -0.000000703 -0.000000101 24 6 0.000000424 -0.000000590 -0.000000052 25 6 0.000000143 -0.000000851 -0.000000042 26 6 0.000000607 -0.000001201 -0.000000073 27 6 0.000000277 -0.000001425 -0.000000029 28 6 -0.000000548 -0.000001419 0.000000047 29 6 -0.000001016 -0.000001109 0.000000089 30 6 -0.000000665 -0.000000818 0.000000039 31 6 -0.000000818 -0.000001759 -0.000000045 32 1 0.000001153 0.000001439 -0.000000073 33 1 -0.000000646 0.000002423 0.000000093 34 1 0.000000643 -0.000000681 -0.000000069 35 1 -0.000001673 -0.000001392 0.000000124 36 1 -0.000000388 0.000000922 0.000000074 37 1 0.000001658 -0.000001067 -0.000000146 38 1 0.000001227 -0.000001299 -0.000000118 39 1 0.000000641 -0.000001768 -0.000000081 40 1 -0.000001620 -0.000001005 0.000000101 41 1 -0.000001018 -0.000000518 0.000000057 42 1 -0.000000292 0.000001958 0.000000063 43 1 0.000000737 0.000002074 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002423 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 0.000000112 RMS 0.000000033 Search for a local minimum. Step number 126 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -6.00D-11 DEPred=-6.53D-11 R= 9.19D-01 Trust test= 9.19D-01 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.32290304D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81363 0.18637 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 3.29246 -0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 0.00000 0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 0.00000 0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 0.00000 -0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 -0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 -0.00000 0.00000 0.00000 2.05248 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 0.00000 -0.00000 -0.00000 2.97855 R22 2.77333 0.00000 -0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 -0.00000 0.00000 0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 -0.00000 0.00000 0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 0.00000 0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 -0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 -0.00000 0.00000 0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92439 A16 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 -0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 -0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11434 0.00000 -0.00000 0.00000 0.00000 2.11435 A25 2.11270 0.00000 -0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 -0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09809 A32 2.08312 0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 -0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 -0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 -0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 -0.00000 0.00001 0.00001 2.11885 A41 2.05894 -0.00000 -0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 -0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 0.00000 -0.00000 0.00000 -0.00000 2.12946 A47 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 -0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 0.00000 -0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 -0.00000 0.00000 0.00000 2.08788 A60 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 0.00000 -0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 -0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 0.00000 0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 -0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 -0.00000 0.00000 -0.00000 3.12291 D5 -0.84932 -0.00000 0.00000 -0.00001 -0.00001 -0.84934 D6 1.68033 0.00000 0.00000 -0.00001 -0.00001 1.68032 D7 2.90252 -0.00000 0.00000 -0.00001 -0.00001 2.90251 D8 -0.00796 0.00000 -0.00000 0.00000 0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 -0.00000 0.00000 0.00000 3.11801 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 -0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 -0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11980 0.00000 0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 -0.00000 0.00000 -0.00001 -0.00001 0.01966 D20 -0.84169 0.00000 -0.00000 0.00002 0.00002 -0.84167 D21 -2.99534 0.00000 -0.00000 0.00002 0.00002 -2.99532 D22 1.21490 0.00000 -0.00000 0.00002 0.00002 1.21492 D23 2.27158 0.00000 -0.00000 0.00003 0.00003 2.27161 D24 0.11793 0.00000 -0.00000 0.00003 0.00003 0.11796 D25 -1.95502 0.00000 -0.00000 0.00003 0.00003 -1.95499 D26 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17677 -0.00000 -0.00000 0.00000 0.00000 1.17678 D31 -1.31005 -0.00000 -0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61581 -0.00000 -0.00000 -0.00000 -0.00000 -2.61581 D33 -2.99542 0.00000 -0.00000 0.00000 -0.00000 -2.99542 D34 0.80094 0.00000 -0.00000 -0.00000 -0.00000 0.80093 D35 -0.50482 0.00000 -0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89807 0.00000 -0.00000 0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 -0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 0.00000 -0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 0.00000 0.00000 0.00000 0.00000 -0.03307 D40 -2.58384 0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44361 0.00000 0.00000 0.00001 0.00001 2.44362 D42 -0.10716 0.00000 0.00000 0.00001 0.00001 -0.10715 D43 0.08074 0.00000 -0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 -0.00000 -0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 0.00000 0.00000 -2.39860 D46 0.19780 0.00000 -0.00000 0.00000 -0.00000 0.19780 D47 -2.87879 -0.00000 0.00000 -0.00001 -0.00001 -2.87880 D48 0.27921 -0.00000 0.00000 -0.00001 -0.00001 0.27920 D49 -0.25759 -0.00000 0.00000 -0.00001 -0.00001 -0.25760 D50 2.90040 -0.00000 0.00000 -0.00001 -0.00001 2.90040 D51 2.30482 -0.00000 0.00000 -0.00001 -0.00001 2.30481 D52 -0.82037 0.00000 0.00000 -0.00001 -0.00001 -0.82038 D53 0.02711 0.00000 -0.00000 0.00002 0.00002 0.02713 D54 3.06910 -0.00000 -0.00000 0.00001 0.00001 3.06911 D55 -2.54458 0.00000 -0.00000 0.00002 0.00002 -2.54456 D56 0.49741 0.00000 -0.00000 0.00001 0.00001 0.49742 D57 1.18259 0.00000 -0.00000 0.00002 0.00002 1.18261 D58 -2.05861 0.00000 -0.00000 0.00001 0.00001 -2.05859 D59 -0.23422 0.00000 -0.00000 0.00001 0.00001 -0.23421 D60 -2.57215 0.00000 -0.00000 0.00000 0.00000 -2.57215 D61 2.28111 0.00000 -0.00000 0.00000 0.00000 2.28111 D62 -0.05682 0.00000 0.00000 -0.00000 -0.00000 -0.05682 D63 3.12939 0.00000 -0.00000 0.00000 0.00000 3.12939 D64 -0.20668 0.00000 -0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 -0.00000 0.00000 0.00000 2.91833 D67 -2.84725 0.00000 -0.00000 0.00000 0.00000 -2.84724 D68 0.46481 0.00000 -0.00000 0.00001 0.00001 0.46482 D69 0.48524 0.00000 -0.00000 0.00000 0.00000 0.48524 D70 -2.48589 0.00000 -0.00000 0.00001 0.00001 -2.48588 D71 -0.25182 -0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70799 -0.00000 0.00000 -0.00001 -0.00000 2.70798 D73 2.79025 -0.00000 0.00000 -0.00001 -0.00001 2.79024 D74 -0.24871 0.00000 0.00000 -0.00000 -0.00000 -0.24871 D75 -0.05479 0.00000 0.00000 0.00001 0.00001 -0.05478 D76 3.07014 0.00000 0.00000 0.00000 0.00001 3.07015 D77 1.28102 0.00000 0.00000 0.00000 0.00001 1.28103 D78 -1.87723 0.00000 0.00000 0.00000 0.00001 -1.87723 D79 -2.67222 0.00000 0.00000 0.00001 0.00001 -2.67221 D80 0.45270 0.00000 0.00000 0.00000 0.00001 0.45271 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D83 -3.12191 -0.00000 0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95255 0.00000 0.00000 -0.00000 0.00000 -2.95255 D86 0.18961 0.00000 0.00000 -0.00000 0.00000 0.18961 D87 0.19958 0.00000 0.00000 -0.00000 0.00000 0.19958 D88 -2.94144 0.00000 0.00000 -0.00000 0.00000 -2.94144 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 -0.00000 0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 0.00000 0.00000 -0.00167 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 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 0.000015 0.000004 NO Predicted change in Energy=-9.464572D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721806 5.243765 7.310623 2 9 0 -1.084175 8.017442 3.886593 3 9 0 3.937979 9.708412 4.055855 4 8 0 3.114099 5.633791 4.849461 5 1 0 3.284139 5.418553 3.910718 6 7 0 5.213038 7.482203 0.928339 7 7 0 4.354762 6.046534 2.436332 8 7 0 4.959646 7.083866 3.063286 9 7 0 2.065430 7.505618 8.473206 10 7 0 -0.534364 9.408721 15.377004 11 6 0 4.530786 6.334514 1.159229 12 6 0 5.460304 7.926980 2.149619 13 6 0 4.959978 7.156848 4.514394 14 6 0 3.561064 6.918542 5.052949 15 6 0 2.448743 8.030807 4.953222 16 6 0 1.090567 7.559631 4.614009 17 6 0 0.150185 8.435695 4.211099 18 6 0 0.392185 9.854507 4.357292 19 6 0 1.681691 10.263481 4.334110 20 6 0 2.691154 9.395236 4.469479 21 6 0 3.116202 7.540178 6.305735 22 6 0 2.334982 6.873595 7.367696 23 6 0 1.062597 5.467379 8.877204 24 6 0 1.343717 6.721203 9.345026 25 6 0 0.941887 7.282064 10.649763 26 6 0 0.408184 6.470602 11.658889 27 6 0 0.024736 7.012437 12.875019 28 6 0 0.177393 8.385443 13.100765 29 6 0 0.716108 9.205950 12.103686 30 6 0 1.093955 8.652882 10.890250 31 6 0 -0.216165 8.951373 14.359646 32 1 0 4.154084 5.693286 0.375755 33 1 0 5.983932 8.833292 2.413905 34 1 0 0.855413 6.507565 4.707211 35 1 0 -0.445378 10.491029 4.637757 36 1 0 3.761032 8.313036 6.711184 37 1 0 0.503658 4.675710 9.354122 38 1 0 0.298330 5.402910 11.505214 39 1 0 -0.386210 6.376954 13.651023 40 1 0 0.834980 10.268815 12.280743 41 1 0 1.511534 9.282075 10.113519 42 1 0 5.357480 8.124358 4.806936 43 1 0 5.603530 6.368717 4.913132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224059 0.000000 3 F 5.952984 5.301893 0.000000 4 O 2.854456 4.922846 4.232154 0.000000 5 H 3.745770 5.083009 4.341827 0.977998 0.000000 6 N 7.611363 6.978011 4.045137 4.816364 4.107783 7 N 5.597822 5.964041 4.025656 2.744594 1.927280 8 N 5.648845 6.170671 2.986174 2.949438 2.509728 9 N 2.566253 5.587396 5.279369 4.211291 5.163079 10 N 9.354339 11.587385 12.176210 11.763951 12.727063 11 C 6.849800 6.465180 4.486095 4.014453 3.156550 12 C 6.914620 6.771666 3.020713 4.248828 3.758905 13 C 4.686634 6.137308 2.786614 2.416452 2.488881 14 C 3.359292 4.913880 2.986576 1.375416 1.905609 15 C 3.722013 3.690445 2.416082 2.489809 2.934037 16 C 3.610184 2.338424 3.610617 2.803388 3.144932 17 C 4.718629 1.343088 3.998911 4.128311 4.360624 18 C 5.634625 2.403332 3.561582 5.046335 5.314181 19 C 5.835991 3.590958 2.340163 4.873541 5.120588 20 C 5.123129 4.060934 1.350458 3.804173 4.059292 21 C 2.868388 4.870647 3.230870 2.398969 3.203998 22 C 1.742294 5.011696 4.644791 2.913013 3.868946 23 C 1.714274 6.001471 7.035594 4.523170 5.440921 24 C 2.542552 6.113051 6.605221 4.952456 5.915559 25 C 3.989084 7.098322 7.638282 6.409275 7.373841 26 C 4.705119 8.064021 8.986044 7.374994 8.331391 27 C 6.080358 9.112163 10.017954 8.709443 9.670722 28 C 6.766173 9.307413 9.884465 9.180406 10.144519 29 C 6.299507 8.495540 8.683347 8.434125 9.384236 30 C 4.982971 7.362013 7.477404 7.048902 7.998228 31 C 8.197000 10.550379 11.135445 10.608516 11.572080 32 H 7.362774 6.720643 5.450786 4.593381 3.650787 33 H 7.418104 7.265849 2.765458 4.940109 4.603235 34 H 3.020857 2.591360 4.491314 2.425980 2.778320 35 H 6.274925 2.662882 4.490537 6.025567 6.337815 36 H 3.733389 5.616202 3.004855 3.326092 4.055622 37 H 2.445907 6.601687 8.074298 5.293798 6.157397 38 H 4.432404 8.172545 9.342234 7.230554 8.160372 39 H 6.777058 9.925847 11.039224 9.501154 10.452919 40 H 7.123179 8.900202 8.808600 9.049960 9.979015 41 H 4.920203 6.863790 6.539472 6.602159 7.519553 42 H 5.271090 6.507948 2.255733 3.352236 3.524674 43 H 4.699070 6.964013 3.829170 2.596427 2.699484 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175145 6.619200 6.149926 0.000000 10 N 15.668695 14.236181 13.682717 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806646 15.402975 12 C 1.323061 2.200114 1.340256 7.189608 14.597784 13 C 3.609666 2.432576 1.452942 4.916527 12.379621 14 C 4.478742 2.870024 2.437647 3.778854 11.382427 15 C 4.913448 3.728939 3.282254 3.579531 10.929447 16 C 5.530364 4.205557 4.195339 3.980788 11.040906 17 C 6.108856 5.151345 5.125995 4.764322 11.229106 18 C 6.373866 5.821749 5.496599 5.025712 11.067578 19 C 5.639609 5.341302 4.740246 4.988505 11.295442 20 C 4.749659 4.256182 3.530703 4.471243 11.374456 21 C 5.772042 4.328659 3.757657 2.408992 9.955200 22 C 7.079472 5.392763 5.045891 1.301639 8.877445 23 C 9.190763 7.256625 7.183430 2.307229 7.767359 24 C 9.294696 7.566481 7.257184 1.377042 6.865471 25 C 10.620209 8.979682 8.586984 2.459618 5.389694 26 C 11.800620 10.040461 9.745577 3.737151 4.831699 27 C 13.033123 11.342322 10.983102 4.876845 3.509231 28 C 13.203844 11.689784 11.194419 5.074749 2.595180 29 C 12.168897 10.801826 10.209784 4.229915 3.509901 30 C 10.843292 9.428395 8.869427 2.846415 4.832565 31 C 14.561411 13.095682 12.565204 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556619 16.150030 33 H 2.150959 3.228113 2.128696 7.337064 14.521062 34 H 5.849674 4.197009 4.458626 4.079579 11.144176 35 H 7.404761 6.902257 6.580426 5.470604 10.794014 36 H 6.019958 4.874824 4.031711 2.575211 9.733827 37 H 10.052287 8.035296 8.076488 3.350153 7.730070 38 H 11.846860 9.955577 9.788750 4.091099 5.632997 39 H 13.944168 12.180118 11.881837 5.839024 3.491787 40 H 12.482374 11.275148 10.588592 4.862778 3.493093 41 H 10.065197 8.802947 8.150300 2.480570 5.648540 42 H 3.934048 3.307953 2.069108 4.966082 12.169213 43 H 4.155828 2.792447 2.085175 5.146340 12.506318 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054936 3.612946 1.517824 0.000000 15 C 4.648301 4.115880 2.694935 1.576179 0.000000 16 C 5.027080 5.030185 3.891594 2.589792 1.477062 17 C 5.737468 5.718902 4.986135 3.826821 2.449091 18 C 6.304441 5.854486 5.307238 4.375572 2.812551 19 C 5.799482 4.950672 4.520048 3.903510 2.440594 20 C 4.869294 3.899451 3.187469 2.689088 1.467800 21 C 5.471856 4.787247 2.599107 1.467586 1.586036 22 C 6.607362 6.172972 3.887437 2.619800 2.679882 23 C 8.505728 8.405347 6.089170 4.793030 4.887760 24 C 8.792850 8.376996 6.049970 4.835028 4.714243 25 C 10.190598 9.648028 7.335085 6.190037 5.939849 26 C 11.280835 10.866055 8.499033 7.333467 7.180814 27 C 12.570752 12.058855 9.709660 8.584824 8.346721 28 C 12.874728 12.167454 9.904965 8.852591 8.465652 29 C 11.940605 11.100748 8.933454 7.939704 7.450646 30 C 10.577306 9.797477 7.604984 6.570285 6.121334 31 C 14.269986 13.503941 11.266843 10.247657 9.819877 32 H 1.080236 3.137226 4.463162 4.871249 5.415293 33 H 3.151148 1.079554 2.875935 4.062156 4.426023 34 H 5.111408 5.455367 4.160072 2.758439 2.217991 35 H 7.357920 6.902337 6.352154 5.383924 3.811581 36 H 5.944012 4.883077 2.756833 2.175855 2.211829 37 H 9.280392 9.329735 7.031202 5.733944 5.865829 38 H 11.216995 10.979256 8.583637 7.387442 7.379615 39 H 13.424737 12.994867 10.614515 9.476347 9.296447 40 H 12.362273 11.380575 9.328243 8.420028 7.829782 41 H 9.898653 8.991817 6.910757 5.949474 5.391911 42 H 4.146412 2.666620 1.086123 2.177527 2.913915 43 H 3.904323 3.175799 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781829 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338353 0.000000 21 C 2.639226 3.739881 4.070973 3.655339 2.644569 22 C 3.098711 4.144587 4.660776 4.595733 3.858134 23 C 4.749014 5.604992 6.334505 6.635177 6.124402 24 C 4.811400 5.542672 5.966616 6.145831 5.721625 25 C 6.043962 6.588934 6.820178 7.023078 6.761755 26 C 7.161142 7.706992 8.047632 8.346264 8.090306 27 C 8.347437 8.780940 8.986882 9.287729 9.134583 28 C 8.575598 8.889850 8.868631 9.090884 9.046423 29 C 7.677620 7.950252 7.780243 7.900445 7.887823 30 C 6.370746 6.748995 6.679515 6.776609 6.657960 31 C 9.930858 10.168242 10.061453 10.287607 10.318184 32 H 5.552583 6.185618 6.878974 6.532073 5.709919 33 H 5.514317 6.117237 6.007268 4.923607 3.922187 34 H 1.082048 2.112145 3.396917 3.863786 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326698 36 H 3.478095 4.393596 4.389313 3.711923 2.709434 37 H 5.579439 6.380684 7.197269 7.603385 7.135741 38 H 7.264144 7.900876 8.421301 8.772888 8.435985 39 H 9.232941 9.676688 9.953527 10.304667 10.143024 40 H 8.135344 8.303520 7.946622 7.991616 8.076160 41 H 5.778290 6.116224 5.891925 5.864612 5.767105 42 H 4.308443 5.250511 5.277286 4.279116 2.972928 43 H 4.677028 5.874029 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093735 4.721153 3.028611 2.508383 1.400587 27 C 7.279502 5.973869 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209333 4.270314 2.794514 29 C 6.492417 5.521796 4.950470 3.765377 2.422025 30 C 5.132773 4.136954 3.768390 2.486258 1.400036 31 C 8.829587 7.727411 6.620469 5.705550 4.229765 32 H 6.297053 7.320485 9.048920 9.455295 10.881068 33 H 5.004235 6.457190 8.793358 8.604240 9.780484 34 H 2.955120 3.066151 4.302761 4.668341 5.993433 35 H 4.916760 5.316841 6.744180 6.290535 6.954580 36 H 1.085129 2.129934 4.480062 3.913370 4.952058 37 H 4.931858 3.482863 1.080094 2.211295 2.943435 38 H 6.288314 4.840446 2.737644 2.738091 2.162679 39 H 8.220293 6.865255 5.071066 4.653252 3.404501 40 H 6.953427 6.157561 5.889794 4.632796 3.404733 41 H 4.484237 3.744114 4.035087 2.678957 2.147580 42 H 2.758803 4.154202 6.486342 6.218794 7.371943 43 H 3.081958 4.118639 6.094780 6.157267 7.448090 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914071 13.229636 13.601017 12.716243 11.343641 33 H 11.051742 12.176306 12.170680 11.035429 9.787382 34 H 6.966147 8.225448 8.627739 7.874549 6.548988 35 H 8.135643 8.953998 8.743217 7.664240 6.696417 36 H 6.254273 7.324228 7.326285 6.256831 4.969243 37 H 2.922790 4.252807 5.282603 5.303612 4.304187 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612763 9.734911 9.782079 8.715201 7.447394 43 H 8.515118 9.743149 10.027337 9.145537 7.828129 31 32 33 34 35 31 C 0.000000 32 H 15.008778 0.000000 33 H 13.459416 4.166778 0.000000 34 H 10.014488 5.505070 6.080294 0.000000 35 H 9.845720 7.895445 7.002117 4.191046 0.000000 36 H 8.644336 6.866967 4.866062 3.964625 5.170748 37 H 6.622288 9.745365 9.771669 5.007315 7.547364 38 H 4.583020 11.782021 11.258130 6.909663 8.579279 39 H 2.675573 14.046864 13.148578 9.030529 9.907980 40 H 2.676266 13.178796 11.221717 8.456111 7.752673 41 H 4.596074 10.709180 8.915594 6.112002 5.939280 42 H 11.090705 5.195540 2.573252 4.784618 6.269204 43 H 11.391909 4.810913 3.530577 4.754608 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591044 2.279951 0.000000 39 H 8.313205 4.706320 2.453946 0.000000 40 H 6.588387 6.321211 4.956457 4.302970 0.000000 41 H 4.192274 4.776096 4.296114 4.955309 2.475528 42 H 2.492069 7.491973 8.824296 10.689306 8.994970 43 H 3.226169 6.971180 8.516658 10.593761 9.603724 41 42 43 41 H 0.000000 42 H 6.655181 0.000000 43 H 7.230222 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257180 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7253195337 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6911758670 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000009 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1468. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1797 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1468. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3010 2934. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001310 -0.000000282 -0.000000105 2 9 -0.000000268 -0.000001765 -0.000000033 3 9 -0.000001045 0.000001269 0.000000201 4 8 0.000001124 0.000000710 -0.000000112 5 1 0.000001297 0.000000694 -0.000000115 6 7 0.000000246 0.000001973 -0.000000014 7 7 0.000001057 0.000001427 -0.000000079 8 7 0.000000621 0.000001780 0.000000107 9 7 0.000000053 -0.000000150 -0.000000057 10 7 -0.000001082 -0.000001979 -0.000000021 11 6 0.000000731 0.000001630 -0.000000071 12 6 -0.000000588 0.000002257 -0.000000027 13 6 0.000000320 0.000001718 -0.000000015 14 6 0.000000380 0.000000881 0.000000139 15 6 -0.000000402 0.000000267 -0.000000175 16 6 0.000000141 -0.000000487 0.000000083 17 6 -0.000000332 -0.000000930 0.000000034 18 6 -0.000001429 -0.000001132 0.000000071 19 6 -0.000001458 0.000000200 0.000000071 20 6 -0.000001167 0.000000021 0.000000170 21 6 0.000000124 0.000000534 0.000000043 22 6 0.000000424 0.000000137 0.000000006 23 6 0.000001158 -0.000000761 -0.000000159 24 6 0.000000547 -0.000000537 -0.000000012 25 6 0.000000116 -0.000000874 -0.000000002 26 6 0.000000584 -0.000001247 -0.000000116 27 6 0.000000233 -0.000001693 -0.000000072 28 6 -0.000000460 -0.000001482 -0.000000137 29 6 -0.000000886 -0.000000933 -0.000000070 30 6 -0.000000642 -0.000000821 0.000000024 31 6 -0.000001016 -0.000001537 0.000000386 32 1 0.000001204 0.000001431 -0.000000048 33 1 -0.000000726 0.000002399 0.000000117 34 1 0.000000665 -0.000000597 -0.000000049 35 1 -0.000001622 -0.000001410 0.000000035 36 1 -0.000000456 0.000000919 0.000000029 37 1 0.000001638 -0.000001063 -0.000000154 38 1 0.000001179 -0.000001243 -0.000000108 39 1 0.000000600 -0.000001769 -0.000000068 40 1 -0.000001579 -0.000001002 0.000000133 41 1 -0.000001003 -0.000000522 0.000000091 42 1 -0.000000293 0.000001900 0.000000058 43 1 0.000000702 0.000002070 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002399 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 0.000000352 RMS 0.000000089 Search for a local minimum. Step number 127 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= 2.18D-11 DEPred=-9.46D-12 R=-2.31D+00 Trust test=-2.31D+00 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.79997236D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27919 0.72081 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 0.00000 -0.00000 0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 0.00000 0.00000 -0.00000 0.00000 1.84815 R6 2.59916 0.00000 -0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 -0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 -0.00000 0.00000 0.00000 2.50022 R9 2.55987 0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 0.00000 -0.00000 0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 0.00000 0.00000 0.00000 2.97855 R22 2.77334 -0.00000 -0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 -0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 -0.00000 0.00000 2.58413 R35 2.04108 0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 -0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 0.00000 0.00000 -0.00000 0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 0.00000 2.64522 R42 2.04832 0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 0.00000 -0.00000 2.61922 R46 2.04856 0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 0.00000 -0.00000 2.04716 A1 1.55417 -0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 0.00000 -0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 0.00000 -0.00000 0.00000 2.00039 A10 2.15890 0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 -0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 -0.00000 -0.00000 0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 0.00000 1.96232 A19 1.87555 0.00000 -0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 -0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 -0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 -0.00000 0.00000 -0.00000 2.00475 A23 2.00804 0.00000 -0.00000 0.00000 -0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 -0.00000 0.00000 -0.00000 0.00000 2.11269 A26 2.02454 0.00000 -0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 -0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 0.00000 -0.00000 2.09335 A31 2.09809 0.00000 -0.00000 0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 -0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 -0.00000 -0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 0.00000 -0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 -0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 0.00000 -0.00000 2.02696 A46 2.12946 0.00000 0.00000 -0.00000 0.00000 2.12946 A47 1.92664 -0.00000 -0.00000 0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 0.00000 -0.00000 1.94660 A49 1.99233 0.00000 -0.00000 0.00000 0.00000 1.99233 A50 2.19525 0.00000 0.00000 -0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 0.00000 -0.00000 0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 -0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 -0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 0.00000 -0.00000 2.08788 A60 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A61 2.10750 0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 0.00000 -0.00000 0.00000 2.10250 A63 2.07312 -0.00000 -0.00000 0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 -0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 0.00000 -0.00000 0.00000 2.09549 A67 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 -0.00000 0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 0.00000 -0.00000 2.09559 A76 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 -0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 -0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 -0.00000 -0.00000 3.12291 D5 -0.84934 0.00000 0.00001 0.00000 0.00001 -0.84932 D6 1.68032 -0.00000 0.00001 0.00000 0.00001 1.68033 D7 2.90251 0.00000 0.00001 0.00000 0.00001 2.90252 D8 -0.00796 -0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11801 0.00000 -0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 0.00000 -0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11980 D19 0.01966 -0.00000 0.00001 0.00000 0.00001 0.01967 D20 -0.84167 -0.00000 -0.00001 -0.00000 -0.00002 -0.84169 D21 -2.99532 -0.00000 -0.00001 -0.00000 -0.00002 -2.99534 D22 1.21492 -0.00000 -0.00002 -0.00000 -0.00002 1.21490 D23 2.27161 -0.00000 -0.00002 -0.00000 -0.00003 2.27158 D24 0.11796 -0.00000 -0.00002 -0.00001 -0.00003 0.11793 D25 -1.95499 -0.00000 -0.00002 -0.00001 -0.00003 -1.95501 D26 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13483 D30 1.17678 -0.00000 -0.00000 -0.00000 -0.00000 1.17677 D31 -1.31006 -0.00000 0.00000 -0.00000 0.00000 -1.31005 D32 -2.61581 0.00000 0.00000 -0.00000 0.00000 -2.61581 D33 -2.99542 -0.00000 0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 -0.00000 0.00000 0.80094 D35 -0.50483 -0.00000 0.00000 -0.00000 0.00000 -0.50482 D36 -0.89807 -0.00000 0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 -0.00000 0.00000 2.89829 D38 1.59253 -0.00000 0.00000 -0.00000 0.00000 1.59253 D39 -0.03307 -0.00000 -0.00000 0.00000 -0.00000 -0.03307 D40 -2.58384 -0.00000 -0.00000 0.00000 -0.00000 -2.58384 D41 2.44362 -0.00000 -0.00000 0.00000 -0.00000 2.44362 D42 -0.10715 -0.00000 -0.00001 0.00000 -0.00000 -0.10716 D43 0.08074 -0.00000 0.00000 -0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 -0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 -0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 0.00000 0.00001 0.00000 0.00001 -2.87879 D48 0.27920 0.00000 0.00001 0.00000 0.00001 0.27921 D49 -0.25760 0.00000 0.00001 0.00000 0.00001 -0.25759 D50 2.90040 0.00000 0.00001 0.00000 0.00001 2.90040 D51 2.30481 0.00000 0.00001 0.00000 0.00001 2.30482 D52 -0.82038 0.00000 0.00001 0.00000 0.00001 -0.82037 D53 0.02713 -0.00000 -0.00001 -0.00000 -0.00001 0.02711 D54 3.06911 0.00000 -0.00001 -0.00000 -0.00001 3.06910 D55 -2.54456 -0.00000 -0.00001 -0.00000 -0.00001 -2.54458 D56 0.49742 -0.00000 -0.00001 -0.00000 -0.00001 0.49741 D57 1.18261 -0.00000 -0.00001 -0.00000 -0.00002 1.18259 D58 -2.05859 -0.00000 -0.00001 -0.00000 -0.00001 -2.05860 D59 -0.23421 -0.00000 -0.00000 -0.00000 -0.00000 -0.23422 D60 -2.57215 -0.00000 -0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05682 -0.00000 0.00000 0.00000 0.00000 -0.05682 D63 3.12939 -0.00000 -0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 -0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 0.00000 -0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 -0.00000 -0.00000 -2.84725 D68 0.46482 -0.00000 -0.00000 -0.00000 -0.00001 0.46481 D69 0.48524 -0.00000 -0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 -0.00000 -0.00000 -2.48589 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00000 0.00000 2.70799 D73 2.79024 0.00000 0.00001 0.00000 0.00001 2.79025 D74 -0.24871 -0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05478 -0.00000 -0.00001 0.00000 -0.00000 -0.05478 D76 3.07015 -0.00000 -0.00001 0.00000 -0.00000 3.07014 D77 1.28103 -0.00000 -0.00000 0.00000 -0.00000 1.28103 D78 -1.87723 -0.00000 -0.00000 0.00000 -0.00000 -1.87723 D79 -2.67221 -0.00000 -0.00001 0.00000 -0.00000 -2.67222 D80 0.45271 -0.00000 -0.00001 0.00000 -0.00000 0.45271 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12191 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 0.00000 -0.00000 0.00000 0.00000 0.00956 D85 -2.95255 -0.00000 -0.00000 0.00000 0.00000 -2.95255 D86 0.18961 -0.00000 -0.00000 0.00000 0.00000 0.18961 D87 0.19958 -0.00000 -0.00000 0.00000 0.00000 0.19959 D88 -2.94144 -0.00000 -0.00000 0.00000 0.00000 -2.94144 D89 -3.13207 -0.00000 -0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 -0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 0.00000 0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 -0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 0.00000 0.00000 -0.00000 0.00000 -0.00437 D105 0.00335 0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.934813D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721795 5.243768 7.310620 2 9 0 -1.084167 8.017441 3.886568 3 9 0 3.937988 9.708418 4.055881 4 8 0 3.114098 5.633793 4.849462 5 1 0 3.284147 5.418550 3.910722 6 7 0 5.213019 7.482207 0.928342 7 7 0 4.354780 6.046521 2.436338 8 7 0 4.959647 7.083865 3.063290 9 7 0 2.065428 7.505618 8.473207 10 7 0 -0.534350 9.408716 15.377012 11 6 0 4.530792 6.334505 1.159234 12 6 0 5.460280 7.926990 2.149620 13 6 0 4.959978 7.156848 4.514398 14 6 0 3.561064 6.918542 5.052952 15 6 0 2.448742 8.030809 4.953222 16 6 0 1.090569 7.559633 4.614003 17 6 0 0.150191 8.435695 4.211081 18 6 0 0.392189 9.854507 4.357270 19 6 0 1.681695 10.263485 4.334101 20 6 0 2.691156 9.395239 4.469484 21 6 0 3.116199 7.540178 6.305737 22 6 0 2.334977 6.873596 7.367696 23 6 0 1.062588 5.467382 8.877202 24 6 0 1.343713 6.721204 9.345027 25 6 0 0.941886 7.282064 10.649764 26 6 0 0.408183 6.470602 11.658890 27 6 0 0.024739 7.012435 12.875022 28 6 0 0.177399 8.385440 13.100770 29 6 0 0.716114 9.205948 12.103691 30 6 0 1.093957 8.652881 10.890253 31 6 0 -0.216155 8.951369 14.359653 32 1 0 4.154100 5.693268 0.375763 33 1 0 5.983892 8.833313 2.413904 34 1 0 0.855414 6.507567 4.707208 35 1 0 -0.445379 10.491030 4.637721 36 1 0 3.761028 8.313037 6.711186 37 1 0 0.503646 4.675714 9.354119 38 1 0 0.298327 5.402910 11.505214 39 1 0 -0.386206 6.376952 13.651025 40 1 0 0.834989 10.268813 12.280750 41 1 0 1.511536 9.282075 10.113523 42 1 0 5.357481 8.124357 4.806939 43 1 0 5.603529 6.368716 4.913136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224062 0.000000 3 F 5.952977 5.301897 0.000000 4 O 2.854457 4.922842 4.232156 0.000000 5 H 3.745771 5.083010 4.341837 0.977998 0.000000 6 N 7.611356 6.977975 4.045149 4.816357 4.107776 7 N 5.597825 5.964045 4.025683 2.744596 1.927281 8 N 5.648845 6.170659 2.986185 2.949436 2.509724 9 N 2.566253 5.587412 5.279354 4.211290 5.163081 10 N 9.354340 11.587418 12.176191 11.763951 12.727064 11 C 6.849797 6.465168 4.486120 4.014449 3.156546 12 C 6.914613 6.771629 3.020711 4.248820 3.758897 13 C 4.686637 6.137303 2.786613 2.416452 2.488878 14 C 3.359292 4.913879 2.986575 1.375416 1.905610 15 C 3.722013 3.690444 2.416081 2.489810 2.934043 16 C 3.610183 2.338424 3.610620 2.803386 3.144936 17 C 4.718632 1.343088 3.998915 4.128308 4.360626 18 C 5.634630 2.403331 3.561582 5.046333 5.314184 19 C 5.835995 3.590960 2.340163 4.873543 5.120595 20 C 5.123127 4.060934 1.350459 3.804174 4.059299 21 C 2.868389 4.870650 3.230859 2.398968 3.203999 22 C 1.742294 5.011705 4.644780 2.913013 3.868947 23 C 1.714274 6.001482 7.035584 4.523171 5.440922 24 C 2.542552 6.113068 6.605208 4.952456 5.915561 25 C 3.989084 7.098345 7.638267 6.409275 7.373843 26 C 4.705119 8.064044 8.986029 7.374994 8.331392 27 C 6.080358 9.112190 10.017938 8.709443 9.670723 28 C 6.766173 9.307443 9.884448 9.180405 10.144521 29 C 6.299507 8.495568 8.683328 8.434124 9.384238 30 C 4.982971 7.362039 7.477386 7.048902 7.998230 31 C 8.197000 10.550411 11.135427 10.608516 11.572082 32 H 7.362772 6.720638 5.450817 4.593379 3.650784 33 H 7.418095 7.265799 2.765434 4.940100 4.603226 34 H 3.020855 2.591360 4.491318 2.425978 2.778325 35 H 6.274934 2.662879 4.490537 6.025567 6.337819 36 H 3.733390 5.616205 3.004837 3.326092 4.055622 37 H 2.445906 6.601697 8.074289 5.293799 6.157399 38 H 4.432404 8.172566 9.342221 7.230554 8.160372 39 H 6.777058 9.925874 11.039208 9.501154 10.452920 40 H 7.123179 8.900232 8.808581 9.049960 9.979017 41 H 4.920203 6.863814 6.539454 6.602159 7.519556 42 H 5.271093 6.507945 2.255726 3.352236 3.524672 43 H 4.699074 6.964009 3.829168 2.596427 2.699478 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175138 6.619206 6.149925 0.000000 10 N 15.668688 14.236186 13.682715 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402976 12 C 1.323061 2.200114 1.340256 7.189599 14.597774 13 C 3.609666 2.432575 1.452942 4.916527 12.379619 14 C 4.478737 2.870030 2.437646 3.778853 11.382426 15 C 4.913436 3.728952 3.282254 3.579532 10.929450 16 C 5.530343 4.205568 4.195334 3.980795 11.040917 17 C 6.108825 5.151353 5.125986 4.764336 11.229131 18 C 6.373834 5.821758 5.496591 5.025729 11.067607 19 C 5.639588 5.341317 4.740244 4.988515 11.295458 20 C 4.749650 4.256199 3.530705 4.471242 11.374456 21 C 5.772036 4.328665 3.757656 2.408992 9.955199 22 C 7.079465 5.392768 5.045891 1.301639 8.877445 23 C 9.190755 7.256628 7.183429 2.307229 7.767359 24 C 9.294689 7.566485 7.257184 1.377042 6.865471 25 C 10.620202 8.979687 8.586983 2.459618 5.389694 26 C 11.800613 10.040465 9.745576 3.737150 4.831700 27 C 13.033116 11.342326 10.983101 4.876844 3.509231 28 C 13.203837 11.689789 11.194418 5.074749 2.595180 29 C 12.168890 10.801832 10.209782 4.229915 3.509901 30 C 10.843285 9.428401 8.869426 2.846415 4.832565 31 C 14.561404 13.095687 12.565202 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556622 16.150035 33 H 2.150959 3.228113 2.128696 7.337049 14.521045 34 H 5.849656 4.197019 4.458622 4.079582 11.144184 35 H 7.404727 6.902266 6.580418 5.470629 10.794058 36 H 6.019954 4.874829 4.031711 2.575210 9.733824 37 H 10.052279 8.035299 8.076488 3.350152 7.730071 38 H 11.846852 9.955579 9.788748 4.091099 5.632997 39 H 13.944160 12.180121 11.881835 5.839024 3.491787 40 H 12.482367 11.275155 10.588591 4.862778 3.493093 41 H 10.065191 8.802955 8.150299 2.480571 5.648540 42 H 3.934050 3.307954 2.069108 4.966082 12.169211 43 H 4.155833 2.792438 2.085174 5.146340 12.506314 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536847 0.000000 14 C 4.054936 3.612938 1.517824 0.000000 15 C 4.648304 4.115863 2.694937 1.576181 0.000000 16 C 5.027077 5.030160 3.891592 2.589792 1.477061 17 C 5.737459 5.718868 4.986131 3.826821 2.449090 18 C 6.304434 5.854451 5.307236 4.375573 2.812551 19 C 5.799485 4.950644 4.520049 3.903514 2.440597 20 C 4.869302 3.899432 3.187470 2.689089 1.467799 21 C 5.471856 4.787238 2.599107 1.467585 1.586037 22 C 6.607361 6.172963 3.887438 2.619800 2.679883 23 C 8.505726 8.405339 6.089171 4.793030 4.887760 24 C 8.792850 8.376987 6.049970 4.835028 4.714245 25 C 10.190597 9.648019 7.335085 6.190036 5.939851 26 C 11.280833 10.866047 8.499032 7.333466 7.180816 27 C 12.570751 12.058846 9.709659 8.584823 8.346723 28 C 12.874729 12.167444 9.904963 8.852590 8.465654 29 C 11.940607 11.100738 8.933452 7.939703 7.450648 30 C 10.577307 9.797467 7.604983 6.570284 6.121336 31 C 14.269987 13.503932 11.266841 10.247656 9.819880 32 H 1.080236 3.137226 4.463161 4.871251 5.415300 33 H 3.151148 1.079553 2.875936 4.062144 4.425995 34 H 5.111406 5.455346 4.160071 2.758438 2.217991 35 H 7.357911 6.902301 6.352154 5.383927 3.811582 36 H 5.944014 4.883070 2.756834 2.175854 2.211829 37 H 9.280389 9.329728 7.031203 5.733945 5.865829 38 H 11.216993 10.979248 8.583636 7.387441 7.379617 39 H 13.424736 12.994859 10.614513 9.476346 9.296449 40 H 12.362275 11.380564 9.328241 8.420027 7.829784 41 H 9.898655 8.991807 6.910756 5.949473 5.391913 42 H 4.146413 2.666621 1.086123 2.177527 2.913917 43 H 3.904319 3.175808 1.092841 2.119792 3.566068 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781832 2.387772 1.353006 0.000000 20 C 2.439716 2.728369 2.347077 1.338354 0.000000 21 C 2.639227 3.739885 4.070980 3.655345 2.644567 22 C 3.098714 4.144595 4.660786 4.595740 3.858132 23 C 4.749017 5.605001 6.334516 6.635184 6.124400 24 C 4.811406 5.542686 5.966632 6.145841 5.721624 25 C 6.043970 6.588952 6.820199 7.023090 6.761755 26 C 7.161151 7.707011 8.047654 8.346277 8.090305 27 C 8.347446 8.780961 8.986907 9.287742 9.134583 28 C 8.575608 8.889873 8.868658 9.090899 9.046423 29 C 7.677630 7.950274 7.780270 7.900460 7.887823 30 C 6.370755 6.749015 6.679540 6.776622 6.657959 31 C 9.930869 10.168266 10.061481 10.287622 10.318184 32 H 5.552587 6.185617 6.878975 6.532083 5.709934 33 H 5.514282 6.117190 6.007217 4.923560 3.922152 34 H 1.082048 2.112146 3.396917 3.863789 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478096 4.393600 4.389320 3.711928 2.709431 37 H 5.579441 6.380692 7.197279 7.603391 7.135739 38 H 7.264151 7.900893 8.421320 8.772899 8.435984 39 H 9.232951 9.676709 9.953551 10.304680 10.143024 40 H 8.135354 8.303543 7.946650 7.991631 8.076161 41 H 5.778299 6.116244 5.891949 5.864626 5.767104 42 H 4.308442 5.250509 5.277286 4.279118 2.972929 43 H 4.677026 5.874026 6.294267 5.557454 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093734 4.721153 3.028611 2.508383 1.400587 27 C 7.279502 5.973869 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209333 4.270314 2.794514 29 C 6.492417 5.521796 4.950470 3.765377 2.422025 30 C 5.132773 4.136954 3.768390 2.486258 1.400036 31 C 8.829587 7.727410 6.620469 5.705550 4.229765 32 H 6.297056 7.320486 9.048920 9.455296 10.881071 33 H 5.004220 6.457176 8.793347 8.604227 9.780470 34 H 2.955119 3.066151 4.302762 4.668344 5.993438 35 H 4.916771 5.316858 6.744197 6.290561 6.954612 36 H 1.085129 2.129934 4.480062 3.913369 4.952057 37 H 4.931858 3.482863 1.080094 2.211295 2.943435 38 H 6.288313 4.840446 2.737645 2.738091 2.162679 39 H 8.220292 6.865255 5.071066 4.653252 3.404501 40 H 6.953427 6.157561 5.889794 4.632796 3.404733 41 H 4.484237 3.744114 4.035087 2.678957 2.147580 42 H 2.758804 4.154204 6.486344 6.218794 7.371943 43 H 3.081959 4.118641 6.094782 6.157267 7.448089 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914072 13.229638 13.601020 12.716249 11.343645 33 H 11.051728 12.176292 12.170664 11.035412 9.787365 34 H 6.966152 8.225454 8.627746 7.874556 6.548994 35 H 8.135676 8.954035 8.743258 7.664282 6.696454 36 H 6.254272 7.324226 7.326283 6.256828 4.969241 37 H 2.922791 4.252808 5.282603 5.303612 4.304187 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612763 9.734909 9.782077 8.715200 7.447394 43 H 8.515116 9.743147 10.027334 9.145534 7.828127 31 32 33 34 35 31 C 0.000000 32 H 15.008782 0.000000 33 H 13.459399 4.166778 0.000000 34 H 10.014496 5.505073 6.080264 0.000000 35 H 9.845763 7.895443 7.002065 4.191046 0.000000 36 H 8.644333 6.866971 4.866050 3.964624 5.170761 37 H 6.622288 9.745364 9.771658 5.007316 7.547380 38 H 4.583020 11.782020 11.258119 6.909668 8.579308 39 H 2.675573 14.046865 13.148565 9.030535 9.908017 40 H 2.676266 13.178802 11.221698 8.456118 7.752716 41 H 4.596074 10.709186 8.915576 6.112007 5.939317 42 H 11.090703 5.195541 2.573253 4.784617 6.269207 43 H 11.391905 4.810907 3.530591 4.754606 7.325204 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591043 2.279952 0.000000 39 H 8.313203 4.706320 2.453946 0.000000 40 H 6.588384 6.321211 4.956457 4.302970 0.000000 41 H 4.192272 4.776096 4.296114 4.955309 2.475528 42 H 2.492071 7.491975 8.824296 10.689304 8.994969 43 H 3.226171 6.971183 8.516657 10.593759 9.603722 41 42 43 41 H 0.000000 42 H 6.655181 0.000000 43 H 7.230221 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257176 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7251137330 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6909700704 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000012 0.000010 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3194 3163. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3243 239. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001343 -0.000000274 -0.000000109 2 9 -0.000000191 -0.000001726 -0.000000005 3 9 -0.000001170 0.000001135 0.000000073 4 8 0.000001158 0.000000658 -0.000000071 5 1 0.000001287 0.000000789 -0.000000087 6 7 0.000000164 0.000002017 0.000000069 7 7 0.000000830 0.000001472 -0.000000051 8 7 0.000000295 0.000001798 -0.000000037 9 7 0.000000025 -0.000000126 0.000000010 10 7 -0.000001140 -0.000001946 0.000000028 11 6 0.000000802 0.000001627 -0.000000014 12 6 -0.000000050 0.000002104 0.000000022 13 6 0.000000236 0.000001717 0.000000067 14 6 0.000000383 0.000000882 -0.000000052 15 6 -0.000000112 0.000000195 0.000000150 16 6 -0.000000005 -0.000000538 -0.000000041 17 6 -0.000000504 -0.000001073 -0.000000024 18 6 -0.000001162 -0.000000742 0.000000087 19 6 -0.000001642 -0.000000381 0.000000144 20 6 -0.000001036 0.000000585 0.000000029 21 6 0.000000002 0.000000597 -0.000000032 22 6 0.000000428 0.000000084 -0.000000036 23 6 0.000001225 -0.000000713 -0.000000079 24 6 0.000000445 -0.000000600 -0.000000051 25 6 0.000000145 -0.000000876 -0.000000035 26 6 0.000000601 -0.000001215 -0.000000072 27 6 0.000000270 -0.000001508 -0.000000065 28 6 -0.000000527 -0.000001426 0.000000004 29 6 -0.000000983 -0.000001072 0.000000056 30 6 -0.000000658 -0.000000805 0.000000030 31 6 -0.000000872 -0.000001679 0.000000081 32 1 0.000001150 0.000001445 -0.000000066 33 1 -0.000000656 0.000002385 0.000000091 34 1 0.000000645 -0.000000681 -0.000000069 35 1 -0.000001641 -0.000001421 0.000000134 36 1 -0.000000409 0.000000931 0.000000059 37 1 0.000001654 -0.000001066 -0.000000149 38 1 0.000001201 -0.000001283 -0.000000123 39 1 0.000000614 -0.000001771 -0.000000079 40 1 -0.000001598 -0.000001001 0.000000112 41 1 -0.000001004 -0.000000518 0.000000071 42 1 -0.000000282 0.000001949 0.000000055 43 1 0.000000741 0.000002070 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002385 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000033 Search for a local minimum. Step number 128 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= -2.27D-12 DEPred=-3.93D-11 R= 5.78D-02 Trust test= 5.78D-02 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.18325727D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85742 0.14258 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29246 0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 -0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 -0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 0.00000 0.00000 2.50022 R9 2.55987 0.00000 -0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 -0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R20 2.06517 0.00000 0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 0.00000 -0.00000 -0.00000 -0.00000 2.97855 R22 2.77333 -0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99718 R26 2.54527 0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 0.00000 0.00000 2.78910 R37 2.64673 -0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 0.00000 0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 -0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 -0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 -0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 0.00000 0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 -0.00000 0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 0.00000 0.00000 2.07616 A30 2.09335 0.00000 0.00000 -0.00000 -0.00000 2.09335 A31 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A32 2.08312 -0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 -0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00000 2.11885 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 0.00000 0.00000 2.19298 A45 2.02696 0.00000 0.00000 -0.00000 -0.00000 2.02696 A46 2.12946 -0.00000 -0.00000 0.00000 0.00000 2.12946 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 0.00000 0.00000 2.19525 A51 2.09550 0.00000 0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 -0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 -0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 0.00000 0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 0.00000 0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07705 0.00000 -0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 0.00000 0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 0.00000 -0.00000 2.09532 A72 2.09940 0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 -0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 -0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 -0.00000 0.00000 0.00000 3.13245 D3 -0.00769 0.00000 0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84932 -0.00000 -0.00000 -0.00001 -0.00001 -0.84933 D6 1.68033 0.00000 -0.00000 -0.00001 -0.00001 1.68033 D7 2.90252 -0.00000 -0.00000 -0.00001 -0.00001 2.90251 D8 -0.00796 -0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 -0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 0.00000 0.00000 0.00000 0.00000 3.11801 D14 0.00550 0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11980 -0.00000 -0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 -0.00000 -0.00000 -0.00000 -0.00000 0.01967 D20 -0.84169 0.00000 0.00000 0.00001 0.00001 -0.84167 D21 -2.99534 0.00000 0.00000 0.00001 0.00001 -2.99533 D22 1.21490 0.00000 0.00000 0.00001 0.00001 1.21491 D23 2.27158 0.00000 0.00000 0.00001 0.00002 2.27160 D24 0.11793 0.00000 0.00000 0.00001 0.00002 0.11795 D25 -1.95501 0.00000 0.00000 0.00001 0.00002 -1.95500 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13043 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17677 0.00000 0.00000 0.00000 0.00000 1.17678 D31 -1.31005 0.00000 -0.00000 0.00000 0.00000 -1.31005 D32 -2.61581 -0.00000 -0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80094 0.00000 -0.00000 0.00000 0.00000 0.80094 D35 -0.50482 0.00000 -0.00000 0.00000 0.00000 -0.50482 D36 -0.89807 0.00000 0.00000 0.00000 0.00000 -0.89806 D37 2.89829 0.00000 -0.00000 0.00000 0.00000 2.89829 D38 1.59253 -0.00000 -0.00000 0.00000 0.00000 1.59253 D39 -0.03307 0.00000 0.00000 -0.00000 -0.00000 -0.03307 D40 -2.58384 0.00000 0.00000 -0.00000 -0.00000 -2.58384 D41 2.44362 0.00000 0.00000 0.00000 0.00000 2.44362 D42 -0.10716 0.00000 0.00000 0.00000 0.00000 -0.10716 D43 0.08074 0.00000 -0.00000 0.00000 0.00000 0.08074 D44 2.67714 0.00000 -0.00000 0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 0.00000 0.00000 0.00000 0.00000 0.19780 D47 -2.87879 -0.00000 -0.00000 -0.00001 -0.00001 -2.87880 D48 0.27921 -0.00000 -0.00000 -0.00000 -0.00001 0.27920 D49 -0.25759 -0.00000 -0.00000 -0.00001 -0.00001 -0.25760 D50 2.90040 -0.00000 -0.00000 -0.00000 -0.00001 2.90040 D51 2.30482 -0.00000 -0.00000 -0.00001 -0.00001 2.30481 D52 -0.82037 -0.00000 -0.00000 -0.00001 -0.00001 -0.82038 D53 0.02711 -0.00000 0.00000 0.00001 0.00001 0.02712 D54 3.06910 -0.00000 0.00000 0.00001 0.00001 3.06911 D55 -2.54458 0.00000 0.00000 0.00001 0.00001 -2.54457 D56 0.49741 0.00000 0.00000 0.00001 0.00001 0.49742 D57 1.18259 0.00000 0.00000 0.00001 0.00001 1.18260 D58 -2.05860 0.00000 0.00000 0.00001 0.00001 -2.05859 D59 -0.23422 -0.00000 0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 -0.00000 0.00000 0.00000 0.00000 -2.57215 D61 2.28111 -0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05682 -0.00000 -0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D64 -0.20668 -0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84725 0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46481 0.00000 0.00000 0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48589 0.00000 0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70799 -0.00000 -0.00000 -0.00000 -0.00000 2.70798 D73 2.79025 -0.00000 -0.00000 -0.00001 -0.00001 2.79024 D74 -0.24871 -0.00000 -0.00000 -0.00000 -0.00000 -0.24871 D75 -0.05478 0.00000 0.00000 -0.00001 -0.00001 -0.05479 D76 3.07014 0.00000 0.00000 -0.00001 -0.00001 3.07013 D77 1.28103 -0.00000 0.00000 -0.00001 -0.00001 1.28102 D78 -1.87723 -0.00000 0.00000 -0.00001 -0.00001 -1.87724 D79 -2.67222 0.00000 0.00000 -0.00001 -0.00001 -2.67223 D80 0.45271 0.00000 0.00000 -0.00001 -0.00001 0.45270 D81 0.00751 -0.00000 -0.00000 0.00000 0.00000 0.00751 D82 3.13898 -0.00000 -0.00000 0.00000 0.00000 3.13899 D83 -3.12191 -0.00000 -0.00000 -0.00000 -0.00000 -3.12192 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95255 -0.00000 -0.00000 -0.00002 -0.00002 -2.95257 D86 0.18961 -0.00000 -0.00000 -0.00002 -0.00002 0.18960 D87 0.19959 -0.00000 -0.00000 -0.00002 -0.00002 0.19957 D88 -2.94144 -0.00000 -0.00000 -0.00002 -0.00002 -2.94145 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 -0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 0.00000 -0.00000 0.00000 0.00000 -0.00437 D105 0.00335 0.00000 0.00000 -0.00000 0.00000 0.00335 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 0.00000 -0.00000 -0.00000 0.00149 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 0.000015 0.000004 NO Predicted change in Energy=-7.939704D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721788 5.243773 7.310618 2 9 0 -1.084174 8.017424 3.886564 3 9 0 3.937972 9.708417 4.055860 4 8 0 3.114103 5.633793 4.849466 5 1 0 3.284149 5.418551 3.910724 6 7 0 5.213041 7.482206 0.928346 7 7 0 4.354776 6.046532 2.436340 8 7 0 4.959650 7.083871 3.063293 9 7 0 2.065426 7.505620 8.473207 10 7 0 -0.534338 9.408715 15.377019 11 6 0 4.530800 6.334511 1.159236 12 6 0 5.460300 7.926988 2.149625 13 6 0 4.959977 7.156855 4.514401 14 6 0 3.561063 6.918546 5.052951 15 6 0 2.448736 8.030805 4.953216 16 6 0 1.090565 7.559623 4.613996 17 6 0 0.150182 8.435682 4.211077 18 6 0 0.392175 9.854496 4.357269 19 6 0 1.681679 10.263476 4.334095 20 6 0 2.691145 9.395235 4.469473 21 6 0 3.116192 7.540183 6.305734 22 6 0 2.334972 6.873600 7.367695 23 6 0 1.062583 5.467386 8.877200 24 6 0 1.343711 6.721207 9.345026 25 6 0 0.941887 7.282065 10.649766 26 6 0 0.408166 6.470606 11.658884 27 6 0 0.024725 7.012439 12.875017 28 6 0 0.177406 8.385440 13.100774 29 6 0 0.716139 9.205944 12.103702 30 6 0 1.093979 8.652878 10.890263 31 6 0 -0.216145 8.951368 14.359658 32 1 0 4.154105 5.693278 0.375763 33 1 0 5.983920 8.833305 2.413910 34 1 0 0.855415 6.507556 4.707198 35 1 0 -0.445393 10.491015 4.637727 36 1 0 3.761016 8.313046 6.711183 37 1 0 0.503642 4.675717 9.354117 38 1 0 0.298292 5.402917 11.505202 39 1 0 -0.386235 6.376958 13.651015 40 1 0 0.835030 10.268807 12.280767 41 1 0 1.511571 9.282070 10.113538 42 1 0 5.357476 8.124367 4.806942 43 1 0 5.603530 6.368726 4.913142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224051 0.000000 3 F 5.952980 5.301894 0.000000 4 O 2.854457 4.922845 4.232154 0.000000 5 H 3.745770 5.083008 4.341831 0.977998 0.000000 6 N 7.611362 6.977997 4.045140 4.816363 4.107783 7 N 5.597824 5.964038 4.025664 2.744595 1.927281 8 N 5.648847 6.170666 2.986178 2.949438 2.509728 9 N 2.566253 5.587416 5.279365 4.211290 5.163079 10 N 9.354340 11.587431 12.176207 11.763951 12.727064 11 C 6.849800 6.465172 4.486102 4.014453 3.156550 12 C 6.914619 6.771653 3.020712 4.248826 3.758904 13 C 4.686639 6.137306 2.786614 2.416452 2.488881 14 C 3.359293 4.913880 2.986575 1.375416 1.905609 15 C 3.722009 3.690445 2.416082 2.489808 2.934037 16 C 3.610177 2.338424 3.610618 2.803386 3.144931 17 C 4.718621 1.343088 3.998912 4.128310 4.360623 18 C 5.634617 2.403332 3.561582 5.046334 5.314181 19 C 5.835984 3.590958 2.340164 4.873541 5.120590 20 C 5.123124 4.060934 1.350458 3.804173 4.059294 21 C 2.868389 4.870649 3.230866 2.398968 3.203998 22 C 1.742294 5.011703 4.644787 2.913013 3.868946 23 C 1.714274 6.001475 7.035590 4.523171 5.440921 24 C 2.542552 6.113069 6.605217 4.952456 5.915560 25 C 3.989084 7.098350 7.638279 6.409275 7.373842 26 C 4.705119 8.064036 8.986041 7.374994 8.331391 27 C 6.080357 9.112186 10.017951 8.709443 9.670722 28 C 6.766173 9.307453 9.884462 9.180405 10.144520 29 C 6.299508 8.495591 8.683344 8.434124 9.384237 30 C 4.982971 7.362061 7.477401 7.048901 7.998229 31 C 8.197001 10.550423 11.135442 10.608516 11.572081 32 H 7.362773 6.720636 5.450795 4.593382 3.650788 33 H 7.418103 7.265833 2.765451 4.940107 4.603234 34 H 3.020852 2.591360 4.491315 2.425979 2.778318 35 H 6.274916 2.662882 4.490537 6.025566 6.337815 36 H 3.733392 5.616203 3.004848 3.326092 4.055622 37 H 2.445906 6.601689 8.074294 5.293798 6.157398 38 H 4.432404 8.172545 9.342231 7.230554 8.160372 39 H 6.777057 9.925862 11.039221 9.501154 10.452919 40 H 7.123180 8.900265 8.808597 9.049960 9.979017 41 H 4.920203 6.863849 6.539469 6.602159 7.519555 42 H 5.271094 6.507948 2.255732 3.352236 3.524674 43 H 4.699077 6.964011 3.829170 2.596426 2.699482 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175143 6.619202 6.149925 0.000000 10 N 15.668693 14.236182 13.682713 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402977 12 C 1.323061 2.200114 1.340256 7.189604 14.597779 13 C 3.609666 2.432576 1.452942 4.916524 12.379614 14 C 4.478741 2.870026 2.437646 3.778854 11.382426 15 C 4.913443 3.728940 3.282253 3.579537 10.929457 16 C 5.530354 4.205557 4.195336 3.980802 11.040929 17 C 6.108844 5.151344 5.125991 4.764339 11.229141 18 C 6.373855 5.821750 5.496596 5.025727 11.067612 19 C 5.639602 5.341305 4.740245 4.988514 11.295464 20 C 4.749655 4.256185 3.530703 4.471248 11.374466 21 C 5.772040 4.328660 3.757657 2.408992 9.955199 22 C 7.079470 5.392765 5.045891 1.301639 8.877445 23 C 9.190761 7.256627 7.183431 2.307229 7.767359 24 C 9.294695 7.566482 7.257184 1.377042 6.865472 25 C 10.620208 8.979684 8.586982 2.459618 5.389694 26 C 11.800619 10.040463 9.745578 3.737152 4.831700 27 C 13.033122 11.342324 10.983102 4.876845 3.509231 28 C 13.203843 11.689785 11.194417 5.074749 2.595180 29 C 12.168895 10.801827 10.209779 4.229914 3.509902 30 C 10.843290 9.428396 8.869422 2.846413 4.832565 31 C 14.561410 13.095683 12.565200 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556621 16.150035 33 H 2.150959 3.228113 2.128696 7.337058 14.521052 34 H 5.849664 4.197008 4.458622 4.079593 11.144200 35 H 7.404750 6.902258 6.580423 5.470622 10.794057 36 H 6.019956 4.874825 4.031711 2.575208 9.733821 37 H 10.052285 8.035298 8.076489 3.350153 7.730072 38 H 11.846859 9.955579 9.788753 4.091101 5.632997 39 H 13.944167 12.180120 11.881838 5.839025 3.491787 40 H 12.482372 11.275149 10.588585 4.862776 3.493093 41 H 10.065195 8.802949 8.150294 2.480568 5.648541 42 H 3.934049 3.307954 2.069108 4.966079 12.169205 43 H 4.155830 2.792444 2.085175 5.146336 12.506305 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054936 3.612944 1.517824 0.000000 15 C 4.648299 4.115874 2.694936 1.576179 0.000000 16 C 5.027075 5.030175 3.891593 2.589792 1.477062 17 C 5.737461 5.718890 4.986134 3.826821 2.449091 18 C 6.304437 5.854475 5.307238 4.375572 2.812551 19 C 5.799481 4.950663 4.520049 3.903510 2.440595 20 C 4.869294 3.899444 3.187470 2.689088 1.467800 21 C 5.471856 4.787244 2.599108 1.467586 1.586037 22 C 6.607362 6.172969 3.887437 2.619800 2.679883 23 C 8.505728 8.405345 6.089172 4.793031 4.887760 24 C 8.792851 8.376993 6.049968 4.835028 4.714247 25 C 10.190599 9.648024 7.335082 6.190037 5.939856 26 C 11.280835 10.866053 8.499033 7.333468 7.180817 27 C 12.570753 12.058852 9.709659 8.584825 8.346726 28 C 12.874730 12.167449 9.904959 8.852591 8.465661 29 C 11.940608 11.100741 8.933444 7.939702 7.450658 30 C 10.577308 9.797470 7.604975 6.570283 6.121345 31 C 14.269988 13.503936 11.266836 10.247656 9.819887 32 H 1.080236 3.137226 4.463162 4.871249 5.415292 33 H 3.151148 1.079553 2.875935 4.062152 4.426014 34 H 5.111403 5.455358 4.160071 2.758439 2.217991 35 H 7.357915 6.902326 6.352154 5.383924 3.811581 36 H 5.944012 4.883074 2.756834 2.175855 2.211829 37 H 9.280392 9.329733 7.031204 5.733945 5.865828 38 H 11.216996 10.979256 8.583642 7.387444 7.379615 39 H 13.424737 12.994866 10.614516 9.476348 9.296450 40 H 12.362275 11.380566 9.328230 8.420025 7.829796 41 H 9.898655 8.991809 6.910744 5.949471 5.391926 42 H 4.146412 2.666620 1.086123 2.177527 2.913917 43 H 3.904322 3.175802 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639228 3.739882 4.070974 3.655340 2.644567 22 C 3.098715 4.144592 4.660780 4.595735 3.858133 23 C 4.749016 5.604995 6.334506 6.635176 6.124400 24 C 4.811411 5.542686 5.966628 6.145838 5.721628 25 C 6.043977 6.588956 6.820198 7.023090 6.761761 26 C 7.161151 7.707004 8.047643 8.346270 8.090308 27 C 8.347449 8.780958 8.986898 9.287738 9.134587 28 C 8.575619 8.889881 8.868660 9.090902 9.046432 29 C 7.677648 7.950292 7.780283 7.900470 7.887835 30 C 6.370773 6.749033 6.679553 6.776632 6.657971 31 C 9.930880 10.168275 10.061485 10.287627 10.318193 32 H 5.552580 6.185613 6.878971 6.532074 5.709921 33 H 5.514305 6.117222 6.007253 4.923594 3.922177 34 H 1.082048 2.112145 3.396917 3.863787 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478096 4.393596 4.389313 3.711921 2.709432 37 H 5.579439 6.380684 7.197268 7.603383 7.135739 38 H 7.264145 7.900877 8.421301 8.772887 8.435984 39 H 9.232949 9.676700 9.953538 10.304673 10.143026 40 H 8.135377 8.303569 7.946672 7.991648 8.076175 41 H 5.778325 6.116273 5.891974 5.864644 5.767120 42 H 4.308444 5.250512 5.277288 4.279118 2.972930 43 H 4.677027 5.874028 6.294268 5.557453 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889247 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539609 1.475930 0.000000 26 C 6.093736 4.721154 3.028610 2.508383 1.400587 27 C 7.279503 5.973870 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209333 4.270314 2.794514 29 C 6.492415 5.521795 4.950471 3.765377 2.422025 30 C 5.132771 4.136953 3.768391 2.486258 1.400036 31 C 8.829587 7.727411 6.620470 5.705550 4.229765 32 H 6.297053 7.320485 9.048921 9.455297 10.881071 33 H 5.004230 6.457185 8.793355 8.604236 9.780478 34 H 2.955122 3.066157 4.302765 4.668354 5.993450 35 H 4.916761 5.316846 6.744181 6.290550 6.954604 36 H 1.085129 2.129933 4.480063 3.913368 4.952055 37 H 4.931858 3.482863 1.080094 2.211295 2.943436 38 H 6.288317 4.840448 2.737643 2.738091 2.162679 39 H 8.220294 6.865256 5.071065 4.653253 3.404501 40 H 6.953424 6.157560 5.889796 4.632796 3.404733 41 H 4.484233 3.744113 4.035089 2.678957 2.147580 42 H 2.758804 4.154202 6.486344 6.218792 7.371939 43 H 3.081960 4.118640 6.094782 6.157264 7.448084 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914072 13.229638 13.601021 12.716249 11.343646 33 H 11.051738 12.176302 12.170671 11.035418 9.787371 34 H 6.966156 8.225461 8.627761 7.874577 6.549016 35 H 8.135656 8.954019 8.743254 7.664291 6.696463 36 H 6.254274 7.324228 7.326280 6.256821 4.969234 37 H 2.922789 4.252807 5.282605 5.303615 4.304190 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612764 9.734909 9.782072 8.715189 7.447383 43 H 8.515117 9.743146 10.027326 9.145521 7.828114 31 32 33 34 35 31 C 0.000000 32 H 15.008783 0.000000 33 H 13.459407 4.166778 0.000000 34 H 10.014511 5.505065 6.080283 0.000000 35 H 9.845761 7.895442 7.002102 4.191046 0.000000 36 H 8.644330 6.866968 4.866058 3.964627 5.170749 37 H 6.622290 9.745366 9.771666 5.007318 7.547363 38 H 4.583020 11.782020 11.258130 6.909664 8.579278 39 H 2.675574 14.046865 13.148576 9.030537 9.907993 40 H 2.676266 13.178803 11.221702 8.456144 7.752737 41 H 4.596074 10.709187 8.915580 6.112036 5.939341 42 H 11.090697 5.195540 2.573252 4.784619 6.269206 43 H 11.391897 4.810912 3.530581 4.754606 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591049 2.279946 0.000000 39 H 8.313207 4.706318 2.453945 0.000000 40 H 6.588374 6.321214 4.956457 4.302971 0.000000 41 H 4.192259 4.776100 4.296115 4.955309 2.475528 42 H 2.492071 7.491975 8.824302 10.689307 8.994954 43 H 3.226172 6.971183 8.516665 10.593761 9.603703 41 42 43 41 H 0.000000 42 H 6.655165 0.000000 43 H 7.230202 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257175 0.0643487 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7249671104 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6908234509 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2539. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3327 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2539. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2229 210. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001323 -0.000000319 -0.000000139 2 9 -0.000000229 -0.000001724 -0.000000009 3 9 -0.000001265 0.000001167 0.000000147 4 8 0.000001218 0.000000703 -0.000000135 5 1 0.000001275 0.000000772 -0.000000048 6 7 0.000000191 0.000002033 -0.000000091 7 7 0.000001107 0.000001591 -0.000000029 8 7 0.000000415 0.000001758 0.000000124 9 7 -0.000000013 -0.000000101 -0.000000078 10 7 -0.000001179 -0.000001873 0.000000145 11 6 0.000000666 0.000001571 -0.000000019 12 6 -0.000000347 0.000002051 0.000000108 13 6 0.000000342 0.000001797 -0.000000161 14 6 0.000000212 0.000000605 0.000000010 15 6 -0.000000281 0.000000559 -0.000000180 16 6 0.000000055 -0.000000433 0.000000041 17 6 -0.000000380 -0.000001186 0.000000081 18 6 -0.000001452 -0.000001064 0.000000060 19 6 -0.000001360 0.000000203 0.000000044 20 6 -0.000000935 0.000000022 0.000000239 21 6 0.000000162 0.000000610 0.000000021 22 6 0.000000369 0.000000064 0.000000082 23 6 0.000001287 -0.000000763 -0.000000174 24 6 0.000000484 -0.000000535 -0.000000040 25 6 0.000000124 -0.000000840 -0.000000033 26 6 0.000000617 -0.000001250 -0.000000051 27 6 0.000000286 -0.000001344 0.000000050 28 6 -0.000000555 -0.000001389 0.000000078 29 6 -0.000001071 -0.000001105 0.000000142 30 6 -0.000000688 -0.000000786 0.000000054 31 6 -0.000000768 -0.000001875 -0.000000240 32 1 0.000001181 0.000001434 -0.000000074 33 1 -0.000000672 0.000002427 0.000000119 34 1 0.000000663 -0.000000604 -0.000000058 35 1 -0.000001664 -0.000001389 0.000000081 36 1 -0.000000421 0.000000893 0.000000074 37 1 0.000001645 -0.000001059 -0.000000143 38 1 0.000001253 -0.000001291 -0.000000105 39 1 0.000000673 -0.000001768 -0.000000096 40 1 -0.000001638 -0.000001030 0.000000079 41 1 -0.000001036 -0.000000518 0.000000037 42 1 -0.000000317 0.000001918 0.000000068 43 1 0.000000720 0.000002070 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002427 RMS 0.000000906 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 0.000000065 Search for a local minimum. Step number 129 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= -4.55D-13 DEPred=-7.94D-12 R= 5.73D-02 Trust test= 5.73D-02 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-8.51166776D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09704 0.90296 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 0.00000 2.56054 R8 2.50022 0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 0.00000 -0.00000 0.00000 2.19195 R16 2.04135 0.00000 -0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 0.00000 -0.00000 0.00000 2.86827 R19 2.05247 -0.00000 -0.00000 0.00000 0.00000 2.05248 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 0.00000 -0.00000 -0.00000 2.97855 R22 2.77334 0.00000 -0.00000 0.00000 0.00000 2.77334 R23 2.79124 -0.00000 -0.00000 0.00000 0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 0.00000 0.00000 2.77374 R25 2.99718 0.00000 0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 -0.00000 0.00000 0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58413 0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 0.00000 -0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 0.00000 -0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 0.00000 -0.00000 2.71223 R45 2.61922 0.00000 -0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 -0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 0.00000 0.00000 2.09533 A7 2.27729 0.00000 0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 -0.00000 0.00000 0.00000 2.15890 A11 2.12389 0.00000 0.00000 -0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 -0.00000 0.00000 1.92621 A13 2.21286 -0.00000 0.00000 -0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 0.00000 -0.00000 2.14411 A15 1.92439 -0.00000 -0.00000 0.00000 0.00000 1.92439 A16 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 -0.00000 0.00000 0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 0.00000 -0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 -0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 0.00000 -0.00000 2.11434 A25 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 -0.00000 0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 0.00000 0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 -0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 0.00000 -0.00000 0.00000 0.00000 2.09810 A32 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 -0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 -0.00000 0.00000 0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 0.00000 0.00000 2.16626 A40 2.11885 -0.00000 -0.00000 0.00000 0.00000 2.11886 A41 2.05895 -0.00000 -0.00000 0.00000 0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 0.00000 0.00000 2.11175 A43 2.10810 0.00000 0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 0.00000 -0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 -0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 -0.00000 0.00000 0.00000 2.08788 A60 2.07705 -0.00000 0.00000 0.00000 0.00000 2.07705 A61 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 -0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 0.00000 0.00000 -0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 -0.00000 0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84933 0.00000 0.00001 -0.00001 -0.00000 -0.84934 D6 1.68033 -0.00000 0.00001 -0.00001 -0.00000 1.68033 D7 2.90251 0.00000 0.00001 -0.00001 -0.00000 2.90251 D8 -0.00796 -0.00000 -0.00000 0.00000 0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 -0.00000 0.00000 0.00000 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 0.00000 0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 0.00000 0.00000 3.13527 D18 -3.11981 0.00000 0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 0.00000 -0.00001 -0.00000 0.01966 D20 -0.84167 -0.00000 -0.00001 0.00002 0.00001 -0.84167 D21 -2.99533 -0.00000 -0.00001 0.00002 0.00001 -2.99532 D22 1.21491 -0.00000 -0.00001 0.00002 0.00001 1.21492 D23 2.27160 -0.00000 -0.00002 0.00003 0.00001 2.27161 D24 0.11795 -0.00000 -0.00002 0.00003 0.00001 0.11796 D25 -1.95500 -0.00000 -0.00002 0.00003 0.00001 -1.95498 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 0.00000 0.00000 -3.13482 D30 1.17678 -0.00000 -0.00000 0.00000 -0.00000 1.17677 D31 -1.31005 -0.00000 -0.00000 -0.00000 -0.00001 -1.31006 D32 -2.61581 0.00000 -0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 -0.00000 -0.00000 -0.00000 -0.00000 -2.99542 D34 0.80094 -0.00000 -0.00000 -0.00000 -0.00001 0.80093 D35 -0.50482 0.00000 -0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89806 -0.00000 -0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 -0.00000 -0.00000 -0.00001 2.89829 D38 1.59253 0.00000 -0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 -0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 -0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 -0.00000 -0.00000 0.00001 0.00001 2.44362 D42 -0.10716 -0.00000 -0.00000 0.00001 0.00001 -0.10715 D43 0.08074 0.00000 -0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 -0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 -0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 0.00000 0.00001 -0.00001 -0.00000 -2.87880 D48 0.27920 0.00000 0.00000 -0.00001 -0.00000 0.27920 D49 -0.25760 0.00000 0.00001 -0.00001 -0.00000 -0.25760 D50 2.90040 0.00000 0.00000 -0.00001 -0.00000 2.90040 D51 2.30481 0.00000 0.00001 -0.00001 -0.00000 2.30481 D52 -0.82038 0.00000 0.00001 -0.00001 -0.00000 -0.82038 D53 0.02712 0.00000 -0.00001 0.00001 0.00000 0.02713 D54 3.06911 -0.00000 -0.00001 0.00001 0.00000 3.06911 D55 -2.54457 -0.00000 -0.00001 0.00001 0.00001 -2.54456 D56 0.49742 -0.00000 -0.00001 0.00001 0.00000 0.49742 D57 1.18260 -0.00000 -0.00001 0.00002 0.00001 1.18261 D58 -2.05859 -0.00000 -0.00001 0.00001 0.00000 -2.05859 D59 -0.23421 0.00000 -0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 0.00000 -0.00000 0.00000 0.00000 -2.57215 D61 2.28111 0.00000 -0.00000 0.00000 0.00000 2.28111 D62 -0.05683 0.00000 0.00000 -0.00000 0.00000 -0.05682 D63 3.12939 -0.00000 -0.00000 0.00000 0.00000 3.12939 D64 -0.20668 0.00000 -0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 0.00000 -0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 0.00000 0.00000 -2.84724 D68 0.46482 -0.00000 -0.00000 0.00001 0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 0.00000 0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 0.00001 0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 0.00000 0.00000 -0.00000 -0.00000 2.70798 D73 2.79024 0.00000 0.00001 -0.00001 -0.00000 2.79024 D74 -0.24871 0.00000 0.00000 -0.00000 -0.00000 -0.24872 D75 -0.05479 0.00000 0.00001 0.00001 0.00002 -0.05477 D76 3.07013 0.00000 0.00001 0.00001 0.00002 3.07016 D77 1.28102 0.00000 0.00001 0.00001 0.00002 1.28104 D78 -1.87724 0.00000 0.00001 0.00001 0.00002 -1.87722 D79 -2.67223 0.00000 0.00001 0.00001 0.00002 -2.67221 D80 0.45270 0.00000 0.00001 0.00001 0.00002 0.45272 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D83 -3.12192 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95257 0.00000 0.00001 0.00001 0.00002 -2.95254 D86 0.18960 0.00000 0.00001 0.00001 0.00002 0.18962 D87 0.19957 0.00000 0.00002 0.00001 0.00002 0.19959 D88 -2.94145 0.00000 0.00001 0.00001 0.00002 -2.94143 D89 -3.13207 -0.00000 -0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13406 -0.00000 0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 0.00000 0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 0.00000 -0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 -0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14130 -0.00000 0.00000 -0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.301808D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721817 5.243760 7.310626 2 9 0 -1.084176 8.017455 3.886613 3 9 0 3.937984 9.708410 4.055853 4 8 0 3.114096 5.633790 4.849457 5 1 0 3.284134 5.418554 3.910714 6 7 0 5.213035 7.482200 0.928334 7 7 0 4.354755 6.046534 2.436327 8 7 0 4.959644 7.083863 3.063281 9 7 0 2.065433 7.505616 8.473205 10 7 0 -0.534382 9.408726 15.376994 11 6 0 4.530780 6.334514 1.159224 12 6 0 5.460304 7.926975 2.149614 13 6 0 4.959978 7.156844 4.514390 14 6 0 3.561065 6.918539 5.052947 15 6 0 2.448747 8.030808 4.953226 16 6 0 1.090568 7.559637 4.614018 17 6 0 0.150187 8.435703 4.211114 18 6 0 0.392191 9.854515 4.357309 19 6 0 1.681698 10.263484 4.334121 20 6 0 2.691160 9.395237 4.469484 21 6 0 3.116208 7.540174 6.305736 22 6 0 2.334989 6.873591 7.367697 23 6 0 1.062606 5.467375 8.877206 24 6 0 1.343722 6.721201 9.345026 25 6 0 0.941888 7.282063 10.649761 26 6 0 0.408195 6.470600 11.658891 27 6 0 0.024742 7.012436 12.875019 28 6 0 0.177384 8.385445 13.100759 29 6 0 0.716089 9.205953 12.103675 30 6 0 1.093940 8.652883 10.890241 31 6 0 -0.216179 8.951376 14.359638 32 1 0 4.154074 5.693287 0.375750 33 1 0 5.983937 8.833285 2.413900 34 1 0 0.855412 6.507571 4.707219 35 1 0 -0.445369 10.491039 4.637780 36 1 0 3.761042 8.313029 6.711185 37 1 0 0.503668 4.675706 9.354125 38 1 0 0.298354 5.402906 11.505222 39 1 0 -0.386195 6.376952 13.651027 40 1 0 0.834949 10.268821 12.280727 41 1 0 1.511511 9.282078 10.113507 42 1 0 5.357482 8.124353 4.806931 43 1 0 5.603529 6.368711 4.913125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224064 0.000000 3 F 5.952986 5.301892 0.000000 4 O 2.854456 4.922847 4.232153 0.000000 5 H 3.745770 5.083012 4.341825 0.977998 0.000000 6 N 7.611365 6.978022 4.045137 4.816365 4.107783 7 N 5.597822 5.964046 4.025655 2.744593 1.927279 8 N 5.648845 6.170675 2.986173 2.949438 2.509727 9 N 2.566253 5.587383 5.279370 4.211291 5.163080 10 N 9.354339 11.587353 12.176210 11.763952 12.727063 11 C 6.849801 6.465190 4.486094 4.014452 3.156549 12 C 6.914620 6.771674 3.020714 4.248828 3.758904 13 C 4.686632 6.137309 2.786614 2.416452 2.488881 14 C 3.359291 4.913881 2.986577 1.375416 1.905609 15 C 3.722016 3.690445 2.416082 2.489809 2.934037 16 C 3.610188 2.338424 3.610617 2.803388 3.144934 17 C 4.718633 1.343088 3.998911 4.128312 4.360626 18 C 5.634630 2.403332 3.561582 5.046335 5.314183 19 C 5.835994 3.590957 2.340164 4.873541 5.120589 20 C 5.123132 4.060934 1.350458 3.804174 4.059292 21 C 2.868388 4.870645 3.230872 2.398969 3.203998 22 C 1.742294 5.011692 4.644793 2.913013 3.868946 23 C 1.714274 6.001467 7.035597 4.523170 5.440921 24 C 2.542552 6.113038 6.605223 4.952457 5.915559 25 C 3.989084 7.098303 7.638283 6.409275 7.373842 26 C 4.705119 8.064009 8.986045 7.374994 8.331391 27 C 6.080358 9.112146 10.017955 8.709444 9.670722 28 C 6.766173 9.307386 9.884466 9.180406 10.144519 29 C 6.299507 8.495504 8.683347 8.434125 9.384235 30 C 4.982971 7.361981 7.477404 7.048902 7.998227 31 C 8.197000 10.550349 11.135446 10.608517 11.572080 32 H 7.362775 6.720654 5.450785 4.593381 3.650786 33 H 7.418105 7.265857 2.765461 4.940110 4.603235 34 H 3.020861 2.591360 4.491314 2.425980 2.778322 35 H 6.274929 2.662882 4.490537 6.025567 6.337817 36 H 3.733388 5.616201 3.004860 3.326092 4.055622 37 H 2.445907 6.601684 8.074300 5.293798 6.157398 38 H 4.432404 8.172543 9.342236 7.230554 8.160373 39 H 6.777058 9.925835 11.039225 9.501155 10.452920 40 H 7.123179 8.900159 8.808601 9.049961 9.979014 41 H 4.920202 6.863750 6.539473 6.602159 7.519552 42 H 5.271088 6.507947 2.255733 3.352236 3.524674 43 H 4.699066 6.964014 3.829170 2.596428 2.699485 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175147 6.619201 6.149927 0.000000 10 N 15.668697 14.236181 13.682720 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402975 12 C 1.323061 2.200114 1.340256 7.189610 14.597788 13 C 3.609666 2.432576 1.452942 4.916529 12.379626 14 C 4.478744 2.870024 2.437647 3.778855 11.382428 15 C 4.913452 3.728940 3.282255 3.579527 10.929440 16 C 5.530371 4.205561 4.195342 3.980780 11.040889 17 C 6.108866 5.151349 5.125999 4.764311 11.229082 18 C 6.373875 5.821753 5.496603 5.025701 11.067553 19 C 5.639616 5.341304 4.740248 4.988497 11.295426 20 C 4.749664 4.256182 3.530704 4.471240 11.374448 21 C 5.772044 4.328659 3.757657 2.408993 9.955200 22 C 7.079474 5.392763 5.045892 1.301639 8.877445 23 C 9.190764 7.256625 7.183430 2.307229 7.767358 24 C 9.294698 7.566480 7.257185 1.377042 6.865471 25 C 10.620211 8.979682 8.586985 2.459618 5.389694 26 C 11.800622 10.040461 9.745578 3.737150 4.831700 27 C 13.033125 11.342322 10.983103 4.876844 3.509231 28 C 13.203846 11.689784 11.194422 5.074749 2.595180 29 C 12.168899 10.801826 10.209787 4.229916 3.509901 30 C 10.843294 9.428395 8.869430 2.846416 4.832565 31 C 14.561413 13.095682 12.565206 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556619 16.150028 33 H 2.150959 3.228113 2.128696 7.337067 14.521068 34 H 5.849680 4.197012 4.458628 4.079571 11.144160 35 H 7.404771 6.902261 6.580429 5.470591 10.793981 36 H 6.019960 4.874824 4.031711 2.575213 9.733831 37 H 10.052288 8.035296 8.076488 3.350152 7.730069 38 H 11.846860 9.955576 9.788749 4.091098 5.632997 39 H 13.944169 12.180118 11.881837 5.839023 3.491787 40 H 12.482376 11.275148 10.588596 4.862779 3.493093 41 H 10.065199 8.802947 8.150304 2.480572 5.648541 42 H 3.934048 3.307953 2.069108 4.966084 12.169220 43 H 4.155827 2.792448 2.085175 5.146343 12.506326 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612948 1.517824 0.000000 15 C 4.648303 4.115883 2.694935 1.576178 0.000000 16 C 5.027085 5.030191 3.891594 2.589792 1.477063 17 C 5.737475 5.718910 4.986136 3.826821 2.449091 18 C 6.304449 5.854493 5.307239 4.375572 2.812552 19 C 5.799487 4.950678 4.520048 3.903510 2.440594 20 C 4.869296 3.899455 3.187469 2.689088 1.467800 21 C 5.471857 4.787248 2.599106 1.467586 1.586036 22 C 6.607363 6.172974 3.887437 2.619800 2.679881 23 C 8.505728 8.405348 6.089169 4.793030 4.887760 24 C 8.792851 8.376998 6.049971 4.835028 4.714240 25 C 10.190598 9.648030 7.335087 6.190037 5.939844 26 C 11.280835 10.866056 8.499033 7.333467 7.180811 27 C 12.570752 12.058856 9.709662 8.584824 8.346717 28 C 12.874728 12.167457 9.904969 8.852592 8.465645 29 C 11.940605 11.100752 8.933460 7.939705 7.450637 30 C 10.577306 9.797481 7.604989 6.570286 6.121325 31 C 14.269986 13.503945 11.266848 10.247658 9.819871 32 H 1.080236 3.137226 4.463162 4.871249 5.415296 33 H 3.151148 1.079554 2.875935 4.062157 4.426027 34 H 5.111414 5.455372 4.160073 2.758439 2.217991 35 H 7.357928 6.902345 6.352154 5.383923 3.811581 36 H 5.944013 4.883078 2.756832 2.175855 2.211829 37 H 9.280392 9.329736 7.031201 5.733944 5.865830 38 H 11.216996 10.979255 8.583634 7.387441 7.379614 39 H 13.424737 12.994868 10.614515 9.476347 9.296444 40 H 12.362272 11.380580 9.328251 8.420030 7.829772 41 H 9.898652 8.991822 6.910764 5.949475 5.391900 42 H 4.146411 2.666620 1.086123 2.177527 2.913914 43 H 3.904323 3.175798 1.092841 2.119793 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781828 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338353 0.000000 21 C 2.639225 3.739879 4.070972 3.655339 2.644569 22 C 3.098708 4.144583 4.660773 4.595731 3.858134 23 C 4.749012 5.604989 6.334503 6.635176 6.124402 24 C 4.811393 5.542662 5.966607 6.145825 5.721623 25 C 6.043951 6.588919 6.820163 7.023068 6.761751 26 C 7.161136 7.706983 8.047624 8.346259 8.090303 27 C 8.347428 8.780927 8.986869 9.287720 9.134580 28 C 8.575583 8.889829 8.868609 9.090870 9.046417 29 C 7.677601 7.950224 7.780214 7.900427 7.887814 30 C 6.370728 6.748968 6.679489 6.776592 6.657951 31 C 9.930842 10.168219 10.061429 10.287592 10.318177 32 H 5.552589 6.185626 6.878982 6.532078 5.709921 33 H 5.514323 6.117245 6.007276 4.923614 3.922192 34 H 1.082048 2.112145 3.396917 3.863785 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326698 36 H 3.478095 4.393595 4.389313 3.711924 2.709436 37 H 5.579438 6.380682 7.197268 7.603385 7.135742 38 H 7.264143 7.900875 8.421300 8.772887 8.435984 39 H 9.232935 9.676679 9.953518 10.304661 10.143021 40 H 8.135321 8.303486 7.946587 7.991593 8.076150 41 H 5.778267 6.116191 5.891891 5.864590 5.767094 42 H 4.308443 5.250510 5.277285 4.279114 2.972926 43 H 4.677028 5.874029 6.294268 5.557451 4.223573 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093734 4.721152 3.028611 2.508382 1.400587 27 C 7.279502 5.973869 4.409862 3.779600 2.421906 28 C 7.451410 6.309434 5.209332 4.270314 2.794514 29 C 6.492418 5.521796 4.950469 3.765377 2.422025 30 C 5.132774 4.136955 3.768389 2.486257 1.400036 31 C 8.829588 7.727411 6.620469 5.705550 4.229765 32 H 6.297054 7.320486 9.048921 9.455295 10.881068 33 H 5.004237 6.457192 8.793359 8.604243 9.780488 34 H 2.955119 3.066147 4.302758 4.668333 5.993422 35 H 4.916758 5.316837 6.744177 6.290524 6.954561 36 H 1.085129 2.129934 4.480062 3.913371 4.952060 37 H 4.931858 3.482863 1.080094 2.211295 2.943434 38 H 6.288312 4.840445 2.737645 2.738091 2.162679 39 H 8.220292 6.865254 5.071066 4.653252 3.404501 40 H 6.953429 6.157562 5.889793 4.632796 3.404733 41 H 4.484239 3.744115 4.035086 2.678957 2.147580 42 H 2.758802 4.154202 6.486342 6.218795 7.371946 43 H 3.081957 4.118639 6.094779 6.157268 7.448094 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914071 13.229636 13.601015 12.716241 11.343639 33 H 11.051743 12.176309 12.170684 11.035436 9.787388 34 H 6.966140 8.225439 8.627725 7.874531 6.548971 35 H 8.135631 8.953981 8.743189 7.664204 6.696383 36 H 6.254273 7.324229 7.326289 6.256837 4.969250 37 H 2.922791 4.252808 5.282602 5.303611 4.304186 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612763 9.734912 9.782084 8.715209 7.447401 43 H 8.515118 9.743151 10.027343 9.145547 7.828138 31 32 33 34 35 31 C 0.000000 32 H 15.008776 0.000000 33 H 13.459421 4.166778 0.000000 34 H 10.014473 5.505075 6.080298 0.000000 35 H 9.845689 7.895454 7.002125 4.191046 0.000000 36 H 8.644339 6.866968 4.866064 3.964624 5.170747 37 H 6.622287 9.745366 9.771670 5.007313 7.547362 38 H 4.583020 11.782022 11.258129 6.909662 8.579276 39 H 2.675573 14.046865 13.148580 9.030522 9.907968 40 H 2.676266 13.178793 11.221725 8.456089 7.752627 41 H 4.596075 10.709177 8.915601 6.111980 5.939238 42 H 11.090711 5.195540 2.573252 4.784617 6.269202 43 H 11.391916 4.810914 3.530575 4.754608 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591041 2.279954 0.000000 39 H 8.313205 4.706321 2.453946 0.000000 40 H 6.588395 6.321209 4.956457 4.302970 0.000000 41 H 4.192284 4.776094 4.296114 4.955309 2.475528 42 H 2.492068 7.491972 8.824293 10.689306 8.994981 43 H 3.226167 6.971179 8.516654 10.593761 9.603738 41 42 43 41 H 0.000000 42 H 6.655191 0.000000 43 H 7.230235 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257183 0.0643489 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7254752764 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6913316077 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000002 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3270. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2023 775. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3270. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3243 239. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001370 -0.000000278 -0.000000049 2 9 -0.000000240 -0.000001747 -0.000000003 3 9 -0.000001070 0.000001222 0.000000108 4 8 0.000001075 0.000000632 -0.000000112 5 1 0.000001276 0.000000704 -0.000000105 6 7 0.000000315 0.000001909 -0.000000022 7 7 0.000000863 0.000001530 -0.000000079 8 7 0.000000592 0.000001756 0.000000073 9 7 0.000000049 -0.000000102 -0.000000030 10 7 -0.000001130 -0.000001925 0.000000113 11 6 0.000000721 0.000001639 -0.000000083 12 6 -0.000000463 0.000002238 0.000000023 13 6 0.000000322 0.000001684 0.000000043 14 6 0.000000510 0.000001065 0.000000076 15 6 -0.000000379 0.000000091 -0.000000082 16 6 0.000000139 -0.000000503 0.000000017 17 6 -0.000000438 -0.000000938 -0.000000017 18 6 -0.000001383 -0.000001002 0.000000099 19 6 -0.000001474 0.000000010 0.000000095 20 6 -0.000001128 0.000000262 0.000000143 21 6 0.000000070 0.000000520 0.000000089 22 6 0.000000399 0.000000134 -0.000000093 23 6 0.000001090 -0.000000747 -0.000000147 24 6 0.000000562 -0.000000610 -0.000000027 25 6 0.000000131 -0.000000893 -0.000000014 26 6 0.000000547 -0.000001263 -0.000000038 27 6 0.000000258 -0.000001496 -0.000000037 28 6 -0.000000515 -0.000001394 0.000000055 29 6 -0.000000994 -0.000001051 0.000000105 30 6 -0.000000636 -0.000000744 0.000000059 31 6 -0.000000857 -0.000001750 -0.000000139 32 1 0.000001183 0.000001443 -0.000000050 33 1 -0.000000680 0.000002375 0.000000108 34 1 0.000000658 -0.000000627 -0.000000061 35 1 -0.000001621 -0.000001421 0.000000095 36 1 -0.000000440 0.000000947 0.000000016 37 1 0.000001661 -0.000001068 -0.000000154 38 1 0.000001187 -0.000001258 -0.000000114 39 1 0.000000618 -0.000001775 -0.000000108 40 1 -0.000001572 -0.000001028 0.000000096 41 1 -0.000000997 -0.000000516 0.000000082 42 1 -0.000000274 0.000001895 0.000000059 43 1 0.000000694 0.000002081 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002375 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 0.000000129 RMS 0.000000042 Search for a local minimum. Step number 130 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -1.46D-11 DEPred=-2.30D-11 R= 6.32D-01 Trust test= 6.32D-01 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-3.53250774D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61734 0.38266 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 3.29246 0.00000 -0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 -0.00000 0.00000 0.00000 2.55200 R5 1.84815 0.00000 -0.00000 0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 -0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 0.00000 0.00000 0.00000 2.97855 R22 2.77334 -0.00000 -0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 -0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 -0.00000 0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 -0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 0.00000 0.00000 -0.00000 0.00000 1.94944 A9 2.00039 -0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 -0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 -0.00000 0.00000 0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 0.00000 -0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 0.00000 -0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 -0.00000 -0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 -0.00000 0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09335 A31 2.09810 0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 -0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 0.00000 -0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 -0.00000 0.00000 2.12946 A47 1.92664 0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 -0.00000 0.00000 2.24898 A55 1.99704 0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 -0.00000 -0.00000 0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 -0.00000 0.00000 -0.00000 2.07312 A64 2.08860 0.00000 -0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 -0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 -0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 -0.00000 0.00000 3.12291 D5 -0.84934 -0.00000 0.00000 0.00001 0.00001 -0.84933 D6 1.68033 0.00000 0.00000 0.00001 0.00001 1.68033 D7 2.90251 0.00000 0.00000 0.00001 0.00001 2.90252 D8 -0.00796 -0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11802 0.00000 -0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01966 0.00000 0.00000 0.00001 0.00001 0.01967 D20 -0.84167 -0.00000 -0.00000 -0.00001 -0.00002 -0.84168 D21 -2.99532 -0.00000 -0.00000 -0.00001 -0.00002 -2.99534 D22 1.21492 -0.00000 -0.00000 -0.00001 -0.00002 1.21491 D23 2.27161 -0.00000 -0.00000 -0.00002 -0.00002 2.27159 D24 0.11796 -0.00000 -0.00000 -0.00002 -0.00002 0.11794 D25 -1.95498 -0.00000 -0.00000 -0.00002 -0.00002 -1.95501 D26 -0.00365 -0.00000 -0.00000 0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 0.00000 -0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13482 D30 1.17677 0.00000 0.00000 -0.00000 -0.00000 1.17677 D31 -1.31006 0.00000 0.00000 0.00000 0.00000 -1.31005 D32 -2.61582 -0.00000 0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 0.00000 0.00000 -0.00000 0.00000 -2.99542 D34 0.80093 0.00000 0.00000 0.00000 0.00000 0.80093 D35 -0.50483 -0.00000 0.00000 0.00000 0.00000 -0.50482 D36 -0.89807 -0.00000 0.00000 -0.00000 0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 0.00000 0.00000 2.89829 D38 1.59253 -0.00000 0.00000 0.00000 0.00000 1.59253 D39 -0.03306 0.00000 -0.00000 -0.00000 -0.00000 -0.03307 D40 -2.58384 -0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44362 0.00000 -0.00000 -0.00000 -0.00001 2.44362 D42 -0.10715 0.00000 -0.00000 -0.00000 -0.00001 -0.10716 D43 0.08074 -0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 -0.00000 0.00000 -2.39860 D46 0.19780 0.00000 0.00000 0.00000 0.00000 0.19780 D47 -2.87880 -0.00000 0.00000 0.00001 0.00001 -2.87879 D48 0.27920 -0.00000 0.00000 0.00000 0.00000 0.27920 D49 -0.25760 0.00000 0.00000 0.00001 0.00001 -0.25760 D50 2.90040 0.00000 0.00000 0.00001 0.00001 2.90040 D51 2.30481 -0.00000 0.00000 0.00001 0.00001 2.30481 D52 -0.82038 -0.00000 0.00000 0.00001 0.00001 -0.82037 D53 0.02713 -0.00000 -0.00000 -0.00001 -0.00001 0.02712 D54 3.06911 0.00000 -0.00000 -0.00001 -0.00001 3.06911 D55 -2.54456 -0.00000 -0.00000 -0.00001 -0.00001 -2.54458 D56 0.49742 -0.00000 -0.00000 -0.00001 -0.00001 0.49741 D57 1.18261 -0.00000 -0.00000 -0.00001 -0.00002 1.18259 D58 -2.05859 -0.00000 -0.00000 -0.00001 -0.00001 -2.05860 D59 -0.23421 -0.00000 -0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57215 -0.00000 -0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05682 -0.00000 -0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 -0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 -0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 -0.00000 -0.00000 -2.84725 D68 0.46482 -0.00000 -0.00000 -0.00001 -0.00001 0.46481 D69 0.48524 0.00000 -0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 0.00000 -0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 -0.00000 0.00000 0.00000 0.00000 2.70798 D73 2.79024 0.00000 0.00000 0.00001 0.00001 2.79025 D74 -0.24872 -0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05477 -0.00000 -0.00001 -0.00000 -0.00001 -0.05478 D76 3.07016 -0.00000 -0.00001 -0.00000 -0.00001 3.07015 D77 1.28104 -0.00000 -0.00001 0.00000 -0.00001 1.28103 D78 -1.87722 -0.00000 -0.00001 -0.00000 -0.00001 -1.87723 D79 -2.67221 -0.00000 -0.00001 -0.00000 -0.00001 -2.67222 D80 0.45272 -0.00000 -0.00001 -0.00000 -0.00001 0.45271 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 0.00000 -0.00000 -3.12191 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95254 -0.00000 -0.00001 0.00000 -0.00001 -2.95255 D86 0.18962 -0.00000 -0.00001 0.00000 -0.00001 0.18961 D87 0.19959 -0.00000 -0.00001 0.00000 -0.00001 0.19959 D88 -2.94143 -0.00000 -0.00001 0.00000 -0.00001 -2.94144 D89 -3.13207 -0.00000 -0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 -0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 0.00000 0.00000 -3.14019 D99 3.12471 0.00000 0.00000 -0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 -0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 -0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 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 0.000016 0.000004 NO Predicted change in Energy=-9.563397D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721801 5.243765 7.310622 2 9 0 -1.084170 8.017443 3.886580 3 9 0 3.937986 9.708417 4.055877 4 8 0 3.114098 5.633792 4.849461 5 1 0 3.284144 5.418550 3.910720 6 7 0 5.213025 7.482206 0.928339 7 7 0 4.354775 6.046525 2.436335 8 7 0 4.959646 7.083865 3.063288 9 7 0 2.065429 7.505617 8.473207 10 7 0 -0.534358 9.408720 15.377007 11 6 0 4.530790 6.334507 1.159231 12 6 0 5.460286 7.926987 2.149618 13 6 0 4.959978 7.156847 4.514395 14 6 0 3.561065 6.918541 5.052950 15 6 0 2.448743 8.030808 4.953222 16 6 0 1.090569 7.559633 4.614007 17 6 0 0.150190 8.435696 4.211090 18 6 0 0.392189 9.854508 4.357280 19 6 0 1.681695 10.263485 4.334107 20 6 0 2.691156 9.395238 4.469484 21 6 0 3.116201 7.540177 6.305736 22 6 0 2.334980 6.873594 7.367696 23 6 0 1.062592 5.467380 8.877203 24 6 0 1.343715 6.721203 9.345026 25 6 0 0.941887 7.282063 10.649763 26 6 0 0.408185 6.470602 11.658890 27 6 0 0.024738 7.012437 12.875020 28 6 0 0.177396 8.385442 13.100767 29 6 0 0.716110 9.205949 12.103688 30 6 0 1.093955 8.652881 10.890250 31 6 0 -0.216160 8.951371 14.359648 32 1 0 4.154096 5.693273 0.375759 33 1 0 5.983902 8.833307 2.413903 34 1 0 0.855414 6.507567 4.707211 35 1 0 -0.445378 10.491031 4.637737 36 1 0 3.761031 8.313035 6.711186 37 1 0 0.503651 4.675712 9.354120 38 1 0 0.298330 5.402910 11.505215 39 1 0 -0.386207 6.376953 13.651024 40 1 0 0.834983 10.268814 12.280745 41 1 0 1.511533 9.282075 10.113520 42 1 0 5.357481 8.124356 4.806938 43 1 0 5.603529 6.368715 4.913133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224061 0.000000 3 F 5.952979 5.301897 0.000000 4 O 2.854457 4.922843 4.232155 0.000000 5 H 3.745771 5.083011 4.341836 0.977998 0.000000 6 N 7.611359 6.977989 4.045149 4.816359 4.107778 7 N 5.597825 5.964046 4.025678 2.744595 1.927281 8 N 5.648846 6.170664 2.986184 2.949437 2.509725 9 N 2.566253 5.587404 5.279356 4.211291 5.163081 10 N 9.354339 11.587400 12.176193 11.763951 12.727064 11 C 6.849799 6.465175 4.486117 4.014450 3.156547 12 C 6.914615 6.771641 3.020713 4.248822 3.758899 13 C 4.686636 6.137305 2.786614 2.416452 2.488879 14 C 3.359292 4.913879 2.986576 1.375416 1.905610 15 C 3.722014 3.690444 2.416081 2.489810 2.934041 16 C 3.610184 2.338424 3.610619 2.803386 3.144936 17 C 4.718631 1.343088 3.998914 4.128309 4.360626 18 C 5.634629 2.403331 3.561582 5.046333 5.314184 19 C 5.835994 3.590959 2.340163 4.873543 5.120595 20 C 5.123128 4.060934 1.350459 3.804174 4.059298 21 C 2.868389 4.870649 3.230861 2.398968 3.203999 22 C 1.742294 5.011701 4.644782 2.913013 3.868947 23 C 1.714274 6.001477 7.035586 4.523171 5.440922 24 C 2.542552 6.113060 6.605209 4.952457 5.915561 25 C 3.989084 7.098333 7.638268 6.409275 7.373843 26 C 4.705119 8.064033 8.986031 7.374995 8.331392 27 C 6.080358 9.112177 10.017940 8.709444 9.670723 28 C 6.766173 9.307427 9.884450 9.180406 10.144521 29 C 6.299507 8.495552 8.683330 8.434125 9.384237 30 C 4.982971 7.362024 7.477388 7.048902 7.998229 31 C 8.197000 10.550394 11.135428 10.608517 11.572081 32 H 7.362774 6.720645 5.450812 4.593380 3.650785 33 H 7.418098 7.265814 2.765441 4.940103 4.603228 34 H 3.020856 2.591360 4.491317 2.425978 2.778325 35 H 6.274932 2.662879 4.490537 6.025567 6.337818 36 H 3.733390 5.616204 3.004841 3.326092 4.055622 37 H 2.445906 6.601692 8.074290 5.293799 6.157399 38 H 4.432404 8.172557 9.342223 7.230555 8.160373 39 H 6.777058 9.925861 11.039210 9.501155 10.452921 40 H 7.123179 8.900214 8.808583 9.049960 9.979017 41 H 4.920203 6.863799 6.539456 6.602159 7.519555 42 H 5.271092 6.507946 2.255727 3.352236 3.524672 43 H 4.699072 6.964010 3.829169 2.596427 2.699480 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175141 6.619205 6.149926 0.000000 10 N 15.668690 14.236185 13.682716 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402976 12 C 1.323061 2.200114 1.340256 7.189602 14.597777 13 C 3.609666 2.432575 1.452942 4.916527 12.379620 14 C 4.478739 2.870029 2.437647 3.778854 11.382426 15 C 4.913441 3.728949 3.282254 3.579531 10.929447 16 C 5.530351 4.205567 4.195336 3.980791 11.040910 17 C 6.108837 5.151352 5.125990 4.764329 11.229118 18 C 6.373846 5.821757 5.496594 5.025721 11.067592 19 C 5.639597 5.341315 4.740246 4.988510 11.295448 20 C 4.749655 4.256196 3.530705 4.471241 11.374453 21 C 5.772038 4.328663 3.757657 2.408992 9.955199 22 C 7.079468 5.392767 5.045891 1.301639 8.877444 23 C 9.190759 7.256628 7.183430 2.307229 7.767359 24 C 9.294692 7.566484 7.257184 1.377042 6.865471 25 C 10.620205 8.979686 8.586984 2.459618 5.389694 26 C 11.800616 10.040465 9.745577 3.737151 4.831699 27 C 13.033119 11.342326 10.983102 4.876845 3.509230 28 C 13.203840 11.689787 11.194419 5.074749 2.595180 29 C 12.168892 10.801831 10.209783 4.229915 3.509901 30 C 10.843287 9.428400 8.869426 2.846415 4.832565 31 C 14.561406 13.095685 12.565203 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556622 16.150034 33 H 2.150959 3.228113 2.128696 7.337053 14.521049 34 H 5.849663 4.197018 4.458624 4.079579 11.144178 35 H 7.404740 6.902265 6.580421 5.470619 10.794038 36 H 6.019956 4.874828 4.031711 2.575210 9.733825 37 H 10.052283 8.035299 8.076489 3.350152 7.730070 38 H 11.846856 9.955580 9.788750 4.091099 5.632997 39 H 13.944163 12.180121 11.881837 5.839024 3.491787 40 H 12.482369 11.275153 10.588591 4.862778 3.493093 41 H 10.065193 8.802952 8.150300 2.480571 5.648540 42 H 3.934050 3.307954 2.069108 4.966082 12.169212 43 H 4.155831 2.792440 2.085174 5.146341 12.506316 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536847 0.000000 14 C 4.054937 3.612941 1.517824 0.000000 15 C 4.648304 4.115867 2.694936 1.576180 0.000000 16 C 5.027080 5.030168 3.891592 2.589792 1.477061 17 C 5.737465 5.718878 4.986133 3.826821 2.449090 18 C 6.304439 5.854461 5.307237 4.375573 2.812551 19 C 5.799487 4.950653 4.520049 3.903513 2.440596 20 C 4.869302 3.899438 3.187470 2.689089 1.467799 21 C 5.471857 4.787240 2.599107 1.467585 1.586037 22 C 6.607362 6.172966 3.887438 2.619800 2.679883 23 C 8.505727 8.405342 6.089171 4.793030 4.887760 24 C 8.792851 8.376990 6.049970 4.835028 4.714244 25 C 10.190598 9.648021 7.335085 6.190037 5.939849 26 C 11.280835 10.866049 8.499033 7.333467 7.180815 27 C 12.570752 12.058849 9.709660 8.584824 8.346722 28 C 12.874729 12.167447 9.904964 8.852591 8.465652 29 C 11.940607 11.100740 8.933453 7.939704 7.450646 30 C 10.577307 9.797470 7.604984 6.570284 6.121334 31 C 14.269987 13.503934 11.266842 10.247656 9.819878 32 H 1.080236 3.137226 4.463161 4.871251 5.415300 33 H 3.151148 1.079553 2.875936 4.062147 4.426002 34 H 5.111409 5.455353 4.160071 2.758438 2.217991 35 H 7.357916 6.902312 6.352154 5.383926 3.811582 36 H 5.944014 4.883072 2.756833 2.175855 2.211829 37 H 9.280391 9.329730 7.031203 5.733945 5.865829 38 H 11.216995 10.979250 8.583637 7.387442 7.379616 39 H 13.424737 12.994861 10.614515 9.476347 9.296447 40 H 12.362275 11.380567 9.328243 8.420028 7.829781 41 H 9.898654 8.991809 6.910757 5.949473 5.391911 42 H 4.146413 2.666621 1.086123 2.177527 2.913916 43 H 3.904320 3.175806 1.092841 2.119792 3.566068 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781832 2.387771 1.353006 0.000000 20 C 2.439716 2.728369 2.347077 1.338354 0.000000 21 C 2.639227 3.739883 4.070978 3.655344 2.644568 22 C 3.098712 4.144591 4.660782 4.595738 3.858132 23 C 4.749016 5.604997 6.334512 6.635181 6.124400 24 C 4.811403 5.542680 5.966625 6.145836 5.721623 25 C 6.043965 6.588943 6.820189 7.023084 6.761752 26 C 7.161146 7.707002 8.047644 8.346271 8.090303 27 C 8.347441 8.780951 8.986895 9.287735 9.134581 28 C 8.575602 8.889861 8.868644 9.090890 9.046420 29 C 7.677623 7.950262 7.780256 7.900450 7.887819 30 C 6.370749 6.749004 6.679527 6.776614 6.657956 31 C 9.930862 10.168253 10.061467 10.287613 10.318181 32 H 5.552589 6.185621 6.878978 6.532084 5.709932 33 H 5.514292 6.117203 6.007231 4.923574 3.922162 34 H 1.082048 2.112146 3.396917 3.863789 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478095 4.393598 4.389318 3.711926 2.709432 37 H 5.579440 6.380688 7.197275 7.603389 7.135739 38 H 7.264148 7.900886 8.421313 8.772894 8.435983 39 H 9.232946 9.676699 9.953541 10.304673 10.143021 40 H 8.135346 8.303529 7.946635 7.991621 8.076157 41 H 5.778292 6.116232 5.891936 5.864617 5.767101 42 H 4.308442 5.250510 5.277286 4.279117 2.972929 43 H 4.677026 5.874027 6.294267 5.557454 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093734 4.721153 3.028611 2.508383 1.400587 27 C 7.279502 5.973869 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209333 4.270314 2.794514 29 C 6.492417 5.521796 4.950470 3.765377 2.422025 30 C 5.132773 4.136954 3.768390 2.486258 1.400036 31 C 8.829587 7.727410 6.620469 5.705550 4.229765 32 H 6.297056 7.320487 9.048921 9.455297 10.881071 33 H 5.004224 6.457180 8.793350 8.604231 9.780474 34 H 2.955119 3.066150 4.302760 4.668342 5.993434 35 H 4.916768 5.316852 6.744191 6.290551 6.954598 36 H 1.085129 2.129934 4.480062 3.913370 4.952057 37 H 4.931858 3.482863 1.080094 2.211295 2.943435 38 H 6.288314 4.840446 2.737645 2.738091 2.162679 39 H 8.220293 6.865255 5.071066 4.653252 3.404501 40 H 6.953427 6.157561 5.889794 4.632796 3.404733 41 H 4.484237 3.744114 4.035087 2.678957 2.147580 42 H 2.758804 4.154203 6.486343 6.218794 7.371943 43 H 3.081958 4.118640 6.094782 6.157267 7.448090 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914073 13.229638 13.601020 12.716247 11.343644 33 H 11.051732 12.176296 12.170668 11.035417 9.787369 34 H 6.966148 8.225450 8.627741 7.874550 6.548989 35 H 8.135663 8.954020 8.743239 7.664262 6.696437 36 H 6.254272 7.324227 7.326284 6.256830 4.969243 37 H 2.922791 4.252808 5.282603 5.303612 4.304187 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392273 2.144589 1.083313 42 H 8.612763 9.734910 9.782078 8.715201 7.447395 43 H 8.515117 9.743148 10.027336 9.145537 7.828129 31 32 33 34 35 31 C 0.000000 32 H 15.008781 0.000000 33 H 13.459404 4.166778 0.000000 34 H 10.014490 5.505075 6.080272 0.000000 35 H 9.845743 7.895447 7.002079 4.191046 0.000000 36 H 8.644334 6.866970 4.866053 3.964624 5.170757 37 H 6.622288 9.745365 9.771661 5.007315 7.547375 38 H 4.583020 11.782021 11.258122 6.909665 8.579297 39 H 2.675573 14.046866 13.148569 9.030531 9.908002 40 H 2.676266 13.178800 11.221703 8.456111 7.752695 41 H 4.596074 10.709184 8.915580 6.112002 5.939299 42 H 11.090704 5.195541 2.573253 4.784617 6.269206 43 H 11.391907 4.810909 3.530587 4.754606 7.325203 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591043 2.279952 0.000000 39 H 8.313204 4.706320 2.453946 0.000000 40 H 6.588386 6.321211 4.956457 4.302970 0.000000 41 H 4.192274 4.776096 4.296114 4.955309 2.475528 42 H 2.492070 7.491974 8.824296 10.689305 8.994970 43 H 3.226170 6.971182 8.516658 10.593760 9.603724 41 42 43 41 H 0.000000 42 H 6.655182 0.000000 43 H 7.230223 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257177 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7251810336 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6910373704 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000007 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2339 1465. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3228 3102. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001377 -0.000000298 -0.000000129 2 9 -0.000000180 -0.000001719 0.000000004 3 9 -0.000001307 0.000001061 0.000000054 4 8 0.000001147 0.000000598 -0.000000057 5 1 0.000001285 0.000000838 -0.000000064 6 7 0.000000060 0.000002039 0.000000087 7 7 0.000000787 0.000001460 -0.000000035 8 7 0.000000160 0.000001786 -0.000000059 9 7 -0.000000026 -0.000000149 0.000000062 10 7 -0.000001135 -0.000001983 -0.000000079 11 6 0.000000846 0.000001662 0.000000009 12 6 0.000000172 0.000002024 0.000000032 13 6 0.000000213 0.000001713 0.000000056 14 6 0.000000431 0.000000898 -0.000000136 15 6 -0.000000072 0.000000225 0.000000228 16 6 -0.000000069 -0.000000533 -0.000000101 17 6 -0.000000532 -0.000001120 -0.000000012 18 6 -0.000001134 -0.000000681 0.000000092 19 6 -0.000001587 -0.000000532 0.000000171 20 6 -0.000000908 0.000000787 -0.000000046 21 6 -0.000000043 0.000000610 -0.000000029 22 6 0.000000416 0.000000064 -0.000000027 23 6 0.000001245 -0.000000655 -0.000000039 24 6 0.000000425 -0.000000576 -0.000000056 25 6 0.000000154 -0.000000866 -0.000000039 26 6 0.000000652 -0.000001180 -0.000000134 27 6 0.000000273 -0.000001692 -0.000000111 28 6 -0.000000505 -0.000001489 -0.000000106 29 6 -0.000000932 -0.000000984 -0.000000119 30 6 -0.000000662 -0.000000880 -0.000000012 31 6 -0.000000973 -0.000001508 0.000000481 32 1 0.000001122 0.000001454 -0.000000067 33 1 -0.000000618 0.000002395 0.000000089 34 1 0.000000633 -0.000000724 -0.000000073 35 1 -0.000001657 -0.000001403 0.000000170 36 1 -0.000000385 0.000000932 0.000000063 37 1 0.000001666 -0.000001069 -0.000000151 38 1 0.000001233 -0.000001284 -0.000000104 39 1 0.000000626 -0.000001773 -0.000000034 40 1 -0.000001638 -0.000000963 0.000000125 41 1 -0.000001034 -0.000000522 0.000000081 42 1 -0.000000275 0.000001968 0.000000056 43 1 0.000000747 0.000002066 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002395 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 0.000000363 RMS 0.000000085 Search for a local minimum. Step number 131 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= 2.68D-11 DEPred=-9.56D-12 R=-2.81D+00 Trust test=-2.81D+00 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.55669492D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32477 0.67523 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 -0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 0.00000 -0.00000 2.50022 R9 2.55987 0.00000 -0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 -0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 -0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 0.00000 0.00000 -0.00000 0.00000 2.06517 R21 2.97855 0.00000 -0.00000 -0.00000 -0.00000 2.97854 R22 2.77333 0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 -0.00000 0.00000 2.79168 R33 2.05060 0.00000 0.00000 -0.00000 0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 -0.00000 0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 0.00000 -0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 -0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 -0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 -0.00000 -0.00000 2.27728 A8 1.94944 -0.00000 -0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 -0.00000 0.00000 1.87555 A20 1.90564 0.00000 0.00000 -0.00000 0.00000 1.90564 A21 1.97542 -0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 0.00000 -0.00000 0.00000 2.00475 A23 2.00804 -0.00000 0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 -0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 -0.00000 0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 0.00000 0.00000 -0.00000 0.00000 2.09336 A31 2.09809 -0.00000 0.00000 -0.00000 0.00000 2.09809 A32 2.08312 0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 0.00000 -0.00000 0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00000 2.11886 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 -0.00000 -0.00000 0.00000 -0.00000 2.12946 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 -0.00000 0.00000 1.94660 A49 1.99233 -0.00000 0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 -0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 0.00000 -0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 -0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 -0.00000 0.00000 2.08788 A60 2.07705 0.00000 0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 0.00000 2.08860 A65 2.09908 0.00000 0.00000 -0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 0.00000 0.00000 -0.00000 0.00000 2.09371 A70 2.08846 -0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 -0.00000 0.00000 2.09940 A73 2.10770 0.00000 -0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 -0.00000 0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 0.00000 -0.00000 0.00000 2.09559 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 0.00000 0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 0.00000 0.00000 3.13245 D3 -0.00769 0.00000 0.00000 -0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 -0.00000 0.00000 -0.00000 3.12291 D5 -0.84933 -0.00000 -0.00001 -0.00001 -0.00001 -0.84934 D6 1.68033 0.00000 -0.00000 -0.00000 -0.00001 1.68032 D7 2.90252 -0.00000 -0.00000 -0.00000 -0.00001 2.90251 D8 -0.00796 0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 0.00000 0.00000 3.11802 D14 0.00550 0.00000 0.00000 -0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 -0.00000 0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 -0.00000 -0.00000 -0.00001 0.01966 D20 -0.84168 0.00000 0.00001 0.00001 0.00002 -0.84166 D21 -2.99534 0.00000 0.00001 0.00001 0.00002 -2.99532 D22 1.21491 0.00000 0.00001 0.00001 0.00002 1.21493 D23 2.27159 0.00000 0.00002 0.00001 0.00003 2.27162 D24 0.11794 0.00000 0.00002 0.00001 0.00003 0.11796 D25 -1.95501 0.00000 0.00002 0.00001 0.00003 -1.95498 D26 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17677 0.00000 0.00000 0.00000 0.00000 1.17678 D31 -1.31005 0.00000 -0.00000 0.00000 -0.00000 -1.31006 D32 -2.61581 -0.00000 -0.00000 0.00000 -0.00000 -2.61581 D33 -2.99542 0.00000 -0.00000 0.00000 0.00000 -2.99542 D34 0.80093 0.00000 -0.00000 0.00000 -0.00000 0.80093 D35 -0.50482 0.00000 -0.00000 0.00000 -0.00000 -0.50483 D36 -0.89807 0.00000 -0.00000 0.00000 0.00000 -0.89807 D37 2.89829 0.00000 -0.00000 0.00000 -0.00000 2.89829 D38 1.59253 0.00000 -0.00000 0.00000 -0.00000 1.59253 D39 -0.03307 0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 0.00000 0.00000 -0.00000 0.00000 -2.58384 D41 2.44362 -0.00000 0.00000 0.00000 0.00000 2.44362 D42 -0.10716 0.00000 0.00000 0.00000 0.00000 -0.10715 D43 0.08074 0.00000 -0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 0.00000 -0.00000 0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 0.00000 0.00000 -2.39860 D46 0.19780 0.00000 -0.00000 0.00000 0.00000 0.19780 D47 -2.87879 -0.00000 -0.00000 -0.00001 -0.00001 -2.87880 D48 0.27920 -0.00000 -0.00000 -0.00000 -0.00001 0.27920 D49 -0.25760 -0.00000 -0.00000 -0.00000 -0.00001 -0.25760 D50 2.90040 -0.00000 -0.00000 -0.00000 -0.00001 2.90039 D51 2.30481 -0.00000 -0.00001 -0.00001 -0.00001 2.30480 D52 -0.82037 -0.00000 -0.00000 -0.00001 -0.00001 -0.82038 D53 0.02712 0.00000 0.00001 0.00001 0.00002 0.02713 D54 3.06911 0.00000 0.00000 0.00001 0.00001 3.06912 D55 -2.54458 0.00000 0.00001 0.00001 0.00001 -2.54456 D56 0.49741 0.00000 0.00000 0.00000 0.00001 0.49742 D57 1.18259 0.00000 0.00001 0.00001 0.00002 1.18261 D58 -2.05860 0.00000 0.00001 0.00001 0.00001 -2.05859 D59 -0.23421 0.00000 0.00000 0.00000 0.00001 -0.23421 D60 -2.57215 0.00000 0.00000 0.00000 0.00000 -2.57214 D61 2.28111 0.00000 0.00000 -0.00000 0.00000 2.28111 D62 -0.05683 0.00000 0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12940 D64 -0.20668 0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00000 0.00000 2.91833 D67 -2.84725 0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46481 0.00000 0.00000 0.00000 0.00001 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 0.00000 0.00001 -2.48588 D71 -0.25182 -0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 -0.00000 -0.00000 2.70798 D73 2.79025 -0.00000 -0.00001 -0.00000 -0.00001 2.79024 D74 -0.24871 -0.00000 -0.00000 -0.00000 -0.00000 -0.24872 D75 -0.05478 0.00000 0.00001 -0.00000 0.00000 -0.05478 D76 3.07015 0.00000 0.00001 -0.00000 0.00000 3.07015 D77 1.28103 0.00000 0.00001 -0.00000 0.00000 1.28103 D78 -1.87723 0.00000 0.00001 -0.00000 0.00000 -1.87723 D79 -2.67222 0.00000 0.00001 -0.00000 0.00000 -2.67221 D80 0.45271 0.00000 0.00001 -0.00000 0.00000 0.45271 D81 0.00751 -0.00000 -0.00000 0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D83 -3.12191 0.00000 0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 -0.00000 0.00000 -0.00000 -0.00000 0.00956 D85 -2.95255 0.00000 0.00000 -0.00001 -0.00000 -2.95255 D86 0.18961 0.00000 0.00000 -0.00001 -0.00000 0.18961 D87 0.19959 0.00000 0.00000 -0.00001 -0.00000 0.19958 D88 -2.94144 0.00000 0.00000 -0.00001 -0.00000 -2.94144 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 -0.00000 0.00000 0.02179 D91 0.00896 0.00000 0.00000 -0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 -0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 -0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 0.00000 0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 -0.00000 0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 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 0.000013 0.000004 NO Predicted change in Energy=-3.387137D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721812 5.243762 7.310624 2 9 0 -1.084179 8.017444 3.886609 3 9 0 3.937976 9.708411 4.055848 4 8 0 3.114100 5.633790 4.849459 5 1 0 3.284137 5.418553 3.910716 6 7 0 5.213043 7.482202 0.928337 7 7 0 4.354756 6.046539 2.436328 8 7 0 4.959646 7.083867 3.063283 9 7 0 2.065433 7.505616 8.473206 10 7 0 -0.534375 9.408726 15.376997 11 6 0 4.530784 6.334517 1.159225 12 6 0 5.460309 7.926977 2.149617 13 6 0 4.959978 7.156848 4.514391 14 6 0 3.561065 6.918541 5.052947 15 6 0 2.448744 8.030805 4.953222 16 6 0 1.090566 7.559630 4.614013 17 6 0 0.150183 8.435695 4.211110 18 6 0 0.392184 9.854507 4.357306 19 6 0 1.681690 10.263480 4.334119 20 6 0 2.691154 9.395235 4.469480 21 6 0 3.116205 7.540176 6.305735 22 6 0 2.334986 6.873593 7.367696 23 6 0 1.062602 5.467377 8.877205 24 6 0 1.343721 6.721202 9.345026 25 6 0 0.941889 7.282064 10.649761 26 6 0 0.408184 6.470603 11.658887 27 6 0 0.024732 7.012439 12.875016 28 6 0 0.177388 8.385445 13.100761 29 6 0 0.716106 9.205951 12.103682 30 6 0 1.093956 8.652882 10.890247 31 6 0 -0.216173 8.951376 14.359640 32 1 0 4.154079 5.693291 0.375751 33 1 0 5.983943 8.833286 2.413903 34 1 0 0.855413 6.507564 4.707214 35 1 0 -0.445378 10.491028 4.637779 36 1 0 3.761035 8.313034 6.711183 37 1 0 0.503664 4.675708 9.354124 38 1 0 0.298330 5.402911 11.505214 39 1 0 -0.386215 6.376957 13.651019 40 1 0 0.834978 10.268817 12.280738 41 1 0 1.511536 9.282075 10.113517 42 1 0 5.357480 8.124357 4.806933 43 1 0 5.603530 6.368716 4.913129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224057 0.000000 3 F 5.952986 5.301892 0.000000 4 O 2.854457 4.922848 4.232154 0.000000 5 H 3.745770 5.083011 4.341825 0.977998 0.000000 6 N 7.611367 6.978027 4.045137 4.816367 4.107786 7 N 5.597822 5.964042 4.025650 2.744593 1.927280 8 N 5.648846 6.170677 2.986172 2.949439 2.509729 9 N 2.566253 5.587387 5.279372 4.211291 5.163079 10 N 9.354339 11.587362 12.176212 11.763952 12.727063 11 C 6.849802 6.465190 4.486090 4.014454 3.156552 12 C 6.914623 6.771680 3.020715 4.248830 3.758907 13 C 4.686634 6.137310 2.786615 2.416452 2.488882 14 C 3.359292 4.913881 2.986577 1.375416 1.905609 15 C 3.722013 3.690445 2.416082 2.489809 2.934035 16 C 3.610184 2.338424 3.610616 2.803388 3.144931 17 C 4.718627 1.343088 3.998911 4.128312 4.360625 18 C 5.634622 2.403332 3.561582 5.046335 5.314182 19 C 5.835988 3.590957 2.340164 4.873541 5.120588 20 C 5.123129 4.060934 1.350458 3.804173 4.059291 21 C 2.868389 4.870645 3.230873 2.398969 3.203998 22 C 1.742294 5.011692 4.644793 2.913013 3.868946 23 C 1.714274 6.001463 7.035597 4.523171 5.440921 24 C 2.542552 6.113040 6.605224 4.952457 5.915559 25 C 3.989084 7.098307 7.638284 6.409276 7.373842 26 C 4.705119 8.064005 8.986047 7.374995 8.331392 27 C 6.080357 9.112144 10.017956 8.709444 9.670722 28 C 6.766173 9.307393 9.884468 9.180406 10.144519 29 C 6.299507 8.495520 8.683349 8.434125 9.384235 30 C 4.982971 7.361997 7.477406 7.048902 7.998227 31 C 8.197000 10.550357 11.135447 10.608517 11.572080 32 H 7.362776 6.720651 5.450780 4.593382 3.650788 33 H 7.418108 7.265866 2.765467 4.940112 4.603238 34 H 3.020859 2.591360 4.491313 2.425980 2.778319 35 H 6.274920 2.662883 4.490537 6.025567 6.337816 36 H 3.733389 5.616199 3.004860 3.326092 4.055622 37 H 2.445907 6.601678 8.074300 5.293798 6.157398 38 H 4.432404 8.172530 9.342237 7.230555 8.160373 39 H 6.777058 9.925828 11.039226 9.501156 10.452920 40 H 7.123179 8.900183 8.808602 9.049960 9.979014 41 H 4.920202 6.863775 6.539474 6.602159 7.519552 42 H 5.271090 6.507949 2.255736 3.352236 3.524675 43 H 4.699069 6.964015 3.829172 2.596427 2.699486 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175148 6.619199 6.149927 0.000000 10 N 15.668698 14.236180 13.682718 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402975 12 C 1.323061 2.200114 1.340256 7.189611 14.597788 13 C 3.609666 2.432576 1.452942 4.916527 12.379623 14 C 4.478745 2.870022 2.437647 3.778854 11.382428 15 C 4.913453 3.728935 3.282254 3.579530 10.929444 16 C 5.530373 4.205555 4.195342 3.980785 11.040897 17 C 6.108870 5.151345 5.126000 4.764314 11.229089 18 C 6.373880 5.821749 5.496604 5.025702 11.067557 19 C 5.639620 5.341300 4.740249 4.988498 11.295428 20 C 4.749665 4.256177 3.530704 4.471242 11.374451 21 C 5.772045 4.328657 3.757657 2.408992 9.955200 22 C 7.079475 5.392762 5.045892 1.301639 8.877445 23 C 9.190767 7.256625 7.183431 2.307229 7.767359 24 C 9.294700 7.566480 7.257185 1.377042 6.865471 25 C 10.620213 8.979681 8.586985 2.459618 5.389694 26 C 11.800624 10.040462 9.745579 3.737151 4.831700 27 C 13.033127 11.342322 10.983104 4.876845 3.509231 28 C 13.203847 11.689782 11.194421 5.074749 2.595180 29 C 12.168899 10.801824 10.209784 4.229915 3.509902 30 C 10.843294 9.428393 8.869427 2.846414 4.832565 31 C 14.561414 13.095681 12.565205 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556619 16.150029 33 H 2.150959 3.228113 2.128696 7.337068 14.521067 34 H 5.849681 4.197007 4.458628 4.079577 11.144170 35 H 7.404777 6.902258 6.580431 5.470590 10.793984 36 H 6.019960 4.874822 4.031711 2.575211 9.733829 37 H 10.052291 8.035296 8.076489 3.350153 7.730070 38 H 11.846864 9.955578 9.788752 4.091100 5.632997 39 H 13.944171 12.180118 11.881839 5.839024 3.491787 40 H 12.482376 11.275145 10.588592 4.862777 3.493093 41 H 10.065199 8.802944 8.150299 2.480570 5.648541 42 H 3.934048 3.307953 2.069108 4.966082 12.169216 43 H 4.155827 2.792450 2.085175 5.146341 12.506322 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612949 1.517824 0.000000 15 C 4.648301 4.115885 2.694935 1.576178 0.000000 16 C 5.027083 5.030194 3.891595 2.589792 1.477063 17 C 5.737474 5.718915 4.986137 3.826822 2.449091 18 C 6.304448 5.854499 5.307240 4.375572 2.812551 19 C 5.799486 4.950683 4.520049 3.903509 2.440594 20 C 4.869293 3.899457 3.187469 2.689088 1.467800 21 C 5.471856 4.787250 2.599106 1.467586 1.586036 22 C 6.607363 6.172975 3.887437 2.619800 2.679882 23 C 8.505730 8.405350 6.089170 4.793031 4.887759 24 C 8.792852 8.376999 6.049970 4.835029 4.714242 25 C 10.190598 9.648031 7.335086 6.190037 5.939847 26 C 11.280836 10.866058 8.499035 7.333468 7.180812 27 C 12.570753 12.058858 9.709662 8.584825 8.346719 28 C 12.874729 12.167457 9.904966 8.852592 8.465649 29 C 11.940605 11.100750 8.933455 7.939704 7.450643 30 C 10.577306 9.797479 7.604984 6.570285 6.121331 31 C 14.269986 13.503945 11.266845 10.247658 9.819874 32 H 1.080236 3.137226 4.463162 4.871249 5.415291 33 H 3.151148 1.079554 2.875935 4.062159 4.426031 34 H 5.111411 5.455374 4.160073 2.758439 2.217991 35 H 7.357928 6.902351 6.352154 5.383922 3.811580 36 H 5.944012 4.883079 2.756832 2.175855 2.211829 37 H 9.280394 9.329738 7.031202 5.733945 5.865829 38 H 11.216998 10.979259 8.583639 7.387443 7.379613 39 H 13.424739 12.994871 10.614517 9.476348 9.296444 40 H 12.362272 11.380577 9.328244 8.420028 7.829779 41 H 9.898651 8.991819 6.910756 5.949473 5.391909 42 H 4.146411 2.666620 1.086123 2.177527 2.913915 43 H 3.904324 3.175797 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781828 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338353 0.000000 21 C 2.639226 3.739879 4.070970 3.655337 2.644569 22 C 3.098709 4.144583 4.660770 4.595729 3.858133 23 C 4.749011 5.604986 6.334498 6.635172 6.124401 24 C 4.811396 5.542663 5.966605 6.145824 5.721624 25 C 6.043956 6.588922 6.820164 7.023068 6.761753 26 C 7.161136 7.706980 8.047618 8.346255 8.090303 27 C 8.347429 8.780926 8.986865 9.287717 9.134580 28 C 8.575590 8.889835 8.868612 9.090872 9.046419 29 C 7.677612 7.950237 7.780224 7.900433 7.887819 30 C 6.370739 6.748981 6.679499 6.776598 6.657956 31 C 9.930849 10.168225 10.061433 10.287593 10.318179 32 H 5.552585 6.185623 6.878979 6.532075 5.709917 33 H 5.514329 6.117253 6.007286 4.923623 3.922199 34 H 1.082048 2.112146 3.396917 3.863785 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326698 36 H 3.478095 4.393593 4.389309 3.711920 2.709435 37 H 5.579436 6.380677 7.197262 7.603380 7.135740 38 H 7.264139 7.900865 8.421288 8.772879 8.435982 39 H 9.232934 9.676674 9.953510 10.304655 10.143020 40 H 8.135336 8.303504 7.946603 7.991603 8.076156 41 H 5.778284 6.116212 5.891909 5.864602 5.767101 42 H 4.308444 5.250512 5.277286 4.279116 2.972928 43 H 4.677028 5.874030 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889247 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093735 4.721153 3.028611 2.508383 1.400587 27 C 7.279503 5.973870 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209333 4.270314 2.794514 29 C 6.492417 5.521796 4.950470 3.765377 2.422025 30 C 5.132773 4.136954 3.768390 2.486258 1.400036 31 C 8.829588 7.727411 6.620469 5.705550 4.229765 32 H 6.297053 7.320486 9.048922 9.455295 10.881069 33 H 5.004239 6.457194 8.793362 8.604245 9.780489 34 H 2.955120 3.066151 4.302760 4.668339 5.993430 35 H 4.916755 5.316833 6.744169 6.290520 6.954559 36 H 1.085129 2.129934 4.480062 3.913371 4.952059 37 H 4.931858 3.482863 1.080094 2.211295 2.943435 38 H 6.288314 4.840446 2.737644 2.738091 2.162679 39 H 8.220293 6.865255 5.071066 4.653252 3.404501 40 H 6.953427 6.157561 5.889794 4.632796 3.404734 41 H 4.484237 3.744114 4.035087 2.678957 2.147580 42 H 2.758802 4.154202 6.486342 6.218794 7.371943 43 H 3.081957 4.118639 6.094780 6.157267 7.448091 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914072 13.229636 13.601016 12.716242 11.343640 33 H 11.051746 12.176311 12.170685 11.035434 9.787386 34 H 6.966143 8.225443 8.627734 7.874544 6.548984 35 H 8.135622 8.953974 8.743191 7.664215 6.696394 36 H 6.254274 7.324230 7.326287 6.256832 4.969244 37 H 2.922790 4.252807 5.282603 5.303612 4.304187 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612765 9.734912 9.782080 8.715202 7.447395 43 H 8.515120 9.743152 10.027339 9.145539 7.828130 31 32 33 34 35 31 C 0.000000 32 H 15.008777 0.000000 33 H 13.459421 4.166778 0.000000 34 H 10.014482 5.505071 6.080302 0.000000 35 H 9.845692 7.895452 7.002135 4.191046 0.000000 36 H 8.644337 6.866967 4.866065 3.964625 5.170742 37 H 6.622288 9.745367 9.771672 5.007314 7.547353 38 H 4.583020 11.782023 11.258134 6.909660 8.579260 39 H 2.675574 14.046865 13.148583 9.030523 9.907956 40 H 2.676266 13.178793 11.221721 8.456105 7.752646 41 H 4.596075 10.709178 8.915598 6.111998 5.939258 42 H 11.090707 5.195540 2.573252 4.784618 6.269203 43 H 11.391912 4.810915 3.530573 4.754608 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591045 2.279950 0.000000 39 H 8.313207 4.706319 2.453946 0.000000 40 H 6.588387 6.321211 4.956457 4.302970 0.000000 41 H 4.192274 4.776097 4.296114 4.955309 2.475528 42 H 2.492068 7.491973 8.824298 10.689308 8.994971 43 H 3.226168 6.971180 8.516661 10.593765 9.603726 41 42 43 41 H 0.000000 42 H 6.655181 0.000000 43 H 7.230223 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257182 0.0643489 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7254223520 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6912786833 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000015 -0.000012 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2667. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3327 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2667. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3010 2934. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001342 -0.000000291 -0.000000112 2 9 -0.000000227 -0.000001739 -0.000000022 3 9 -0.000001160 0.000001183 0.000000137 4 8 0.000001145 0.000000640 -0.000000100 5 1 0.000001282 0.000000763 -0.000000078 6 7 0.000000162 0.000002004 -0.000000014 7 7 0.000001003 0.000001484 -0.000000058 8 7 0.000000433 0.000001783 0.000000095 9 7 0.000000020 -0.000000117 -0.000000039 10 7 -0.000001136 -0.000001919 0.000000086 11 6 0.000000745 0.000001609 -0.000000048 12 6 -0.000000302 0.000002130 0.000000044 13 6 0.000000296 0.000001731 -0.000000058 14 6 0.000000390 0.000000870 0.000000024 15 6 -0.000000350 0.000000308 -0.000000119 16 6 0.000000079 -0.000000467 0.000000021 17 6 -0.000000405 -0.000001054 0.000000055 18 6 -0.000001384 -0.000001038 0.000000074 19 6 -0.000001418 0.000000066 0.000000070 20 6 -0.000001046 0.000000205 0.000000184 21 6 0.000000102 0.000000557 0.000000048 22 6 0.000000376 0.000000082 0.000000004 23 6 0.000001200 -0.000000740 -0.000000152 24 6 0.000000505 -0.000000560 -0.000000048 25 6 0.000000122 -0.000000865 -0.000000022 26 6 0.000000572 -0.000001235 -0.000000070 27 6 0.000000259 -0.000001464 -0.000000017 28 6 -0.000000514 -0.000001422 0.000000005 29 6 -0.000000996 -0.000001066 0.000000087 30 6 -0.000000645 -0.000000786 0.000000053 31 6 -0.000000859 -0.000001745 -0.000000027 32 1 0.000001177 0.000001437 -0.000000059 33 1 -0.000000673 0.000002407 0.000000111 34 1 0.000000655 -0.000000621 -0.000000061 35 1 -0.000001645 -0.000001392 0.000000082 36 1 -0.000000420 0.000000921 0.000000042 37 1 0.000001657 -0.000001065 -0.000000150 38 1 0.000001213 -0.000001275 -0.000000112 39 1 0.000000635 -0.000001768 -0.000000089 40 1 -0.000001599 -0.000001021 0.000000103 41 1 -0.000001010 -0.000000522 0.000000064 42 1 -0.000000291 0.000001920 0.000000063 43 1 0.000000711 0.000002071 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002407 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 0.000000133 RMS 0.000000030 Search for a local minimum. Step number 132 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= 5.46D-12 DEPred=-3.39D-11 R=-1.61D-01 Trust test=-1.61D-01 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.69642139D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82017 0.17983 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 0.00000 -0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 -0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 0.00000 -0.00000 0.00000 0.00000 2.06517 R21 2.97854 0.00000 0.00000 0.00000 0.00000 2.97855 R22 2.77334 -0.00000 -0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 -0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27728 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 -0.00000 0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 -0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 -0.00000 -0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 -0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 -0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 -0.00000 0.00000 -0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 -0.00000 0.00000 -0.00000 0.00000 2.11269 A26 2.02454 0.00000 -0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 -0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09809 0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 -0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 -0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 0.00000 0.00000 2.02696 A46 2.12946 0.00000 0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 0.00000 -0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 0.00000 0.00000 2.07819 A57 2.20792 0.00000 0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 -0.00000 0.00000 0.00000 0.00000 2.07705 A61 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 -0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 0.00000 0.00000 2.09908 A66 2.09549 0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 -0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 -0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 0.00000 -0.00000 -0.00000 3.12291 D5 -0.84934 0.00000 0.00000 0.00000 0.00001 -0.84933 D6 1.68032 -0.00000 0.00000 0.00000 0.00000 1.68033 D7 2.90251 0.00000 0.00000 0.00000 0.00000 2.90251 D8 -0.00796 -0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11802 0.00000 -0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 0.00000 -0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01966 0.00000 0.00000 0.00000 0.00000 0.01967 D20 -0.84166 -0.00000 -0.00000 -0.00001 -0.00001 -0.84167 D21 -2.99532 -0.00000 -0.00000 -0.00001 -0.00001 -2.99533 D22 1.21493 -0.00000 -0.00000 -0.00001 -0.00001 1.21492 D23 2.27162 -0.00000 -0.00000 -0.00001 -0.00001 2.27161 D24 0.11796 -0.00000 -0.00000 -0.00001 -0.00001 0.11795 D25 -1.95498 -0.00000 -0.00000 -0.00001 -0.00001 -1.95499 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 -0.00000 -0.00000 -0.00000 1.17677 D31 -1.31006 -0.00000 0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61581 0.00000 0.00000 -0.00000 -0.00000 -2.61581 D33 -2.99542 -0.00000 -0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 -0.00000 -0.00000 0.80093 D35 -0.50483 -0.00000 0.00000 -0.00000 0.00000 -0.50483 D36 -0.89807 -0.00000 -0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 -0.00000 0.00000 -0.00000 -0.00000 1.59253 D39 -0.03306 -0.00000 -0.00000 0.00000 -0.00000 -0.03306 D40 -2.58384 -0.00000 -0.00000 0.00000 -0.00000 -2.58384 D41 2.44362 0.00000 -0.00000 -0.00000 -0.00000 2.44362 D42 -0.10715 -0.00000 -0.00000 -0.00000 -0.00000 -0.10716 D43 0.08074 -0.00000 0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 -0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 -0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 -0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 0.00000 0.00000 0.00000 0.00000 -2.87880 D48 0.27920 0.00000 0.00000 0.00000 0.00000 0.27920 D49 -0.25760 0.00000 0.00000 0.00000 0.00000 -0.25760 D50 2.90039 0.00000 0.00000 0.00000 0.00000 2.90040 D51 2.30480 0.00000 0.00000 0.00000 0.00001 2.30481 D52 -0.82038 0.00000 0.00000 0.00000 0.00001 -0.82038 D53 0.02713 0.00000 -0.00000 -0.00001 -0.00001 0.02712 D54 3.06912 0.00000 -0.00000 -0.00000 -0.00001 3.06911 D55 -2.54456 -0.00000 -0.00000 -0.00000 -0.00001 -2.54457 D56 0.49742 -0.00000 -0.00000 -0.00000 -0.00001 0.49742 D57 1.18261 -0.00000 -0.00000 -0.00001 -0.00001 1.18260 D58 -2.05859 -0.00000 -0.00000 -0.00000 -0.00001 -2.05859 D59 -0.23421 -0.00000 -0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57214 -0.00000 -0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 0.00000 0.00000 0.00000 -0.05683 D63 3.12940 -0.00000 -0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 -0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 -0.00000 -0.00000 -2.84725 D68 0.46482 -0.00000 -0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00000 0.00000 2.70798 D73 2.79024 0.00000 0.00000 0.00000 0.00000 2.79024 D74 -0.24872 0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05478 -0.00000 -0.00000 0.00001 0.00000 -0.05477 D76 3.07015 -0.00000 -0.00000 0.00000 0.00000 3.07015 D77 1.28103 -0.00000 -0.00000 0.00001 0.00001 1.28104 D78 -1.87723 -0.00000 -0.00000 0.00000 0.00000 -1.87722 D79 -2.67221 -0.00000 -0.00000 0.00000 0.00000 -2.67221 D80 0.45271 -0.00000 -0.00000 0.00000 0.00000 0.45272 D81 0.00751 0.00000 0.00000 -0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95255 0.00000 0.00000 0.00001 0.00001 -2.95255 D86 0.18961 -0.00000 0.00000 0.00001 0.00001 0.18962 D87 0.19958 -0.00000 0.00000 0.00001 0.00001 0.19959 D88 -2.94144 -0.00000 0.00000 0.00001 0.00001 -2.94143 D89 -3.13207 -0.00000 -0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 0.00000 0.00000 0.02179 D91 0.00896 -0.00000 -0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 -0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 0.00000 -0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 -0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 0.00000 0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.262173D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721813 5.243761 7.310625 2 9 0 -1.084175 8.017451 3.886605 3 9 0 3.937985 9.708413 4.055863 4 8 0 3.114097 5.633790 4.849458 5 1 0 3.284137 5.418552 3.910715 6 7 0 5.213032 7.482202 0.928336 7 7 0 4.354761 6.046532 2.436329 8 7 0 4.959645 7.083864 3.063283 9 7 0 2.065432 7.505616 8.473205 10 7 0 -0.534375 9.408725 15.376997 11 6 0 4.530783 6.334512 1.159226 12 6 0 5.460297 7.926979 2.149615 13 6 0 4.959978 7.156845 4.514391 14 6 0 3.561065 6.918539 5.052948 15 6 0 2.448745 8.030807 4.953225 16 6 0 1.090568 7.559635 4.614015 17 6 0 0.150188 8.435701 4.211107 18 6 0 0.392190 9.854513 4.357301 19 6 0 1.681697 10.263485 4.334118 20 6 0 2.691158 9.395237 4.469485 21 6 0 3.116207 7.540174 6.305736 22 6 0 2.334986 6.873592 7.367697 23 6 0 1.062603 5.467376 8.877206 24 6 0 1.343720 6.721201 9.345026 25 6 0 0.941888 7.282063 10.649761 26 6 0 0.408191 6.470601 11.658890 27 6 0 0.024740 7.012437 12.875019 28 6 0 0.177387 8.385444 13.100761 29 6 0 0.716096 9.205952 12.103679 30 6 0 1.093946 8.652883 10.890244 31 6 0 -0.216174 8.951375 14.359640 32 1 0 4.154081 5.693283 0.375753 33 1 0 5.983925 8.833292 2.413901 34 1 0 0.855413 6.507569 4.707217 35 1 0 -0.445372 10.491035 4.637767 36 1 0 3.761039 8.313031 6.711185 37 1 0 0.503665 4.675707 9.354124 38 1 0 0.298345 5.402908 11.505219 39 1 0 -0.386201 6.376953 13.651025 40 1 0 0.834961 10.268819 12.280733 41 1 0 1.511520 9.282077 10.113511 42 1 0 5.357482 8.124353 4.806933 43 1 0 5.603529 6.368712 4.913127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224064 0.000000 3 F 5.952983 5.301894 0.000000 4 O 2.854457 4.922846 4.232154 0.000000 5 H 3.745771 5.083012 4.341830 0.977998 0.000000 6 N 7.611363 6.978012 4.045144 4.816363 4.107782 7 N 5.597823 5.964046 4.025663 2.744594 1.927280 8 N 5.648845 6.170672 2.986178 2.949437 2.509727 9 N 2.566253 5.587388 5.279363 4.211291 5.163080 10 N 9.354339 11.587365 12.176202 11.763952 12.727063 11 C 6.849801 6.465185 4.486103 4.014452 3.156549 12 C 6.914619 6.771664 3.020715 4.248826 3.758903 13 C 4.686633 6.137308 2.786614 2.416452 2.488881 14 C 3.359292 4.913880 2.986576 1.375416 1.905609 15 C 3.722016 3.690444 2.416082 2.489809 2.934039 16 C 3.610187 2.338424 3.610618 2.803387 3.144934 17 C 4.718633 1.343088 3.998913 4.128311 4.360626 18 C 5.634630 2.403332 3.561582 5.046334 5.314183 19 C 5.835995 3.590958 2.340164 4.873543 5.120592 20 C 5.123130 4.060934 1.350458 3.804174 4.059294 21 C 2.868388 4.870646 3.230867 2.398969 3.203998 22 C 1.742294 5.011694 4.644788 2.913013 3.868947 23 C 1.714274 6.001469 7.035592 4.523171 5.440921 24 C 2.542552 6.113044 6.605216 4.952457 5.915560 25 C 3.989084 7.098310 7.638276 6.409275 7.373842 26 C 4.705119 8.064014 8.986038 7.374995 8.331392 27 C 6.080358 9.112153 10.017948 8.709444 9.670723 28 C 6.766173 9.307396 9.884458 9.180406 10.144520 29 C 6.299507 8.495518 8.683338 8.434125 9.384236 30 C 4.982971 7.361993 7.477396 7.048902 7.998228 31 C 8.197000 10.550361 11.135437 10.608517 11.572081 32 H 7.362775 6.720651 5.450796 4.593381 3.650786 33 H 7.418103 7.265844 2.765456 4.940108 4.603233 34 H 3.020860 2.591360 4.491315 2.425980 2.778323 35 H 6.274931 2.662881 4.490537 6.025567 6.337817 36 H 3.733389 5.616201 3.004851 3.326092 4.055622 37 H 2.445907 6.601686 8.074296 5.293798 6.157398 38 H 4.432404 8.172544 9.342230 7.230555 8.160373 39 H 6.777058 9.925840 11.039218 9.501155 10.452921 40 H 7.123179 8.900175 8.808591 9.049961 9.979015 41 H 4.920202 6.863765 6.539464 6.602159 7.519553 42 H 5.271089 6.507947 2.255731 3.352236 3.524673 43 H 4.699067 6.964013 3.829170 2.596428 2.699484 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175145 6.619202 6.149927 0.000000 10 N 15.668695 14.236182 13.682718 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402975 12 C 1.323061 2.200113 1.340256 7.189607 14.597784 13 C 3.609666 2.432576 1.452942 4.916528 12.379624 14 C 4.478743 2.870025 2.437647 3.778854 11.382427 15 C 4.913449 3.728942 3.282255 3.579528 10.929442 16 C 5.530365 4.205562 4.195340 3.980782 11.040895 17 C 6.108857 5.151350 5.125996 4.764315 11.229092 18 C 6.373866 5.821754 5.496600 5.025706 11.067563 19 C 5.639611 5.341308 4.740248 4.988501 11.295431 20 C 4.749662 4.256187 3.530705 4.471239 11.374448 21 C 5.772042 4.328660 3.757657 2.408992 9.955200 22 C 7.079472 5.392764 5.045892 1.301639 8.877445 23 C 9.190763 7.256626 7.183430 2.307229 7.767359 24 C 9.294696 7.566481 7.257185 1.377042 6.865471 25 C 10.620209 8.979683 8.586985 2.459618 5.389694 26 C 11.800620 10.040462 9.745578 3.737150 4.831700 27 C 13.033123 11.342323 10.983103 4.876844 3.509231 28 C 13.203844 11.689785 11.194421 5.074749 2.595180 29 C 12.168896 10.801827 10.209785 4.229916 3.509901 30 C 10.843292 9.428396 8.869428 2.846415 4.832565 31 C 14.561411 13.095683 12.565205 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556620 16.150030 33 H 2.150959 3.228113 2.128696 7.337062 14.521061 34 H 5.849675 4.197014 4.458627 4.079572 11.144165 35 H 7.404761 6.902262 6.580427 5.470599 10.793998 36 H 6.019959 4.874825 4.031711 2.575212 9.733829 37 H 10.052287 8.035297 8.076488 3.350152 7.730070 38 H 11.846860 9.955578 9.788749 4.091099 5.632997 39 H 13.944167 12.180119 11.881838 5.839024 3.491787 40 H 12.482374 11.275149 10.588594 4.862778 3.493093 41 H 10.065197 8.802948 8.150302 2.480571 5.648541 42 H 3.934049 3.307953 2.069108 4.966083 12.169217 43 H 4.155829 2.792445 2.085175 5.146342 12.506323 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612945 1.517824 0.000000 15 C 4.648303 4.115878 2.694936 1.576179 0.000000 16 C 5.027084 5.030183 3.891594 2.589792 1.477062 17 C 5.737472 5.718899 4.986135 3.826821 2.449090 18 C 6.304445 5.854483 5.307238 4.375572 2.812551 19 C 5.799488 4.950670 4.520049 3.903512 2.440595 20 C 4.869299 3.899450 3.187470 2.689089 1.467800 21 C 5.471857 4.787246 2.599106 1.467586 1.586037 22 C 6.607363 6.172971 3.887437 2.619800 2.679882 23 C 8.505728 8.405346 6.089170 4.793030 4.887760 24 C 8.792851 8.376995 6.049971 4.835028 4.714241 25 C 10.190598 9.648027 7.335087 6.190037 5.939846 26 C 11.280835 10.866054 8.499033 7.333467 7.180812 27 C 12.570752 12.058854 9.709662 8.584824 8.346718 28 C 12.874728 12.167453 9.904967 8.852592 8.465647 29 C 11.940605 11.100748 8.933458 7.939705 7.450640 30 C 10.577306 9.797477 7.604987 6.570285 6.121328 31 C 14.269986 13.503941 11.266846 10.247657 9.819872 32 H 1.080236 3.137226 4.463162 4.871250 5.415297 33 H 3.151148 1.079554 2.875935 4.062154 4.426019 34 H 5.111413 5.455366 4.160072 2.758438 2.217991 35 H 7.357924 6.902334 6.352154 5.383924 3.811581 36 H 5.944013 4.883076 2.756832 2.175855 2.211829 37 H 9.280392 9.329734 7.031202 5.733944 5.865830 38 H 11.216996 10.979254 8.583636 7.387441 7.379615 39 H 13.424737 12.994866 10.614516 9.476347 9.296445 40 H 12.362272 11.380575 9.328248 8.420029 7.829774 41 H 9.898652 8.991817 6.910761 5.949474 5.391904 42 H 4.146412 2.666621 1.086123 2.177527 2.913915 43 H 3.904322 3.175801 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639226 3.739881 4.070974 3.655341 2.644568 22 C 3.098709 4.144585 4.660776 4.595733 3.858132 23 C 4.749013 5.604991 6.334506 6.635178 6.124401 24 C 4.811395 5.542667 5.966612 6.145828 5.721622 25 C 6.043954 6.588925 6.820170 7.023072 6.761750 26 C 7.161138 7.706988 8.047629 8.346261 8.090302 27 C 8.347431 8.780933 8.986876 9.287723 9.134578 28 C 8.575588 8.889837 8.868619 9.090875 9.046416 29 C 7.677607 7.950234 7.780226 7.900433 7.887814 30 C 6.370734 6.748979 6.679500 6.776598 6.657951 31 C 9.930847 10.168228 10.061439 10.287597 10.318176 32 H 5.552589 6.185625 6.878980 6.532081 5.709926 33 H 5.514313 6.117231 6.007261 4.923601 3.922183 34 H 1.082048 2.112146 3.396917 3.863787 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478094 4.393596 4.389314 3.711924 2.709434 37 H 5.579439 6.380684 7.197270 7.603387 7.135741 38 H 7.264144 7.900877 8.421302 8.772888 8.435983 39 H 9.232937 9.676683 9.953523 10.304663 10.143020 40 H 8.135329 8.303499 7.946601 7.991600 8.076150 41 H 5.778275 6.116204 5.891905 5.864598 5.767095 42 H 4.308443 5.250510 5.277285 4.279116 2.972928 43 H 4.677027 5.874028 6.294268 5.557453 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093734 4.721153 3.028611 2.508382 1.400587 27 C 7.279502 5.973869 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209333 4.270314 2.794514 29 C 6.492417 5.521796 4.950469 3.765377 2.422025 30 C 5.132774 4.136955 3.768389 2.486258 1.400036 31 C 8.829588 7.727411 6.620469 5.705550 4.229765 32 H 6.297054 7.320486 9.048921 9.455295 10.881069 33 H 5.004233 6.457188 8.793356 8.604239 9.780483 34 H 2.955119 3.066148 4.302759 4.668335 5.993425 35 H 4.916762 5.316842 6.744182 6.290532 6.954572 36 H 1.085129 2.129934 4.480062 3.913371 4.952059 37 H 4.931858 3.482862 1.080094 2.211295 2.943434 38 H 6.288313 4.840445 2.737645 2.738091 2.162679 39 H 8.220292 6.865255 5.071066 4.653252 3.404501 40 H 6.953428 6.157561 5.889794 4.632796 3.404734 41 H 4.484238 3.744115 4.035086 2.678957 2.147580 42 H 2.758802 4.154202 6.486342 6.218795 7.371945 43 H 3.081957 4.118639 6.094779 6.157268 7.448093 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914072 13.229636 13.601017 12.716243 11.343640 33 H 11.051740 12.176304 12.170679 11.035429 9.787381 34 H 6.966142 8.225441 8.627729 7.874536 6.548976 35 H 8.135640 8.953992 8.743204 7.664222 6.696400 36 H 6.254273 7.324229 7.326287 6.256834 4.969247 37 H 2.922791 4.252808 5.282603 5.303612 4.304186 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612764 9.734912 9.782082 8.715206 7.447399 43 H 8.515118 9.743151 10.027341 9.145543 7.828135 31 32 33 34 35 31 C 0.000000 32 H 15.008777 0.000000 33 H 13.459415 4.166778 0.000000 34 H 10.014477 5.505076 6.080290 0.000000 35 H 9.845705 7.895451 7.002110 4.191046 0.000000 36 H 8.644338 6.866969 4.866060 3.964624 5.170750 37 H 6.622288 9.745366 9.771667 5.007314 7.547367 38 H 4.583020 11.782022 11.258127 6.909662 8.579281 39 H 2.675573 14.046865 13.148576 9.030524 9.907977 40 H 2.676266 13.178795 11.221717 8.456095 7.752649 41 H 4.596075 10.709179 8.915594 6.111987 5.939258 42 H 11.090709 5.195540 2.573253 4.784617 6.269204 43 H 11.391914 4.810912 3.530579 4.754608 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591042 2.279953 0.000000 39 H 8.313205 4.706321 2.453946 0.000000 40 H 6.588391 6.321210 4.956457 4.302970 0.000000 41 H 4.192280 4.776095 4.296114 4.955309 2.475528 42 H 2.492068 7.491973 8.824294 10.689306 8.994977 43 H 3.226168 6.971179 8.516656 10.593762 9.603733 41 42 43 41 H 0.000000 42 H 6.655187 0.000000 43 H 7.230230 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257181 0.0643489 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7253883333 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6912446661 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000009 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1217 239. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1908 68. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001349 -0.000000251 -0.000000099 2 9 -0.000000190 -0.000001736 -0.000000010 3 9 -0.000001169 0.000001132 0.000000086 4 8 0.000001113 0.000000624 -0.000000053 5 1 0.000001293 0.000000789 -0.000000097 6 7 0.000000111 0.000002016 0.000000095 7 7 0.000000812 0.000001400 -0.000000062 8 7 0.000000293 0.000001793 -0.000000046 9 7 0.000000057 -0.000000142 0.000000026 10 7 -0.000001147 -0.000001930 0.000000081 11 6 0.000000851 0.000001664 -0.000000012 12 6 -0.000000023 0.000002132 -0.000000017 13 6 0.000000218 0.000001687 0.000000098 14 6 0.000000480 0.000000982 -0.000000049 15 6 -0.000000149 0.000000117 0.000000181 16 6 -0.000000006 -0.000000550 -0.000000061 17 6 -0.000000520 -0.000000993 -0.000000036 18 6 -0.000001158 -0.000000762 0.000000094 19 6 -0.000001619 -0.000000429 0.000000162 20 6 -0.000001041 0.000000677 -0.000000015 21 6 -0.000000025 0.000000574 -0.000000004 22 6 0.000000430 0.000000092 -0.000000081 23 6 0.000001174 -0.000000704 -0.000000074 24 6 0.000000455 -0.000000612 -0.000000049 25 6 0.000000154 -0.000000879 -0.000000036 26 6 0.000000565 -0.000001214 -0.000000060 27 6 0.000000257 -0.000001454 -0.000000063 28 6 -0.000000542 -0.000001399 0.000000079 29 6 -0.000000983 -0.000001108 0.000000111 30 6 -0.000000634 -0.000000789 0.000000044 31 6 -0.000000826 -0.000001743 -0.000000096 32 1 0.000001148 0.000001444 -0.000000058 33 1 -0.000000654 0.000002386 0.000000092 34 1 0.000000640 -0.000000704 -0.000000070 35 1 -0.000001636 -0.000001414 0.000000135 36 1 -0.000000409 0.000000941 0.000000042 37 1 0.000001650 -0.000001070 -0.000000151 38 1 0.000001179 -0.000001284 -0.000000133 39 1 0.000000601 -0.000001770 -0.000000101 40 1 -0.000001574 -0.000001011 0.000000107 41 1 -0.000000987 -0.000000521 0.000000078 42 1 -0.000000271 0.000001949 0.000000054 43 1 0.000000733 0.000002069 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002386 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 0.000000165 RMS 0.000000046 Search for a local minimum. Step number 133 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= 5.00D-12 DEPred=-4.26D-12 R=-1.17D+00 Trust test=-1.17D+00 RLast= 4.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-4.52683485D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38950847D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 -0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 0.00000 -0.00000 -0.00000 2.55199 R5 1.84815 0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 -0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 -0.00000 0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 0.00000 0.00000 -0.00001 -0.00001 2.97854 R22 2.77333 -0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 0.00000 -0.00000 -0.00000 2.99718 R26 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 -0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 0.00000 0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 -0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 -0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 0.00000 -0.00000 -0.00000 2.27728 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 0.00000 0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 0.00000 -0.00000 -0.00000 2.00803 A24 2.11434 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 0.00000 0.00000 0.00000 2.11270 A26 2.02454 -0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 0.00000 -0.00000 -0.00000 1.95271 A29 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 0.00000 0.00000 -0.00001 -0.00001 2.09335 A31 2.09809 0.00000 0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00000 2.11886 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 0.00000 -0.00000 -0.00000 2.10809 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 0.00000 0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 0.00001 0.00001 2.12946 A47 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00001 0.00001 3.13246 D3 -0.00769 -0.00000 0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00001 0.00001 3.12292 D5 -0.84933 -0.00000 0.00000 -0.00001 -0.00001 -0.84935 D6 1.68033 0.00000 0.00000 -0.00001 -0.00001 1.68031 D7 2.90251 -0.00000 0.00000 -0.00001 -0.00001 2.90250 D8 -0.00796 0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 0.00000 0.00000 0.00000 0.00000 3.11802 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 -0.00000 0.00000 -0.00000 -0.00000 0.01966 D20 -0.84167 0.00000 0.00000 0.00001 0.00001 -0.84166 D21 -2.99533 0.00000 0.00000 0.00001 0.00001 -2.99531 D22 1.21492 0.00000 0.00000 0.00001 0.00001 1.21493 D23 2.27161 0.00000 0.00000 0.00002 0.00002 2.27162 D24 0.11795 0.00000 0.00000 0.00002 0.00002 0.11797 D25 -1.95499 0.00000 0.00000 0.00002 0.00002 -1.95498 D26 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 0.00000 -0.00001 -0.00001 -3.13043 D28 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 -0.00000 -0.00000 -3.13483 D30 1.17677 0.00000 0.00000 0.00001 0.00001 1.17678 D31 -1.31006 0.00000 0.00000 0.00001 0.00001 -1.31005 D32 -2.61581 -0.00000 0.00000 0.00001 0.00001 -2.61581 D33 -2.99542 0.00000 0.00000 0.00001 0.00001 -2.99541 D34 0.80093 0.00000 0.00000 0.00001 0.00001 0.80094 D35 -0.50483 -0.00000 0.00000 0.00000 0.00000 -0.50482 D36 -0.89807 0.00000 0.00000 0.00001 0.00001 -0.89806 D37 2.89829 0.00000 0.00000 0.00001 0.00001 2.89830 D38 1.59253 -0.00000 0.00000 0.00001 0.00001 1.59253 D39 -0.03306 0.00000 0.00000 -0.00001 -0.00001 -0.03307 D40 -2.58384 0.00000 0.00000 -0.00001 -0.00001 -2.58385 D41 2.44362 0.00000 0.00000 -0.00001 -0.00001 2.44361 D42 -0.10716 0.00000 0.00000 -0.00001 -0.00001 -0.10716 D43 0.08074 -0.00000 0.00000 0.00001 0.00001 0.08075 D44 2.67714 -0.00000 0.00000 0.00000 0.00000 2.67715 D45 -2.39860 -0.00000 0.00000 0.00001 0.00001 -2.39859 D46 0.19780 0.00000 0.00000 0.00001 0.00001 0.19781 D47 -2.87880 -0.00000 0.00000 -0.00001 -0.00001 -2.87881 D48 0.27920 -0.00000 0.00000 -0.00001 -0.00001 0.27919 D49 -0.25760 -0.00000 0.00000 -0.00001 -0.00001 -0.25761 D50 2.90040 -0.00000 0.00000 -0.00001 -0.00001 2.90039 D51 2.30481 -0.00000 0.00000 -0.00002 -0.00002 2.30479 D52 -0.82038 -0.00000 0.00000 -0.00001 -0.00001 -0.82039 D53 0.02712 -0.00000 0.00000 0.00002 0.00002 0.02714 D54 3.06911 -0.00000 0.00000 0.00001 0.00001 3.06913 D55 -2.54457 0.00000 0.00000 0.00001 0.00001 -2.54456 D56 0.49742 0.00000 0.00000 0.00001 0.00001 0.49743 D57 1.18260 0.00000 0.00000 0.00001 0.00001 1.18262 D58 -2.05859 0.00000 0.00000 0.00001 0.00001 -2.05858 D59 -0.23421 -0.00000 0.00000 0.00001 0.00001 -0.23421 D60 -2.57215 -0.00000 0.00000 0.00000 0.00000 -2.57214 D61 2.28111 -0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12940 D64 -0.20668 -0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84725 0.00000 0.00000 0.00001 0.00001 -2.84724 D68 0.46482 0.00000 0.00000 0.00001 0.00001 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48525 D70 -2.48588 0.00000 0.00000 0.00001 0.00001 -2.48588 D71 -0.25182 -0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 0.00000 -0.00000 -0.00000 2.70798 D73 2.79024 -0.00000 0.00000 -0.00001 -0.00001 2.79024 D74 -0.24871 -0.00000 0.00000 -0.00001 -0.00001 -0.24872 D75 -0.05477 -0.00000 0.00000 -0.00005 -0.00005 -0.05483 D76 3.07015 0.00000 0.00000 -0.00005 -0.00005 3.07010 D77 1.28104 -0.00000 0.00000 -0.00005 -0.00005 1.28098 D78 -1.87722 -0.00000 0.00000 -0.00005 -0.00005 -1.87727 D79 -2.67221 -0.00000 0.00000 -0.00005 -0.00005 -2.67226 D80 0.45272 -0.00000 0.00000 -0.00005 -0.00005 0.45267 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13899 D83 -3.12191 -0.00000 0.00000 -0.00001 -0.00001 -3.12192 D84 0.00956 -0.00000 0.00000 -0.00001 -0.00001 0.00955 D85 -2.95255 -0.00000 0.00000 -0.00007 -0.00007 -2.95261 D86 0.18962 -0.00000 0.00000 -0.00006 -0.00006 0.18955 D87 0.19959 -0.00000 0.00000 -0.00007 -0.00007 0.19952 D88 -2.94143 -0.00000 0.00000 -0.00007 -0.00007 -2.94150 D89 -3.13207 0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 0.00000 -0.00001 -0.00001 -3.12038 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 -0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00001 0.00001 3.12472 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00166 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000377 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-3.343617D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721759 5.243789 7.310608 2 9 0 -1.084186 8.017372 3.886529 3 9 0 3.937938 9.708419 4.055831 4 8 0 3.114116 5.633794 4.849477 5 1 0 3.284163 5.418551 3.910736 6 7 0 5.213078 7.482210 0.928359 7 7 0 4.354785 6.046549 2.436350 8 7 0 4.959661 7.083885 3.063305 9 7 0 2.065419 7.505627 8.473208 10 7 0 -0.534290 9.408708 15.377043 11 6 0 4.530825 6.334522 1.159247 12 6 0 5.460327 7.926994 2.149640 13 6 0 4.959976 7.156876 4.514413 14 6 0 3.561060 6.918556 5.052954 15 6 0 2.448720 8.030796 4.953199 16 6 0 1.090556 7.559597 4.613969 17 6 0 0.150165 8.435645 4.211048 18 6 0 0.392139 9.854462 4.357243 19 6 0 1.681639 10.263454 4.334071 20 6 0 2.691115 9.395227 4.469449 21 6 0 3.116169 7.540197 6.305728 22 6 0 2.334955 6.873611 7.367690 23 6 0 1.062560 5.467399 8.877194 24 6 0 1.343701 6.721214 9.345026 25 6 0 0.941890 7.282069 10.649771 26 6 0 0.408115 6.470619 11.658869 27 6 0 0.024685 7.012449 12.875006 28 6 0 0.177433 8.385438 13.100790 29 6 0 0.716219 9.205933 12.103740 30 6 0 1.094046 8.652870 10.890295 31 6 0 -0.216107 8.951364 14.359678 32 1 0 4.154133 5.693289 0.375772 33 1 0 5.983952 8.833309 2.413927 34 1 0 0.855419 6.507527 4.707169 35 1 0 -0.445436 10.490970 4.637704 36 1 0 3.760979 8.313074 6.711175 37 1 0 0.503618 4.675730 9.354109 38 1 0 0.298186 5.402939 11.505165 39 1 0 -0.386317 6.376974 13.650987 40 1 0 0.835161 10.268786 12.280825 41 1 0 1.511678 9.282056 10.113587 42 1 0 5.357463 8.124392 4.806953 43 1 0 5.603532 6.368755 4.913163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224022 0.000000 3 F 5.952978 5.301889 0.000000 4 O 2.854458 4.922850 4.232154 0.000000 5 H 3.745768 5.083003 4.341825 0.977998 0.000000 6 N 7.611369 6.978015 4.045129 4.816372 4.107794 7 N 5.597825 5.964022 4.025640 2.744596 1.927285 8 N 5.648853 6.170670 2.986169 2.949442 2.509735 9 N 2.566252 5.587443 5.279379 4.211289 5.163078 10 N 9.354341 11.587499 12.176227 11.763949 12.727063 11 C 6.849803 6.465168 4.486079 4.014459 3.156559 12 C 6.914628 6.771677 3.020714 4.248834 3.758915 13 C 4.686646 6.137311 2.786617 2.416452 2.488885 14 C 3.359297 4.913883 2.986575 1.375418 1.905609 15 C 3.721997 3.690445 2.416083 2.489805 2.934027 16 C 3.610159 2.338424 3.610615 2.803387 3.144920 17 C 4.718594 1.343088 3.998909 4.128313 4.360617 18 C 5.634586 2.403333 3.561582 5.046334 5.314177 19 C 5.835959 3.590956 2.340164 4.873539 5.120584 20 C 5.123112 4.060933 1.350457 3.804173 4.059288 21 C 2.868389 4.870647 3.230871 2.398968 3.203996 22 C 1.742294 5.011706 4.644793 2.913011 3.868943 23 C 1.714274 6.001467 7.035595 4.523171 5.440920 24 C 2.542552 6.113089 6.605228 4.952456 5.915558 25 C 3.989084 7.098387 7.638293 6.409274 7.373841 26 C 4.705119 8.064036 8.986055 7.374994 8.331390 27 C 6.080357 9.112200 10.017966 8.709443 9.670721 28 C 6.766174 9.307511 9.884480 9.180404 10.144520 29 C 6.299509 8.495686 8.683363 8.434122 9.384237 30 C 4.982973 7.362152 7.477419 7.048900 7.998229 31 C 8.197001 10.550486 11.135461 10.608515 11.572080 32 H 7.362774 6.720621 5.450766 4.593387 3.650794 33 H 7.418115 7.265871 2.765474 4.940117 4.603245 34 H 3.020840 2.591360 4.491311 2.425979 2.778303 35 H 6.274875 2.662885 4.490538 6.025564 6.337809 36 H 3.733396 5.616198 3.004855 3.326092 4.055622 37 H 2.445906 6.601675 8.074296 5.293798 6.157395 38 H 4.432403 8.172504 9.342244 7.230556 8.160371 39 H 6.777057 9.925853 11.039235 9.501154 10.452917 40 H 7.123181 8.900391 8.808618 9.049957 9.979017 41 H 4.920206 6.863977 6.539489 6.602157 7.519556 42 H 5.271101 6.507955 2.255743 3.352237 3.524678 43 H 4.699091 6.964014 3.829175 2.596423 2.699485 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175148 6.619196 6.149922 0.000000 10 N 15.668698 14.236176 13.682706 7.618605 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402979 12 C 1.323061 2.200114 1.340256 7.189609 14.597778 13 C 3.609666 2.432577 1.452942 4.916517 12.379598 14 C 4.478744 2.870019 2.437646 3.778853 11.382424 15 C 4.913446 3.728920 3.282249 3.579552 10.929480 16 C 5.530361 4.205536 4.195334 3.980829 11.040974 17 C 6.108860 5.151326 5.125994 4.764362 11.229193 18 C 6.373874 5.821734 5.496601 5.025740 11.067654 19 C 5.639615 5.341287 4.740246 4.988522 11.295493 20 C 4.749657 4.256164 3.530699 4.471261 11.374491 21 C 5.772044 4.328654 3.757657 2.408991 9.955197 22 C 7.079475 5.392760 5.045892 1.301639 8.877445 23 C 9.190769 7.256627 7.183434 2.307229 7.767361 24 C 9.294701 7.566479 7.257183 1.377042 6.865472 25 C 10.620214 8.979680 8.586980 2.459618 5.389694 26 C 11.800628 10.040463 9.745582 3.737155 4.831699 27 C 13.033129 11.342322 10.983103 4.876848 3.509231 28 C 13.203848 11.689780 11.194411 5.074749 2.595180 29 C 12.168898 10.801819 10.209767 4.229911 3.509901 30 C 10.843294 9.428389 8.869411 2.846408 4.832565 31 C 14.561414 13.095677 12.565193 6.476577 1.159929 32 H 2.151036 2.100246 3.131368 8.556621 16.150040 33 H 2.150959 3.228113 2.128696 7.337066 14.521053 34 H 5.849667 4.196985 4.458618 4.079627 11.144253 35 H 7.404772 6.902243 6.580428 5.470627 10.794100 36 H 6.019957 4.874820 4.031711 2.575200 9.733809 37 H 10.052293 8.035298 8.076493 3.350153 7.730076 38 H 11.846871 9.955583 9.788765 4.091109 5.632996 39 H 13.944175 12.180119 11.881843 5.839029 3.491787 40 H 12.482373 11.275138 10.588567 4.862770 3.493093 41 H 10.065198 8.802939 8.150276 2.480559 5.648540 42 H 3.934048 3.307953 2.069108 4.966070 12.169184 43 H 4.155827 2.792453 2.085175 5.146323 12.506277 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536846 0.000000 14 C 4.054934 3.612949 1.517824 0.000000 15 C 4.648288 4.115883 2.694935 1.576176 0.000000 16 C 5.027063 5.030189 3.891594 2.589793 1.477063 17 C 5.737455 5.718912 4.986137 3.826822 2.449091 18 C 6.304433 5.854501 5.307241 4.375570 2.812551 19 C 5.799473 4.950684 4.520050 3.903506 2.440593 20 C 4.869280 3.899456 3.187470 2.689086 1.467801 21 C 5.471853 4.787250 2.599109 1.467587 1.586037 22 C 6.607362 6.172975 3.887436 2.619801 2.679886 23 C 8.505732 8.405353 6.089174 4.793034 4.887759 24 C 8.792853 8.376998 6.049964 4.835029 4.714257 25 C 10.190601 9.648028 7.335073 6.190037 5.939871 26 C 11.280839 10.866062 8.499037 7.333473 7.180824 27 C 12.570756 12.058859 9.709658 8.584828 8.346737 28 C 12.874732 12.167450 9.904946 8.852590 8.465681 29 C 11.940609 11.100737 8.933420 7.939698 7.450688 30 C 10.577310 9.797467 7.604951 6.570278 6.121375 31 C 14.269990 13.503936 11.266821 10.247654 9.819909 32 H 1.080236 3.137226 4.463162 4.871246 5.415275 33 H 3.151148 1.079554 2.875935 4.062161 4.426036 34 H 5.111388 5.455367 4.160072 2.758442 2.217992 35 H 7.357914 6.902353 6.352154 5.383919 3.811579 36 H 5.944008 4.883077 2.756837 2.175855 2.211828 37 H 9.280396 9.329741 7.031206 5.733947 5.865825 38 H 11.217001 10.979272 8.583658 7.387454 7.379613 39 H 13.424740 12.994876 10.614522 9.476353 9.296455 40 H 12.362276 11.380557 9.328196 8.420017 7.829833 41 H 9.898657 8.991800 6.910708 5.949463 5.391967 42 H 4.146411 2.666620 1.086123 2.177527 2.913921 43 H 3.904326 3.175796 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781828 2.387768 1.353004 0.000000 20 C 2.439716 2.728370 2.347079 1.338353 0.000000 21 C 2.639230 3.739879 4.070965 3.655330 2.644566 22 C 3.098723 4.144592 4.660772 4.595726 3.858134 23 C 4.749017 5.604986 6.334488 6.635161 6.124397 24 C 4.811431 5.542701 5.966631 6.145839 5.721636 25 C 6.044008 6.588985 6.820215 7.023101 6.761775 26 C 7.161160 7.707003 8.047632 8.346264 8.090314 27 C 8.347466 8.780968 8.986898 9.287739 9.134597 28 C 8.575659 8.889925 8.868694 9.090926 9.046453 29 C 7.677709 7.950368 7.780349 7.900515 7.887867 30 C 6.370834 6.749106 6.679615 6.776674 6.658001 31 C 9.930923 10.168324 10.061524 10.287654 10.318216 32 H 5.552560 6.185598 6.878958 6.532057 5.709900 33 H 5.514332 6.117259 6.007296 4.923634 3.922206 34 H 1.082048 2.112145 3.396918 3.863784 3.430030 35 H 3.309499 2.182003 1.088730 2.160649 3.326698 36 H 3.478097 4.393590 4.389300 3.711908 2.709427 37 H 5.579436 6.380671 7.197246 7.603366 7.135734 38 H 7.264131 7.900845 8.421263 8.772864 8.435981 39 H 9.232954 9.676693 9.953521 10.304663 10.143031 40 H 8.135454 8.303669 7.946765 7.991711 8.076216 41 H 5.778408 6.116379 5.892071 5.864710 5.767163 42 H 4.308449 5.250518 5.277293 4.279122 2.972935 43 H 4.677027 5.874029 6.294269 5.557453 4.223576 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.889247 2.423845 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093740 4.721158 3.028607 2.508383 1.400587 27 C 7.279506 5.973873 4.409860 3.779600 2.421906 28 C 7.451407 6.309434 5.209335 4.270314 2.794515 29 C 6.492409 5.521793 4.950474 3.765377 2.422025 30 C 5.132764 4.136951 3.768395 2.486258 1.400036 31 C 8.829585 7.727411 6.620471 5.705550 4.229765 32 H 6.297048 7.320484 9.048923 9.455299 10.881074 33 H 5.004242 6.457195 8.793365 8.604244 9.780484 34 H 2.955130 3.066173 4.302776 4.668384 5.993489 35 H 4.916747 5.316830 6.744153 6.290545 6.954615 36 H 1.085129 2.129932 4.480064 3.913365 4.952048 37 H 4.931858 3.482863 1.080094 2.211296 2.943438 38 H 6.288326 4.840455 2.737637 2.738093 2.162680 39 H 8.220299 6.865259 5.071062 4.653253 3.404501 40 H 6.953415 6.157556 5.889800 4.632796 3.404733 41 H 4.484222 3.744108 4.035095 2.678958 2.147580 42 H 2.758806 4.154201 6.486345 6.218786 7.371928 43 H 3.081962 4.118638 6.094786 6.157256 7.448068 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453900 1.435251 2.454241 3.720514 32 H 11.914074 13.229640 13.601025 12.716255 11.343652 33 H 11.051752 12.176312 12.170674 11.035413 9.787367 34 H 6.966174 8.225487 8.627809 7.874645 6.549083 35 H 8.135633 8.954009 8.743286 7.664363 6.696530 36 H 6.254280 7.324229 7.326269 6.256798 4.969209 37 H 2.922784 4.252805 5.282608 5.303623 4.304198 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157420 3.407722 3.872028 40 H 3.872373 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871395 3.392273 2.144588 1.083313 42 H 8.612767 9.734907 9.782055 8.715158 7.447353 43 H 8.515121 9.743142 10.027303 9.145480 7.828075 31 32 33 34 35 31 C 0.000000 32 H 15.008787 0.000000 33 H 13.459408 4.166778 0.000000 34 H 10.014562 5.505042 6.080302 0.000000 35 H 9.845800 7.895432 7.002147 4.191046 0.000000 36 H 8.644318 6.866962 4.866066 3.964633 5.170729 37 H 6.622294 9.745369 9.771676 5.007324 7.547330 38 H 4.583019 11.782021 11.258152 6.909658 8.579223 39 H 2.675575 14.046865 13.148590 9.030550 9.907963 40 H 2.676266 13.178810 11.221690 8.456226 7.752844 41 H 4.596074 10.709194 8.915569 6.112123 5.939450 42 H 11.090678 5.195539 2.573252 4.784622 6.269208 43 H 11.391871 4.810918 3.530571 4.754605 7.325200 36 37 38 39 40 36 H 0.000000 37 H 5.552096 0.000000 38 H 6.591067 2.279929 0.000000 39 H 8.313215 4.706312 2.453944 0.000000 40 H 6.588340 6.321224 4.956457 4.302971 0.000000 41 H 4.192218 4.776111 4.296115 4.955309 2.475527 42 H 2.492072 7.491977 8.824321 10.689313 8.994910 43 H 3.226178 6.971188 8.516689 10.593768 9.603648 41 42 43 41 H 0.000000 42 H 6.655119 0.000000 43 H 7.230145 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257167 0.0643485 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7244974965 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6903538450 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000029 -0.000036 0.000022 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 606. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3327 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 606. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1946 1823. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001136 -0.000000471 -0.000000284 2 9 -0.000000043 -0.000001663 0.000000016 3 9 -0.000001050 0.000001174 0.000000051 4 8 0.000001476 0.000000913 -0.000000166 5 1 0.000001265 0.000000843 -0.000000011 6 7 0.000000279 0.000002082 0.000000083 7 7 0.000001140 0.000001476 -0.000000171 8 7 0.000000458 0.000001879 0.000000388 9 7 -0.000000115 -0.000000046 -0.000000070 10 7 -0.000001193 -0.000001829 0.000000128 11 6 0.000000569 0.000001588 0.000000054 12 6 -0.000000351 0.000001965 -0.000000341 13 6 0.000000230 0.000001964 -0.000000217 14 6 -0.000000367 -0.000000228 0.000000032 15 6 0.000000200 0.000001111 -0.000000220 16 6 -0.000000124 -0.000000387 0.000000096 17 6 -0.000000628 -0.000001406 0.000000058 18 6 -0.000001123 -0.000000827 0.000000030 19 6 -0.000001576 0.000000119 -0.000000035 20 6 -0.000001319 -0.000000095 0.000000521 21 6 0.000000491 0.000000732 -0.000000202 22 6 0.000000283 -0.000000025 0.000000337 23 6 0.000001609 -0.000000769 -0.000000269 24 6 0.000000376 -0.000000439 -0.000000042 25 6 0.000000081 -0.000000776 -0.000000076 26 6 0.000000662 -0.000001237 -0.000000160 27 6 0.000000228 -0.000001292 0.000000132 28 6 -0.000000560 -0.000001408 0.000000010 29 6 -0.000001019 -0.000001069 0.000000109 30 6 -0.000000691 -0.000000903 0.000000038 31 6 -0.000000767 -0.000001931 -0.000000053 32 1 0.000001192 0.000001423 -0.000000061 33 1 -0.000000658 0.000002406 0.000000199 34 1 0.000000678 -0.000000648 -0.000000068 35 1 -0.000001678 -0.000001440 0.000000091 36 1 -0.000000419 0.000000817 0.000000171 37 1 0.000001633 -0.000001013 -0.000000148 38 1 0.000001268 -0.000001285 -0.000000104 39 1 0.000000674 -0.000001742 -0.000000081 40 1 -0.000001648 -0.000001040 0.000000110 41 1 -0.000001025 -0.000000537 0.000000010 42 1 -0.000000362 0.000001987 0.000000073 43 1 0.000000787 0.000002027 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002406 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 0.000000410 RMS 0.000000100 Search for a local minimum. Step number 134 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= 3.23D-11 DEPred=-3.34D-11 R=-9.66D-01 Trust test=-9.66D-01 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.51263480D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34232 0.65768 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55199 0.00000 0.00000 -0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 0.00000 -0.00000 0.00000 2.86827 R19 2.05248 0.00000 -0.00000 0.00000 -0.00000 2.05248 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97854 0.00000 0.00000 -0.00000 0.00000 2.97854 R22 2.77334 -0.00000 -0.00000 0.00000 -0.00000 2.77334 R23 2.79124 0.00000 -0.00000 0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 0.00000 -0.00000 2.77374 R25 2.99718 0.00000 0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 -0.00000 0.00000 -0.00000 2.73388 R29 2.55681 -0.00000 0.00000 -0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 0.00000 -0.00000 2.09533 A7 2.27728 0.00000 0.00000 -0.00000 0.00000 2.27728 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 -0.00000 0.00000 0.00000 2.15890 A11 2.12389 0.00000 0.00000 -0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 -0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92439 A16 1.89002 0.00000 0.00000 -0.00000 0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 0.00000 -0.00000 0.00000 -0.00000 1.87555 A20 1.90564 0.00000 -0.00000 0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00803 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 0.00000 -0.00000 2.11435 A25 2.11270 -0.00000 -0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 -0.00000 0.00000 -0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95271 0.00000 0.00000 -0.00000 0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A31 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A32 2.08312 -0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 0.00000 -0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 0.00000 -0.00000 2.06090 A39 2.16626 0.00000 -0.00000 0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 -0.00000 0.00000 -0.00000 2.11886 A41 2.05895 -0.00000 -0.00000 0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 0.00000 -0.00000 2.11175 A43 2.10809 0.00000 0.00000 -0.00000 0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 0.00000 -0.00000 -0.00000 -0.00000 2.12946 A47 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 -0.00000 0.00000 -0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 0.00000 -0.00000 0.00000 1.99704 A56 2.07819 -0.00000 0.00000 -0.00000 0.00000 2.07819 A57 2.20792 0.00000 -0.00000 0.00000 -0.00000 2.20792 A58 2.11825 0.00000 -0.00000 0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 0.00000 -0.00000 2.08788 A60 2.07705 -0.00000 0.00000 -0.00000 0.00000 2.07705 A61 2.10750 0.00000 -0.00000 0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 -0.00000 0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 -0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 0.00000 -0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 -0.00000 0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 -0.00000 0.00000 2.09940 A73 2.10770 0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13246 -0.00000 -0.00001 -0.00000 -0.00001 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12292 0.00000 -0.00000 0.00000 -0.00000 3.12291 D5 -0.84935 0.00000 0.00001 -0.00000 0.00001 -0.84934 D6 1.68031 -0.00000 0.00001 -0.00000 0.00001 1.68032 D7 2.90250 0.00000 0.00001 -0.00000 0.00001 2.90251 D8 -0.00796 -0.00000 -0.00000 0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 0.00000 0.00000 -0.00000 0.00000 0.00703 D11 -3.13234 0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11802 -0.00000 -0.00000 0.00000 0.00000 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 -0.00000 -0.00000 -3.11981 D19 0.01966 0.00000 0.00000 -0.00000 -0.00000 0.01966 D20 -0.84166 -0.00000 -0.00001 0.00001 -0.00000 -0.84166 D21 -2.99531 -0.00000 -0.00001 0.00001 -0.00000 -2.99531 D22 1.21493 -0.00000 -0.00001 0.00001 -0.00000 1.21493 D23 2.27162 -0.00000 -0.00001 0.00001 -0.00000 2.27162 D24 0.11797 0.00000 -0.00001 0.00001 -0.00000 0.11797 D25 -1.95498 -0.00000 -0.00001 0.00001 -0.00000 -1.95498 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 0.00000 0.00001 -3.13043 D28 -0.00254 -0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13483 -0.00000 0.00000 -0.00000 0.00000 -3.13482 D30 1.17678 -0.00000 -0.00001 -0.00000 -0.00001 1.17678 D31 -1.31005 -0.00000 -0.00001 -0.00000 -0.00001 -1.31005 D32 -2.61581 -0.00000 -0.00000 -0.00000 -0.00001 -2.61581 D33 -2.99541 -0.00000 -0.00001 -0.00000 -0.00001 -2.99542 D34 0.80094 -0.00000 -0.00001 -0.00000 -0.00001 0.80093 D35 -0.50482 0.00000 -0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89806 -0.00000 -0.00001 -0.00000 -0.00001 -0.89807 D37 2.89830 -0.00000 -0.00001 -0.00000 -0.00001 2.89829 D38 1.59253 0.00000 -0.00000 -0.00000 -0.00001 1.59253 D39 -0.03307 0.00000 0.00000 0.00000 0.00001 -0.03307 D40 -2.58385 -0.00000 0.00001 0.00000 0.00001 -2.58384 D41 2.44361 0.00000 0.00000 0.00000 0.00001 2.44362 D42 -0.10716 -0.00000 0.00001 0.00000 0.00001 -0.10716 D43 0.08075 -0.00000 -0.00001 -0.00000 -0.00001 0.08074 D44 2.67715 -0.00000 -0.00000 -0.00000 -0.00000 2.67714 D45 -2.39859 -0.00000 -0.00001 -0.00000 -0.00001 -2.39860 D46 0.19781 -0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87881 -0.00000 0.00001 -0.00000 0.00000 -2.87880 D48 0.27919 -0.00000 0.00001 -0.00000 0.00000 0.27919 D49 -0.25761 0.00000 0.00001 -0.00000 0.00000 -0.25761 D50 2.90039 0.00000 0.00001 -0.00000 0.00000 2.90039 D51 2.30479 0.00000 0.00001 -0.00000 0.00001 2.30480 D52 -0.82039 0.00000 0.00001 -0.00000 0.00001 -0.82039 D53 0.02714 -0.00000 -0.00001 0.00001 -0.00000 0.02713 D54 3.06913 -0.00000 -0.00001 0.00000 -0.00001 3.06912 D55 -2.54456 -0.00000 -0.00001 0.00001 -0.00000 -2.54456 D56 0.49743 -0.00000 -0.00001 0.00000 -0.00000 0.49743 D57 1.18262 0.00000 -0.00001 0.00001 -0.00000 1.18262 D58 -2.05858 -0.00000 -0.00001 0.00000 -0.00000 -2.05858 D59 -0.23421 0.00000 -0.00000 0.00000 -0.00000 -0.23421 D60 -2.57214 0.00000 -0.00000 0.00000 -0.00000 -2.57214 D61 2.28111 0.00000 -0.00000 0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 0.00000 -0.00000 0.00000 -0.05683 D63 3.12940 -0.00000 -0.00000 0.00000 -0.00000 3.12940 D64 -0.20668 0.00000 -0.00000 0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 0.00000 -0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 0.00000 -0.00000 -2.84724 D68 0.46482 0.00000 -0.00000 0.00000 -0.00000 0.46482 D69 0.48525 -0.00000 -0.00000 0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 -0.00000 0.00000 -0.25182 D72 2.70798 -0.00000 0.00000 -0.00000 0.00000 2.70798 D73 2.79024 -0.00000 0.00000 -0.00000 0.00000 2.79024 D74 -0.24872 0.00000 0.00000 -0.00000 0.00000 -0.24872 D75 -0.05483 0.00000 0.00004 0.00000 0.00004 -0.05479 D76 3.07010 0.00000 0.00003 0.00000 0.00004 3.07014 D77 1.28098 0.00000 0.00004 0.00000 0.00004 1.28102 D78 -1.87727 0.00000 0.00003 0.00000 0.00003 -1.87724 D79 -2.67226 0.00000 0.00003 0.00000 0.00004 -2.67222 D80 0.45267 0.00000 0.00003 0.00000 0.00003 0.45270 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D83 -3.12192 0.00000 0.00000 0.00000 0.00000 -3.12192 D84 0.00955 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95261 0.00000 0.00004 0.00000 0.00004 -2.95257 D86 0.18955 0.00000 0.00004 0.00000 0.00004 0.18959 D87 0.19952 0.00000 0.00004 -0.00000 0.00004 0.19957 D88 -2.94150 0.00000 0.00004 -0.00000 0.00004 -2.94146 D89 -3.13207 -0.00000 0.00000 -0.00000 0.00000 -3.13207 D90 0.02179 -0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13406 0.00000 -0.00000 0.00000 -0.00000 3.13406 D94 -0.00636 0.00000 -0.00000 0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12472 -0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D108 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-6.276294D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721798 5.243769 7.310620 2 9 0 -1.084182 8.017426 3.886590 3 9 0 3.937965 9.708413 4.055842 4 8 0 3.114104 5.633791 4.849463 5 1 0 3.284143 5.418553 3.910720 6 7 0 5.213056 7.482201 0.928343 7 7 0 4.354764 6.046541 2.436334 8 7 0 4.959650 7.083871 3.063289 9 7 0 2.065428 7.505620 8.473205 10 7 0 -0.534351 9.408721 15.377010 11 6 0 4.530797 6.334517 1.159231 12 6 0 5.460316 7.926980 2.149623 13 6 0 4.959977 7.156856 4.514397 14 6 0 3.561063 6.918545 5.052948 15 6 0 2.448737 8.030803 4.953216 16 6 0 1.090563 7.559622 4.614002 17 6 0 0.150177 8.435683 4.211095 18 6 0 0.392171 9.854496 4.357291 19 6 0 1.681676 10.263474 4.334107 20 6 0 2.691143 9.395233 4.469472 21 6 0 3.116195 7.540182 6.305733 22 6 0 2.334977 6.873598 7.367694 23 6 0 1.062591 5.467382 8.877202 24 6 0 1.343715 6.721205 9.345026 25 6 0 0.941888 7.282065 10.649763 26 6 0 0.408166 6.470607 11.658882 27 6 0 0.024721 7.012442 12.875013 28 6 0 0.177401 8.385443 13.100769 29 6 0 0.716135 9.205946 12.103697 30 6 0 1.093978 8.652879 10.890259 31 6 0 -0.216154 8.951372 14.359651 32 1 0 4.154096 5.693289 0.375757 33 1 0 5.983949 8.833290 2.413909 34 1 0 0.855414 6.507555 4.707202 35 1 0 -0.445393 10.491014 4.637762 36 1 0 3.761020 8.313045 6.711181 37 1 0 0.503653 4.675713 9.354120 38 1 0 0.298293 5.402918 11.505201 39 1 0 -0.386240 6.376961 13.651011 40 1 0 0.835024 10.268809 12.280761 41 1 0 1.511571 9.282070 10.113534 42 1 0 5.357474 8.124368 4.806938 43 1 0 5.603530 6.368728 4.913139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224048 0.000000 3 F 5.952984 5.301891 0.000000 4 O 2.854457 4.922849 4.232153 0.000000 5 H 3.745770 5.083010 4.341824 0.977998 0.000000 6 N 7.611368 6.978030 4.045136 4.816369 4.107788 7 N 5.597822 5.964039 4.025647 2.744593 1.927281 8 N 5.648848 6.170678 2.986171 2.949439 2.509730 9 N 2.566253 5.587399 5.279374 4.211291 5.163079 10 N 9.354340 11.587397 12.176217 11.763951 12.727063 11 C 6.849802 6.465188 4.486087 4.014455 3.156553 12 C 6.914625 6.771683 3.020716 4.248831 3.758909 13 C 4.686637 6.137311 2.786615 2.416453 2.488883 14 C 3.359293 4.913882 2.986577 1.375417 1.905609 15 C 3.722009 3.690445 2.416083 2.489808 2.934033 16 C 3.610178 2.338424 3.610616 2.803388 3.144929 17 C 4.718619 1.343088 3.998910 4.128313 4.360624 18 C 5.634613 2.403332 3.561582 5.046335 5.314181 19 C 5.835981 3.590957 2.340164 4.873541 5.120587 20 C 5.123125 4.060934 1.350458 3.804173 4.059290 21 C 2.868389 4.870645 3.230873 2.398969 3.203997 22 C 1.742294 5.011694 4.644794 2.913013 3.868946 23 C 1.714274 6.001464 7.035597 4.523171 5.440921 24 C 2.542552 6.113051 6.605226 4.952457 5.915559 25 C 3.989084 7.098326 7.638288 6.409275 7.373841 26 C 4.705119 8.064012 8.986050 7.374995 8.331391 27 C 6.080358 9.112158 10.017960 8.709444 9.670722 28 C 6.766173 9.307423 9.884472 9.180406 10.144519 29 C 6.299508 8.495562 8.683354 8.434124 9.384236 30 C 4.982972 7.362035 7.477411 7.048901 7.998228 31 C 8.197001 10.550390 11.135452 10.608517 11.572080 32 H 7.362775 6.720649 5.450776 4.593383 3.650789 33 H 7.418110 7.265872 2.765471 4.940114 4.603240 34 H 3.020854 2.591360 4.491312 2.425980 2.778315 35 H 6.274908 2.662883 4.490537 6.025566 6.337814 36 H 3.733391 5.616198 3.004860 3.326092 4.055622 37 H 2.445906 6.601678 8.074300 5.293798 6.157397 38 H 4.432404 8.172523 9.342240 7.230556 8.160373 39 H 6.777058 9.925834 11.039230 9.501155 10.452920 40 H 7.123180 8.900235 8.808608 9.049960 9.979015 41 H 4.920204 6.863825 6.539480 6.602158 7.519553 42 H 5.271092 6.507950 2.255737 3.352237 3.524675 43 H 4.699074 6.964015 3.829173 2.596427 2.699487 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175149 6.619198 6.149926 0.000000 10 N 15.668699 14.236179 13.682715 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402976 12 C 1.323061 2.200114 1.340256 7.189611 14.597786 13 C 3.609666 2.432576 1.452942 4.916525 12.379615 14 C 4.478746 2.870021 2.437647 3.778854 11.382426 15 C 4.913454 3.728931 3.282254 3.579535 10.929453 16 C 5.530373 4.205552 4.195341 3.980795 11.040917 17 C 6.108873 5.151342 5.126001 4.764324 11.229115 18 C 6.373884 5.821747 5.496605 5.025710 11.067581 19 C 5.639623 5.341298 4.740250 4.988503 11.295445 20 C 4.749666 4.256175 3.530704 4.471246 11.374462 21 C 5.772046 4.328656 3.757657 2.408992 9.955199 22 C 7.079476 5.392761 5.045892 1.301639 8.877445 23 C 9.190768 7.256625 7.183431 2.307229 7.767359 24 C 9.294701 7.566479 7.257185 1.377042 6.865472 25 C 10.620214 8.979681 8.586983 2.459618 5.389694 26 C 11.800626 10.040461 9.745580 3.737152 4.831699 27 C 13.033128 11.342322 10.983103 4.876846 3.509231 28 C 13.203849 11.689782 11.194418 5.074749 2.595180 29 C 12.168900 10.801823 10.209779 4.229914 3.509901 30 C 10.843296 9.428392 8.869423 2.846413 4.832565 31 C 14.561415 13.095679 12.565202 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556620 16.150032 33 H 2.150959 3.228113 2.128696 7.337069 14.521065 34 H 5.849680 4.197002 4.458626 4.079589 11.144192 35 H 7.404782 6.902256 6.580432 5.470597 10.794013 36 H 6.019960 4.874821 4.031711 2.575209 9.733823 37 H 10.052292 8.035296 8.076490 3.350153 7.730072 38 H 11.846866 9.955579 9.788755 4.091102 5.632997 39 H 13.944173 12.180118 11.881840 5.839025 3.491787 40 H 12.482377 11.275143 10.588586 4.862775 3.493093 41 H 10.065201 8.802943 8.150294 2.480567 5.648540 42 H 3.934048 3.307953 2.069108 4.966078 12.169206 43 H 4.155827 2.792451 2.085175 5.146335 12.506308 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054936 3.612950 1.517824 0.000000 15 C 4.648299 4.115887 2.694935 1.576177 0.000000 16 C 5.027081 5.030195 3.891595 2.589793 1.477063 17 C 5.737473 5.718918 4.986137 3.826822 2.449091 18 C 6.304448 5.854504 5.307240 4.375571 2.812551 19 C 5.799485 4.950687 4.520049 3.903508 2.440593 20 C 4.869292 3.899460 3.187469 2.689087 1.467801 21 C 5.471856 4.787251 2.599107 1.467586 1.586037 22 C 6.607363 6.172976 3.887437 2.619801 2.679883 23 C 8.505730 8.405351 6.089171 4.793031 4.887760 24 C 8.792852 8.377000 6.049968 4.835029 4.714246 25 C 10.190599 9.648031 7.335082 6.190037 5.939853 26 C 11.280837 10.866060 8.499035 7.333469 7.180815 27 C 12.570754 12.058859 9.709661 8.584826 8.346724 28 C 12.874730 12.167456 9.904960 8.852591 8.465658 29 C 11.940607 11.100748 8.933445 7.939703 7.450655 30 C 10.577307 9.797477 7.604975 6.570283 6.121342 31 C 14.269988 13.503943 11.266838 10.247656 9.819883 32 H 1.080236 3.137226 4.463162 4.871248 5.415289 33 H 3.151148 1.079554 2.875935 4.062161 4.426035 34 H 5.111407 5.455374 4.160073 2.758440 2.217992 35 H 7.357929 6.902356 6.352154 5.383921 3.811579 36 H 5.944012 4.883080 2.756833 2.175855 2.211829 37 H 9.280395 9.329739 7.031202 5.733945 5.865828 38 H 11.216999 10.979263 8.583643 7.387446 7.379614 39 H 13.424739 12.994873 10.614518 9.476349 9.296448 40 H 12.362274 11.380573 9.328231 8.420025 7.829793 41 H 9.898654 8.991816 6.910744 5.949470 5.391923 42 H 4.146411 2.666620 1.086123 2.177527 2.913916 43 H 3.904325 3.175796 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781828 2.387768 1.353005 0.000000 20 C 2.439716 2.728370 2.347079 1.338353 0.000000 21 C 2.639227 3.739878 4.070968 3.655335 2.644568 22 C 3.098712 4.144584 4.660770 4.595728 3.858133 23 C 4.749013 5.604985 6.334495 6.635169 6.124400 24 C 4.811405 5.542672 5.966611 6.145827 5.721627 25 C 6.043969 6.588937 6.820176 7.023076 6.761759 26 C 7.161142 7.706985 8.047621 8.346257 8.090306 27 C 8.347439 8.780936 8.986873 9.287723 9.134585 28 C 8.575608 8.889857 8.868632 9.090886 9.046428 29 C 7.677637 7.950269 7.780255 7.900454 7.887831 30 C 6.370763 6.749012 6.679527 6.776617 6.657968 31 C 9.930868 10.168251 10.061456 10.287609 10.318189 32 H 5.552581 6.185621 6.878978 6.532074 5.709915 33 H 5.514333 6.117259 6.007293 4.923631 3.922204 34 H 1.082048 2.112146 3.396918 3.863785 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326698 36 H 3.478095 4.393592 4.389306 3.711917 2.709433 37 H 5.579437 6.380676 7.197258 7.603377 7.135739 38 H 7.264137 7.900860 8.421281 8.772875 8.435982 39 H 9.232939 9.676678 9.953513 10.304658 10.143023 40 H 8.135366 8.303546 7.946643 7.991630 8.076172 41 H 5.778316 6.116253 5.891949 5.864629 5.767117 42 H 4.308445 5.250513 5.277287 4.279117 2.972929 43 H 4.677028 5.874030 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539610 1.475930 0.000000 26 C 6.093736 4.721154 3.028610 2.508383 1.400587 27 C 7.279503 5.973870 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209333 4.270314 2.794514 29 C 6.492415 5.521795 4.950471 3.765377 2.422025 30 C 5.132771 4.136953 3.768391 2.486258 1.400036 31 C 8.829587 7.727411 6.620470 5.705550 4.229765 32 H 6.297052 7.320485 9.048922 9.455296 10.881070 33 H 5.004241 6.457195 8.793363 8.604246 9.780489 34 H 2.955123 3.066156 4.302764 4.668350 5.993445 35 H 4.916752 5.316831 6.744164 6.290525 6.954572 36 H 1.085129 2.129933 4.480062 3.913369 4.952056 37 H 4.931858 3.482863 1.080094 2.211295 2.943436 38 H 6.288317 4.840449 2.737642 2.738092 2.162679 39 H 8.220295 6.865256 5.071065 4.653253 3.404501 40 H 6.953424 6.157559 5.889796 4.632796 3.404733 41 H 4.484233 3.744112 4.035089 2.678957 2.147580 42 H 2.758803 4.154201 6.486342 6.218791 7.371939 43 H 3.081957 4.118638 6.094780 6.157263 7.448084 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914073 13.229637 13.601019 12.716246 11.343643 33 H 11.051749 12.176312 12.170683 11.035430 9.787383 34 H 6.966151 8.225455 8.627753 7.874570 6.549009 35 H 8.135624 8.953982 8.743214 7.664251 6.696427 36 H 6.254275 7.324229 7.326282 6.256823 4.969235 37 H 2.922788 4.252807 5.282605 5.303615 4.304190 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612765 9.734910 9.782073 8.715190 7.447383 43 H 8.515119 9.743148 10.027328 9.145522 7.828114 31 32 33 34 35 31 C 0.000000 32 H 15.008780 0.000000 33 H 13.459419 4.166778 0.000000 34 H 10.014503 5.505065 6.080305 0.000000 35 H 9.845719 7.895451 7.002143 4.191046 0.000000 36 H 8.644332 6.866966 4.866067 3.964627 5.170738 37 H 6.622290 9.745368 9.771674 5.007317 7.547347 38 H 4.583019 11.782022 11.258140 6.909660 8.579249 39 H 2.675574 14.046865 13.148586 9.030531 9.907957 40 H 2.676266 13.178799 11.221715 8.456136 7.752695 41 H 4.596074 10.709183 8.915593 6.112030 5.939305 42 H 11.090698 5.195539 2.573252 4.784619 6.269203 43 H 11.391899 4.810916 3.530571 4.754608 7.325200 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591050 2.279945 0.000000 39 H 8.313208 4.706318 2.453945 0.000000 40 H 6.588375 6.321214 4.956457 4.302970 0.000000 41 H 4.192260 4.776100 4.296115 4.955309 2.475528 42 H 2.492068 7.491973 8.824303 10.689308 8.994954 43 H 3.226169 6.971181 8.516667 10.593764 9.603704 41 42 43 41 H 0.000000 42 H 6.655164 0.000000 43 H 7.230201 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257177 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7251047952 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6909611344 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000017 0.000021 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2058 1774. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3228 3102. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001298 -0.000000314 -0.000000123 2 9 -0.000000234 -0.000001724 -0.000000009 3 9 -0.000001079 0.000001199 0.000000089 4 8 0.000001195 0.000000736 -0.000000122 5 1 0.000001283 0.000000763 -0.000000064 6 7 0.000000223 0.000002054 -0.000000016 7 7 0.000000988 0.000001498 -0.000000052 8 7 0.000000432 0.000001813 0.000000048 9 7 0.000000058 -0.000000115 -0.000000031 10 7 -0.000001133 -0.000001924 0.000000071 11 6 0.000000704 0.000001572 0.000000001 12 6 -0.000000289 0.000002094 0.000000050 13 6 0.000000265 0.000001779 -0.000000044 14 6 0.000000253 0.000000672 -0.000000023 15 6 -0.000000209 0.000000338 0.000000034 16 6 0.000000061 -0.000000491 0.000000035 17 6 -0.000000402 -0.000001116 -0.000000013 18 6 -0.000001316 -0.000000842 0.000000069 19 6 -0.000001593 -0.000000072 0.000000074 20 6 -0.000001064 0.000000227 0.000000196 21 6 0.000000119 0.000000618 -0.000000056 22 6 0.000000368 0.000000104 0.000000046 23 6 0.000001247 -0.000000755 -0.000000138 24 6 0.000000453 -0.000000563 -0.000000052 25 6 0.000000123 -0.000000874 -0.000000031 26 6 0.000000604 -0.000001254 -0.000000072 27 6 0.000000260 -0.000001468 -0.000000027 28 6 -0.000000525 -0.000001389 0.000000031 29 6 -0.000000994 -0.000001060 0.000000105 30 6 -0.000000666 -0.000000799 0.000000028 31 6 -0.000000859 -0.000001745 -0.000000016 32 1 0.000001175 0.000001431 -0.000000071 33 1 -0.000000679 0.000002388 0.000000112 34 1 0.000000662 -0.000000607 -0.000000071 35 1 -0.000001621 -0.000001427 0.000000107 36 1 -0.000000409 0.000000906 0.000000078 37 1 0.000001644 -0.000001053 -0.000000152 38 1 0.000001183 -0.000001264 -0.000000126 39 1 0.000000603 -0.000001769 -0.000000096 40 1 -0.000001571 -0.000001024 0.000000112 41 1 -0.000000985 -0.000000522 0.000000064 42 1 -0.000000304 0.000001912 0.000000058 43 1 0.000000731 0.000002065 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002388 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 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 135 DE= -9.55D-12 DEPred=-6.28D-11 R= 1.52D-01 Trust test= 1.52D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.74355654D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75827 0.24173 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 -0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 0.00000 -0.00000 0.00000 2.53807 R4 2.55200 0.00000 -0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 -0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 0.00000 -0.00000 0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 -0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 0.00000 2.45974 R14 2.60223 -0.00000 0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 -0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97854 -0.00000 -0.00000 0.00000 0.00000 2.97854 R22 2.77334 -0.00000 0.00000 -0.00000 -0.00000 2.77334 R23 2.79124 -0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 -0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 -0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 0.00000 -0.00000 0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 -0.00000 0.00000 -0.00000 0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 0.00000 -0.00000 0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 -0.00000 0.00000 -0.00000 2.04716 A1 1.55417 -0.00000 0.00000 -0.00000 0.00000 1.55417 A2 1.86615 0.00000 -0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 -0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27728 0.00000 -0.00000 0.00000 0.00000 2.27729 A8 1.94944 0.00000 0.00000 -0.00000 0.00000 1.94944 A9 2.00039 -0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 -0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 -0.00000 0.00000 0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 0.00000 -0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 0.00000 -0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 -0.00000 0.00000 -0.00000 1.97542 A22 2.00475 0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 0.00000 -0.00000 0.00000 -0.00000 2.00804 A24 2.11435 -0.00000 0.00000 -0.00000 0.00000 2.11435 A25 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 -0.00000 0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 0.00000 -0.00000 0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09335 -0.00000 -0.00000 -0.00000 -0.00000 2.09335 A31 2.09809 0.00000 -0.00000 0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 0.00000 0.00000 -0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 0.00000 0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12946 -0.00000 0.00000 -0.00000 0.00000 2.12946 A47 1.92664 0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 0.00000 -0.00000 0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 0.00000 -0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 -0.00000 0.00000 -0.00000 2.10238 A54 2.24898 -0.00000 0.00000 -0.00000 0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 -0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 0.00000 -0.00000 2.07312 A64 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 -0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 -0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 0.00000 -0.00000 0.00000 2.09245 A69 2.09371 0.00000 -0.00000 0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 0.00000 2.07990 A75 2.09559 0.00000 -0.00000 0.00000 -0.00000 2.09559 A76 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 -0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 -0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84934 0.00000 -0.00000 0.00001 0.00001 -0.84934 D6 1.68032 -0.00000 -0.00000 0.00001 0.00000 1.68032 D7 2.90251 0.00000 -0.00000 0.00001 0.00000 2.90251 D8 -0.00796 -0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 -0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11802 0.00000 -0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01966 -0.00000 0.00000 0.00000 0.00000 0.01967 D20 -0.84166 -0.00000 0.00000 -0.00001 -0.00001 -0.84167 D21 -2.99531 -0.00000 0.00000 -0.00001 -0.00001 -2.99533 D22 1.21493 -0.00000 0.00000 -0.00001 -0.00001 1.21492 D23 2.27162 -0.00000 0.00000 -0.00002 -0.00002 2.27161 D24 0.11797 -0.00000 0.00000 -0.00002 -0.00002 0.11795 D25 -1.95498 -0.00000 0.00000 -0.00002 -0.00002 -1.95499 D26 -0.00365 -0.00000 -0.00000 0.00000 -0.00000 -0.00365 D27 -3.13043 -0.00000 -0.00000 0.00000 -0.00000 -3.13043 D28 -0.00254 0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13483 D30 1.17678 -0.00000 0.00000 -0.00000 -0.00000 1.17678 D31 -1.31005 -0.00000 0.00000 -0.00000 0.00000 -1.31005 D32 -2.61581 0.00000 0.00000 -0.00000 0.00000 -2.61581 D33 -2.99542 -0.00000 0.00000 -0.00000 0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 -0.00000 0.00000 0.80094 D35 -0.50483 0.00000 0.00000 -0.00000 0.00000 -0.50482 D36 -0.89807 -0.00000 0.00000 -0.00000 0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 -0.00000 0.00000 2.89829 D38 1.59253 -0.00000 0.00000 -0.00000 0.00000 1.59253 D39 -0.03307 0.00000 -0.00000 -0.00000 -0.00000 -0.03307 D40 -2.58384 0.00000 -0.00000 -0.00000 -0.00000 -2.58385 D41 2.44362 0.00000 -0.00000 -0.00000 -0.00000 2.44362 D42 -0.10716 0.00000 -0.00000 -0.00000 -0.00000 -0.10716 D43 0.08074 -0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 -0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 -0.00000 0.00000 0.19780 D47 -2.87880 0.00000 -0.00000 0.00001 0.00000 -2.87880 D48 0.27919 -0.00000 -0.00000 0.00000 0.00000 0.27920 D49 -0.25761 0.00000 -0.00000 0.00001 0.00000 -0.25760 D50 2.90039 0.00000 -0.00000 0.00000 0.00000 2.90040 D51 2.30480 0.00000 -0.00000 0.00001 0.00001 2.30480 D52 -0.82039 0.00000 -0.00000 0.00001 0.00000 -0.82038 D53 0.02713 -0.00000 0.00000 -0.00001 -0.00001 0.02713 D54 3.06912 -0.00000 0.00000 -0.00001 -0.00000 3.06911 D55 -2.54456 -0.00000 0.00000 -0.00001 -0.00001 -2.54457 D56 0.49743 -0.00000 0.00000 -0.00001 -0.00000 0.49742 D57 1.18262 -0.00000 0.00000 -0.00001 -0.00001 1.18261 D58 -2.05858 -0.00000 0.00000 -0.00001 -0.00001 -2.05859 D59 -0.23421 -0.00000 0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57214 -0.00000 0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 0.00000 -0.00000 -0.05683 D63 3.12940 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 -0.00000 0.00000 -0.00000 -0.00000 -2.84724 D68 0.46482 0.00000 0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 0.00000 0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 -0.00000 0.00000 0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 0.00000 0.00000 2.70798 D73 2.79024 -0.00000 -0.00000 0.00001 0.00001 2.79024 D74 -0.24872 0.00000 -0.00000 0.00000 0.00000 -0.24872 D75 -0.05479 -0.00000 -0.00001 -0.00000 -0.00001 -0.05480 D76 3.07014 -0.00000 -0.00001 -0.00000 -0.00001 3.07013 D77 1.28102 -0.00000 -0.00001 0.00000 -0.00001 1.28101 D78 -1.87724 -0.00000 -0.00001 -0.00000 -0.00001 -1.87725 D79 -2.67222 -0.00000 -0.00001 -0.00000 -0.00001 -2.67223 D80 0.45270 -0.00000 -0.00001 -0.00000 -0.00001 0.45269 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13899 D83 -3.12192 -0.00000 -0.00000 0.00000 -0.00000 -3.12192 D84 0.00956 0.00000 -0.00000 0.00000 -0.00000 0.00956 D85 -2.95257 -0.00000 -0.00001 0.00000 -0.00001 -2.95258 D86 0.18959 -0.00000 -0.00001 0.00000 -0.00001 0.18959 D87 0.19957 -0.00000 -0.00001 0.00000 -0.00001 0.19956 D88 -2.94146 -0.00000 -0.00001 0.00000 -0.00001 -2.94146 D89 -3.13207 -0.00000 -0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 -0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 -0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 -0.00000 0.00000 3.12472 D100 -0.01066 0.00000 0.00000 -0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 -0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 -0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 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 0.000015 0.000004 NO Predicted change in Energy=-7.052112D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721783 5.243775 7.310615 2 9 0 -1.084178 8.017414 3.886561 3 9 0 3.937964 9.708419 4.055856 4 8 0 3.114105 5.633793 4.849466 5 1 0 3.284152 5.418552 3.910726 6 7 0 5.213051 7.482204 0.928348 7 7 0 4.354781 6.046534 2.436342 8 7 0 4.959653 7.083874 3.063295 9 7 0 2.065423 7.505622 8.473206 10 7 0 -0.534326 9.408714 15.377023 11 6 0 4.530809 6.334511 1.159238 12 6 0 5.460305 7.926989 2.149627 13 6 0 4.959976 7.156861 4.514403 14 6 0 3.561061 6.918548 5.052951 15 6 0 2.448732 8.030804 4.953212 16 6 0 1.090562 7.559619 4.613991 17 6 0 0.150177 8.435675 4.211073 18 6 0 0.392166 9.854489 4.357266 19 6 0 1.681669 10.263472 4.334093 20 6 0 2.691137 9.395234 4.469469 21 6 0 3.116187 7.540186 6.305733 22 6 0 2.334968 6.873601 7.367693 23 6 0 1.062579 5.467388 8.877199 24 6 0 1.343709 6.721208 9.345026 25 6 0 0.941887 7.282066 10.649766 26 6 0 0.408154 6.470609 11.658880 27 6 0 0.024715 7.012442 12.875014 28 6 0 0.177412 8.385440 13.100777 29 6 0 0.716157 9.205942 12.103710 30 6 0 1.093994 8.652876 10.890269 31 6 0 -0.216136 8.951367 14.359662 32 1 0 4.154117 5.693275 0.375765 33 1 0 5.983925 8.833307 2.413912 34 1 0 0.855415 6.507551 4.707193 35 1 0 -0.445404 10.491005 4.637726 36 1 0 3.761008 8.313052 6.711181 37 1 0 0.503638 4.675719 9.354115 38 1 0 0.298267 5.402922 11.505193 39 1 0 -0.386254 6.376962 13.651008 40 1 0 0.835060 10.268802 12.280779 41 1 0 1.511595 9.282067 10.113548 42 1 0 5.357471 8.124374 4.806943 43 1 0 5.603530 6.368734 4.913147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224045 0.000000 3 F 5.952979 5.301893 0.000000 4 O 2.854458 4.922846 4.232155 0.000000 5 H 3.745770 5.083009 4.341831 0.977998 0.000000 6 N 7.611364 6.978006 4.045144 4.816365 4.107784 7 N 5.597825 5.964040 4.025663 2.744595 1.927282 8 N 5.648849 6.170669 2.986179 2.949439 2.509729 9 N 2.566253 5.587418 5.279366 4.211290 5.163080 10 N 9.354340 11.587441 12.176208 11.763951 12.727064 11 C 6.849801 6.465178 4.486103 4.014454 3.156551 12 C 6.914621 6.771660 3.020716 4.248827 3.758905 13 C 4.686640 6.137308 2.786615 2.416453 2.488882 14 C 3.359294 4.913881 2.986576 1.375416 1.905609 15 C 3.722007 3.690445 2.416082 2.489808 2.934036 16 C 3.610174 2.338424 3.610617 2.803387 3.144930 17 C 4.718615 1.343088 3.998912 4.128311 4.360624 18 C 5.634611 2.403332 3.561582 5.046334 5.314182 19 C 5.835980 3.590958 2.340164 4.873542 5.120591 20 C 5.123121 4.060934 1.350458 3.804173 4.059294 21 C 2.868389 4.870648 3.230866 2.398968 3.203998 22 C 1.742294 5.011702 4.644787 2.913013 3.868946 23 C 1.714274 6.001472 7.035590 4.523171 5.440922 24 C 2.542552 6.113070 6.605218 4.952457 5.915560 25 C 3.989084 7.098354 7.638279 6.409275 7.373843 26 C 4.705119 8.064032 8.986042 7.374995 8.331392 27 C 6.080358 9.112185 10.017952 8.709444 9.670723 28 C 6.766174 9.307461 9.884463 9.180406 10.144521 29 C 6.299508 8.495608 8.683345 8.434124 9.384238 30 C 4.982972 7.362077 7.477402 7.048901 7.998229 31 C 8.197001 10.550432 11.135443 10.608516 11.572081 32 H 7.362774 6.720642 5.450795 4.593382 3.650788 33 H 7.418106 7.265842 2.765458 4.940109 4.603235 34 H 3.020849 2.591360 4.491314 2.425979 2.778316 35 H 6.274907 2.662882 4.490537 6.025566 6.337815 36 H 3.733393 5.616201 3.004848 3.326092 4.055622 37 H 2.445906 6.601685 8.074293 5.293799 6.157398 38 H 4.432404 8.172532 9.342233 7.230556 8.160373 39 H 6.777058 9.925856 11.039221 9.501155 10.452920 40 H 7.123180 8.900289 8.808598 9.049959 9.979017 41 H 4.920204 6.863874 6.539471 6.602158 7.519555 42 H 5.271096 6.507949 2.255733 3.352236 3.524675 43 H 4.699079 6.964012 3.829171 2.596427 2.699483 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175145 6.619201 6.149925 0.000000 10 N 15.668695 14.236181 13.682711 7.618605 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402978 12 C 1.323061 2.200114 1.340256 7.189606 14.597778 13 C 3.609666 2.432576 1.452942 4.916523 12.379609 14 C 4.478742 2.870025 2.437647 3.778854 11.382425 15 C 4.913446 3.728938 3.282253 3.579539 10.929461 16 C 5.530360 4.205556 4.195337 3.980805 11.040936 17 C 6.108853 5.151345 5.125994 4.764341 11.229149 18 C 6.373865 5.821751 5.496600 5.025727 11.067617 19 C 5.639611 5.341306 4.740248 4.988514 11.295466 20 C 4.749661 4.256185 3.530705 4.471248 11.374468 21 C 5.772042 4.328660 3.757657 2.408992 9.955198 22 C 7.079472 5.392764 5.045892 1.301639 8.877444 23 C 9.190764 7.256627 7.183431 2.307229 7.767360 24 C 9.294697 7.566482 7.257184 1.377042 6.865472 25 C 10.620210 8.979683 8.586982 2.459618 5.389694 26 C 11.800622 10.040464 9.745579 3.737153 4.831699 27 C 13.033125 11.342324 10.983102 4.876846 3.509231 28 C 13.203845 11.689784 11.194415 5.074749 2.595180 29 C 12.168897 10.801826 10.209776 4.229913 3.509901 30 C 10.843292 9.428395 8.869420 2.846412 4.832565 31 C 14.561412 13.095682 12.565199 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556622 16.150038 33 H 2.150959 3.228113 2.128696 7.337060 14.521052 34 H 5.849668 4.197006 4.458623 4.079598 11.144210 35 H 7.404761 6.902259 6.580427 5.470620 10.794062 36 H 6.019958 4.874824 4.031711 2.575206 9.733817 37 H 10.052288 8.035299 8.076490 3.350153 7.730073 38 H 11.846863 9.955581 9.788756 4.091104 5.632997 39 H 13.944170 12.180120 11.881839 5.839026 3.491787 40 H 12.482373 11.275146 10.588581 4.862774 3.493093 41 H 10.065197 8.802947 8.150289 2.480565 5.648540 42 H 3.934049 3.307953 2.069108 4.966077 12.169199 43 H 4.155829 2.792446 2.085175 5.146332 12.506297 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054936 3.612945 1.517824 0.000000 15 C 4.648300 4.115876 2.694936 1.576178 0.000000 16 C 5.027077 5.030179 3.891593 2.589792 1.477062 17 C 5.737466 5.718896 4.986135 3.826821 2.449091 18 C 6.304443 5.854482 5.307239 4.375572 2.812551 19 C 5.799486 4.950670 4.520049 3.903510 2.440595 20 C 4.869297 3.899449 3.187470 2.689088 1.467800 21 C 5.471856 4.787246 2.599107 1.467586 1.586037 22 C 6.607363 6.172971 3.887437 2.619800 2.679884 23 C 8.505729 8.405347 6.089172 4.793032 4.887760 24 C 8.792853 8.376994 6.049967 4.835028 4.714249 25 C 10.190600 9.648025 7.335080 6.190037 5.939858 26 C 11.280837 10.866056 8.499034 7.333469 7.180818 27 C 12.570755 12.058854 9.709659 8.584825 8.346728 28 C 12.874732 12.167449 9.904955 8.852590 8.465664 29 C 11.940609 11.100740 8.933438 7.939701 7.450663 30 C 10.577309 9.797469 7.604969 6.570281 6.121351 31 C 14.269989 13.503936 11.266832 10.247655 9.819891 32 H 1.080236 3.137226 4.463162 4.871250 5.415292 33 H 3.151148 1.079554 2.875935 4.062154 4.426019 34 H 5.111403 5.455360 4.160071 2.758440 2.217991 35 H 7.357922 6.902334 6.352154 5.383923 3.811580 36 H 5.944012 4.883076 2.756834 2.175855 2.211829 37 H 9.280393 9.329735 7.031204 5.733946 5.865828 38 H 11.216998 10.979261 8.583646 7.387447 7.379615 39 H 13.424739 12.994868 10.614517 9.476349 9.296451 40 H 12.362276 11.380563 9.328221 8.420023 7.829803 41 H 9.898657 8.991806 6.910735 5.949468 5.391934 42 H 4.146412 2.666621 1.086123 2.177527 2.913917 43 H 3.904323 3.175802 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728369 2.347078 1.338354 0.000000 21 C 2.639228 3.739881 4.070972 3.655338 2.644567 22 C 3.098716 4.144591 4.660777 4.595732 3.858133 23 C 4.749016 5.604992 6.334501 6.635173 6.124399 24 C 4.811414 5.542687 5.966626 6.145836 5.721628 25 C 6.043982 6.588959 6.820199 7.023090 6.761762 26 C 7.161151 7.707001 8.047637 8.346267 8.090307 27 C 8.347451 8.780957 8.986895 9.287736 9.134587 28 C 8.575626 8.889887 8.868664 9.090904 9.046434 29 C 7.677659 7.950306 7.780294 7.900477 7.887839 30 C 6.370784 6.749046 6.679563 6.776639 6.657975 31 C 9.930887 10.168283 10.061490 10.287629 10.318195 32 H 5.552581 6.185618 6.878977 6.532079 5.709923 33 H 5.514311 6.117230 6.007263 4.923603 3.922184 34 H 1.082048 2.112145 3.396917 3.863787 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478096 4.393595 4.389310 3.711919 2.709430 37 H 5.579439 6.380681 7.197263 7.603379 7.135737 38 H 7.264140 7.900867 8.421290 8.772880 8.435982 39 H 9.232948 9.676695 9.953530 10.304668 10.143025 40 H 8.135392 8.303588 7.946689 7.991658 8.076181 41 H 5.778341 6.116294 5.891992 5.864656 5.767127 42 H 4.308444 5.250512 5.277288 4.279118 2.972930 43 H 4.677027 5.874028 6.294268 5.557453 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093737 4.721155 3.028610 2.508383 1.400587 27 C 7.279503 5.973871 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794514 29 C 6.492413 5.521795 4.950472 3.765377 2.422025 30 C 5.132769 4.136953 3.768392 2.486258 1.400036 31 C 8.829586 7.727410 6.620470 5.705550 4.229765 32 H 6.297054 7.320486 9.048922 9.455298 10.881073 33 H 5.004233 6.457188 8.793357 8.604237 9.780479 34 H 2.955123 3.066159 4.302767 4.668359 5.993457 35 H 4.916758 5.316841 6.744174 6.290546 6.954603 36 H 1.085129 2.129933 4.480062 3.913367 4.952053 37 H 4.931858 3.482863 1.080094 2.211295 2.943436 38 H 6.288319 4.840450 2.737642 2.738092 2.162679 39 H 8.220295 6.865257 5.071065 4.653253 3.404501 40 H 6.953421 6.157559 5.889797 4.632796 3.404733 41 H 4.484230 3.744111 4.035090 2.678957 2.147580 42 H 2.758804 4.154202 6.486344 6.218790 7.371936 43 H 3.081959 4.118638 6.094782 6.157261 7.448079 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914074 13.229640 13.601023 12.716252 11.343649 33 H 11.051742 12.176304 12.170672 11.035416 9.787369 34 H 6.966159 8.225465 8.627769 7.874590 6.549028 35 H 8.135647 8.954012 8.743257 7.664302 6.696474 36 H 6.254275 7.324228 7.326277 6.256816 4.969228 37 H 2.922788 4.252807 5.282606 5.303617 4.304192 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392273 2.144589 1.083313 42 H 8.612765 9.734908 9.782067 8.715181 7.447376 43 H 8.515118 9.743144 10.027320 9.145510 7.828104 31 32 33 34 35 31 C 0.000000 32 H 15.008785 0.000000 33 H 13.459406 4.166778 0.000000 34 H 10.014520 5.505065 6.080287 0.000000 35 H 9.845765 7.895448 7.002112 4.191046 0.000000 36 H 8.644327 6.866968 4.866060 3.964628 5.170744 37 H 6.622291 9.745367 9.771668 5.007319 7.547355 38 H 4.583019 11.782022 11.258136 6.909662 8.579262 39 H 2.675574 14.046866 13.148579 9.030539 9.907982 40 H 2.676266 13.178806 11.221699 8.456160 7.752756 41 H 4.596074 10.709190 8.915577 6.112053 5.939361 42 H 11.090692 5.195540 2.573253 4.784619 6.269205 43 H 11.391889 4.810912 3.530580 4.754606 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591053 2.279942 0.000000 39 H 8.313208 4.706317 2.453945 0.000000 40 H 6.588365 6.321217 4.956457 4.302970 0.000000 41 H 4.192249 4.776103 4.296115 4.955309 2.475528 42 H 2.492070 7.491975 8.824307 10.689308 8.994943 43 H 3.226171 6.971183 8.516671 10.593762 9.603689 41 42 43 41 H 0.000000 42 H 6.655153 0.000000 43 H 7.230187 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257172 0.0643487 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7247648683 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6906212155 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000005 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1865 1797. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2494 1744. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001343 -0.000000309 -0.000000145 2 9 -0.000000173 -0.000001701 0.000000009 3 9 -0.000001217 0.000001117 0.000000039 4 8 0.000001236 0.000000734 -0.000000071 5 1 0.000001293 0.000000835 -0.000000060 6 7 0.000000084 0.000002093 0.000000049 7 7 0.000000887 0.000001466 -0.000000056 8 7 0.000000181 0.000001796 -0.000000002 9 7 -0.000000036 -0.000000127 -0.000000014 10 7 -0.000001149 -0.000001965 -0.000000073 11 6 0.000000764 0.000001627 0.000000060 12 6 0.000000120 0.000001979 0.000000005 13 6 0.000000228 0.000001785 -0.000000014 14 6 0.000000193 0.000000525 -0.000000112 15 6 -0.000000016 0.000000479 0.000000136 16 6 -0.000000048 -0.000000501 -0.000000055 17 6 -0.000000516 -0.000001201 0.000000019 18 6 -0.000001174 -0.000000737 0.000000108 19 6 -0.000001564 -0.000000304 0.000000129 20 6 -0.000001016 0.000000488 0.000000064 21 6 0.000000071 0.000000648 -0.000000100 22 6 0.000000392 0.000000043 0.000000060 23 6 0.000001332 -0.000000697 -0.000000092 24 6 0.000000394 -0.000000561 -0.000000028 25 6 0.000000146 -0.000000841 -0.000000027 26 6 0.000000680 -0.000001187 -0.000000137 27 6 0.000000281 -0.000001623 -0.000000065 28 6 -0.000000510 -0.000001494 -0.000000129 29 6 -0.000000963 -0.000000994 -0.000000089 30 6 -0.000000687 -0.000000895 -0.000000006 31 6 -0.000000944 -0.000001555 0.000000456 32 1 0.000001130 0.000001455 -0.000000071 33 1 -0.000000629 0.000002403 0.000000107 34 1 0.000000641 -0.000000692 -0.000000066 35 1 -0.000001661 -0.000001405 0.000000137 36 1 -0.000000379 0.000000898 0.000000106 37 1 0.000001641 -0.000001057 -0.000000147 38 1 0.000001250 -0.000001292 -0.000000101 39 1 0.000000642 -0.000001768 -0.000000034 40 1 -0.000001659 -0.000000971 0.000000120 41 1 -0.000001045 -0.000000518 0.000000058 42 1 -0.000000299 0.000001967 0.000000061 43 1 0.000000758 0.000002059 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002403 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 0.000000330 RMS 0.000000086 Search for a local minimum. Step number 136 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -3.55D-11 DEPred=-7.05D-12 R= 5.03D+00 Trust test= 5.03D+00 RLast= 5.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.99334776D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18682 0.81318 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29246 0.00000 -0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 -0.00000 0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 -0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 -0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 -0.00000 0.00000 2.05248 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97854 0.00000 -0.00000 0.00000 -0.00000 2.97854 R22 2.77334 0.00000 0.00000 -0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 -0.00000 0.00000 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99718 R26 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 -0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 0.00000 -0.00000 2.55681 R30 2.05740 0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 0.00000 -0.00000 2.58413 R35 2.04108 0.00000 0.00000 -0.00000 0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 -0.00000 0.00000 2.04898 R41 2.64522 0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 -0.00000 0.00000 2.04856 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 -0.00000 0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 0.00000 -0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 0.00000 0.00000 -0.00000 0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 0.00000 0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 0.00000 -0.00000 1.92621 A13 2.21286 0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 -0.00000 0.00000 2.14411 A15 1.92439 -0.00000 0.00000 0.00000 0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 -0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 -0.00000 0.00000 1.87555 A20 1.90564 0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 0.00000 -0.00000 -0.00000 -0.00000 2.11435 A25 2.11269 0.00000 -0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 -0.00000 0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 0.00000 -0.00000 0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 0.00000 -0.00000 2.07616 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A31 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09809 A32 2.08312 0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 -0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 -0.00000 0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 -0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 -0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 -0.00000 0.00000 2.11886 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 -0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 -0.00000 0.00000 2.02696 A46 2.12946 0.00000 -0.00000 -0.00000 -0.00000 2.12946 A47 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 -0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 -0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A61 2.10750 0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 0.00000 0.00000 2.08860 A65 2.09908 0.00000 0.00000 -0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 0.00000 -0.00000 2.09702 A68 2.09245 0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 -0.00000 0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 0.00000 -0.00000 0.00000 2.09559 A76 3.14155 0.00000 -0.00000 0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84934 -0.00000 -0.00000 0.00000 -0.00000 -0.84934 D6 1.68032 0.00000 -0.00000 0.00000 -0.00000 1.68032 D7 2.90251 -0.00000 -0.00000 0.00000 -0.00000 2.90251 D8 -0.00796 0.00000 0.00000 -0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 -0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 -0.00000 0.00000 3.11802 D14 0.00550 0.00000 0.00000 -0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 -0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 -0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 -0.00000 0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 -0.00000 0.00000 -0.00000 0.01966 D20 -0.84167 0.00000 0.00001 -0.00000 0.00001 -0.84166 D21 -2.99533 0.00000 0.00001 -0.00000 0.00001 -2.99532 D22 1.21492 0.00000 0.00001 -0.00000 0.00001 1.21492 D23 2.27161 0.00000 0.00001 -0.00000 0.00001 2.27162 D24 0.11795 0.00000 0.00001 -0.00000 0.00001 0.11796 D25 -1.95499 0.00000 0.00001 -0.00000 0.00001 -1.95498 D26 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 -0.00000 -0.00000 -3.13043 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17678 0.00000 0.00000 -0.00000 -0.00000 1.17678 D31 -1.31005 -0.00000 -0.00000 -0.00000 -0.00000 -1.31005 D32 -2.61581 0.00000 -0.00000 -0.00000 -0.00000 -2.61581 D33 -2.99542 0.00000 -0.00000 -0.00000 -0.00000 -2.99542 D34 0.80094 0.00000 -0.00000 -0.00000 -0.00000 0.80093 D35 -0.50482 0.00000 -0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89807 0.00000 -0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 0.00000 -0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 0.00000 -0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 0.00000 0.00000 -0.00000 0.00000 -0.03307 D40 -2.58385 0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 -0.00000 0.00000 -0.00000 0.00000 2.44362 D42 -0.10716 -0.00000 0.00000 0.00000 0.00000 -0.10716 D43 0.08074 0.00000 -0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 0.00000 -0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 -0.00000 -0.00000 0.00000 -0.00000 -2.87880 D48 0.27920 -0.00000 -0.00000 0.00000 -0.00000 0.27920 D49 -0.25760 -0.00000 -0.00000 0.00000 -0.00000 -0.25760 D50 2.90040 0.00000 -0.00000 0.00000 -0.00000 2.90039 D51 2.30480 -0.00000 -0.00000 0.00000 -0.00000 2.30480 D52 -0.82038 0.00000 -0.00000 0.00000 -0.00000 -0.82039 D53 0.02713 0.00000 0.00001 -0.00000 0.00001 0.02713 D54 3.06911 -0.00000 0.00000 -0.00000 0.00000 3.06912 D55 -2.54457 0.00000 0.00001 -0.00000 0.00001 -2.54456 D56 0.49742 0.00000 0.00000 -0.00000 0.00000 0.49742 D57 1.18261 0.00000 0.00001 -0.00000 0.00001 1.18261 D58 -2.05859 0.00000 0.00001 -0.00000 0.00000 -2.05859 D59 -0.23421 0.00000 0.00000 -0.00000 0.00000 -0.23421 D60 -2.57215 0.00000 0.00000 -0.00000 0.00000 -2.57214 D61 2.28111 0.00000 0.00000 -0.00000 0.00000 2.28111 D62 -0.05683 0.00000 0.00000 -0.00000 0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12940 D64 -0.20668 0.00000 0.00000 -0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 0.00000 0.00000 -0.00000 0.00000 -2.84724 D68 0.46482 0.00000 0.00000 -0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 -0.00000 -0.00000 2.70798 D73 2.79024 -0.00000 -0.00000 0.00000 -0.00000 2.79024 D74 -0.24872 0.00000 -0.00000 0.00000 -0.00000 -0.24872 D75 -0.05480 0.00000 0.00001 0.00000 0.00001 -0.05479 D76 3.07013 0.00000 0.00001 0.00000 0.00001 3.07014 D77 1.28101 0.00000 0.00001 0.00000 0.00001 1.28102 D78 -1.87725 0.00000 0.00001 0.00000 0.00001 -1.87724 D79 -2.67223 0.00000 0.00001 0.00000 0.00001 -2.67222 D80 0.45269 0.00000 0.00001 0.00000 0.00001 0.45270 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D83 -3.12192 0.00000 0.00000 0.00000 0.00000 -3.12192 D84 0.00956 -0.00000 0.00000 -0.00000 0.00000 0.00956 D85 -2.95258 0.00000 0.00001 -0.00000 0.00001 -2.95257 D86 0.18959 0.00000 0.00001 -0.00000 0.00001 0.18959 D87 0.19956 0.00000 0.00001 -0.00000 0.00001 0.19956 D88 -2.94146 0.00000 0.00001 0.00000 0.00001 -2.94146 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 -0.00000 0.00000 0.02179 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 -0.00000 0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12472 0.00000 -0.00000 0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 0.00000 -0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 0.00000 0.00000 -0.00167 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 -0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.940633D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721797 5.243769 7.310620 2 9 0 -1.084181 8.017425 3.886587 3 9 0 3.937966 9.708415 4.055847 4 8 0 3.114104 5.633792 4.849463 5 1 0 3.284145 5.418553 3.910721 6 7 0 5.213052 7.482203 0.928342 7 7 0 4.354768 6.046539 2.436335 8 7 0 4.959650 7.083872 3.063289 9 7 0 2.065429 7.505619 8.473206 10 7 0 -0.534350 9.408721 15.377010 11 6 0 4.530798 6.334515 1.159231 12 6 0 5.460311 7.926983 2.149622 13 6 0 4.959977 7.156856 4.514397 14 6 0 3.561063 6.918545 5.052949 15 6 0 2.448737 8.030803 4.953216 16 6 0 1.090563 7.559622 4.614002 17 6 0 0.150178 8.435682 4.211093 18 6 0 0.392171 9.854496 4.357289 19 6 0 1.681675 10.263474 4.334106 20 6 0 2.691143 9.395234 4.469473 21 6 0 3.116195 7.540182 6.305733 22 6 0 2.334977 6.873597 7.367694 23 6 0 1.062591 5.467383 8.877202 24 6 0 1.343715 6.721205 9.345026 25 6 0 0.941889 7.282065 10.649764 26 6 0 0.408163 6.470607 11.658882 27 6 0 0.024718 7.012442 12.875013 28 6 0 0.177401 8.385443 13.100769 29 6 0 0.716139 9.205946 12.103698 30 6 0 1.093982 8.652878 10.890260 31 6 0 -0.216154 8.951373 14.359651 32 1 0 4.154099 5.693285 0.375758 33 1 0 5.983940 8.833295 2.413908 34 1 0 0.855415 6.507555 4.707202 35 1 0 -0.445394 10.491013 4.637758 36 1 0 3.761020 8.313045 6.711181 37 1 0 0.503652 4.675713 9.354119 38 1 0 0.298288 5.402919 11.505199 39 1 0 -0.386245 6.376962 13.651010 40 1 0 0.835031 10.268808 12.280763 41 1 0 1.511577 9.282069 10.113537 42 1 0 5.357474 8.124368 4.806938 43 1 0 5.603531 6.368728 4.913139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224048 0.000000 3 F 5.952983 5.301892 0.000000 4 O 2.854458 4.922848 4.232154 0.000000 5 H 3.745770 5.083010 4.341827 0.977998 0.000000 6 N 7.611367 6.978024 4.045139 4.816367 4.107787 7 N 5.597823 5.964041 4.025652 2.744594 1.927281 8 N 5.648848 6.170676 2.986174 2.949439 2.509730 9 N 2.566253 5.587402 5.279372 4.211291 5.163079 10 N 9.354340 11.587400 12.176213 11.763951 12.727063 11 C 6.849802 6.465187 4.486093 4.014454 3.156552 12 C 6.914624 6.771677 3.020717 4.248830 3.758908 13 C 4.686638 6.137310 2.786615 2.416453 2.488883 14 C 3.359294 4.913881 2.986577 1.375416 1.905609 15 C 3.722009 3.690445 2.416082 2.489808 2.934034 16 C 3.610177 2.338424 3.610616 2.803388 3.144930 17 C 4.718619 1.343088 3.998911 4.128312 4.360624 18 C 5.634613 2.403332 3.561582 5.046335 5.314182 19 C 5.835981 3.590957 2.340164 4.873541 5.120588 20 C 5.123124 4.060934 1.350458 3.804173 4.059291 21 C 2.868389 4.870646 3.230871 2.398969 3.203998 22 C 1.742294 5.011696 4.644792 2.913013 3.868946 23 C 1.714274 6.001465 7.035595 4.523171 5.440921 24 C 2.542552 6.113053 6.605223 4.952457 5.915560 25 C 3.989084 7.098329 7.638284 6.409275 7.373842 26 C 4.705119 8.064012 8.986047 7.374995 8.331392 27 C 6.080358 9.112159 10.017957 8.709445 9.670723 28 C 6.766173 9.307426 9.884468 9.180406 10.144520 29 C 6.299508 8.495567 8.683349 8.434124 9.384236 30 C 4.982972 7.362040 7.477407 7.048901 7.998228 31 C 8.197001 10.550393 11.135448 10.608517 11.572081 32 H 7.362775 6.720649 5.450783 4.593383 3.650789 33 H 7.418109 7.265863 2.765467 4.940112 4.603238 34 H 3.020853 2.591360 4.491313 2.425980 2.778316 35 H 6.274909 2.662883 4.490537 6.025566 6.337815 36 H 3.733391 5.616199 3.004857 3.326092 4.055622 37 H 2.445906 6.601678 8.074298 5.293799 6.157398 38 H 4.432404 8.172522 9.342237 7.230557 8.160374 39 H 6.777058 9.925834 11.039226 9.501156 10.452920 40 H 7.123180 8.900241 8.808603 9.049959 9.979015 41 H 4.920203 6.863831 6.539475 6.602158 7.519553 42 H 5.271093 6.507949 2.255736 3.352237 3.524675 43 H 4.699075 6.964015 3.829172 2.596427 2.699486 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175148 6.619199 6.149926 0.000000 10 N 15.668698 14.236180 13.682715 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402976 12 C 1.323061 2.200114 1.340256 7.189610 14.597784 13 C 3.609666 2.432576 1.452942 4.916525 12.379616 14 C 4.478745 2.870023 2.437647 3.778854 11.382426 15 C 4.913452 3.728934 3.282254 3.579535 10.929453 16 C 5.530370 4.205554 4.195341 3.980796 11.040917 17 C 6.108868 5.151344 5.125999 4.764327 11.229118 18 C 6.373879 5.821750 5.496604 5.025712 11.067584 19 C 5.639620 5.341301 4.740250 4.988504 11.295445 20 C 4.749665 4.256179 3.530704 4.471246 11.374460 21 C 5.772045 4.328657 3.757657 2.408992 9.955199 22 C 7.079475 5.392762 5.045892 1.301639 8.877445 23 C 9.190767 7.256626 7.183432 2.307229 7.767360 24 C 9.294700 7.566480 7.257185 1.377042 6.865472 25 C 10.620213 8.979682 8.586983 2.459618 5.389694 26 C 11.800625 10.040463 9.745580 3.737152 4.831700 27 C 13.033127 11.342323 10.983104 4.876846 3.509231 28 C 13.203848 11.689783 11.194418 5.074749 2.595180 29 C 12.168899 10.801824 10.209779 4.229914 3.509901 30 C 10.843294 9.428393 8.869422 2.846413 4.832565 31 C 14.561414 13.095680 12.565202 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556621 16.150033 33 H 2.150959 3.228113 2.128696 7.337066 14.521061 34 H 5.849677 4.197004 4.458625 4.079590 11.144192 35 H 7.404776 6.902258 6.580431 5.470601 10.794017 36 H 6.019960 4.874822 4.031711 2.575208 9.733823 37 H 10.052291 8.035297 8.076490 3.350153 7.730072 38 H 11.846866 9.955580 9.788756 4.091102 5.632997 39 H 13.944172 12.180119 11.881841 5.839026 3.491787 40 H 12.482375 11.275144 10.588585 4.862775 3.493093 41 H 10.065199 8.802944 8.150293 2.480567 5.648540 42 H 3.934049 3.307953 2.069108 4.966078 12.169206 43 H 4.155827 2.792449 2.085175 5.146335 12.506308 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054936 3.612948 1.517824 0.000000 15 C 4.648300 4.115884 2.694935 1.576177 0.000000 16 C 5.027081 5.030191 3.891594 2.589792 1.477063 17 C 5.737472 5.718912 4.986137 3.826822 2.449091 18 C 6.304448 5.854497 5.307240 4.375571 2.812551 19 C 5.799487 4.950682 4.520049 3.903509 2.440594 20 C 4.869294 3.899457 3.187470 2.689088 1.467800 21 C 5.471856 4.787249 2.599107 1.467586 1.586037 22 C 6.607363 6.172974 3.887437 2.619801 2.679883 23 C 8.505730 8.405350 6.089171 4.793031 4.887759 24 C 8.792853 8.376998 6.049968 4.835029 4.714246 25 C 10.190600 9.648029 7.335083 6.190037 5.939853 26 C 11.280837 10.866059 8.499036 7.333470 7.180815 27 C 12.570754 12.058858 9.709661 8.584826 8.346723 28 C 12.874730 12.167454 9.904960 8.852591 8.465657 29 C 11.940607 11.100746 8.933444 7.939702 7.450654 30 C 10.577308 9.797475 7.604974 6.570282 6.121342 31 C 14.269988 13.503941 11.266838 10.247656 9.819883 32 H 1.080236 3.137226 4.463162 4.871249 5.415291 33 H 3.151148 1.079554 2.875935 4.062159 4.426030 34 H 5.111407 5.455370 4.160072 2.758440 2.217991 35 H 7.357928 6.902349 6.352154 5.383922 3.811580 36 H 5.944012 4.883078 2.756833 2.175855 2.211829 37 H 9.280394 9.329738 7.031203 5.733945 5.865828 38 H 11.216999 10.979263 8.583645 7.387447 7.379613 39 H 13.424739 12.994872 10.614519 9.476350 9.296447 40 H 12.362274 11.380570 9.328229 8.420024 7.829792 41 H 9.898654 8.991813 6.910742 5.949470 5.391924 42 H 4.146412 2.666620 1.086123 2.177527 2.913916 43 H 3.904324 3.175798 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781828 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338353 0.000000 21 C 2.639227 3.739879 4.070969 3.655336 2.644568 22 C 3.098713 4.144586 4.660772 4.595729 3.858133 23 C 4.749013 5.604986 6.334496 6.635170 6.124399 24 C 4.811405 5.542674 5.966613 6.145828 5.721626 25 C 6.043969 6.588939 6.820178 7.023077 6.761757 26 C 7.161142 7.706986 8.047622 8.346257 8.090305 27 C 8.347439 8.780937 8.986874 9.287723 9.134583 28 C 8.575608 8.889859 8.868635 9.090886 9.046427 29 C 7.677638 7.950273 7.780259 7.900455 7.887830 30 C 6.370765 6.749016 6.679531 6.776618 6.657967 31 C 9.930869 10.168253 10.061458 10.287609 10.318188 32 H 5.552583 6.185622 6.878980 6.532077 5.709918 33 H 5.514326 6.117250 6.007284 4.923622 3.922198 34 H 1.082048 2.112145 3.396917 3.863785 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478095 4.393593 4.389308 3.711918 2.709433 37 H 5.579436 6.380676 7.197258 7.603377 7.135738 38 H 7.264136 7.900859 8.421281 8.772875 8.435981 39 H 9.232939 9.676678 9.953513 10.304657 10.143022 40 H 8.135368 8.303550 7.946648 7.991632 8.076170 41 H 5.778318 6.116258 5.891955 5.864632 5.767117 42 H 4.308444 5.250512 5.277287 4.279117 2.972929 43 H 4.677028 5.874030 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539610 1.475930 0.000000 26 C 6.093736 4.721155 3.028610 2.508383 1.400587 27 C 7.279503 5.973870 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794514 29 C 6.492414 5.521795 4.950471 3.765377 2.422025 30 C 5.132770 4.136953 3.768391 2.486258 1.400036 31 C 8.829586 7.727410 6.620470 5.705550 4.229765 32 H 6.297053 7.320486 9.048923 9.455297 10.881071 33 H 5.004239 6.457193 8.793362 8.604243 9.780486 34 H 2.955123 3.066156 4.302764 4.668350 5.993445 35 H 4.916754 5.316833 6.744165 6.290528 6.954575 36 H 1.085129 2.129933 4.480062 3.913369 4.952056 37 H 4.931858 3.482863 1.080094 2.211295 2.943436 38 H 6.288318 4.840449 2.737642 2.738092 2.162679 39 H 8.220295 6.865256 5.071065 4.653253 3.404501 40 H 6.953423 6.157559 5.889796 4.632796 3.404733 41 H 4.484232 3.744112 4.035089 2.678957 2.147580 42 H 2.758803 4.154201 6.486343 6.218792 7.371939 43 H 3.081957 4.118638 6.094781 6.157264 7.448084 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914073 13.229638 13.601020 12.716247 11.343644 33 H 11.051747 12.176310 12.170680 11.035426 9.787379 34 H 6.966150 8.225454 8.627754 7.874571 6.549010 35 H 8.135625 8.953984 8.743218 7.664256 6.696432 36 H 6.254276 7.324229 7.326281 6.256822 4.969234 37 H 2.922788 4.252807 5.282605 5.303616 4.304191 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392273 2.144589 1.083313 42 H 8.612766 9.734911 9.782073 8.715189 7.447382 43 H 8.515120 9.743149 10.027328 9.145521 7.828113 31 32 33 34 35 31 C 0.000000 32 H 15.008781 0.000000 33 H 13.459416 4.166778 0.000000 34 H 10.014503 5.505067 6.080299 0.000000 35 H 9.845722 7.895452 7.002133 4.191046 0.000000 36 H 8.644331 6.866967 4.866065 3.964627 5.170740 37 H 6.622290 9.745368 9.771672 5.007317 7.547348 38 H 4.583019 11.782023 11.258139 6.909658 8.579249 39 H 2.675574 14.046866 13.148584 9.030530 9.907958 40 H 2.676266 13.178800 11.221710 8.456138 7.752702 41 H 4.596074 10.709184 8.915588 6.112032 5.939313 42 H 11.090698 5.195540 2.573252 4.784618 6.269203 43 H 11.391899 4.810915 3.530574 4.754607 7.325200 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591051 2.279944 0.000000 39 H 8.313209 4.706318 2.453945 0.000000 40 H 6.588374 6.321215 4.956457 4.302970 0.000000 41 H 4.192258 4.776101 4.296115 4.955309 2.475528 42 H 2.492069 7.491974 8.824305 10.689310 8.994953 43 H 3.226169 6.971182 8.516669 10.593766 9.603703 41 42 43 41 H 0.000000 42 H 6.655162 0.000000 43 H 7.230199 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257176 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7250798168 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6909361572 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000005 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2314 1642. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2491 2279. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001304 -0.000000275 -0.000000146 2 9 -0.000000183 -0.000001740 -0.000000051 3 9 -0.000001190 0.000001166 0.000000175 4 8 0.000001204 0.000000721 -0.000000077 5 1 0.000001302 0.000000782 -0.000000072 6 7 0.000000079 0.000002082 0.000000034 7 7 0.000001099 0.000001379 -0.000000061 8 7 0.000000277 0.000001808 0.000000038 9 7 0.000000039 -0.000000132 -0.000000014 10 7 -0.000001112 -0.000001928 0.000000094 11 6 0.000000801 0.000001583 0.000000008 12 6 -0.000000192 0.000002123 0.000000007 13 6 0.000000257 0.000001765 -0.000000032 14 6 0.000000274 0.000000627 0.000000023 15 6 -0.000000190 0.000000501 -0.000000009 16 6 0.000000022 -0.000000510 0.000000030 17 6 -0.000000494 -0.000001045 0.000000040 18 6 -0.000001249 -0.000000965 0.000000047 19 6 -0.000001450 -0.000000124 0.000000085 20 6 -0.000001084 0.000000326 0.000000134 21 6 0.000000128 0.000000589 -0.000000044 22 6 0.000000368 0.000000063 0.000000006 23 6 0.000001235 -0.000000712 -0.000000145 24 6 0.000000455 -0.000000577 -0.000000027 25 6 0.000000124 -0.000000847 -0.000000045 26 6 0.000000542 -0.000001203 -0.000000093 27 6 0.000000237 -0.000001436 -0.000000030 28 6 -0.000000517 -0.000001427 0.000000034 29 6 -0.000000949 -0.000001101 0.000000100 30 6 -0.000000627 -0.000000818 0.000000053 31 6 -0.000000858 -0.000001744 -0.000000038 32 1 0.000001187 0.000001426 -0.000000064 33 1 -0.000000701 0.000002430 0.000000108 34 1 0.000000643 -0.000000672 -0.000000056 35 1 -0.000001670 -0.000001383 0.000000057 36 1 -0.000000417 0.000000907 0.000000068 37 1 0.000001640 -0.000001059 -0.000000149 38 1 0.000001176 -0.000001286 -0.000000134 39 1 0.000000611 -0.000001761 -0.000000097 40 1 -0.000001566 -0.000001017 0.000000121 41 1 -0.000000990 -0.000000526 0.000000070 42 1 -0.000000295 0.000001947 0.000000063 43 1 0.000000729 0.000002064 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002430 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000079 Search for a local minimum. Step number 137 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 4.09D-12 DEPred=-2.94D-11 R=-1.39D-01 Trust test=-1.39D-01 RLast= 3.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.67919857D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54552 0.45448 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 0.00000 0.00000 3.29246 R2 3.23951 0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 -0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 -0.00000 0.00000 2.19195 R16 2.04135 0.00000 -0.00000 0.00000 -0.00000 2.04135 R17 2.04006 0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 0.00000 -0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 0.00000 -0.00000 0.00000 -0.00000 2.06517 R21 2.97854 -0.00000 0.00000 0.00000 0.00000 2.97855 R22 2.77334 -0.00000 -0.00000 -0.00000 -0.00000 2.77334 R23 2.79124 0.00000 -0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99718 0.00000 0.00000 -0.00000 0.00000 2.99718 R26 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 0.00000 -0.00000 0.00000 0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 -0.00000 0.00000 -0.00000 0.00000 2.52912 R32 2.79168 0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 -0.00000 0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 0.00000 -0.00000 0.00000 2.64673 R38 2.64568 -0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 -0.00000 0.00000 0.00000 2.61820 R40 2.04898 0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 -0.00000 0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 -0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 0.00000 0.00000 -0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 0.00000 0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 0.00000 -0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 0.00000 -0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 0.00000 -0.00000 0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 -0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 -0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 -0.00000 0.00000 -0.00000 2.00475 A23 2.00804 0.00000 -0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 0.00000 -0.00000 -0.00000 2.11435 A25 2.11269 -0.00000 0.00000 -0.00000 0.00000 2.11269 A26 2.02454 0.00000 -0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09335 -0.00000 -0.00000 0.00000 -0.00000 2.09335 A31 2.09809 0.00000 -0.00000 0.00000 0.00000 2.09809 A32 2.08312 -0.00000 0.00000 -0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 -0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 -0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12946 0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 -0.00000 -0.00000 0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 0.00000 -0.00000 0.00000 0.00000 1.99233 A50 2.19525 0.00000 0.00000 -0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 0.00000 -0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 -0.00000 0.00000 -0.00000 2.10238 A54 2.24898 -0.00000 0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07705 -0.00000 -0.00000 0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 -0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 0.00000 -0.00000 2.07312 A64 2.08860 0.00000 -0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 -0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 -0.00000 0.00000 -0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 -0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84934 0.00000 0.00000 0.00000 0.00000 -0.84933 D6 1.68032 -0.00000 0.00000 0.00000 0.00000 1.68033 D7 2.90251 0.00000 0.00000 0.00000 0.00000 2.90251 D8 -0.00796 0.00000 -0.00000 0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 0.00000 -0.00000 3.13446 D10 0.00703 -0.00000 0.00000 -0.00000 0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 -0.00000 0.00000 -0.00074 D13 3.11802 0.00000 -0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 0.00000 -0.00000 -3.13690 D16 -0.00421 0.00000 -0.00000 0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01966 -0.00000 0.00000 0.00000 0.00000 0.01967 D20 -0.84166 -0.00000 -0.00000 -0.00000 -0.00001 -0.84167 D21 -2.99532 -0.00000 -0.00000 -0.00000 -0.00001 -2.99533 D22 1.21492 -0.00000 -0.00000 -0.00000 -0.00001 1.21492 D23 2.27162 -0.00000 -0.00000 -0.00000 -0.00001 2.27161 D24 0.11796 -0.00000 -0.00000 -0.00000 -0.00001 0.11795 D25 -1.95498 -0.00000 -0.00001 -0.00000 -0.00001 -1.95499 D26 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13043 -0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13483 D30 1.17678 -0.00000 0.00000 -0.00000 -0.00000 1.17678 D31 -1.31005 -0.00000 0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61581 -0.00000 0.00000 -0.00000 -0.00000 -2.61581 D33 -2.99542 -0.00000 0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 -0.00000 -0.00000 0.80093 D35 -0.50483 -0.00000 0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89807 -0.00000 0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 -0.00000 0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 -0.00000 -0.00000 -0.00000 -0.00000 -0.03307 D40 -2.58384 0.00000 -0.00000 0.00000 -0.00000 -2.58384 D41 2.44362 0.00000 -0.00000 -0.00000 -0.00000 2.44362 D42 -0.10716 0.00000 -0.00000 0.00000 -0.00000 -0.10716 D43 0.08074 -0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 -0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 0.00000 0.00000 0.00000 0.00000 -2.87880 D48 0.27920 0.00000 0.00000 0.00000 0.00000 0.27920 D49 -0.25760 0.00000 0.00000 0.00000 0.00000 -0.25760 D50 2.90039 -0.00000 0.00000 0.00000 0.00000 2.90040 D51 2.30480 0.00000 0.00000 0.00000 0.00000 2.30481 D52 -0.82039 0.00000 0.00000 0.00000 0.00000 -0.82038 D53 0.02713 -0.00000 -0.00000 -0.00000 -0.00001 0.02713 D54 3.06912 -0.00000 -0.00000 -0.00000 -0.00000 3.06911 D55 -2.54456 -0.00000 -0.00000 -0.00000 -0.00000 -2.54457 D56 0.49742 -0.00000 -0.00000 -0.00000 -0.00000 0.49742 D57 1.18261 -0.00000 -0.00000 -0.00000 -0.00001 1.18261 D58 -2.05859 -0.00000 -0.00000 -0.00000 -0.00001 -2.05859 D59 -0.23421 -0.00000 -0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57214 -0.00000 -0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 -0.00000 0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 0.00000 0.00000 -0.05683 D63 3.12940 -0.00000 -0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 -0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84724 0.00000 -0.00000 -0.00000 -0.00000 -2.84724 D68 0.46482 0.00000 -0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00000 0.00000 2.70798 D73 2.79024 -0.00000 0.00000 0.00000 0.00000 2.79024 D74 -0.24872 -0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05479 -0.00000 -0.00000 0.00000 -0.00000 -0.05479 D76 3.07014 -0.00000 -0.00000 -0.00000 -0.00001 3.07013 D77 1.28102 -0.00000 -0.00000 0.00000 -0.00000 1.28102 D78 -1.87724 -0.00000 -0.00000 -0.00000 -0.00000 -1.87724 D79 -2.67222 -0.00000 -0.00000 0.00000 -0.00000 -2.67223 D80 0.45270 -0.00000 -0.00000 0.00000 -0.00000 0.45270 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13899 D83 -3.12192 -0.00000 -0.00000 0.00000 -0.00000 -3.12192 D84 0.00956 0.00000 -0.00000 0.00000 0.00000 0.00956 D85 -2.95257 -0.00000 -0.00000 0.00000 0.00000 -2.95257 D86 0.18959 -0.00000 -0.00000 0.00000 -0.00000 0.18959 D87 0.19956 -0.00000 -0.00000 0.00000 -0.00000 0.19956 D88 -2.94146 -0.00000 -0.00000 0.00000 -0.00000 -2.94146 D89 -3.13207 -0.00000 -0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 -0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 0.00000 0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 -0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 0.00000 0.00149 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=-1.611657D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721787 5.243773 7.310617 2 9 0 -1.084178 8.017422 3.886566 3 9 0 3.937967 9.708417 4.055854 4 8 0 3.114102 5.633794 4.849465 5 1 0 3.284149 5.418552 3.910724 6 7 0 5.213051 7.482201 0.928347 7 7 0 4.354778 6.046533 2.436341 8 7 0 4.959652 7.083871 3.063294 9 7 0 2.065422 7.505622 8.473205 10 7 0 -0.534330 9.408713 15.377022 11 6 0 4.530807 6.334509 1.159237 12 6 0 5.460306 7.926985 2.149626 13 6 0 4.959976 7.156859 4.514402 14 6 0 3.561061 6.918547 5.052950 15 6 0 2.448734 8.030806 4.953214 16 6 0 1.090562 7.559623 4.613994 17 6 0 0.150179 8.435681 4.211077 18 6 0 0.392170 9.854495 4.357270 19 6 0 1.681674 10.263475 4.334094 20 6 0 2.691141 9.395236 4.469470 21 6 0 3.116189 7.540185 6.305733 22 6 0 2.334969 6.873601 7.367693 23 6 0 1.062582 5.467386 8.877199 24 6 0 1.343709 6.721207 9.345025 25 6 0 0.941886 7.282065 10.649765 26 6 0 0.408162 6.470607 11.658883 27 6 0 0.024722 7.012439 12.875016 28 6 0 0.177409 8.385439 13.100775 29 6 0 0.716145 9.205943 12.103705 30 6 0 1.093983 8.652878 10.890264 31 6 0 -0.216139 8.951367 14.359660 32 1 0 4.154114 5.693274 0.375765 33 1 0 5.983927 8.833302 2.413911 34 1 0 0.855413 6.507556 4.707197 35 1 0 -0.445398 10.491013 4.637730 36 1 0 3.761012 8.313049 6.711182 37 1 0 0.503643 4.675717 9.354117 38 1 0 0.298284 5.402919 11.505198 39 1 0 -0.386239 6.376958 13.651013 40 1 0 0.835040 10.268805 12.280772 41 1 0 1.511577 9.282069 10.113541 42 1 0 5.357472 8.124371 4.806942 43 1 0 5.603529 6.368732 4.913146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224049 0.000000 3 F 5.952981 5.301893 0.000000 4 O 2.854457 4.922846 4.232154 0.000000 5 H 3.745770 5.083010 4.341829 0.977998 0.000000 6 N 7.611364 6.978010 4.045143 4.816364 4.107783 7 N 5.597824 5.964043 4.025662 2.744594 1.927281 8 N 5.648848 6.170671 2.986178 2.949438 2.509728 9 N 2.566253 5.587413 5.279368 4.211290 5.163080 10 N 9.354340 11.587433 12.176211 11.763951 12.727064 11 C 6.849800 6.465182 4.486102 4.014453 3.156550 12 C 6.914621 6.771663 3.020715 4.248827 3.758904 13 C 4.686638 6.137308 2.786615 2.416452 2.488881 14 C 3.359293 4.913881 2.986576 1.375416 1.905609 15 C 3.722009 3.690445 2.416082 2.489808 2.934037 16 C 3.610177 2.338424 3.610617 2.803387 3.144932 17 C 4.718620 1.343088 3.998912 4.128311 4.360625 18 C 5.634616 2.403332 3.561582 5.046334 5.314182 19 C 5.835983 3.590958 2.340164 4.873541 5.120590 20 C 5.123124 4.060934 1.350458 3.804173 4.059294 21 C 2.868389 4.870648 3.230868 2.398968 3.203998 22 C 1.742294 5.011701 4.644789 2.913013 3.868946 23 C 1.714274 6.001474 7.035592 4.523171 5.440921 24 C 2.542552 6.113067 6.605220 4.952456 5.915560 25 C 3.989084 7.098348 7.638282 6.409275 7.373842 26 C 4.705119 8.064033 8.986044 7.374994 8.331392 27 C 6.080358 9.112184 10.017954 8.709444 9.670723 28 C 6.766174 9.307454 9.884466 9.180406 10.144521 29 C 6.299508 8.495594 8.683348 8.434124 9.384237 30 C 4.982972 7.362064 7.477405 7.048901 7.998229 31 C 8.197001 10.550425 11.135446 10.608516 11.572081 32 H 7.362774 6.720646 5.450794 4.593382 3.650787 33 H 7.418105 7.265844 2.765458 4.940109 4.603234 34 H 3.020852 2.591360 4.491314 2.425979 2.778318 35 H 6.274913 2.662882 4.490537 6.025566 6.337816 36 H 3.733392 5.616202 3.004852 3.326092 4.055622 37 H 2.445906 6.601688 8.074296 5.293798 6.157398 38 H 4.432404 8.172539 9.342235 7.230555 8.160372 39 H 6.777058 9.925859 11.039224 9.501155 10.452920 40 H 7.123180 8.900271 8.808602 9.049960 9.979017 41 H 4.920204 6.863854 6.539473 6.602159 7.519555 42 H 5.271094 6.507948 2.255733 3.352236 3.524674 43 H 4.699076 6.964013 3.829171 2.596427 2.699484 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175146 6.619201 6.149925 0.000000 10 N 15.668697 14.236182 13.682712 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402979 12 C 1.323061 2.200114 1.340256 7.189607 14.597780 13 C 3.609666 2.432576 1.452942 4.916523 12.379611 14 C 4.478743 2.870025 2.437647 3.778854 11.382425 15 C 4.913449 3.728940 3.282254 3.579537 10.929459 16 C 5.530363 4.205559 4.195339 3.980801 11.040932 17 C 6.108856 5.151347 5.125996 4.764337 11.229143 18 C 6.373868 5.821753 5.496601 5.025724 11.067613 19 C 5.639613 5.341307 4.740248 4.988512 11.295465 20 C 4.749662 4.256186 3.530705 4.471248 11.374468 21 C 5.772043 4.328660 3.757657 2.408992 9.955198 22 C 7.079473 5.392764 5.045892 1.301639 8.877445 23 C 9.190764 7.256626 7.183431 2.307229 7.767360 24 C 9.294698 7.566482 7.257184 1.377042 6.865472 25 C 10.620211 8.979683 8.586982 2.459618 5.389694 26 C 11.800622 10.040463 9.745578 3.737152 4.831700 27 C 13.033125 11.342323 10.983102 4.876846 3.509231 28 C 13.203846 11.689784 11.194416 5.074749 2.595180 29 C 12.168898 10.801826 10.209778 4.229913 3.509901 30 C 10.843293 9.428396 8.869422 2.846413 4.832565 31 C 14.561413 13.095682 12.565200 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556622 16.150038 33 H 2.150959 3.228113 2.128696 7.337061 14.521055 34 H 5.849671 4.197009 4.458624 4.079593 11.144204 35 H 7.404764 6.902261 6.580428 5.470617 10.794057 36 H 6.019959 4.874825 4.031711 2.575207 9.733819 37 H 10.052288 8.035297 8.076489 3.350152 7.730073 38 H 11.846862 9.955579 9.788754 4.091102 5.632997 39 H 13.944169 12.180119 11.881838 5.839025 3.491787 40 H 12.482375 11.275148 10.588584 4.862775 3.493093 41 H 10.065199 8.802948 8.150293 2.480567 5.648540 42 H 3.934049 3.307953 2.069108 4.966078 12.169201 43 H 4.155829 2.792446 2.085175 5.146333 12.506298 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612945 1.517824 0.000000 15 C 4.648302 4.115878 2.694936 1.576178 0.000000 16 C 5.027080 5.030182 3.891594 2.589792 1.477062 17 C 5.737470 5.718899 4.986135 3.826821 2.449091 18 C 6.304446 5.854485 5.307239 4.375572 2.812551 19 C 5.799488 4.950672 4.520049 3.903510 2.440594 20 C 4.869298 3.899451 3.187470 2.689088 1.467800 21 C 5.471857 4.787246 2.599107 1.467586 1.586037 22 C 6.607363 6.172971 3.887437 2.619800 2.679883 23 C 8.505729 8.405347 6.089171 4.793031 4.887760 24 C 8.792852 8.376995 6.049967 4.835028 4.714248 25 C 10.190600 9.648026 7.335080 6.190037 5.939857 26 C 11.280837 10.866056 8.499033 7.333469 7.180818 27 C 12.570754 12.058854 9.709658 8.584825 8.346727 28 C 12.874732 12.167451 9.904956 8.852590 8.465662 29 C 11.940609 11.100743 8.933441 7.939702 7.450660 30 C 10.577310 9.797472 7.604972 6.570282 6.121347 31 C 14.269990 13.503938 11.266834 10.247655 9.819889 32 H 1.080236 3.137226 4.463162 4.871250 5.415295 33 H 3.151148 1.079554 2.875935 4.062154 4.426020 34 H 5.111407 5.455363 4.160072 2.758439 2.217991 35 H 7.357925 6.902336 6.352154 5.383923 3.811580 36 H 5.944013 4.883076 2.756833 2.175855 2.211829 37 H 9.280393 9.329735 7.031202 5.733945 5.865829 38 H 11.216997 10.979259 8.583642 7.387445 7.379615 39 H 13.424739 12.994868 10.614515 9.476348 9.296451 40 H 12.362277 11.380568 9.328226 8.420024 7.829799 41 H 9.898657 8.991811 6.910740 5.949470 5.391929 42 H 4.146412 2.666621 1.086123 2.177527 2.913916 43 H 3.904322 3.175801 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781829 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338353 0.000000 21 C 2.639227 3.739881 4.070973 3.655339 2.644568 22 C 3.098714 4.144590 4.660777 4.595733 3.858133 23 C 4.749016 5.604993 6.334504 6.635175 6.124400 24 C 4.811411 5.542685 5.966626 6.145837 5.721629 25 C 6.043978 6.588955 6.820196 7.023089 6.761762 26 C 7.161150 7.707002 8.047640 8.346269 8.090309 27 C 8.347449 8.780956 8.986896 9.287737 9.134588 28 C 8.575621 8.889882 8.868660 9.090903 9.046434 29 C 7.677651 7.950295 7.780285 7.900473 7.887837 30 C 6.370776 6.749035 6.679554 6.776634 6.657973 31 C 9.930882 10.168277 10.061486 10.287628 10.318195 32 H 5.552585 6.185622 6.878980 6.532080 5.709924 33 H 5.514313 6.117233 6.007265 4.923605 3.922185 34 H 1.082048 2.112145 3.396917 3.863786 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478096 4.393595 4.389312 3.711921 2.709432 37 H 5.579440 6.380683 7.197267 7.603382 7.135739 38 H 7.264143 7.900872 8.421296 8.772885 8.435984 39 H 9.232949 9.676697 9.953534 10.304671 10.143027 40 H 8.135381 8.303574 7.946676 7.991652 8.076178 41 H 5.778329 6.116278 5.891977 5.864647 5.767123 42 H 4.308444 5.250511 5.277287 4.279117 2.972928 43 H 4.677027 5.874028 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093736 4.721154 3.028610 2.508383 1.400587 27 C 7.279503 5.973870 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794514 29 C 6.492414 5.521795 4.950471 3.765377 2.422025 30 C 5.132770 4.136953 3.768391 2.486258 1.400036 31 C 8.829586 7.727410 6.620470 5.705550 4.229765 32 H 6.297054 7.320486 9.048922 9.455298 10.881073 33 H 5.004234 6.457188 8.793357 8.604238 9.780481 34 H 2.955122 3.066157 4.302766 4.668354 5.993452 35 H 4.916759 5.316842 6.744177 6.290545 6.954600 36 H 1.085129 2.129933 4.480062 3.913368 4.952054 37 H 4.931858 3.482863 1.080094 2.211295 2.943436 38 H 6.288317 4.840449 2.737642 2.738092 2.162679 39 H 8.220295 6.865256 5.071065 4.653253 3.404501 40 H 6.953423 6.157559 5.889796 4.632796 3.404734 41 H 4.484232 3.744112 4.035089 2.678957 2.147580 42 H 2.758803 4.154202 6.486343 6.218791 7.371937 43 H 3.081957 4.118638 6.094780 6.157261 7.448080 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914074 13.229639 13.601023 12.716252 11.343648 33 H 11.051742 12.176304 12.170674 11.035420 9.787373 34 H 6.966157 8.225462 8.627763 7.874581 6.549019 35 H 8.135650 8.954014 8.743252 7.664292 6.696463 36 H 6.254274 7.324227 7.326279 6.256819 4.969232 37 H 2.922788 4.252807 5.282605 5.303616 4.304191 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612763 9.734908 9.782069 8.715185 7.447380 43 H 8.515115 9.743142 10.027321 9.145514 7.828108 31 32 33 34 35 31 C 0.000000 32 H 15.008785 0.000000 33 H 13.459409 4.166778 0.000000 34 H 10.014514 5.505069 6.080289 0.000000 35 H 9.845760 7.895452 7.002114 4.191046 0.000000 36 H 8.644328 6.866968 4.866061 3.964627 5.170746 37 H 6.622291 9.745366 9.771668 5.007319 7.547360 38 H 4.583019 11.782021 11.258134 6.909663 8.579270 39 H 2.675574 14.046866 13.148579 9.030538 9.907987 40 H 2.676266 13.178806 11.221704 8.456149 7.752740 41 H 4.596074 10.709189 8.915582 6.112040 5.939343 42 H 11.090694 5.195540 2.573253 4.784618 6.269204 43 H 11.391891 4.810912 3.530579 4.754607 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591050 2.279944 0.000000 39 H 8.313207 4.706318 2.453945 0.000000 40 H 6.588371 6.321215 4.956457 4.302970 0.000000 41 H 4.192256 4.776101 4.296115 4.955309 2.475528 42 H 2.492069 7.491974 8.824303 10.689306 8.994949 43 H 3.226169 6.971181 8.516665 10.593758 9.603695 41 42 43 41 H 0.000000 42 H 6.655160 0.000000 43 H 7.230195 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257172 0.0643487 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7247478153 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6906041642 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000010 0.000006 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2461. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2858 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2461. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1946 1823. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001325 -0.000000276 -0.000000112 2 9 -0.000000222 -0.000001724 0.000000010 3 9 -0.000001165 0.000001162 0.000000068 4 8 0.000001189 0.000000701 -0.000000063 5 1 0.000001284 0.000000783 -0.000000103 6 7 0.000000131 0.000002033 0.000000030 7 7 0.000000878 0.000001502 -0.000000042 8 7 0.000000302 0.000001783 0.000000000 9 7 0.000000036 -0.000000148 -0.000000021 10 7 -0.000001167 -0.000001939 -0.000000007 11 6 0.000000750 0.000001639 -0.000000011 12 6 -0.000000035 0.000002042 0.000000050 13 6 0.000000277 0.000001736 0.000000006 14 6 0.000000296 0.000000724 -0.000000057 15 6 -0.000000155 0.000000316 0.000000033 16 6 0.000000031 -0.000000514 -0.000000034 17 6 -0.000000439 -0.000001078 0.000000019 18 6 -0.000001273 -0.000000877 0.000000118 19 6 -0.000001554 -0.000000131 0.000000132 20 6 -0.000001029 0.000000372 0.000000071 21 6 0.000000033 0.000000603 -0.000000028 22 6 0.000000430 0.000000084 0.000000021 23 6 0.000001263 -0.000000735 -0.000000096 24 6 0.000000437 -0.000000566 -0.000000054 25 6 0.000000152 -0.000000863 -0.000000013 26 6 0.000000634 -0.000001211 -0.000000086 27 6 0.000000259 -0.000001508 -0.000000059 28 6 -0.000000532 -0.000001447 -0.000000046 29 6 -0.000000982 -0.000001055 0.000000041 30 6 -0.000000664 -0.000000832 0.000000030 31 6 -0.000000866 -0.000001665 0.000000164 32 1 0.000001144 0.000001452 -0.000000069 33 1 -0.000000652 0.000002398 0.000000099 34 1 0.000000649 -0.000000649 -0.000000065 35 1 -0.000001638 -0.000001410 0.000000126 36 1 -0.000000404 0.000000924 0.000000076 37 1 0.000001631 -0.000001065 -0.000000147 38 1 0.000001209 -0.000001288 -0.000000121 39 1 0.000000609 -0.000001767 -0.000000074 40 1 -0.000001616 -0.000001000 0.000000113 41 1 -0.000001003 -0.000000516 0.000000066 42 1 -0.000000297 0.000001944 0.000000058 43 1 0.000000744 0.000002064 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002398 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 0.000000198 RMS 0.000000049 Search for a local minimum. Step number 138 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= -1.14D-11 DEPred=-1.61D-11 R= 7.05D-01 Trust test= 7.05D-01 RLast= 2.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-6.56825986D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69085 0.30915 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 -0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 -0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 -0.00000 -0.00000 -0.00000 2.97854 R22 2.77334 0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 -0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 0.00000 -0.00000 2.99718 R26 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 0.00000 -0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 -0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 -0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 0.00000 -0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 0.00000 -0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 -0.00000 -0.00000 2.27728 A8 1.94944 -0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 -0.00000 0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 -0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11435 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 -0.00000 0.00000 0.00000 2.11269 A26 2.02454 -0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 0.00000 -0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 0.00000 0.00000 -0.00000 -0.00000 2.09335 A31 2.09809 0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 -0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 0.00000 -0.00000 2.08388 A37 2.04220 0.00000 -0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00000 2.11885 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 -0.00000 -0.00000 -0.00000 -0.00000 2.12946 A47 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 0.00000 0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 -0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 0.00000 0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 0.00000 -0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 0.00000 -0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00000 0.00000 3.13246 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84933 -0.00000 -0.00000 -0.00000 -0.00001 -0.84934 D6 1.68033 0.00000 -0.00000 -0.00000 -0.00001 1.68032 D7 2.90251 -0.00000 -0.00000 -0.00000 -0.00001 2.90251 D8 -0.00796 -0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 0.00000 0.00000 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 -0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 -0.00000 -0.00000 -0.00000 0.01966 D20 -0.84167 0.00000 0.00000 0.00001 0.00001 -0.84166 D21 -2.99533 0.00000 0.00000 0.00001 0.00001 -2.99532 D22 1.21492 0.00000 0.00000 0.00001 0.00001 1.21493 D23 2.27161 0.00000 0.00000 0.00001 0.00001 2.27162 D24 0.11795 0.00000 0.00000 0.00001 0.00001 0.11796 D25 -1.95499 0.00000 0.00000 0.00001 0.00001 -1.95498 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13043 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17678 0.00000 0.00000 0.00000 0.00000 1.17678 D31 -1.31006 0.00000 0.00000 0.00000 0.00000 -1.31005 D32 -2.61581 0.00000 0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 0.00000 0.00000 0.00000 0.00000 0.80094 D35 -0.50483 0.00000 0.00000 0.00000 0.00000 -0.50482 D36 -0.89807 0.00000 0.00000 0.00000 0.00000 -0.89806 D37 2.89829 0.00000 0.00000 0.00000 0.00000 2.89829 D38 1.59253 0.00000 0.00000 0.00000 0.00000 1.59253 D39 -0.03307 0.00000 0.00000 0.00000 0.00000 -0.03307 D40 -2.58384 0.00000 0.00000 -0.00000 -0.00000 -2.58384 D41 2.44362 0.00000 0.00000 0.00000 0.00000 2.44362 D42 -0.10716 0.00000 0.00000 -0.00000 -0.00000 -0.10716 D43 0.08074 -0.00000 -0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 0.00000 -0.00000 0.00000 0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 0.00000 0.00000 0.00000 0.00000 0.19780 D47 -2.87880 -0.00000 -0.00000 -0.00000 -0.00000 -2.87880 D48 0.27920 -0.00000 -0.00000 -0.00000 -0.00000 0.27920 D49 -0.25760 -0.00000 -0.00000 -0.00000 -0.00000 -0.25760 D50 2.90040 0.00000 -0.00000 -0.00000 -0.00000 2.90039 D51 2.30481 -0.00000 -0.00000 -0.00000 -0.00000 2.30480 D52 -0.82038 -0.00000 -0.00000 -0.00000 -0.00000 -0.82039 D53 0.02713 -0.00000 0.00000 0.00000 0.00000 0.02713 D54 3.06911 0.00000 0.00000 0.00000 0.00000 3.06912 D55 -2.54457 0.00000 0.00000 0.00000 0.00000 -2.54456 D56 0.49742 0.00000 0.00000 0.00000 0.00000 0.49742 D57 1.18261 0.00000 0.00000 0.00000 0.00000 1.18261 D58 -2.05859 0.00000 0.00000 0.00000 0.00000 -2.05859 D59 -0.23421 0.00000 0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 0.00000 0.00000 0.00000 0.00000 -2.57214 D61 2.28111 -0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12940 D64 -0.20668 0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 -0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 -0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46482 -0.00000 0.00000 0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 0.00000 -0.00000 2.70798 D73 2.79024 0.00000 -0.00000 -0.00000 -0.00000 2.79024 D74 -0.24871 0.00000 -0.00000 -0.00000 -0.00000 -0.24872 D75 -0.05479 0.00000 0.00000 -0.00000 0.00000 -0.05479 D76 3.07013 0.00000 0.00000 0.00000 0.00000 3.07014 D77 1.28102 0.00000 0.00000 -0.00000 -0.00000 1.28102 D78 -1.87724 0.00000 0.00000 0.00000 0.00000 -1.87724 D79 -2.67223 0.00000 0.00000 -0.00000 -0.00000 -2.67223 D80 0.45270 0.00000 0.00000 0.00000 0.00000 0.45270 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D83 -3.12192 0.00000 0.00000 0.00000 0.00000 -3.12192 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95257 -0.00000 -0.00000 -0.00001 -0.00001 -2.95258 D86 0.18959 0.00000 0.00000 -0.00001 -0.00001 0.18959 D87 0.19956 0.00000 0.00000 -0.00001 -0.00001 0.19956 D88 -2.94146 0.00000 0.00000 -0.00001 -0.00000 -2.94146 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12472 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00166 D109 0.00090 0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 -0.00000 -0.00000 -0.00000 0.00149 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=-8.559172D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721797 5.243769 7.310620 2 9 0 -1.084181 8.017417 3.886586 3 9 0 3.937964 9.708415 4.055848 4 8 0 3.114107 5.633791 4.849465 5 1 0 3.284148 5.418552 3.910722 6 7 0 5.213049 7.482207 0.928342 7 7 0 4.354767 6.046542 2.436335 8 7 0 4.959650 7.083874 3.063289 9 7 0 2.065431 7.505618 8.473207 10 7 0 -0.534352 9.408723 15.377009 11 6 0 4.530796 6.334519 1.159231 12 6 0 5.460310 7.926986 2.149622 13 6 0 4.959978 7.156858 4.514397 14 6 0 3.561065 6.918545 5.052949 15 6 0 2.448737 8.030802 4.953216 16 6 0 1.090564 7.559618 4.614002 17 6 0 0.150178 8.435676 4.211092 18 6 0 0.392169 9.854490 4.357287 19 6 0 1.681672 10.263471 4.334105 20 6 0 2.691141 9.395232 4.469473 21 6 0 3.116196 7.540182 6.305734 22 6 0 2.334979 6.873597 7.367695 23 6 0 1.062591 5.467383 8.877202 24 6 0 1.343717 6.721205 9.345027 25 6 0 0.941890 7.282065 10.649764 26 6 0 0.408155 6.470610 11.658879 27 6 0 0.024710 7.012445 12.875009 28 6 0 0.177401 8.385444 13.100769 29 6 0 0.716149 9.205945 12.103702 30 6 0 1.093992 8.652877 10.890264 31 6 0 -0.216154 8.951374 14.359650 32 1 0 4.154095 5.693290 0.375758 33 1 0 5.983939 8.833298 2.413908 34 1 0 0.855417 6.507550 4.707203 35 1 0 -0.445398 10.491007 4.637754 36 1 0 3.761020 8.313046 6.711181 37 1 0 0.503651 4.675714 9.354119 38 1 0 0.298272 5.402922 11.505194 39 1 0 -0.386261 6.376966 13.651003 40 1 0 0.835048 10.268806 12.280769 41 1 0 1.511595 9.282066 10.113543 42 1 0 5.357474 8.124370 4.806938 43 1 0 5.603533 6.368731 4.913138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224044 0.000000 3 F 5.952982 5.301892 0.000000 4 O 2.854458 4.922848 4.232154 0.000000 5 H 3.745770 5.083008 4.341827 0.977998 0.000000 6 N 7.611367 6.978020 4.045138 4.816368 4.107787 7 N 5.597824 5.964036 4.025651 2.744594 1.927281 8 N 5.648849 6.170673 2.986173 2.949439 2.509730 9 N 2.566253 5.587404 5.279370 4.211291 5.163079 10 N 9.354340 11.587401 12.176210 11.763952 12.727063 11 C 6.849802 6.465181 4.486091 4.014455 3.156553 12 C 6.914624 6.771675 3.020716 4.248830 3.758908 13 C 4.686639 6.137309 2.786615 2.416452 2.488883 14 C 3.359294 4.913881 2.986576 1.375416 1.905609 15 C 3.722008 3.690445 2.416082 2.489808 2.934034 16 C 3.610174 2.338424 3.610616 2.803387 3.144928 17 C 4.718615 1.343088 3.998911 4.128312 4.360623 18 C 5.634610 2.403332 3.561582 5.046335 5.314180 19 C 5.835979 3.590957 2.340164 4.873541 5.120588 20 C 5.123123 4.060934 1.350458 3.804173 4.059291 21 C 2.868389 4.870646 3.230870 2.398968 3.203997 22 C 1.742294 5.011696 4.644791 2.913013 3.868946 23 C 1.714274 6.001462 7.035593 4.523171 5.440921 24 C 2.542552 6.113054 6.605222 4.952457 5.915560 25 C 3.989084 7.098330 7.638283 6.409276 7.373842 26 C 4.705119 8.064007 8.986045 7.374996 8.331392 27 C 6.080358 9.112155 10.017955 8.709445 9.670723 28 C 6.766174 9.307427 9.884466 9.180406 10.144520 29 C 6.299508 8.495574 8.683347 8.434124 9.384236 30 C 4.982972 7.362048 7.477404 7.048901 7.998228 31 C 8.197001 10.550394 11.135445 10.608517 11.572081 32 H 7.362775 6.720641 5.450781 4.593383 3.650789 33 H 7.418110 7.265862 2.765468 4.940113 4.603239 34 H 3.020850 2.591360 4.491313 2.425980 2.778315 35 H 6.274906 2.662883 4.490537 6.025566 6.337814 36 H 3.733392 5.616199 3.004855 3.326092 4.055622 37 H 2.445906 6.601674 8.074296 5.293799 6.157398 38 H 4.432404 8.172512 9.342236 7.230558 8.160374 39 H 6.777058 9.925826 11.039225 9.501157 10.452921 40 H 7.123180 8.900252 8.808600 9.049959 9.979015 41 H 4.920204 6.863846 6.539473 6.602157 7.519553 42 H 5.271094 6.507949 2.255736 3.352236 3.524675 43 H 4.699078 6.964014 3.829172 2.596427 2.699486 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175147 6.619199 6.149925 0.000000 10 N 15.668696 14.236179 13.682714 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402975 12 C 1.323061 2.200114 1.340256 7.189609 14.597783 13 C 3.609666 2.432576 1.452942 4.916524 12.379616 14 C 4.478744 2.870022 2.437647 3.778854 11.382426 15 C 4.913450 3.728932 3.282253 3.579536 10.929453 16 C 5.530367 4.205550 4.195339 3.980797 11.040917 17 C 6.108864 5.151340 5.125997 4.764329 11.229118 18 C 6.373875 5.821745 5.496602 5.025714 11.067584 19 C 5.639617 5.341298 4.740248 4.988506 11.295445 20 C 4.749662 4.256176 3.530703 4.471246 11.374459 21 C 5.772044 4.328657 3.757657 2.408992 9.955199 22 C 7.079475 5.392762 5.045892 1.301639 8.877445 23 C 9.190767 7.256626 7.183432 2.307229 7.767360 24 C 9.294699 7.566480 7.257185 1.377042 6.865472 25 C 10.620212 8.979681 8.586983 2.459618 5.389694 26 C 11.800625 10.040463 9.745582 3.737153 4.831700 27 C 13.033127 11.342323 10.983105 4.876846 3.509231 28 C 13.203846 11.689782 11.194417 5.074749 2.595180 29 C 12.168897 10.801822 10.209777 4.229913 3.509901 30 C 10.843292 9.428391 8.869420 2.846412 4.832565 31 C 14.561413 13.095680 12.565201 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556620 16.150032 33 H 2.150959 3.228113 2.128696 7.337066 14.521061 34 H 5.849675 4.197001 4.458624 4.079591 11.144192 35 H 7.404771 6.902253 6.580428 5.470604 10.794018 36 H 6.019959 4.874822 4.031711 2.575208 9.733822 37 H 10.052291 8.035298 8.076491 3.350153 7.730073 38 H 11.846867 9.955582 9.788759 4.091103 5.632997 39 H 13.944172 12.180120 11.881843 5.839026 3.491787 40 H 12.482372 11.275142 10.588582 4.862774 3.493093 41 H 10.065196 8.802941 8.150289 2.480565 5.648540 42 H 3.934048 3.307953 2.069108 4.966078 12.169206 43 H 4.155827 2.792450 2.085175 5.146336 12.506310 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054936 3.612948 1.517824 0.000000 15 C 4.648297 4.115883 2.694935 1.576178 0.000000 16 C 5.027077 5.030190 3.891594 2.589792 1.477063 17 C 5.737467 5.718910 4.986136 3.826822 2.449091 18 C 6.304442 5.854495 5.307239 4.375571 2.812551 19 C 5.799482 4.950680 4.520049 3.903509 2.440594 20 C 4.869291 3.899456 3.187469 2.689088 1.467800 21 C 5.471855 4.787249 2.599107 1.467586 1.586037 22 C 6.607363 6.172974 3.887437 2.619801 2.679883 23 C 8.505730 8.405350 6.089172 4.793032 4.887758 24 C 8.792852 8.376998 6.049969 4.835029 4.714246 25 C 10.190599 9.648029 7.335083 6.190037 5.939853 26 C 11.280837 10.866060 8.499038 7.333470 7.180813 27 C 12.570754 12.058859 9.709664 8.584827 8.346722 28 C 12.874729 12.167453 9.904961 8.852591 8.465657 29 C 11.940605 11.100744 8.933442 7.939701 7.450655 30 C 10.577306 9.797473 7.604972 6.570281 6.121344 31 C 14.269987 13.503941 11.266838 10.247656 9.819883 32 H 1.080236 3.137226 4.463162 4.871248 5.415288 33 H 3.151148 1.079554 2.875935 4.062159 4.426030 34 H 5.111404 5.455370 4.160072 2.758440 2.217991 35 H 7.357922 6.902347 6.352154 5.383922 3.811580 36 H 5.944011 4.883078 2.756834 2.175855 2.211829 37 H 9.280394 9.329738 7.031205 5.733946 5.865826 38 H 11.216999 10.979265 8.583649 7.387448 7.379611 39 H 13.424739 12.994873 10.614522 9.476351 9.296445 40 H 12.362272 11.380567 9.328226 8.420023 7.829794 41 H 9.898652 8.991809 6.910738 5.949468 5.391926 42 H 4.146411 2.666620 1.086123 2.177527 2.913916 43 H 3.904324 3.175798 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781829 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338353 0.000000 21 C 2.639227 3.739879 4.070970 3.655336 2.644568 22 C 3.098713 4.144586 4.660772 4.595729 3.858133 23 C 4.749011 5.604984 6.334494 6.635168 6.124398 24 C 4.811405 5.542674 5.966613 6.145828 5.721626 25 C 6.043970 6.588940 6.820179 7.023077 6.761757 26 C 7.161139 7.706982 8.047617 8.346254 8.090303 27 C 8.347436 8.780933 8.986870 9.287720 9.134581 28 C 8.575609 8.889860 8.868635 9.090886 9.046426 29 C 7.677642 7.950278 7.780264 7.900458 7.887831 30 C 6.370769 6.749022 6.679537 6.776622 6.657968 31 C 9.930869 10.168253 10.061458 10.287609 10.318187 32 H 5.552578 6.185615 6.878973 6.532071 5.709914 33 H 5.514326 6.117249 6.007283 4.923621 3.922198 34 H 1.082048 2.112145 3.396917 3.863786 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478095 4.393593 4.389308 3.711918 2.709432 37 H 5.579434 6.380673 7.197255 7.603374 7.135736 38 H 7.264131 7.900851 8.421274 8.772870 8.435979 39 H 9.232934 9.676672 9.953506 10.304653 10.143019 40 H 8.135373 8.303559 7.946657 7.991637 8.076172 41 H 5.778326 6.116270 5.891966 5.864638 5.767119 42 H 4.308444 5.250513 5.277287 4.279117 2.972929 43 H 4.677027 5.874029 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093737 4.721155 3.028610 2.508383 1.400587 27 C 7.279504 5.973871 4.409861 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794514 29 C 6.492413 5.521795 4.950472 3.765377 2.422025 30 C 5.132769 4.136953 3.768392 2.486258 1.400036 31 C 8.829586 7.727411 6.620470 5.705550 4.229765 32 H 6.297052 7.320485 9.048922 9.455296 10.881070 33 H 5.004239 6.457193 8.793362 8.604243 9.780486 34 H 2.955123 3.066157 4.302762 4.668351 5.993446 35 H 4.916754 5.316834 6.744164 6.290529 6.954577 36 H 1.085129 2.129933 4.480063 3.913369 4.952055 37 H 4.931858 3.482863 1.080094 2.211295 2.943436 38 H 6.288320 4.840450 2.737641 2.738092 2.162679 39 H 8.220296 6.865257 5.071065 4.653253 3.404501 40 H 6.953421 6.157558 5.889797 4.632796 3.404734 41 H 4.484230 3.744111 4.035090 2.678957 2.147580 42 H 2.758803 4.154201 6.486344 6.218792 7.371939 43 H 3.081958 4.118639 6.094784 6.157265 7.448086 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914072 13.229637 13.601018 12.716245 11.343643 33 H 11.051748 12.176311 12.170679 11.035424 9.787377 34 H 6.966147 8.225452 8.627754 7.874575 6.549015 35 H 8.135621 8.953980 8.743219 7.664264 6.696441 36 H 6.254277 7.324231 7.326281 6.256819 4.969231 37 H 2.922787 4.252806 5.282605 5.303617 4.304192 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612768 9.734913 9.782073 8.715186 7.447379 43 H 8.515125 9.743154 10.027330 9.145519 7.828111 31 32 33 34 35 31 C 0.000000 32 H 15.008779 0.000000 33 H 13.459415 4.166778 0.000000 34 H 10.014504 5.505063 6.080299 0.000000 35 H 9.845724 7.895445 7.002133 4.191046 0.000000 36 H 8.644331 6.866966 4.866065 3.964627 5.170741 37 H 6.622291 9.745367 9.771673 5.007314 7.547345 38 H 4.583020 11.782022 11.258142 6.909653 8.579241 39 H 2.675574 14.046865 13.148587 9.030525 9.907951 40 H 2.676266 13.178798 11.221707 8.456143 7.752714 41 H 4.596074 10.709183 8.915584 6.112039 5.939328 42 H 11.090698 5.195540 2.573252 4.784619 6.269204 43 H 11.391901 4.810915 3.530573 4.754607 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552095 0.000000 38 H 6.591055 2.279942 0.000000 39 H 8.313211 4.706317 2.453945 0.000000 40 H 6.588370 6.321216 4.956457 4.302970 0.000000 41 H 4.192253 4.776102 4.296115 4.955309 2.475528 42 H 2.492069 7.491975 8.824310 10.689313 8.994948 43 H 3.226171 6.971185 8.516677 10.593772 9.603699 41 42 43 41 H 0.000000 42 H 6.655157 0.000000 43 H 7.230194 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257178 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7252320250 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6910883616 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000018 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1225. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1327 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1126. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1797 1306. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001351 -0.000000337 -0.000000112 2 9 -0.000000185 -0.000001724 -0.000000032 3 9 -0.000001153 0.000001154 0.000000110 4 8 0.000001209 0.000000719 -0.000000131 5 1 0.000001281 0.000000775 -0.000000045 6 7 0.000000174 0.000002055 0.000000017 7 7 0.000001058 0.000001409 -0.000000071 8 7 0.000000375 0.000001813 0.000000065 9 7 -0.000000005 -0.000000075 -0.000000036 10 7 -0.000001120 -0.000001902 0.000000161 11 6 0.000000763 0.000001580 0.000000005 12 6 -0.000000299 0.000002158 -0.000000027 13 6 0.000000257 0.000001797 -0.000000033 14 6 0.000000248 0.000000611 0.000000052 15 6 -0.000000182 0.000000452 0.000000003 16 6 0.000000020 -0.000000491 0.000000047 17 6 -0.000000491 -0.000001110 0.000000014 18 6 -0.000001277 -0.000000866 0.000000026 19 6 -0.000001553 -0.000000094 0.000000053 20 6 -0.000001032 0.000000284 0.000000246 21 6 0.000000190 0.000000623 -0.000000081 22 6 0.000000289 0.000000075 0.000000009 23 6 0.000001228 -0.000000732 -0.000000169 24 6 0.000000479 -0.000000576 -0.000000038 25 6 0.000000104 -0.000000859 -0.000000048 26 6 0.000000592 -0.000001250 -0.000000063 27 6 0.000000297 -0.000001394 0.000000043 28 6 -0.000000529 -0.000001393 0.000000090 29 6 -0.000001055 -0.000001082 0.000000129 30 6 -0.000000688 -0.000000780 0.000000040 31 6 -0.000000819 -0.000001833 -0.000000226 32 1 0.000001197 0.000001420 -0.000000054 33 1 -0.000000692 0.000002399 0.000000122 34 1 0.000000656 -0.000000641 -0.000000066 35 1 -0.000001645 -0.000001415 0.000000080 36 1 -0.000000409 0.000000891 0.000000076 37 1 0.000001668 -0.000001055 -0.000000150 38 1 0.000001239 -0.000001277 -0.000000104 39 1 0.000000680 -0.000001772 -0.000000090 40 1 -0.000001613 -0.000001029 0.000000088 41 1 -0.000001037 -0.000000517 0.000000044 42 1 -0.000000292 0.000001923 0.000000060 43 1 0.000000720 0.000002068 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002399 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 0.000000291 RMS 0.000000076 Search for a local minimum. Step number 139 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= 9.09D-13 DEPred=-8.56D-12 R=-1.06D-01 Trust test=-1.06D-01 RLast= 3.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.37533365D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.13933 0.58144 0.27923 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 -0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 0.00000 -0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 0.00000 -0.00000 2.50022 R9 2.55987 0.00000 0.00000 -0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 0.00000 -0.00000 0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 -0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 0.00000 -0.00000 2.05248 R20 2.06517 0.00000 -0.00000 0.00000 -0.00000 2.06517 R21 2.97854 -0.00000 0.00000 0.00000 0.00000 2.97854 R22 2.77334 -0.00000 -0.00000 -0.00000 -0.00000 2.77334 R23 2.79124 -0.00000 -0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99718 0.00000 -0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 0.00000 -0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 -0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 0.00000 -0.00000 0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 0.00000 -0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 0.00000 -0.00000 2.71223 R45 2.61922 0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 0.00000 -0.00000 2.04856 R47 2.04716 0.00000 -0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 -0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27728 0.00000 0.00000 -0.00000 0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 0.00000 -0.00000 0.00000 2.00039 A10 2.15890 0.00000 0.00000 -0.00000 0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 0.00000 -0.00000 2.12389 A12 1.92621 0.00000 0.00000 -0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 -0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 0.00000 -0.00000 2.14411 A15 1.92439 0.00000 0.00000 -0.00000 0.00000 1.92439 A16 1.89002 0.00000 0.00000 -0.00000 0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 0.00000 1.96232 A19 1.87555 0.00000 -0.00000 0.00000 -0.00000 1.87555 A20 1.90564 0.00000 -0.00000 0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 -0.00000 -0.00000 2.11435 A25 2.11269 -0.00000 -0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 0.00000 -0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 -0.00000 0.00000 2.07616 A30 2.09335 -0.00000 0.00000 -0.00000 0.00000 2.09335 A31 2.09809 -0.00000 0.00000 -0.00000 0.00000 2.09809 A32 2.08312 0.00000 -0.00000 0.00000 -0.00000 2.08312 A33 2.10185 0.00000 -0.00000 0.00000 -0.00000 2.10185 A34 2.10759 0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 0.00000 2.07551 A36 2.08388 0.00000 -0.00000 0.00000 0.00000 2.08388 A37 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 0.00000 -0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 -0.00000 -0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 -0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 0.00000 -0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 0.00000 -0.00000 2.02696 A46 2.12946 0.00000 0.00000 -0.00000 -0.00000 2.12946 A47 1.92664 -0.00000 0.00000 -0.00000 0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 0.00000 -0.00000 1.94660 A49 1.99233 0.00000 0.00000 -0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 0.00000 -0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 0.00000 -0.00000 0.00000 1.99704 A56 2.07819 -0.00000 0.00000 -0.00000 0.00000 2.07819 A57 2.20792 0.00000 -0.00000 0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 -0.00000 0.00000 2.08788 A60 2.07705 -0.00000 0.00000 -0.00000 0.00000 2.07705 A61 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 -0.00000 0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 -0.00000 0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 -0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 -0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 -0.00000 0.00000 2.09371 A70 2.08846 0.00000 -0.00000 0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 -0.00000 0.00000 2.09532 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 -0.00000 0.00000 2.09559 A76 3.14155 -0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13246 -0.00000 -0.00000 0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 -0.00000 0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 0.00000 -0.00000 0.00000 3.12291 D5 -0.84934 0.00000 0.00000 0.00000 0.00000 -0.84934 D6 1.68032 -0.00000 0.00000 0.00000 0.00000 1.68032 D7 2.90251 0.00000 0.00000 0.00000 0.00000 2.90251 D8 -0.00796 0.00000 -0.00000 0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 0.00000 0.00000 3.13446 D10 0.00703 0.00000 0.00000 -0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 -0.00000 0.00000 -0.00074 D13 3.11802 0.00000 -0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 0.00000 -0.00000 -0.00421 D17 3.13527 0.00000 0.00000 -0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01966 -0.00000 0.00000 -0.00000 0.00000 0.01967 D20 -0.84166 -0.00000 -0.00000 -0.00000 -0.00001 -0.84167 D21 -2.99532 -0.00000 -0.00001 -0.00000 -0.00001 -2.99532 D22 1.21493 -0.00000 -0.00001 -0.00000 -0.00001 1.21492 D23 2.27162 -0.00000 -0.00001 -0.00000 -0.00001 2.27161 D24 0.11796 -0.00000 -0.00001 -0.00000 -0.00001 0.11795 D25 -1.95498 -0.00000 -0.00001 -0.00000 -0.00001 -1.95499 D26 -0.00365 0.00000 0.00000 -0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 -0.00000 0.00000 -3.13043 D28 -0.00254 -0.00000 -0.00000 0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 -0.00000 0.00000 -0.00000 1.17678 D31 -1.31005 -0.00000 -0.00000 0.00000 -0.00000 -1.31005 D32 -2.61581 -0.00000 -0.00000 0.00000 -0.00000 -2.61581 D33 -2.99542 -0.00000 -0.00000 -0.00000 -0.00000 -2.99542 D34 0.80094 -0.00000 -0.00000 0.00000 -0.00000 0.80093 D35 -0.50482 0.00000 -0.00000 0.00000 -0.00000 -0.50483 D36 -0.89806 -0.00000 -0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 -0.00000 0.00000 -0.00000 2.89829 D38 1.59253 -0.00000 -0.00000 0.00000 -0.00000 1.59253 D39 -0.03307 -0.00000 -0.00000 0.00000 -0.00000 -0.03307 D40 -2.58384 -0.00000 0.00000 -0.00000 0.00000 -2.58384 D41 2.44362 -0.00000 -0.00000 0.00000 -0.00000 2.44362 D42 -0.10716 -0.00000 0.00000 -0.00000 0.00000 -0.10716 D43 0.08074 0.00000 0.00000 -0.00000 0.00000 0.08074 D44 2.67714 -0.00000 -0.00000 0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 -0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 0.00000 0.00000 -0.00000 0.00000 -2.87880 D48 0.27920 0.00000 0.00000 0.00000 0.00000 0.27920 D49 -0.25760 0.00000 0.00000 0.00000 0.00000 -0.25760 D50 2.90039 0.00000 0.00000 0.00000 0.00000 2.90040 D51 2.30480 0.00000 0.00000 0.00000 0.00000 2.30480 D52 -0.82039 0.00000 0.00000 0.00000 0.00000 -0.82038 D53 0.02713 0.00000 -0.00000 -0.00000 -0.00000 0.02713 D54 3.06912 -0.00000 -0.00000 0.00000 -0.00000 3.06912 D55 -2.54456 0.00000 -0.00000 -0.00000 -0.00000 -2.54456 D56 0.49742 -0.00000 -0.00000 -0.00000 -0.00000 0.49742 D57 1.18261 -0.00000 -0.00000 -0.00000 -0.00000 1.18261 D58 -2.05859 -0.00000 -0.00000 0.00000 -0.00000 -2.05859 D59 -0.23421 0.00000 -0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57214 0.00000 -0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 0.00000 0.00000 -0.00000 0.00000 2.28111 D62 -0.05683 0.00000 0.00000 -0.00000 0.00000 -0.05683 D63 3.12940 -0.00000 -0.00000 0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 -0.00000 0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 -0.00000 0.00000 -0.02878 D66 2.91833 0.00000 0.00000 -0.00000 0.00000 2.91833 D67 -2.84724 0.00000 -0.00000 -0.00000 -0.00000 -2.84724 D68 0.46482 0.00000 -0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 -0.00000 0.00000 0.00000 2.70798 D73 2.79024 -0.00000 0.00000 0.00000 0.00000 2.79024 D74 -0.24872 0.00000 0.00000 -0.00000 0.00000 -0.24872 D75 -0.05479 -0.00000 0.00000 0.00000 0.00000 -0.05479 D76 3.07014 -0.00000 -0.00000 0.00000 -0.00000 3.07014 D77 1.28102 0.00000 0.00000 0.00000 0.00000 1.28102 D78 -1.87724 -0.00000 -0.00000 0.00000 0.00000 -1.87724 D79 -2.67223 0.00000 0.00000 0.00000 0.00000 -2.67223 D80 0.45270 -0.00000 -0.00000 0.00000 0.00000 0.45270 D81 0.00751 0.00000 0.00000 -0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 -0.00000 0.00000 3.13898 D83 -3.12192 -0.00000 -0.00000 0.00000 0.00000 -3.12192 D84 0.00956 0.00000 0.00000 -0.00000 0.00000 0.00956 D85 -2.95258 0.00000 0.00001 -0.00000 0.00001 -2.95257 D86 0.18959 0.00000 0.00001 -0.00000 0.00000 0.18959 D87 0.19956 0.00000 0.00001 -0.00000 0.00001 0.19956 D88 -2.94146 0.00000 0.00000 -0.00000 0.00000 -2.94146 D89 -3.13207 -0.00000 -0.00000 0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 0.00000 -0.00000 0.02179 D91 0.00896 -0.00000 -0.00000 0.00000 -0.00000 0.00896 D92 -3.12037 0.00000 0.00000 -0.00000 0.00000 -3.12037 D93 3.13406 0.00000 0.00000 -0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 -0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 -0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 -0.00000 0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 0.00000 -0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14019 D99 3.12472 -0.00000 -0.00000 0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 0.00000 -0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 -0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 -0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D104 -0.00437 0.00000 0.00000 -0.00000 0.00000 -0.00437 D105 0.00335 -0.00000 -0.00000 0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 -0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D108 -0.00166 -0.00000 -0.00000 0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 0.00000 -0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.148962D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721794 5.243770 7.310619 2 9 0 -1.084179 8.017422 3.886579 3 9 0 3.937967 9.708416 4.055853 4 8 0 3.114104 5.633792 4.849464 5 1 0 3.284148 5.418552 3.910722 6 7 0 5.213048 7.482204 0.928343 7 7 0 4.354773 6.046536 2.436337 8 7 0 4.959651 7.083872 3.063291 9 7 0 2.065428 7.505619 8.473206 10 7 0 -0.534344 9.408719 15.377013 11 6 0 4.530800 6.334513 1.159233 12 6 0 5.460306 7.926986 2.149623 13 6 0 4.959977 7.156857 4.514399 14 6 0 3.561063 6.918546 5.052950 15 6 0 2.448736 8.030804 4.953216 16 6 0 1.090564 7.559622 4.614000 17 6 0 0.150179 8.435680 4.211087 18 6 0 0.392171 9.854494 4.357281 19 6 0 1.681675 10.263474 4.334102 20 6 0 2.691142 9.395234 4.469473 21 6 0 3.116194 7.540182 6.305733 22 6 0 2.334976 6.873598 7.367694 23 6 0 1.062588 5.467384 8.877201 24 6 0 1.343714 6.721206 9.345026 25 6 0 0.941888 7.282065 10.649764 26 6 0 0.408160 6.470608 11.658881 27 6 0 0.024717 7.012442 12.875013 28 6 0 0.177404 8.385442 13.100771 29 6 0 0.716144 9.205945 12.103701 30 6 0 1.093985 8.652877 10.890263 31 6 0 -0.216149 8.951371 14.359654 32 1 0 4.154104 5.693281 0.375760 33 1 0 5.983930 8.833301 2.413908 34 1 0 0.855415 6.507554 4.707201 35 1 0 -0.445396 10.491011 4.637746 36 1 0 3.761018 8.313046 6.711181 37 1 0 0.503648 4.675715 9.354118 38 1 0 0.298282 5.402920 11.505197 39 1 0 -0.386248 6.376962 13.651009 40 1 0 0.835039 10.268806 12.280767 41 1 0 1.511582 9.282068 10.113540 42 1 0 5.357474 8.124369 4.806939 43 1 0 5.603531 6.368730 4.913140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224047 0.000000 3 F 5.952981 5.301893 0.000000 4 O 2.854458 4.922847 4.232154 0.000000 5 H 3.745771 5.083010 4.341829 0.977998 0.000000 6 N 7.611365 6.978014 4.045141 4.816365 4.107785 7 N 5.597824 5.964041 4.025658 2.744594 1.927281 8 N 5.648848 6.170672 2.986176 2.949438 2.509729 9 N 2.566253 5.587407 5.279368 4.211291 5.163080 10 N 9.354340 11.587411 12.176209 11.763951 12.727064 11 C 6.849801 6.465183 4.486098 4.014454 3.156551 12 C 6.914622 6.771667 3.020716 4.248828 3.758906 13 C 4.686639 6.137308 2.786615 2.416452 2.488882 14 C 3.359294 4.913881 2.986576 1.375416 1.905609 15 C 3.722009 3.690445 2.416082 2.489808 2.934036 16 C 3.610176 2.338424 3.610617 2.803387 3.144931 17 C 4.718618 1.343088 3.998912 4.128312 4.360624 18 C 5.634614 2.403332 3.561582 5.046334 5.314182 19 C 5.835982 3.590958 2.340164 4.873542 5.120590 20 C 5.123124 4.060934 1.350458 3.804174 4.059293 21 C 2.868389 4.870647 3.230869 2.398968 3.203998 22 C 1.742294 5.011698 4.644790 2.913013 3.868946 23 C 1.714274 6.001467 7.035593 4.523171 5.440922 24 C 2.542552 6.113058 6.605220 4.952457 5.915560 25 C 3.989084 7.098336 7.638281 6.409275 7.373842 26 C 4.705119 8.064018 8.986043 7.374995 8.331392 27 C 6.080358 9.112166 10.017953 8.709445 9.670723 28 C 6.766174 9.307435 9.884464 9.180406 10.144520 29 C 6.299508 8.495578 8.683345 8.434124 9.384237 30 C 4.982972 7.362050 7.477403 7.048901 7.998229 31 C 8.197001 10.550404 11.135444 10.608517 11.572081 32 H 7.362775 6.720646 5.450790 4.593382 3.650788 33 H 7.418107 7.265851 2.765461 4.940110 4.603236 34 H 3.020851 2.591360 4.491314 2.425979 2.778318 35 H 6.274910 2.662882 4.490537 6.025566 6.337816 36 H 3.733391 5.616201 3.004853 3.326092 4.055622 37 H 2.445906 6.601680 8.074296 5.293799 6.157398 38 H 4.432404 8.172525 9.342235 7.230557 8.160374 39 H 6.777058 9.925840 11.039223 9.501156 10.452921 40 H 7.123180 8.900254 8.808599 9.049959 9.979016 41 H 4.920204 6.863843 6.539471 6.602158 7.519554 42 H 5.271094 6.507948 2.255734 3.352236 3.524674 43 H 4.699077 6.964013 3.829171 2.596427 2.699485 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175146 6.619201 6.149925 0.000000 10 N 15.668696 14.236181 13.682714 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402977 12 C 1.323061 2.200114 1.340256 7.189608 14.597781 13 C 3.609666 2.432576 1.452942 4.916524 12.379614 14 C 4.478743 2.870024 2.437647 3.778854 11.382426 15 C 4.913449 3.728937 3.282254 3.579536 10.929454 16 C 5.530365 4.205556 4.195339 3.980798 11.040921 17 C 6.108860 5.151345 5.125997 4.764331 11.229126 18 C 6.373871 5.821751 5.496602 5.025718 11.067594 19 C 5.639614 5.341304 4.740248 4.988508 11.295452 20 C 4.749662 4.256182 3.530705 4.471246 11.374461 21 C 5.772043 4.328659 3.757657 2.408992 9.955198 22 C 7.079473 5.392764 5.045892 1.301639 8.877445 23 C 9.190765 7.256627 7.183431 2.307229 7.767360 24 C 9.294698 7.566481 7.257184 1.377042 6.865472 25 C 10.620211 8.979683 8.586983 2.459618 5.389694 26 C 11.800623 10.040463 9.745580 3.737152 4.831700 27 C 13.033126 11.342324 10.983103 4.876846 3.509231 28 C 13.203846 11.689784 11.194417 5.074749 2.595180 29 C 12.168897 10.801825 10.209778 4.229913 3.509901 30 C 10.843292 9.428394 8.869421 2.846412 4.832565 31 C 14.561412 13.095682 12.565201 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556621 16.150034 33 H 2.150959 3.228113 2.128696 7.337063 14.521057 34 H 5.849673 4.197007 4.458624 4.079590 11.144195 35 H 7.404767 6.902259 6.580428 5.470609 10.794032 36 H 6.019959 4.874824 4.031711 2.575208 9.733821 37 H 10.052289 8.035298 8.076490 3.350152 7.730073 38 H 11.846864 9.955581 9.788756 4.091103 5.632997 39 H 13.944171 12.180120 11.881840 5.839026 3.491787 40 H 12.482373 11.275145 10.588583 4.862775 3.493093 41 H 10.065197 8.802945 8.150291 2.480566 5.648540 42 H 3.934049 3.307953 2.069108 4.966078 12.169205 43 H 4.155828 2.792447 2.085175 5.146335 12.506306 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054936 3.612946 1.517824 0.000000 15 C 4.648300 4.115880 2.694935 1.576178 0.000000 16 C 5.027080 5.030185 3.891594 2.589792 1.477062 17 C 5.737470 5.718903 4.986135 3.826821 2.449091 18 C 6.304445 5.854489 5.307239 4.375572 2.812551 19 C 5.799486 4.950675 4.520049 3.903510 2.440594 20 C 4.869296 3.899452 3.187470 2.689088 1.467800 21 C 5.471856 4.787247 2.599107 1.467586 1.586037 22 C 6.607363 6.172972 3.887437 2.619800 2.679883 23 C 8.505729 8.405348 6.089172 4.793031 4.887759 24 C 8.792852 8.376996 6.049968 4.835029 4.714246 25 C 10.190600 9.648027 7.335082 6.190037 5.939854 26 C 11.280837 10.866058 8.499036 7.333469 7.180815 27 C 12.570754 12.058856 9.709661 8.584826 8.346723 28 C 12.874730 12.167452 9.904959 8.852591 8.465658 29 C 11.940607 11.100743 8.933443 7.939702 7.450656 30 C 10.577308 9.797472 7.604973 6.570282 6.121344 31 C 14.269988 13.503939 11.266837 10.247656 9.819884 32 H 1.080236 3.137226 4.463162 4.871249 5.415292 33 H 3.151148 1.079554 2.875935 4.062156 4.426023 34 H 5.111406 5.455365 4.160072 2.758439 2.217991 35 H 7.357925 6.902340 6.352154 5.383923 3.811580 36 H 5.944012 4.883077 2.756833 2.175855 2.211829 37 H 9.280394 9.329736 7.031204 5.733945 5.865827 38 H 11.216998 10.979261 8.583646 7.387447 7.379613 39 H 13.424739 12.994870 10.614519 9.476350 9.296447 40 H 12.362274 11.380567 9.328227 8.420024 7.829794 41 H 9.898654 8.991810 6.910740 5.949469 5.391925 42 H 4.146412 2.666621 1.086123 2.177527 2.913916 43 H 3.904323 3.175800 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781829 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338353 0.000000 21 C 2.639227 3.739880 4.070971 3.655338 2.644568 22 C 3.098713 4.144588 4.660775 4.595731 3.858133 23 C 4.749013 5.604988 6.334498 6.635171 6.124399 24 C 4.811407 5.542678 5.966618 6.145831 5.721626 25 C 6.043972 6.588945 6.820185 7.023081 6.761758 26 C 7.161143 7.706990 8.047627 8.346260 8.090305 27 C 8.347441 8.780942 8.986881 9.287727 9.134583 28 C 8.575612 8.889867 8.868644 9.090892 9.046428 29 C 7.677643 7.950282 7.780270 7.900461 7.887832 30 C 6.370769 6.749024 6.679541 6.776625 6.657968 31 C 9.930873 10.168261 10.061468 10.287615 10.318189 32 H 5.552583 6.185621 6.878978 6.532078 5.709921 33 H 5.514317 6.117239 6.007271 4.923611 3.922189 34 H 1.082048 2.112145 3.396917 3.863786 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478095 4.393594 4.389310 3.711919 2.709432 37 H 5.579436 6.380678 7.197261 7.603378 7.135738 38 H 7.264136 7.900862 8.421285 8.772877 8.435981 39 H 9.232940 9.676683 9.953519 10.304661 10.143022 40 H 8.135373 8.303560 7.946660 7.991640 8.076172 41 H 5.778323 6.116268 5.891966 5.864639 5.767118 42 H 4.308444 5.250512 5.277287 4.279117 2.972928 43 H 4.677027 5.874029 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093736 4.721155 3.028610 2.508383 1.400587 27 C 7.279503 5.973870 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794514 29 C 6.492414 5.521795 4.950471 3.765377 2.422025 30 C 5.132770 4.136953 3.768391 2.486258 1.400036 31 C 8.829586 7.727411 6.620470 5.705550 4.229765 32 H 6.297053 7.320486 9.048922 9.455297 10.881072 33 H 5.004235 6.457190 8.793359 8.604240 9.780483 34 H 2.955122 3.066156 4.302763 4.668351 5.993446 35 H 4.916757 5.316838 6.744170 6.290536 6.954586 36 H 1.085129 2.129933 4.480062 3.913369 4.952055 37 H 4.931858 3.482863 1.080094 2.211295 2.943436 38 H 6.288318 4.840449 2.737642 2.738092 2.162679 39 H 8.220295 6.865257 5.071065 4.653253 3.404501 40 H 6.953422 6.157559 5.889796 4.632796 3.404734 41 H 4.484232 3.744111 4.035089 2.678957 2.147580 42 H 2.758803 4.154202 6.486343 6.218792 7.371939 43 H 3.081958 4.118639 6.094782 6.157264 7.448084 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914073 13.229638 13.601021 12.716248 11.343646 33 H 11.051744 12.176307 12.170676 11.035421 9.787374 34 H 6.966151 8.225455 8.627756 7.874574 6.549013 35 H 8.135634 8.953995 8.743231 7.664272 6.696447 36 H 6.254276 7.324229 7.326280 6.256820 4.969232 37 H 2.922788 4.252807 5.282605 5.303616 4.304191 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392273 2.144589 1.083313 42 H 8.612766 9.734911 9.782072 8.715187 7.447381 43 H 8.515121 9.743149 10.027327 9.145519 7.828111 31 32 33 34 35 31 C 0.000000 32 H 15.008782 0.000000 33 H 13.459411 4.166778 0.000000 34 H 10.014506 5.505067 6.080292 0.000000 35 H 9.845737 7.895450 7.002121 4.191046 0.000000 36 H 8.644330 6.866968 4.866062 3.964627 5.170744 37 H 6.622290 9.745367 9.771670 5.007316 7.547353 38 H 4.583020 11.782022 11.258137 6.909658 8.579256 39 H 2.675574 14.046866 13.148582 9.030530 9.907967 40 H 2.676266 13.178802 11.221705 8.456142 7.752720 41 H 4.596074 10.709186 8.915583 6.112036 5.939329 42 H 11.090697 5.195540 2.573252 4.784618 6.269204 43 H 11.391898 4.810913 3.530577 4.754607 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591052 2.279944 0.000000 39 H 8.313209 4.706318 2.453945 0.000000 40 H 6.588372 6.321215 4.956457 4.302970 0.000000 41 H 4.192256 4.776101 4.296115 4.955309 2.475528 42 H 2.492069 7.491974 8.824306 10.689310 8.994950 43 H 3.226170 6.971183 8.516671 10.593766 9.603699 41 42 43 41 H 0.000000 42 H 6.655160 0.000000 43 H 7.230196 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257175 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7250328906 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6908892325 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1045 319. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 2702 2500. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 -0.000000277 -0.000000115 2 9 -0.000000223 -0.000001722 -0.000000007 3 9 -0.000001243 0.000001133 0.000000084 4 8 0.000001203 0.000000677 -0.000000099 5 1 0.000001269 0.000000795 -0.000000058 6 7 0.000000168 0.000002022 0.000000004 7 7 0.000000866 0.000001537 -0.000000049 8 7 0.000000333 0.000001763 0.000000028 9 7 0.000000055 -0.000000097 -0.000000026 10 7 -0.000001215 -0.000001854 0.000000185 11 6 0.000000720 0.000001637 -0.000000010 12 6 -0.000000063 0.000002048 0.000000049 13 6 0.000000278 0.000001759 -0.000000010 14 6 0.000000291 0.000000728 -0.000000027 15 6 -0.000000193 0.000000365 0.000000014 16 6 0.000000049 -0.000000498 -0.000000014 17 6 -0.000000465 -0.000001149 0.000000031 18 6 -0.000001306 -0.000000847 0.000000088 19 6 -0.000001499 -0.000000119 0.000000095 20 6 -0.000000935 0.000000348 0.000000131 21 6 0.000000091 0.000000613 -0.000000027 22 6 0.000000372 0.000000054 -0.000000019 23 6 0.000001227 -0.000000738 -0.000000143 24 6 0.000000449 -0.000000600 -0.000000034 25 6 0.000000150 -0.000000864 -0.000000047 26 6 0.000000535 -0.000001244 -0.000000030 27 6 0.000000233 -0.000001249 0.000000005 28 6 -0.000000586 -0.000001336 0.000000191 29 6 -0.000001047 -0.000001191 0.000000262 30 6 -0.000000611 -0.000000754 0.000000086 31 6 -0.000000682 -0.000001956 -0.000000466 32 1 0.000001143 0.000001452 -0.000000064 33 1 -0.000000636 0.000002386 0.000000108 34 1 0.000000650 -0.000000640 -0.000000073 35 1 -0.000001653 -0.000001402 0.000000126 36 1 -0.000000409 0.000000907 0.000000071 37 1 0.000001647 -0.000001060 -0.000000147 38 1 0.000001184 -0.000001291 -0.000000140 39 1 0.000000604 -0.000001766 -0.000000139 40 1 -0.000001563 -0.000001046 0.000000087 41 1 -0.000000964 -0.000000525 0.000000060 42 1 -0.000000292 0.000001929 0.000000058 43 1 0.000000730 0.000002070 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002386 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000071 Search for a local minimum. Step number 140 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= 2.41D-11 DEPred=-1.15D-11 R=-2.10D+00 Trust test=-2.10D+00 RLast= 2.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-9.35423196D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47668 0.52332 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 0.00000 -0.00000 0.00000 2.53807 R4 2.55200 -0.00000 -0.00000 0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 0.00000 2.59916 R7 2.56054 0.00000 -0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53272 0.00000 -0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 0.00000 -0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 -0.00000 0.00000 0.00000 2.86827 R19 2.05248 0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 0.00000 -0.00000 -0.00000 2.06517 R21 2.97854 0.00000 -0.00000 0.00000 0.00000 2.97855 R22 2.77334 0.00000 0.00000 -0.00000 -0.00000 2.77334 R23 2.79124 -0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 0.00000 0.00000 2.99718 R26 2.54527 -0.00000 -0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 -0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 -0.00000 0.00000 0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 -0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 -0.00000 0.00000 0.00000 2.64568 R39 2.61820 0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 0.00000 0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 -0.00000 0.00000 -0.00000 2.04716 A1 1.55417 -0.00000 0.00000 -0.00000 0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 -0.00000 0.00000 0.00000 1.79365 A5 1.91029 0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 0.00000 0.00000 2.27729 A8 1.94944 -0.00000 0.00000 -0.00000 0.00000 1.94944 A9 2.00039 0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 -0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 -0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 -0.00000 -0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 0.00000 0.00000 1.89002 A17 1.90531 0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 0.00000 -0.00000 0.00000 0.00000 1.96232 A19 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 0.00000 -0.00000 2.00804 A24 2.11435 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 -0.00000 0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 -0.00000 0.00000 0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 0.00000 0.00000 2.07616 A30 2.09335 0.00000 -0.00000 -0.00000 -0.00000 2.09335 A31 2.09809 0.00000 -0.00000 0.00000 0.00000 2.09809 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 0.00000 0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 0.00000 0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 0.00000 0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 0.00000 0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 0.00000 0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 0.00000 0.00000 2.10810 A44 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 -0.00000 -0.00000 2.02696 A46 2.12946 -0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 0.00000 0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 0.00000 -0.00000 0.00000 0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 0.00000 -0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 -0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 0.00000 -0.00000 0.00000 0.00000 2.08788 A60 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 -0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 -0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 -0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 -0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 0.00000 2.07990 A75 2.09559 0.00000 -0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 -0.00000 0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 -0.00000 0.00000 0.00000 3.12291 D5 -0.84934 -0.00000 -0.00000 0.00000 -0.00000 -0.84934 D6 1.68032 0.00000 -0.00000 0.00000 -0.00000 1.68032 D7 2.90251 -0.00000 -0.00000 0.00000 -0.00000 2.90251 D8 -0.00796 -0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 -0.00000 0.00000 0.00000 3.13446 D10 0.00703 0.00000 -0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 0.00000 0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 0.00000 -0.00000 0.00000 0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 0.00000 0.00000 -3.11981 D19 0.01967 0.00000 -0.00000 0.00000 0.00000 0.01967 D20 -0.84167 0.00000 0.00000 -0.00000 -0.00000 -0.84167 D21 -2.99532 0.00000 0.00000 -0.00000 -0.00000 -2.99532 D22 1.21492 0.00000 0.00000 -0.00000 -0.00000 1.21492 D23 2.27161 0.00000 0.00000 -0.00000 -0.00000 2.27161 D24 0.11795 0.00000 0.00000 -0.00001 -0.00000 0.11795 D25 -1.95499 0.00000 0.00000 -0.00001 -0.00000 -1.95499 D26 -0.00365 -0.00000 -0.00000 0.00000 -0.00000 -0.00365 D27 -3.13043 -0.00000 -0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 -0.00000 -0.00000 -3.13483 D30 1.17678 0.00000 0.00000 -0.00000 0.00000 1.17678 D31 -1.31005 0.00000 0.00000 0.00000 0.00000 -1.31005 D32 -2.61581 0.00000 0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 0.00000 0.00000 0.00000 0.00000 0.80094 D35 -0.50483 0.00000 0.00000 0.00000 0.00000 -0.50482 D36 -0.89807 0.00000 0.00000 0.00000 0.00000 -0.89807 D37 2.89829 0.00000 0.00000 0.00000 0.00000 2.89829 D38 1.59253 0.00000 0.00000 0.00000 0.00000 1.59253 D39 -0.03307 0.00000 0.00000 -0.00000 -0.00000 -0.03307 D40 -2.58384 0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44362 0.00000 0.00000 -0.00000 -0.00000 2.44362 D42 -0.10716 0.00000 -0.00000 -0.00000 -0.00000 -0.10716 D43 0.08074 -0.00000 -0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 0.00000 0.00000 -0.00000 0.00000 0.19780 D47 -2.87880 -0.00000 -0.00000 0.00000 0.00000 -2.87880 D48 0.27920 -0.00000 -0.00000 0.00000 0.00000 0.27920 D49 -0.25760 -0.00000 -0.00000 0.00000 0.00000 -0.25760 D50 2.90040 -0.00000 -0.00000 0.00000 0.00000 2.90040 D51 2.30480 0.00000 -0.00000 0.00000 0.00000 2.30481 D52 -0.82038 0.00000 -0.00000 0.00000 0.00000 -0.82038 D53 0.02713 -0.00000 0.00000 -0.00000 -0.00000 0.02713 D54 3.06912 -0.00000 0.00000 -0.00000 -0.00000 3.06911 D55 -2.54456 0.00000 0.00000 -0.00000 -0.00000 -2.54457 D56 0.49742 -0.00000 0.00000 -0.00000 -0.00000 0.49742 D57 1.18261 0.00000 0.00000 -0.00000 -0.00000 1.18260 D58 -2.05859 0.00000 0.00000 -0.00000 -0.00000 -2.05859 D59 -0.23421 -0.00000 0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57215 -0.00000 0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 -0.00000 0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 0.00000 0.00000 -0.05683 D63 3.12939 0.00000 0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 0.00000 0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 -0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 0.00000 -0.00000 -0.00000 -2.84724 D68 0.46482 -0.00000 0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 0.00000 0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 0.00000 0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 0.00000 0.00000 2.70798 D73 2.79024 -0.00000 -0.00000 0.00000 0.00000 2.79024 D74 -0.24872 0.00000 -0.00000 0.00000 0.00000 -0.24871 D75 -0.05479 0.00000 -0.00000 -0.00000 -0.00000 -0.05479 D76 3.07014 0.00000 0.00000 -0.00001 -0.00001 3.07013 D77 1.28102 -0.00000 -0.00000 -0.00000 -0.00000 1.28102 D78 -1.87724 0.00000 -0.00000 -0.00000 -0.00001 -1.87724 D79 -2.67223 -0.00000 -0.00000 -0.00000 -0.00000 -2.67223 D80 0.45270 0.00000 -0.00000 -0.00000 -0.00000 0.45270 D81 0.00751 -0.00000 -0.00000 0.00000 0.00000 0.00751 D82 3.13898 -0.00000 -0.00000 0.00000 0.00000 3.13899 D83 -3.12192 0.00000 -0.00000 -0.00000 -0.00000 -3.12192 D84 0.00956 -0.00000 -0.00000 0.00000 -0.00000 0.00956 D85 -2.95257 -0.00000 -0.00000 -0.00000 -0.00001 -2.95258 D86 0.18959 -0.00000 -0.00000 -0.00000 -0.00001 0.18958 D87 0.19956 -0.00000 -0.00000 -0.00000 -0.00001 0.19956 D88 -2.94146 -0.00000 -0.00000 -0.00000 -0.00001 -2.94147 D89 -3.13207 0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 0.00000 0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 0.00000 -0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 0.00000 0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 -0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 0.00000 0.00000 -3.14019 D99 3.12471 0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 0.00000 0.00000 -0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 -0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 0.00000 0.00000 -0.00437 D105 0.00335 0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 -0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.139569D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721786 5.243774 7.310617 2 9 0 -1.084178 8.017414 3.886561 3 9 0 3.937964 9.708418 4.055854 4 8 0 3.114104 5.633794 4.849466 5 1 0 3.284150 5.418552 3.910725 6 7 0 5.213053 7.482204 0.928348 7 7 0 4.354777 6.046536 2.436341 8 7 0 4.959652 7.083874 3.063295 9 7 0 2.065422 7.505622 8.473206 10 7 0 -0.534327 9.408714 15.377023 11 6 0 4.530807 6.334512 1.159238 12 6 0 5.460308 7.926988 2.149627 13 6 0 4.959976 7.156860 4.514403 14 6 0 3.561061 6.918548 5.052951 15 6 0 2.448732 8.030805 4.953213 16 6 0 1.090562 7.559619 4.613993 17 6 0 0.150177 8.435675 4.211073 18 6 0 0.392166 9.854490 4.357264 19 6 0 1.681670 10.263472 4.334090 20 6 0 2.691138 9.395234 4.469469 21 6 0 3.116187 7.540186 6.305733 22 6 0 2.334969 6.873602 7.367693 23 6 0 1.062581 5.467387 8.877200 24 6 0 1.343709 6.721208 9.345026 25 6 0 0.941887 7.282066 10.649766 26 6 0 0.408154 6.470609 11.658880 27 6 0 0.024715 7.012442 12.875014 28 6 0 0.177411 8.385440 13.100777 29 6 0 0.716156 9.205942 12.103710 30 6 0 1.093993 8.652876 10.890269 31 6 0 -0.216136 8.951367 14.359662 32 1 0 4.154113 5.693279 0.375765 33 1 0 5.983930 8.833304 2.413913 34 1 0 0.855415 6.507552 4.707196 35 1 0 -0.445403 10.491007 4.637722 36 1 0 3.761010 8.313051 6.711181 37 1 0 0.503642 4.675717 9.354117 38 1 0 0.298268 5.402922 11.505193 39 1 0 -0.386253 6.376962 13.651008 40 1 0 0.835058 10.268802 12.280779 41 1 0 1.511593 9.282067 10.113548 42 1 0 5.357471 8.124373 4.806944 43 1 0 5.603530 6.368734 4.913147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224047 0.000000 3 F 5.952980 5.301893 0.000000 4 O 2.854457 4.922846 4.232154 0.000000 5 H 3.745770 5.083007 4.341829 0.977998 0.000000 6 N 7.611364 6.978008 4.045142 4.816365 4.107785 7 N 5.597824 5.964037 4.025659 2.744594 1.927281 8 N 5.648848 6.170669 2.986176 2.949439 2.509729 9 N 2.566253 5.587417 5.279367 4.211290 5.163079 10 N 9.354340 11.587440 12.176210 11.763950 12.727064 11 C 6.849801 6.465176 4.486099 4.014454 3.156551 12 C 6.914622 6.771662 3.020716 4.248828 3.758906 13 C 4.686639 6.137307 2.786614 2.416452 2.488882 14 C 3.359294 4.913880 2.986575 1.375416 1.905609 15 C 3.722008 3.690445 2.416082 2.489808 2.934036 16 C 3.610175 2.338424 3.610617 2.803387 3.144930 17 C 4.718618 1.343088 3.998912 4.128311 4.360622 18 C 5.634614 2.403332 3.561582 5.046334 5.314180 19 C 5.835982 3.590958 2.340164 4.873541 5.120589 20 C 5.123123 4.060934 1.350458 3.804173 4.059293 21 C 2.868389 4.870648 3.230867 2.398968 3.203998 22 C 1.742294 5.011702 4.644788 2.913013 3.868946 23 C 1.714274 6.001474 7.035591 4.523171 5.440921 24 C 2.542552 6.113070 6.605219 4.952457 5.915560 25 C 3.989084 7.098353 7.638281 6.409275 7.373842 26 C 4.705119 8.064032 8.986043 7.374995 8.331392 27 C 6.080358 9.112184 10.017953 8.709444 9.670723 28 C 6.766174 9.307461 9.884465 9.180406 10.144520 29 C 6.299508 8.495607 8.683347 8.434124 9.384237 30 C 4.982972 7.362076 7.477404 7.048901 7.998229 31 C 8.197001 10.550431 11.135444 10.608516 11.572081 32 H 7.362774 6.720639 5.450791 4.593382 3.650788 33 H 7.418106 7.265846 2.765460 4.940110 4.603236 34 H 3.020850 2.591360 4.491314 2.425979 2.778317 35 H 6.274912 2.662882 4.490537 6.025566 6.337814 36 H 3.733392 5.616202 3.004850 3.326092 4.055622 37 H 2.445906 6.601688 8.074295 5.293798 6.157398 38 H 4.432404 8.172532 9.342234 7.230556 8.160373 39 H 6.777058 9.925856 11.039223 9.501155 10.452920 40 H 7.123181 8.900287 8.808601 9.049959 9.979017 41 H 4.920204 6.863872 6.539473 6.602158 7.519555 42 H 5.271094 6.507948 2.255733 3.352236 3.524675 43 H 4.699078 6.964012 3.829170 2.596426 2.699484 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175146 6.619200 6.149925 0.000000 10 N 15.668696 14.236180 13.682711 7.618605 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402977 12 C 1.323061 2.200114 1.340256 7.189607 14.597779 13 C 3.609666 2.432576 1.452942 4.916523 12.379609 14 C 4.478743 2.870024 2.437647 3.778854 11.382425 15 C 4.913448 3.728937 3.282253 3.579538 10.929460 16 C 5.530362 4.205555 4.195338 3.980803 11.040935 17 C 6.108854 5.151341 5.125994 4.764340 11.229149 18 C 6.373864 5.821747 5.496599 5.025728 11.067619 19 C 5.639610 5.341302 4.740246 4.988515 11.295469 20 C 4.749660 4.256181 3.530704 4.471249 11.374469 21 C 5.772042 4.328658 3.757657 2.408992 9.955198 22 C 7.079473 5.392763 5.045892 1.301639 8.877444 23 C 9.190764 7.256626 7.183431 2.307229 7.767360 24 C 9.294698 7.566481 7.257184 1.377042 6.865471 25 C 10.620211 8.979683 8.586982 2.459618 5.389694 26 C 11.800623 10.040463 9.745579 3.737153 4.831699 27 C 13.033125 11.342323 10.983102 4.876846 3.509230 28 C 13.203846 11.689783 11.194415 5.074749 2.595180 29 C 12.168897 10.801825 10.209776 4.229913 3.509901 30 C 10.843293 9.428394 8.869420 2.846412 4.832564 31 C 14.561412 13.095681 12.565198 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556621 16.150036 33 H 2.150959 3.228113 2.128696 7.337062 14.521053 34 H 5.849671 4.197006 4.458624 4.079595 11.144206 35 H 7.404760 6.902255 6.580425 5.470622 10.794066 36 H 6.019958 4.874823 4.031711 2.575207 9.733818 37 H 10.052288 8.035298 8.076490 3.350153 7.730073 38 H 11.846864 9.955581 9.788756 4.091104 5.632996 39 H 13.944170 12.180120 11.881839 5.839026 3.491787 40 H 12.482374 11.275145 10.588581 4.862774 3.493093 41 H 10.065198 8.802946 8.150290 2.480565 5.648540 42 H 3.934049 3.307953 2.069108 4.966077 12.169199 43 H 4.155829 2.792447 2.085175 5.146333 12.506297 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054936 3.612946 1.517824 0.000000 15 C 4.648300 4.115879 2.694936 1.576178 0.000000 16 C 5.027077 5.030183 3.891593 2.589792 1.477062 17 C 5.737464 5.718899 4.986135 3.826821 2.449091 18 C 6.304439 5.854484 5.307239 4.375572 2.812551 19 C 5.799482 4.950671 4.520049 3.903510 2.440595 20 C 4.869294 3.899450 3.187470 2.689088 1.467800 21 C 5.471856 4.787246 2.599107 1.467586 1.586037 22 C 6.607363 6.172972 3.887437 2.619800 2.679884 23 C 8.505729 8.405347 6.089171 4.793031 4.887760 24 C 8.792852 8.376995 6.049967 4.835028 4.714249 25 C 10.190600 9.648026 7.335080 6.190037 5.939858 26 C 11.280837 10.866057 8.499034 7.333469 7.180818 27 C 12.570754 12.058855 9.709659 8.584825 8.346727 28 C 12.874731 12.167450 9.904956 8.852590 8.465663 29 C 11.940608 11.100741 8.933438 7.939701 7.450663 30 C 10.577309 9.797471 7.604969 6.570281 6.121350 31 C 14.269989 13.503937 11.266832 10.247655 9.819890 32 H 1.080236 3.137226 4.463162 4.871249 5.415292 33 H 3.151148 1.079554 2.875935 4.062155 4.426022 34 H 5.111405 5.455364 4.160072 2.758439 2.217991 35 H 7.357918 6.902335 6.352154 5.383923 3.811581 36 H 5.944012 4.883076 2.756834 2.175855 2.211829 37 H 9.280393 9.329736 7.031203 5.733945 5.865828 38 H 11.216998 10.979261 8.583646 7.387447 7.379615 39 H 13.424739 12.994869 10.614517 9.476349 9.296450 40 H 12.362276 11.380565 9.328222 8.420023 7.829802 41 H 9.898656 8.991808 6.910736 5.949469 5.391933 42 H 4.146412 2.666621 1.086123 2.177527 2.913917 43 H 3.904323 3.175800 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639227 3.739882 4.070973 3.655339 2.644567 22 C 3.098715 4.144591 4.660779 4.595734 3.858133 23 C 4.749016 5.604994 6.334505 6.635175 6.124400 24 C 4.811412 5.542687 5.966629 6.145839 5.721629 25 C 6.043980 6.588959 6.820201 7.023092 6.761763 26 C 7.161150 7.707001 8.047640 8.346269 8.090308 27 C 8.347449 8.780957 8.986897 9.287738 9.134588 28 C 8.575624 8.889887 8.868666 9.090907 9.046435 29 C 7.677657 7.950305 7.780296 7.900479 7.887840 30 C 6.370782 6.749046 6.679565 6.776641 6.657976 31 C 9.930885 10.168282 10.061492 10.287632 10.318196 32 H 5.552580 6.185615 6.878972 6.532074 5.709920 33 H 5.514315 6.117235 6.007267 4.923607 3.922188 34 H 1.082048 2.112145 3.396917 3.863787 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478096 4.393596 4.389312 3.711921 2.709432 37 H 5.579439 6.380683 7.197267 7.603383 7.135739 38 H 7.264139 7.900868 8.421293 8.772883 8.435983 39 H 9.232947 9.676695 9.953533 10.304671 10.143026 40 H 8.135390 8.303587 7.946691 7.991661 8.076182 41 H 5.778339 6.116293 5.891993 5.864658 5.767127 42 H 4.308444 5.250512 5.277288 4.279118 2.972929 43 H 4.677027 5.874028 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093737 4.721155 3.028610 2.508383 1.400587 27 C 7.279504 5.973871 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794514 29 C 6.492413 5.521795 4.950472 3.765377 2.422025 30 C 5.132769 4.136953 3.768392 2.486258 1.400036 31 C 8.829586 7.727410 6.620470 5.705550 4.229765 32 H 6.297053 7.320486 9.048922 9.455298 10.881073 33 H 5.004234 6.457189 8.793358 8.604239 9.780481 34 H 2.955122 3.066157 4.302765 4.668356 5.993453 35 H 4.916760 5.316844 6.744179 6.290549 6.954606 36 H 1.085129 2.129933 4.480062 3.913368 4.952054 37 H 4.931858 3.482863 1.080094 2.211295 2.943436 38 H 6.288319 4.840450 2.737642 2.738092 2.162679 39 H 8.220295 6.865257 5.071065 4.653253 3.404501 40 H 6.953422 6.157559 5.889797 4.632796 3.404733 41 H 4.484231 3.744111 4.035090 2.678957 2.147580 42 H 2.758803 4.154201 6.486343 6.218790 7.371936 43 H 3.081958 4.118638 6.094781 6.157261 7.448080 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425787 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454240 3.720513 32 H 11.914073 13.229639 13.601022 12.716251 11.343648 33 H 11.051743 12.176306 12.170674 11.035419 9.787372 34 H 6.966155 8.225462 8.627766 7.874587 6.549025 35 H 8.135651 8.954016 8.743261 7.664306 6.696477 36 H 6.254275 7.324228 7.326278 6.256816 4.969229 37 H 2.922788 4.252807 5.282606 5.303617 4.304192 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872373 3.407881 2.156838 1.084049 2.147506 41 H 3.392629 3.871395 3.392273 2.144589 1.083313 42 H 8.612765 9.734908 9.782067 8.715182 7.447376 43 H 8.515118 9.743144 10.027320 9.145511 7.828104 31 32 33 34 35 31 C 0.000000 32 H 15.008784 0.000000 33 H 13.459408 4.166778 0.000000 34 H 10.014517 5.505066 6.080291 0.000000 35 H 9.845769 7.895443 7.002116 4.191046 0.000000 36 H 8.644327 6.866967 4.866061 3.964627 5.170748 37 H 6.622291 9.745367 9.771669 5.007318 7.547361 38 H 4.583019 11.782021 11.258137 6.909659 8.579267 39 H 2.675573 14.046866 13.148580 9.030535 9.907987 40 H 2.676266 13.178805 11.221701 8.456156 7.752759 41 H 4.596074 10.709189 8.915579 6.112049 5.939363 42 H 11.090691 5.195540 2.573253 4.784618 6.269205 43 H 11.391889 4.810913 3.530578 4.754606 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591053 2.279942 0.000000 39 H 8.313208 4.706317 2.453945 0.000000 40 H 6.588366 6.321217 4.956457 4.302970 0.000000 41 H 4.192250 4.776103 4.296115 4.955309 2.475528 42 H 2.492069 7.491974 8.824306 10.689308 8.994943 43 H 3.226171 6.971182 8.516670 10.593762 9.603690 41 42 43 41 H 0.000000 42 H 6.655154 0.000000 43 H 7.230188 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257172 0.0643487 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7247847378 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6906410856 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2675. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2024 750. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2675. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2427 1999. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001292 -0.000000290 -0.000000140 2 9 -0.000000183 -0.000001730 -0.000000003 3 9 -0.000001094 0.000001182 0.000000100 4 8 0.000001195 0.000000726 -0.000000047 5 1 0.000001306 0.000000792 -0.000000103 6 7 0.000000098 0.000002074 0.000000050 7 7 0.000000968 0.000001418 -0.000000056 8 7 0.000000286 0.000001812 0.000000002 9 7 0.000000017 -0.000000159 -0.000000006 10 7 -0.000001118 -0.000001972 -0.000000048 11 6 0.000000787 0.000001614 0.000000021 12 6 -0.000000084 0.000002060 0.000000011 13 6 0.000000228 0.000001742 -0.000000006 14 6 0.000000277 0.000000668 -0.000000062 15 6 -0.000000106 0.000000361 0.000000084 16 6 -0.000000022 -0.000000513 -0.000000020 17 6 -0.000000456 -0.000001033 0.000000001 18 6 -0.000001176 -0.000000859 0.000000114 19 6 -0.000001606 -0.000000233 0.000000135 20 6 -0.000001160 0.000000426 0.000000034 21 6 0.000000042 0.000000597 -0.000000047 22 6 0.000000441 0.000000073 0.000000064 23 6 0.000001301 -0.000000717 -0.000000097 24 6 0.000000422 -0.000000544 -0.000000053 25 6 0.000000140 -0.000000850 -0.000000023 26 6 0.000000645 -0.000001209 -0.000000127 27 6 0.000000265 -0.000001606 -0.000000081 28 6 -0.000000512 -0.000001474 -0.000000073 29 6 -0.000000931 -0.000001006 -0.000000053 30 6 -0.000000671 -0.000000868 -0.000000010 31 6 -0.000000957 -0.000001561 0.000000385 32 1 0.000001157 0.000001442 -0.000000073 33 1 -0.000000671 0.000002412 0.000000102 34 1 0.000000645 -0.000000684 -0.000000060 35 1 -0.000001634 -0.000001410 0.000000093 36 1 -0.000000402 0.000000921 0.000000080 37 1 0.000001628 -0.000001062 -0.000000149 38 1 0.000001207 -0.000001282 -0.000000120 39 1 0.000000612 -0.000001772 -0.000000055 40 1 -0.000001616 -0.000000980 0.000000123 41 1 -0.000001017 -0.000000522 0.000000067 42 1 -0.000000297 0.000001960 0.000000059 43 1 0.000000753 0.000002054 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002412 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 0.000000280 RMS 0.000000033 Search for a local minimum. Step number 141 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= -3.41D-11 DEPred=-1.14D-12 R= 2.99D+01 Trust test= 2.99D+01 RLast= 1.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.01955350D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38950854D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 -0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 0.00000 0.00000 0.00000 2.97855 R22 2.77334 0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99718 -0.00000 0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 -0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 0.00000 0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 -0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 -0.00000 0.00000 0.00000 0.00000 1.92440 A16 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09810 A32 2.08312 0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 -0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00000 2.11885 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 0.00000 0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 -0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 -0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 0.00000 0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A61 2.10750 0.00000 0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 0.00000 0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 -0.00000 -0.00000 3.12291 D5 -0.84934 0.00000 0.00000 0.00000 0.00000 -0.84933 D6 1.68032 -0.00000 0.00000 0.00000 0.00000 1.68033 D7 2.90251 0.00000 0.00000 0.00000 0.00000 2.90251 D8 -0.00796 0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 0.00000 0.00000 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11981 0.00000 0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 -0.00000 0.00000 -0.00000 -0.00000 0.01966 D20 -0.84167 -0.00000 0.00000 0.00000 0.00000 -0.84167 D21 -2.99532 -0.00000 0.00000 0.00000 0.00000 -2.99532 D22 1.21492 -0.00000 0.00000 0.00000 0.00000 1.21492 D23 2.27161 -0.00000 0.00000 0.00000 0.00000 2.27161 D24 0.11795 0.00000 0.00000 0.00000 0.00000 0.11796 D25 -1.95499 0.00000 0.00000 0.00000 0.00000 -1.95499 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 -0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17678 -0.00000 0.00000 -0.00000 -0.00000 1.17677 D31 -1.31005 -0.00000 0.00000 -0.00001 -0.00001 -1.31006 D32 -2.61581 0.00000 0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 -0.00000 0.00000 -0.00000 -0.00000 -2.99542 D34 0.80094 -0.00000 0.00000 -0.00001 -0.00001 0.80093 D35 -0.50482 0.00000 0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89807 -0.00000 0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 -0.00001 -0.00001 2.89828 D38 1.59253 0.00000 0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 -0.00000 0.00000 0.00001 0.00001 2.44362 D42 -0.10716 0.00000 0.00000 0.00001 0.00001 -0.10715 D43 0.08074 -0.00000 0.00000 -0.00001 -0.00001 0.08074 D44 2.67714 -0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 -0.00001 -0.00001 -2.39860 D46 0.19780 -0.00000 0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 -0.00000 0.00000 -0.00000 -0.00000 -2.87880 D48 0.27920 -0.00000 0.00000 -0.00000 -0.00000 0.27920 D49 -0.25760 -0.00000 0.00000 -0.00000 -0.00000 -0.25760 D50 2.90040 0.00000 0.00000 -0.00000 -0.00000 2.90040 D51 2.30481 -0.00000 0.00000 -0.00000 -0.00000 2.30481 D52 -0.82038 -0.00000 0.00000 -0.00000 -0.00000 -0.82038 D53 0.02713 -0.00000 0.00000 0.00000 0.00000 0.02713 D54 3.06911 0.00000 0.00000 0.00000 0.00000 3.06911 D55 -2.54457 -0.00000 0.00000 0.00000 0.00000 -2.54456 D56 0.49742 0.00000 0.00000 0.00000 0.00000 0.49742 D57 1.18260 0.00000 0.00000 0.00000 0.00000 1.18261 D58 -2.05859 0.00000 0.00000 0.00000 0.00000 -2.05859 D59 -0.23421 0.00000 0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 0.00000 0.00000 0.00000 0.00000 -2.57215 D61 2.28111 -0.00000 0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D64 -0.20668 -0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46482 -0.00000 0.00000 0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 0.00000 0.00000 -0.00000 -0.00000 2.70798 D73 2.79024 0.00000 0.00000 -0.00000 -0.00000 2.79024 D74 -0.24871 -0.00000 0.00000 -0.00000 -0.00000 -0.24872 D75 -0.05479 0.00000 0.00000 0.00002 0.00002 -0.05477 D76 3.07013 0.00000 0.00000 0.00003 0.00003 3.07016 D77 1.28102 0.00000 0.00000 0.00002 0.00002 1.28104 D78 -1.87724 0.00000 0.00000 0.00002 0.00002 -1.87722 D79 -2.67223 0.00000 0.00000 0.00002 0.00002 -2.67221 D80 0.45270 0.00000 0.00000 0.00002 0.00002 0.45272 D81 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13898 D83 -3.12192 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95258 0.00000 0.00000 0.00003 0.00003 -2.95255 D86 0.18958 0.00000 0.00000 0.00003 0.00003 0.18961 D87 0.19956 0.00000 0.00000 0.00003 0.00003 0.19959 D88 -2.94147 0.00000 0.00000 0.00003 0.00003 -2.94144 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 -0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13406 -0.00000 0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 0.00000 0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.991261D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721816 5.243759 7.310625 2 9 0 -1.084179 8.017452 3.886617 3 9 0 3.937980 9.708412 4.055854 4 8 0 3.114098 5.633790 4.849456 5 1 0 3.284138 5.418553 3.910713 6 7 0 5.213038 7.482199 0.928334 7 7 0 4.354761 6.046532 2.436328 8 7 0 4.959645 7.083865 3.063281 9 7 0 2.065433 7.505615 8.473205 10 7 0 -0.534378 9.408727 15.376994 11 6 0 4.530785 6.334511 1.159224 12 6 0 5.460302 7.926977 2.149613 13 6 0 4.959978 7.156847 4.514389 14 6 0 3.561065 6.918540 5.052946 15 6 0 2.448745 8.030807 4.953225 16 6 0 1.090567 7.559635 4.614019 17 6 0 0.150185 8.435701 4.211116 18 6 0 0.392187 9.854513 4.357312 19 6 0 1.681694 10.263484 4.334124 20 6 0 2.691156 9.395237 4.469485 21 6 0 3.116208 7.540174 6.305736 22 6 0 2.334989 6.873591 7.367697 23 6 0 1.062606 5.467374 8.877206 24 6 0 1.343721 6.721201 9.345025 25 6 0 0.941887 7.282063 10.649760 26 6 0 0.408187 6.470602 11.658888 27 6 0 0.024735 7.012439 12.875016 28 6 0 0.177385 8.385445 13.100758 29 6 0 0.716098 9.205952 12.103677 30 6 0 1.093948 8.652882 10.890243 31 6 0 -0.216176 8.951377 14.359637 32 1 0 4.154083 5.693282 0.375751 33 1 0 5.983932 8.833289 2.413899 34 1 0 0.855412 6.507569 4.707219 35 1 0 -0.445373 10.491035 4.637785 36 1 0 3.761041 8.313029 6.711184 37 1 0 0.503668 4.675705 9.354124 38 1 0 0.298339 5.402909 11.505216 39 1 0 -0.386208 6.376956 13.651021 40 1 0 0.834965 10.268819 12.280731 41 1 0 1.511525 9.282075 10.113511 42 1 0 5.357479 8.124357 4.806930 43 1 0 5.603531 6.368716 4.913127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224061 0.000000 3 F 5.952986 5.301893 0.000000 4 O 2.854457 4.922847 4.232154 0.000000 5 H 3.745772 5.083015 4.341827 0.977998 0.000000 6 N 7.611366 6.978027 4.045143 4.816364 4.107782 7 N 5.597823 5.964052 4.025660 2.744593 1.927278 8 N 5.648846 6.170678 2.986177 2.949437 2.509726 9 N 2.566254 5.587380 5.279369 4.211292 5.163081 10 N 9.354340 11.587351 12.176206 11.763952 12.727064 11 C 6.849802 6.465197 4.486100 4.014452 3.156548 12 C 6.914621 6.771676 3.020717 4.248827 3.758903 13 C 4.686633 6.137309 2.786615 2.416453 2.488881 14 C 3.359292 4.913880 2.986578 1.375416 1.905609 15 C 3.722015 3.690445 2.416082 2.489810 2.934039 16 C 3.610186 2.338424 3.610617 2.803388 3.144936 17 C 4.718631 1.343088 3.998912 4.128312 4.360629 18 C 5.634627 2.403332 3.561582 5.046335 5.314185 19 C 5.835993 3.590957 2.340164 4.873542 5.120591 20 C 5.123131 4.060934 1.350458 3.804174 4.059294 21 C 2.868389 4.870645 3.230872 2.398969 3.203999 22 C 1.742294 5.011690 4.644793 2.913014 3.868948 23 C 1.714274 6.001463 7.035596 4.523171 5.440923 24 C 2.542553 6.113035 6.605221 4.952458 5.915561 25 C 3.989084 7.098299 7.638281 6.409276 7.373843 26 C 4.705120 8.064000 8.986044 7.374996 8.331393 27 C 6.080358 9.112138 10.017953 8.709446 9.670724 28 C 6.766173 9.307383 9.884463 9.180407 10.144520 29 C 6.299507 8.495506 8.683343 8.434125 9.384236 30 C 4.982971 7.361983 7.477401 7.048902 7.998228 31 C 8.197000 10.550346 11.135442 10.608518 11.572081 32 H 7.362776 6.720664 5.450792 4.593380 3.650785 33 H 7.418105 7.265856 2.765461 4.940109 4.603233 34 H 3.020860 2.591360 4.491314 2.425980 2.778324 35 H 6.274926 2.662882 4.490537 6.025567 6.337819 36 H 3.733388 5.616200 3.004860 3.326092 4.055622 37 H 2.445907 6.601679 8.074299 5.293799 6.157399 38 H 4.432405 8.172530 9.342235 7.230557 8.160375 39 H 6.777058 9.925824 11.039223 9.501157 10.452922 40 H 7.123179 8.900165 8.808596 9.049961 9.979015 41 H 4.920202 6.863757 6.539469 6.602158 7.519552 42 H 5.271089 6.507946 2.255732 3.352236 3.524673 43 H 4.699067 6.964015 3.829171 2.596429 2.699486 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175148 6.619202 6.149928 0.000000 10 N 15.668697 14.236182 13.682719 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402976 12 C 1.323061 2.200114 1.340256 7.189610 14.597787 13 C 3.609666 2.432576 1.452942 4.916528 12.379624 14 C 4.478745 2.870025 2.437647 3.778854 11.382427 15 C 4.913455 3.728943 3.282257 3.579526 10.929439 16 C 5.530374 4.205566 4.195344 3.980779 11.040888 17 C 6.108871 5.151355 5.126002 4.764308 11.229080 18 C 6.373881 5.821760 5.496606 5.025698 11.067549 19 C 5.639623 5.341311 4.740252 4.988495 11.295422 20 C 4.749668 4.256187 3.530707 4.471239 11.374445 21 C 5.772045 4.328660 3.757657 2.408993 9.955199 22 C 7.079475 5.392764 5.045892 1.301639 8.877445 23 C 9.190765 7.256626 7.183430 2.307229 7.767359 24 C 9.294699 7.566481 7.257185 1.377042 6.865472 25 C 10.620212 8.979683 8.586985 2.459618 5.389694 26 C 11.800623 10.040463 9.745579 3.737151 4.831700 27 C 13.033126 11.342324 10.983104 4.876845 3.509231 28 C 13.203847 11.689784 11.194421 5.074749 2.595180 29 C 12.168899 10.801826 10.209785 4.229915 3.509901 30 C 10.843294 9.428395 8.869428 2.846415 4.832565 31 C 14.561413 13.095683 12.565205 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556621 16.150030 33 H 2.150959 3.228113 2.128696 7.337066 14.521065 34 H 5.849682 4.197016 4.458629 4.079570 11.144161 35 H 7.404778 6.902268 6.580433 5.470587 10.793976 36 H 6.019961 4.874824 4.031711 2.575213 9.733829 37 H 10.052289 8.035297 8.076489 3.350152 7.730071 38 H 11.846863 9.955579 9.788752 4.091099 5.632997 39 H 13.944170 12.180120 11.881839 5.839024 3.491787 40 H 12.482376 11.275147 10.588593 4.862777 3.493093 41 H 10.065199 8.802947 8.150301 2.480570 5.648541 42 H 3.934049 3.307953 2.069108 4.966083 12.169217 43 H 4.155828 2.792447 2.085175 5.146341 12.506323 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612948 1.517824 0.000000 15 C 4.648307 4.115884 2.694935 1.576179 0.000000 16 C 5.027091 5.030191 3.891594 2.589792 1.477063 17 C 5.737483 5.718911 4.986136 3.826821 2.449091 18 C 6.304457 5.854495 5.307239 4.375572 2.812551 19 C 5.799495 4.950680 4.520048 3.903511 2.440594 20 C 4.869302 3.899456 3.187469 2.689089 1.467800 21 C 5.471858 4.787248 2.599105 1.467586 1.586036 22 C 6.607364 6.172974 3.887437 2.619800 2.679881 23 C 8.505729 8.405348 6.089170 4.793030 4.887759 24 C 8.792852 8.376998 6.049971 4.835028 4.714240 25 C 10.190599 9.648030 7.335087 6.190037 5.939844 26 C 11.280837 10.866057 8.499035 7.333468 7.180810 27 C 12.570754 12.058857 9.709663 8.584825 8.346716 28 C 12.874730 12.167456 9.904967 8.852592 8.465644 29 C 11.940606 11.100750 8.933456 7.939704 7.450637 30 C 10.577307 9.797479 7.604986 6.570285 6.121325 31 C 14.269987 13.503944 11.266846 10.247657 9.819870 32 H 1.080236 3.137226 4.463162 4.871250 5.415300 33 H 3.151148 1.079554 2.875935 4.062157 4.426025 34 H 5.111417 5.455372 4.160072 2.758438 2.217991 35 H 7.357936 6.902347 6.352154 5.383923 3.811580 36 H 5.944014 4.883079 2.756831 2.175855 2.211829 37 H 9.280393 9.329736 7.031202 5.733944 5.865829 38 H 11.216998 10.979258 8.583638 7.387443 7.379613 39 H 13.424739 12.994870 10.614517 9.476348 9.296442 40 H 12.362273 11.380577 9.328246 8.420028 7.829772 41 H 9.898652 8.991819 6.910759 5.949473 5.391901 42 H 4.146412 2.666621 1.086123 2.177527 2.913912 43 H 3.904323 3.175799 1.092841 2.119793 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781829 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338353 0.000000 21 C 2.639225 3.739879 4.070972 3.655339 2.644569 22 C 3.098707 4.144582 4.660771 4.595730 3.858133 23 C 4.749010 5.604986 6.334499 6.635174 6.124401 24 C 4.811391 5.542659 5.966603 6.145822 5.721621 25 C 6.043949 6.588915 6.820159 7.023065 6.761749 26 C 7.161132 7.706976 8.047616 8.346253 8.090300 27 C 8.347424 8.780921 8.986862 9.287715 9.134576 28 C 8.575582 8.889826 8.868605 9.090866 9.046414 29 C 7.677602 7.950225 7.780214 7.900425 7.887812 30 C 6.370729 6.748970 6.679489 6.776590 6.657950 31 C 9.930841 10.168217 10.061425 10.287588 10.318174 32 H 5.552596 6.185636 6.878992 6.532088 5.709929 33 H 5.514322 6.117244 6.007275 4.923614 3.922192 34 H 1.082048 2.112146 3.396917 3.863786 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478095 4.393595 4.389312 3.711924 2.709436 37 H 5.579436 6.380678 7.197264 7.603382 7.135741 38 H 7.264138 7.900866 8.421290 8.772880 8.435981 39 H 9.232931 9.676671 9.953509 10.304654 10.143018 40 H 8.135324 8.303489 7.946589 7.991592 8.076148 41 H 5.778271 6.116196 5.891895 5.864592 5.767093 42 H 4.308441 5.250509 5.277283 4.279113 2.972925 43 H 4.677029 5.874030 6.294268 5.557451 4.223573 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093735 4.721153 3.028611 2.508383 1.400587 27 C 7.279502 5.973869 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209333 4.270314 2.794514 29 C 6.492417 5.521796 4.950470 3.765377 2.422025 30 C 5.132773 4.136954 3.768389 2.486257 1.400036 31 C 8.829587 7.727410 6.620469 5.705550 4.229765 32 H 6.297056 7.320487 9.048922 9.455296 10.881070 33 H 5.004236 6.457191 8.793359 8.604242 9.780487 34 H 2.955119 3.066147 4.302757 4.668333 5.993422 35 H 4.916757 5.316835 6.744172 6.290519 6.954555 36 H 1.085129 2.129934 4.480062 3.913371 4.952060 37 H 4.931858 3.482862 1.080094 2.211295 2.943435 38 H 6.288314 4.840446 2.737645 2.738091 2.162679 39 H 8.220293 6.865255 5.071067 4.653253 3.404501 40 H 6.953427 6.157561 5.889794 4.632796 3.404734 41 H 4.484237 3.744114 4.035086 2.678956 2.147580 42 H 2.758801 4.154201 6.486342 6.218795 7.371945 43 H 3.081955 4.118638 6.094779 6.157268 7.448092 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914073 13.229637 13.601018 12.716243 11.343641 33 H 11.051744 12.176309 12.170682 11.035432 9.787384 34 H 6.966138 8.225437 8.627725 7.874533 6.548973 35 H 8.135622 8.953972 8.743184 7.664203 6.696383 36 H 6.254274 7.324229 7.326287 6.256834 4.969247 37 H 2.922791 4.252808 5.282603 5.303612 4.304187 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612765 9.734913 9.782082 8.715204 7.447397 43 H 8.515120 9.743152 10.027341 9.145541 7.828133 31 32 33 34 35 31 C 0.000000 32 H 15.008778 0.000000 33 H 13.459419 4.166778 0.000000 34 H 10.014473 5.505080 6.080296 0.000000 35 H 9.845684 7.895465 7.002125 4.191046 0.000000 36 H 8.644338 6.866970 4.866064 3.964624 5.170746 37 H 6.622288 9.745367 9.771669 5.007312 7.547357 38 H 4.583020 11.782023 11.258132 6.909658 8.579263 39 H 2.675573 14.046866 13.148581 9.030519 9.907956 40 H 2.676266 13.178795 11.221720 8.456093 7.752631 41 H 4.596075 10.709179 8.915596 6.111985 5.939243 42 H 11.090708 5.195540 2.573252 4.784616 6.269200 43 H 11.391913 4.810913 3.530576 4.754609 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591043 2.279952 0.000000 39 H 8.313206 4.706321 2.453946 0.000000 40 H 6.588390 6.321210 4.956457 4.302970 0.000000 41 H 4.192279 4.776096 4.296114 4.955309 2.475528 42 H 2.492066 7.491973 8.824297 10.689308 8.994974 43 H 3.226164 6.971180 8.516659 10.593764 9.603729 41 42 43 41 H 0.000000 42 H 6.655184 0.000000 43 H 7.230226 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257181 0.0643489 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7253692007 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6912255378 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000006 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 107. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2336 1846. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2928 1784. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001434 -0.000000236 -0.000000040 2 9 -0.000000254 -0.000001747 -0.000000023 3 9 -0.000001228 0.000001142 0.000000123 4 8 0.000001029 0.000000545 -0.000000092 5 1 0.000001274 0.000000733 -0.000000097 6 7 0.000000129 0.000001960 -0.000000014 7 7 0.000000894 0.000001498 -0.000000015 8 7 0.000000353 0.000001736 -0.000000045 9 7 0.000000054 -0.000000133 0.000000018 10 7 -0.000001117 -0.000001965 0.000000042 11 6 0.000000814 0.000001629 -0.000000095 12 6 -0.000000194 0.000002203 0.000000167 13 6 0.000000359 0.000001659 0.000000063 14 6 0.000000656 0.000001208 0.000000015 15 6 -0.000000412 0.000000015 0.000000004 16 6 0.000000142 -0.000000560 -0.000000019 17 6 -0.000000472 -0.000000908 0.000000011 18 6 -0.000001422 -0.000001031 0.000000061 19 6 -0.000001396 -0.000000091 0.000000122 20 6 -0.000000901 0.000000476 0.000000073 21 6 -0.000000043 0.000000521 0.000000088 22 6 0.000000386 0.000000131 -0.000000162 23 6 0.000001027 -0.000000704 -0.000000077 24 6 0.000000551 -0.000000638 -0.000000045 25 6 0.000000147 -0.000000917 -0.000000010 26 6 0.000000559 -0.000001221 -0.000000034 27 6 0.000000278 -0.000001578 -0.000000101 28 6 -0.000000501 -0.000001427 -0.000000013 29 6 -0.000000981 -0.000001057 0.000000046 30 6 -0.000000641 -0.000000747 0.000000055 31 6 -0.000000896 -0.000001643 0.000000035 32 1 0.000001164 0.000001441 -0.000000059 33 1 -0.000000681 0.000002398 0.000000075 34 1 0.000000643 -0.000000634 -0.000000055 35 1 -0.000001645 -0.000001385 0.000000106 36 1 -0.000000412 0.000000970 0.000000009 37 1 0.000001669 -0.000001076 -0.000000155 38 1 0.000001185 -0.000001267 -0.000000114 39 1 0.000000610 -0.000001778 -0.000000084 40 1 -0.000001578 -0.000001004 0.000000109 41 1 -0.000001002 -0.000000512 0.000000097 42 1 -0.000000261 0.000001900 0.000000059 43 1 0.000000681 0.000002092 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002398 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 0.000000177 RMS 0.000000035 Search for a local minimum. Step number 142 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= 3.05D-11 DEPred=-5.99D-12 R=-5.09D+00 Trust test=-5.09D+00 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.99917815D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38950842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 -0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 0.00000 -0.00000 -0.00000 2.97854 R22 2.77334 0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 -0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 0.00000 0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 -0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 -0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92440 -0.00000 0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 0.00000 0.00001 0.00001 2.11270 A26 2.02454 0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 -0.00000 0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00001 0.00001 2.07616 A30 2.09336 -0.00000 0.00000 -0.00001 -0.00001 2.09335 A31 2.09810 0.00000 0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 -0.00000 0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 0.00000 0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 0.00000 0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 -0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 0.00001 0.00001 2.12946 A47 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 0.00000 0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 0.00000 0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 -0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07705 0.00000 0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00001 0.00001 3.13246 D3 -0.00769 -0.00000 0.00000 -0.00001 -0.00001 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12292 D5 -0.84933 -0.00000 0.00000 -0.00000 -0.00000 -0.84933 D6 1.68033 0.00000 0.00000 -0.00000 -0.00000 1.68032 D7 2.90251 -0.00000 0.00000 -0.00000 -0.00000 2.90251 D8 -0.00796 -0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11802 0.00000 0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01966 -0.00000 0.00000 0.00000 0.00000 0.01967 D20 -0.84167 -0.00000 0.00000 -0.00001 -0.00001 -0.84167 D21 -2.99532 -0.00000 0.00000 -0.00001 -0.00001 -2.99533 D22 1.21492 -0.00000 0.00000 -0.00001 -0.00001 1.21491 D23 2.27161 -0.00000 0.00000 -0.00001 -0.00001 2.27160 D24 0.11796 -0.00000 0.00000 -0.00001 -0.00001 0.11794 D25 -1.95499 -0.00000 0.00000 -0.00001 -0.00001 -1.95500 D26 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 0.00000 -0.00000 -0.00000 -3.13043 D28 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D30 1.17677 0.00000 0.00000 0.00001 0.00001 1.17678 D31 -1.31006 0.00000 0.00000 0.00001 0.00001 -1.31005 D32 -2.61582 0.00000 0.00000 0.00001 0.00001 -2.61581 D33 -2.99542 -0.00000 0.00000 0.00001 0.00001 -2.99542 D34 0.80093 0.00000 0.00000 0.00001 0.00001 0.80094 D35 -0.50483 -0.00000 0.00000 0.00001 0.00001 -0.50482 D36 -0.89807 0.00000 0.00000 0.00001 0.00001 -0.89806 D37 2.89828 0.00000 0.00000 0.00001 0.00001 2.89830 D38 1.59253 -0.00000 0.00000 0.00001 0.00001 1.59253 D39 -0.03306 -0.00000 0.00000 -0.00001 -0.00001 -0.03307 D40 -2.58384 -0.00000 0.00000 -0.00001 -0.00001 -2.58385 D41 2.44362 0.00000 0.00000 -0.00001 -0.00001 2.44361 D42 -0.10715 0.00000 0.00000 -0.00001 -0.00001 -0.10716 D43 0.08074 0.00000 0.00000 0.00001 0.00001 0.08075 D44 2.67714 0.00000 0.00000 0.00001 0.00001 2.67715 D45 -2.39860 -0.00000 0.00000 0.00001 0.00001 -2.39859 D46 0.19780 0.00000 0.00000 0.00001 0.00001 0.19781 D47 -2.87880 0.00000 0.00000 0.00000 0.00000 -2.87880 D48 0.27920 0.00000 0.00000 0.00000 0.00000 0.27920 D49 -0.25760 -0.00000 0.00000 0.00000 0.00000 -0.25760 D50 2.90040 -0.00000 0.00000 0.00000 0.00000 2.90040 D51 2.30481 -0.00000 0.00000 -0.00000 -0.00000 2.30481 D52 -0.82038 -0.00000 0.00000 -0.00000 -0.00000 -0.82038 D53 0.02713 0.00000 0.00000 -0.00000 -0.00000 0.02712 D54 3.06911 0.00000 0.00000 0.00000 0.00000 3.06911 D55 -2.54456 0.00000 0.00000 -0.00001 -0.00001 -2.54457 D56 0.49742 -0.00000 0.00000 -0.00000 -0.00000 0.49742 D57 1.18261 -0.00000 0.00000 -0.00001 -0.00001 1.18260 D58 -2.05859 -0.00000 0.00000 -0.00000 -0.00000 -2.05859 D59 -0.23421 -0.00000 0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57215 -0.00000 0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 0.00000 0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 0.00000 -0.00000 -0.00000 -2.84724 D68 0.46482 -0.00000 0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 0.00000 0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 -0.00000 0.00000 0.00000 0.00000 2.70798 D73 2.79024 -0.00000 0.00000 0.00000 0.00000 2.79025 D74 -0.24872 -0.00000 0.00000 -0.00000 -0.00000 -0.24872 D75 -0.05477 -0.00000 0.00000 -0.00005 -0.00005 -0.05482 D76 3.07016 -0.00000 0.00000 -0.00005 -0.00005 3.07011 D77 1.28104 -0.00000 0.00000 -0.00005 -0.00005 1.28099 D78 -1.87722 -0.00000 0.00000 -0.00004 -0.00004 -1.87726 D79 -2.67221 -0.00000 0.00000 -0.00005 -0.00005 -2.67225 D80 0.45272 -0.00000 0.00000 -0.00004 -0.00004 0.45268 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00001 0.00001 3.13899 D83 -3.12191 -0.00000 0.00000 -0.00001 -0.00001 -3.12192 D84 0.00956 -0.00000 0.00000 -0.00001 -0.00001 0.00955 D85 -2.95255 -0.00000 0.00000 -0.00005 -0.00005 -2.95260 D86 0.18961 -0.00000 0.00000 -0.00005 -0.00005 0.18956 D87 0.19959 -0.00000 0.00000 -0.00005 -0.00005 0.19953 D88 -2.94144 -0.00000 0.00000 -0.00005 -0.00005 -2.94149 D89 -3.13207 0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 0.00000 -0.00001 -0.00001 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 -0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12472 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00166 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000331 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-1.963576D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721762 5.243786 7.310609 2 9 0 -1.084178 8.017382 3.886522 3 9 0 3.937952 9.708424 4.055857 4 8 0 3.114112 5.633795 4.849474 5 1 0 3.284165 5.418550 3.910735 6 7 0 5.213056 7.482211 0.928357 7 7 0 4.354796 6.046535 2.436352 8 7 0 4.959658 7.083881 3.063305 9 7 0 2.065418 7.505625 8.473208 10 7 0 -0.534291 9.408706 15.377044 11 6 0 4.530824 6.334511 1.159248 12 6 0 5.460303 7.927000 2.149636 13 6 0 4.959976 7.156872 4.514412 14 6 0 3.561060 6.918554 5.052955 15 6 0 2.448723 8.030801 4.953204 16 6 0 1.090559 7.559605 4.613973 17 6 0 0.150172 8.435654 4.211044 18 6 0 0.392150 9.854470 4.357233 19 6 0 1.681650 10.263463 4.334070 20 6 0 2.691123 9.395232 4.469458 21 6 0 3.116174 7.540194 6.305731 22 6 0 2.334956 6.873609 7.367691 23 6 0 1.062561 5.467397 8.877194 24 6 0 1.343701 6.721213 9.345026 25 6 0 0.941888 7.282068 10.649770 26 6 0 0.408123 6.470615 11.658872 27 6 0 0.024694 7.012446 12.875010 28 6 0 0.177430 8.385437 13.100789 29 6 0 0.716206 9.205934 12.103735 30 6 0 1.094034 8.652871 10.890290 31 6 0 -0.216108 8.951362 14.359678 32 1 0 4.154140 5.693271 0.375776 33 1 0 5.983914 8.833324 2.413920 34 1 0 0.855419 6.507536 4.707177 35 1 0 -0.445427 10.490982 4.637682 36 1 0 3.760987 8.313067 6.711178 37 1 0 0.503618 4.675728 9.354109 38 1 0 0.298204 5.402934 11.505172 39 1 0 -0.386300 6.376969 13.650993 40 1 0 0.835140 10.268788 12.280817 41 1 0 1.511658 9.282058 10.113579 42 1 0 5.357466 8.124387 4.806952 43 1 0 5.603532 6.368749 4.913160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224031 0.000000 3 F 5.952974 5.301894 0.000000 4 O 2.854458 4.922845 4.232155 0.000000 5 H 3.745770 5.083005 4.341834 0.977998 0.000000 6 N 7.611362 6.977987 4.045142 4.816364 4.107785 7 N 5.597827 5.964031 4.025666 2.744597 1.927284 8 N 5.648851 6.170661 2.986180 2.949439 2.509730 9 N 2.566253 5.587445 5.279365 4.211289 5.163079 10 N 9.354341 11.587504 12.176208 11.763950 12.727065 11 C 6.849800 6.465163 4.486104 4.014454 3.156553 12 C 6.914621 6.771645 3.020713 4.248827 3.758906 13 C 4.686646 6.137306 2.786615 2.416452 2.488882 14 C 3.359296 4.913881 2.986574 1.375417 1.905610 15 C 3.722000 3.690444 2.416082 2.489807 2.934035 16 C 3.610163 2.338424 3.610618 2.803385 3.144928 17 C 4.718603 1.343088 3.998912 4.128310 4.360621 18 C 5.634599 2.403332 3.561582 5.046333 5.314180 19 C 5.835970 3.590958 2.340164 4.873542 5.120591 20 C 5.123114 4.060933 1.350458 3.804173 4.059294 21 C 2.868389 4.870650 3.230862 2.398967 3.203998 22 C 1.742294 5.011710 4.644784 2.913012 3.868945 23 C 1.714274 6.001477 7.035587 4.523171 5.440921 24 C 2.542552 6.113094 6.605216 4.952456 5.915560 25 C 3.989084 7.098391 7.638278 6.409274 7.373843 26 C 4.705119 8.064048 8.986041 7.374994 8.331391 27 C 6.080357 9.112212 10.017951 8.709443 9.670722 28 C 6.766174 9.307515 9.884463 9.180405 10.144521 29 C 6.299509 8.495683 8.683345 8.434123 9.384239 30 C 4.982973 7.362148 7.477402 7.048900 7.998231 31 C 8.197001 10.550491 11.135443 10.608515 11.572082 32 H 7.362772 6.720625 5.450797 4.593383 3.650790 33 H 7.418105 7.265826 2.765451 4.940108 4.603236 34 H 3.020840 2.591360 4.491315 2.425977 2.778313 35 H 6.274895 2.662881 4.490537 6.025565 6.337813 36 H 3.733395 5.616203 3.004841 3.326092 4.055622 37 H 2.445906 6.601686 8.074289 5.293799 6.157397 38 H 4.432403 8.172523 9.342232 7.230556 8.160372 39 H 6.777057 9.925870 11.039221 9.501154 10.452919 40 H 7.123181 8.900382 8.808599 9.049958 9.979019 41 H 4.920206 6.863965 6.539471 6.602157 7.519558 42 H 5.271101 6.507950 2.255734 3.352237 3.524675 43 H 4.699089 6.964010 3.829172 2.596425 2.699480 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175143 6.619202 6.149923 0.000000 10 N 15.668693 14.236182 13.682706 7.618605 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402979 12 C 1.323061 2.200114 1.340256 7.189601 14.597771 13 C 3.609666 2.432576 1.452942 4.916519 12.379600 14 C 4.478740 2.870025 2.437646 3.778853 11.382423 15 C 4.913439 3.728937 3.282251 3.579548 10.929475 16 C 5.530347 4.205551 4.195332 3.980824 11.040969 17 C 6.108836 5.151338 5.125987 4.764364 11.229197 18 C 6.373849 5.821745 5.496594 5.025749 11.067666 19 C 5.639598 5.341303 4.740244 4.988528 11.295498 20 C 4.749652 4.256183 3.530702 4.471256 11.374484 21 C 5.772039 4.328660 3.757657 2.408992 9.955197 22 C 7.079469 5.392765 5.045891 1.301639 8.877445 23 C 9.190762 7.256629 7.183432 2.307229 7.767361 24 C 9.294695 7.566483 7.257183 1.377042 6.865472 25 C 10.620208 8.979684 8.586980 2.459618 5.389694 26 C 11.800621 10.040465 9.745581 3.737155 4.831699 27 C 13.033123 11.342325 10.983102 4.876847 3.509231 28 C 13.203842 11.689785 11.194411 5.074748 2.595180 29 C 12.168893 10.801826 10.209769 4.229911 3.509901 30 C 10.843289 9.428395 8.869413 2.846409 4.832565 31 C 14.561409 13.095682 12.565194 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556623 16.150043 33 H 2.150959 3.228113 2.128696 7.337054 14.521041 34 H 5.849656 4.197000 4.458618 4.079617 11.144242 35 H 7.404743 6.902253 6.580421 5.470645 10.794124 36 H 6.019955 4.874825 4.031711 2.575202 9.733810 37 H 10.052286 8.035300 8.076491 3.350153 7.730076 38 H 11.846864 9.955584 9.788762 4.091107 5.632996 39 H 13.944168 12.180122 11.881841 5.839028 3.491787 40 H 12.482368 11.275145 10.588570 4.862771 3.493093 41 H 10.065193 8.802946 8.150280 2.480561 5.648540 42 H 3.934049 3.307954 2.069108 4.966073 12.169187 43 H 4.155830 2.792444 2.085175 5.146326 12.506281 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054935 3.612942 1.517824 0.000000 15 C 4.648295 4.115870 2.694936 1.576178 0.000000 16 C 5.027067 5.030169 3.891592 2.589792 1.477062 17 C 5.737453 5.718883 4.986134 3.826821 2.449090 18 C 6.304431 5.854469 5.307239 4.375572 2.812551 19 C 5.799478 4.950659 4.520050 3.903510 2.440595 20 C 4.869292 3.899441 3.187471 2.689087 1.467800 21 C 5.471855 4.787242 2.599109 1.467586 1.586038 22 C 6.607362 6.172968 3.887437 2.619800 2.679886 23 C 8.505729 8.405345 6.089174 4.793033 4.887759 24 C 8.792853 8.376991 6.049965 4.835029 4.714255 25 C 10.190601 9.648021 7.335075 6.190036 5.939868 26 C 11.280837 10.866055 8.499036 7.333471 7.180823 27 C 12.570755 12.058852 9.709658 8.584826 8.346734 28 C 12.874733 12.167443 9.904948 8.852589 8.465677 29 C 11.940610 11.100731 8.933424 7.939698 7.450681 30 C 10.577311 9.797461 7.604955 6.570278 6.121368 31 C 14.269991 13.503929 11.266823 10.247654 9.819904 32 H 1.080236 3.137226 4.463162 4.871249 5.415288 33 H 3.151148 1.079553 2.875935 4.062150 4.426011 34 H 5.111393 5.455351 4.160070 2.758440 2.217991 35 H 7.357909 6.902320 6.352154 5.383923 3.811581 36 H 5.944011 4.883072 2.756836 2.175855 2.211828 37 H 9.280393 9.329734 7.031206 5.733947 5.865826 38 H 11.216998 10.979264 8.583655 7.387451 7.379614 39 H 13.424739 12.994868 10.614520 9.476351 9.296454 40 H 12.362278 11.380551 9.328202 8.420018 7.829825 41 H 9.898659 8.991795 6.910715 5.949464 5.391958 42 H 4.146412 2.666621 1.086123 2.177527 2.913920 43 H 3.904322 3.175804 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728369 2.347078 1.338354 0.000000 21 C 2.639230 3.739883 4.070973 3.655338 2.644566 22 C 3.098722 4.144598 4.660782 4.595735 3.858133 23 C 4.749018 5.604995 6.334502 6.635172 6.124397 24 C 4.811429 5.542706 5.966643 6.145847 5.721633 25 C 6.044003 6.588989 6.820227 7.023108 6.761771 26 C 7.161160 7.707014 8.047649 8.346274 8.090311 27 C 8.347465 8.780978 8.986915 9.287749 9.134594 28 C 8.575654 8.889929 8.868706 9.090931 9.046447 29 C 7.677700 7.950365 7.780354 7.900516 7.887858 30 C 6.370824 6.749103 6.679620 6.776675 6.657993 31 C 9.930918 10.168328 10.061535 10.287659 10.318210 32 H 5.552571 6.185604 6.878964 6.532070 5.709918 33 H 5.514300 6.117216 6.007248 4.923590 3.922174 34 H 1.082048 2.112145 3.396917 3.863787 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478097 4.393596 4.389310 3.711917 2.709427 37 H 5.579438 6.380681 7.197261 7.603376 7.135734 38 H 7.264136 7.900861 8.421284 8.772877 8.435980 39 H 9.232956 9.676706 9.953541 10.304675 10.143029 40 H 8.135442 8.303662 7.946766 7.991709 8.076206 41 H 5.778394 6.116369 5.892069 5.864707 5.767152 42 H 4.308446 5.250514 5.277291 4.279122 2.972933 43 H 4.677026 5.874027 6.294268 5.557454 4.223576 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889247 2.423845 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093739 4.721157 3.028608 2.508383 1.400587 27 C 7.279505 5.973872 4.409861 3.779600 2.421906 28 C 7.451407 6.309434 5.209335 4.270314 2.794515 29 C 6.492410 5.521794 4.950474 3.765377 2.422025 30 C 5.132766 4.136951 3.768394 2.486258 1.400036 31 C 8.829585 7.727410 6.620471 5.705550 4.229765 32 H 6.297052 7.320486 9.048922 9.455299 10.881075 33 H 5.004229 6.457183 8.793355 8.604232 9.780473 34 H 2.955126 3.066166 4.302771 4.668375 5.993479 35 H 4.916760 5.316848 6.744175 6.290566 6.954637 36 H 1.085129 2.129932 4.480063 3.913365 4.952049 37 H 4.931858 3.482863 1.080094 2.211296 2.943437 38 H 6.288324 4.840453 2.737638 2.738093 2.162680 39 H 8.220298 6.865259 5.071063 4.653253 3.404501 40 H 6.953416 6.157556 5.889799 4.632796 3.404733 41 H 4.484224 3.744109 4.035093 2.678957 2.147580 42 H 2.758806 4.154202 6.486345 6.218788 7.371930 43 H 3.081961 4.118639 6.094786 6.157258 7.448072 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453900 1.435251 2.454241 3.720514 32 H 11.914074 13.229641 13.601027 12.716258 11.343654 33 H 11.051740 12.176300 12.170662 11.035402 9.787356 34 H 6.966168 8.225480 8.627798 7.874630 6.549068 35 H 8.135662 8.954038 8.743309 7.664378 6.696544 36 H 6.254278 7.324228 7.326271 6.256802 4.969213 37 H 2.922785 4.252806 5.282608 5.303621 4.304196 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157420 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871395 3.392273 2.144588 1.083313 42 H 8.612767 9.734908 9.782058 8.715164 7.447359 43 H 8.515120 9.743142 10.027306 9.145487 7.828082 31 32 33 34 35 31 C 0.000000 32 H 15.008789 0.000000 33 H 13.459396 4.166778 0.000000 34 H 10.014551 5.505054 6.080277 0.000000 35 H 9.845823 7.895434 7.002097 4.191046 0.000000 36 H 8.644319 6.866966 4.866056 3.964630 5.170746 37 H 6.622294 9.745366 9.771666 5.007321 7.547353 38 H 4.583019 11.782020 11.258140 6.909657 8.579256 39 H 2.675574 14.046866 13.148578 9.030546 9.907996 40 H 2.676266 13.178814 11.221679 8.456208 7.752854 41 H 4.596074 10.709198 8.915558 6.112103 5.939455 42 H 11.090681 5.195541 2.573253 4.784620 6.269209 43 H 11.391874 4.810911 3.530583 4.754605 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552096 0.000000 38 H 6.591063 2.279933 0.000000 39 H 8.313212 4.706314 2.453944 0.000000 40 H 6.588346 6.321222 4.956457 4.302971 0.000000 41 H 4.192225 4.776109 4.296115 4.955309 2.475527 42 H 2.492072 7.491977 8.824318 10.689312 8.994918 43 H 3.226176 6.971188 8.516685 10.593766 9.603657 41 42 43 41 H 0.000000 42 H 6.655128 0.000000 43 H 7.230156 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257166 0.0643486 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7244199941 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6902763473 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000012 -0.000019 0.000011 Rot= 1.000000 0.000000 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3063. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1865 1797. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3063. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2742 1275. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001209 -0.000000363 -0.000000271 2 9 -0.000000167 -0.000001713 -0.000000030 3 9 -0.000001128 0.000001142 0.000000069 4 8 0.000001397 0.000000824 -0.000000060 5 1 0.000001291 0.000000870 -0.000000062 6 7 0.000000065 0.000002141 0.000000145 7 7 0.000001049 0.000001364 -0.000000098 8 7 0.000000216 0.000001909 0.000000150 9 7 -0.000000054 -0.000000133 -0.000000079 10 7 -0.000001174 -0.000001887 0.000000037 11 6 0.000000737 0.000001612 0.000000036 12 6 0.000000034 0.000001930 -0.000000190 13 6 0.000000137 0.000001848 -0.000000071 14 6 -0.000000103 0.000000255 -0.000000048 15 6 0.000000085 0.000000715 0.000000012 16 6 -0.000000128 -0.000000429 0.000000006 17 6 -0.000000408 -0.000001295 0.000000088 18 6 -0.000001067 -0.000000737 0.000000080 19 6 -0.000001716 -0.000000172 0.000000057 20 6 -0.000001150 0.000000229 0.000000251 21 6 0.000000232 0.000000674 -0.000000181 22 6 0.000000383 0.000000008 0.000000244 23 6 0.000001519 -0.000000759 -0.000000166 24 6 0.000000360 -0.000000436 -0.000000064 25 6 0.000000097 -0.000000795 -0.000000047 26 6 0.000000649 -0.000001194 -0.000000146 27 6 0.000000243 -0.000001383 0.000000041 28 6 -0.000000546 -0.000001442 -0.000000032 29 6 -0.000000995 -0.000001081 0.000000064 30 6 -0.000000672 -0.000000900 0.000000023 31 6 -0.000000824 -0.000001789 0.000000144 32 1 0.000001160 0.000001433 -0.000000065 33 1 -0.000000655 0.000002410 0.000000143 34 1 0.000000655 -0.000000653 -0.000000073 35 1 -0.000001656 -0.000001423 0.000000096 36 1 -0.000000411 0.000000835 0.000000129 37 1 0.000001628 -0.000001048 -0.000000138 38 1 0.000001260 -0.000001303 -0.000000114 39 1 0.000000657 -0.000001747 -0.000000059 40 1 -0.000001651 -0.000001013 0.000000118 41 1 -0.000001025 -0.000000533 0.000000020 42 1 -0.000000334 0.000001997 0.000000057 43 1 0.000000803 0.000002031 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002410 RMS 0.000000909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000068 Search for a local minimum. Step number 143 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -9.09D-12 DEPred=-1.96D-11 R= 4.63D-01 Trust test= 4.63D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-7.71486563D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34806 0.65194 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 0.00000 -0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 0.00000 -0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 -0.00000 0.00000 2.19195 R16 2.04135 0.00000 0.00000 -0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86827 -0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05247 0.00000 0.00000 -0.00000 0.00000 2.05247 R20 2.06517 0.00000 0.00000 -0.00000 0.00000 2.06517 R21 2.97854 0.00000 0.00000 0.00000 0.00000 2.97855 R22 2.77334 -0.00000 -0.00000 -0.00000 -0.00000 2.77334 R23 2.79124 0.00000 0.00000 -0.00000 0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 0.00000 -0.00000 2.99718 R26 2.54527 -0.00000 -0.00000 0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 0.00000 -0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 0.00000 -0.00000 2.05740 R31 2.52912 0.00000 -0.00000 0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 -0.00000 0.00000 -0.00000 2.58413 R35 2.04108 0.00000 0.00000 -0.00000 0.00000 2.04108 R36 2.78910 0.00000 -0.00000 0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 -0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 -0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 -0.00000 0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 -0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 0.00000 -0.00000 1.86615 A3 1.79420 0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 0.00000 2.09533 A7 2.27729 0.00000 -0.00000 0.00000 0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 -0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 -0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 0.00000 0.00000 -0.00000 0.00000 1.92439 A16 1.89002 0.00000 -0.00000 0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 -0.00000 0.00000 -0.00000 1.96232 A19 1.87555 0.00000 0.00000 -0.00000 0.00000 1.87555 A20 1.90564 0.00000 -0.00000 0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 0.00000 -0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 -0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 -0.00000 -0.00000 2.11435 A25 2.11270 -0.00000 -0.00000 0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 -0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 0.00000 0.00000 -0.00000 0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 0.00000 -0.00000 2.07616 A30 2.09335 0.00000 0.00000 -0.00000 0.00000 2.09336 A31 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09809 A32 2.08312 0.00000 -0.00000 0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 -0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 -0.00000 0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 -0.00000 0.00000 -0.00000 2.08388 A37 2.04220 0.00000 -0.00000 0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 0.00000 0.00000 -0.00000 0.00000 2.16626 A40 2.11885 -0.00000 0.00000 -0.00000 0.00000 2.11885 A41 2.05895 -0.00000 0.00000 -0.00000 0.00000 2.05895 A42 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 -0.00000 0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 -0.00000 0.00000 2.02696 A46 2.12946 0.00000 -0.00000 -0.00000 -0.00000 2.12946 A47 1.92664 -0.00000 0.00000 -0.00000 0.00000 1.92664 A48 1.94660 -0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 -0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 0.00000 -0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 -0.00000 0.00000 -0.00000 2.08788 A60 2.07705 -0.00000 0.00000 -0.00000 0.00000 2.07705 A61 2.10750 0.00000 -0.00000 0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 -0.00000 0.00000 2.07312 A64 2.08860 0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 -0.00000 0.00000 2.09371 A70 2.08846 0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 -0.00000 0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 -0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13246 -0.00000 -0.00000 -0.00000 -0.00001 3.13245 D3 -0.00769 0.00000 0.00000 -0.00000 0.00000 -0.00769 D4 3.12292 0.00000 -0.00000 0.00000 -0.00000 3.12291 D5 -0.84933 0.00000 0.00000 0.00000 0.00000 -0.84933 D6 1.68032 -0.00000 0.00000 -0.00000 0.00000 1.68033 D7 2.90251 0.00000 0.00000 -0.00000 0.00000 2.90251 D8 -0.00796 0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 -0.00000 0.00000 3.11801 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 -0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 -0.00000 0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 0.00000 -0.00000 -3.11981 D19 0.01967 -0.00000 -0.00000 -0.00000 -0.00000 0.01967 D20 -0.84167 0.00000 0.00000 -0.00000 0.00000 -0.84167 D21 -2.99533 -0.00000 0.00000 -0.00000 0.00000 -2.99533 D22 1.21491 -0.00000 0.00001 -0.00000 0.00000 1.21492 D23 2.27160 0.00000 0.00001 -0.00000 0.00001 2.27161 D24 0.11794 0.00000 0.00001 -0.00000 0.00001 0.11795 D25 -1.95500 0.00000 0.00001 -0.00000 0.00001 -1.95499 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00254 D29 -3.13483 -0.00000 0.00000 -0.00000 0.00000 -3.13483 D30 1.17678 -0.00000 -0.00000 -0.00000 -0.00000 1.17677 D31 -1.31005 -0.00000 -0.00001 0.00000 -0.00001 -1.31006 D32 -2.61581 -0.00000 -0.00000 0.00000 -0.00000 -2.61581 D33 -2.99542 -0.00000 -0.00001 0.00000 -0.00001 -2.99542 D34 0.80094 -0.00000 -0.00001 0.00000 -0.00001 0.80093 D35 -0.50482 0.00000 -0.00000 0.00000 -0.00000 -0.50483 D36 -0.89806 -0.00000 -0.00001 0.00000 -0.00001 -0.89807 D37 2.89830 -0.00000 -0.00001 0.00000 -0.00001 2.89829 D38 1.59253 0.00000 -0.00001 0.00000 -0.00000 1.59253 D39 -0.03307 0.00000 0.00001 -0.00000 0.00001 -0.03307 D40 -2.58385 0.00000 0.00001 0.00000 0.00001 -2.58384 D41 2.44361 -0.00000 0.00001 -0.00000 0.00001 2.44362 D42 -0.10716 -0.00000 0.00001 -0.00000 0.00001 -0.10716 D43 0.08075 -0.00000 -0.00001 0.00000 -0.00001 0.08074 D44 2.67715 -0.00000 -0.00000 0.00000 -0.00000 2.67714 D45 -2.39859 0.00000 -0.00001 -0.00000 -0.00001 -2.39860 D46 0.19781 -0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 -0.00000 -0.00000 0.00000 0.00000 -2.87880 D48 0.27920 -0.00000 -0.00000 0.00000 0.00000 0.27920 D49 -0.25760 0.00000 -0.00000 0.00000 0.00000 -0.25760 D50 2.90040 0.00000 -0.00000 0.00000 0.00000 2.90040 D51 2.30481 0.00000 0.00000 0.00000 0.00000 2.30481 D52 -0.82038 0.00000 0.00000 0.00000 0.00000 -0.82038 D53 0.02712 -0.00000 0.00000 -0.00000 0.00000 0.02713 D54 3.06911 -0.00000 -0.00000 -0.00000 -0.00000 3.06911 D55 -2.54457 0.00000 0.00000 -0.00000 0.00000 -2.54457 D56 0.49742 -0.00000 0.00000 -0.00000 -0.00000 0.49742 D57 1.18260 0.00000 0.00001 -0.00000 0.00000 1.18261 D58 -2.05859 -0.00000 0.00000 -0.00000 0.00000 -2.05859 D59 -0.23421 0.00000 0.00000 -0.00000 0.00000 -0.23421 D60 -2.57215 0.00000 0.00000 -0.00000 0.00000 -2.57215 D61 2.28111 0.00000 -0.00000 0.00000 0.00000 2.28111 D62 -0.05683 0.00000 0.00000 0.00000 0.00000 -0.05683 D63 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 0.00000 0.00000 -0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 0.00000 0.00000 -0.00000 0.00000 -2.84724 D68 0.46482 0.00000 0.00000 -0.00000 0.00000 0.46482 D69 0.48524 -0.00000 0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 0.00000 -0.00000 -0.25182 D72 2.70798 0.00000 -0.00000 0.00000 -0.00000 2.70798 D73 2.79025 -0.00000 -0.00000 0.00000 -0.00000 2.79024 D74 -0.24872 0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05482 0.00000 0.00003 0.00000 0.00003 -0.05479 D76 3.07011 0.00000 0.00003 -0.00000 0.00003 3.07014 D77 1.28099 0.00000 0.00003 0.00000 0.00003 1.28102 D78 -1.87726 0.00000 0.00003 0.00000 0.00003 -1.87723 D79 -2.67225 0.00000 0.00003 0.00000 0.00003 -2.67222 D80 0.45268 0.00000 0.00003 -0.00000 0.00003 0.45270 D81 0.00751 -0.00000 -0.00000 0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 -0.00000 0.00000 -0.00000 3.13899 D83 -3.12192 0.00000 0.00000 -0.00000 0.00000 -3.12192 D84 0.00955 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95260 0.00000 0.00003 0.00000 0.00004 -2.95257 D86 0.18956 0.00000 0.00003 -0.00000 0.00003 0.18960 D87 0.19953 0.00000 0.00004 -0.00000 0.00004 0.19957 D88 -2.94149 0.00000 0.00003 -0.00000 0.00003 -2.94146 D89 -3.13207 -0.00000 0.00000 -0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 -0.00000 0.00000 0.02179 D91 0.00896 -0.00000 0.00000 -0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13406 0.00000 -0.00000 0.00000 -0.00000 3.13406 D94 -0.00636 0.00000 -0.00000 0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12472 -0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 -0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.995090D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721797 5.243769 7.310620 2 9 0 -1.084177 8.017427 3.886580 3 9 0 3.937971 9.708417 4.055857 4 8 0 3.114102 5.633793 4.849463 5 1 0 3.284147 5.418552 3.910721 6 7 0 5.213044 7.482203 0.928342 7 7 0 4.354774 6.046533 2.436337 8 7 0 4.959650 7.083870 3.063290 9 7 0 2.065426 7.505619 8.473206 10 7 0 -0.534346 9.408719 15.377013 11 6 0 4.530799 6.334510 1.159233 12 6 0 5.460302 7.926985 2.149622 13 6 0 4.959977 7.156855 4.514398 14 6 0 3.561063 6.918545 5.052950 15 6 0 2.448737 8.030806 4.953218 16 6 0 1.090564 7.559625 4.614002 17 6 0 0.150181 8.435685 4.211088 18 6 0 0.392175 9.854498 4.357280 19 6 0 1.681679 10.263477 4.334102 20 6 0 2.691145 9.395236 4.469475 21 6 0 3.116195 7.540181 6.305734 22 6 0 2.334976 6.873598 7.367695 23 6 0 1.062590 5.467382 8.877202 24 6 0 1.343713 6.721205 9.345026 25 6 0 0.941887 7.282065 10.649764 26 6 0 0.408166 6.470606 11.658883 27 6 0 0.024722 7.012440 12.875014 28 6 0 0.177402 8.385442 13.100770 29 6 0 0.716136 9.205945 12.103698 30 6 0 1.093977 8.652878 10.890260 31 6 0 -0.216151 8.951371 14.359653 32 1 0 4.154103 5.693277 0.375761 33 1 0 5.983924 8.833301 2.413907 34 1 0 0.855414 6.507558 4.707205 35 1 0 -0.445392 10.491017 4.637743 36 1 0 3.761022 8.313043 6.711183 37 1 0 0.503651 4.675713 9.354119 38 1 0 0.298292 5.402917 11.505201 39 1 0 -0.386238 6.376959 13.651013 40 1 0 0.835025 10.268808 12.280762 41 1 0 1.511570 9.282070 10.113535 42 1 0 5.357474 8.124367 4.806938 43 1 0 5.603530 6.368727 4.913139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224052 0.000000 3 F 5.952982 5.301893 0.000000 4 O 2.854457 4.922846 4.232154 0.000000 5 H 3.745771 5.083010 4.341830 0.977998 0.000000 6 N 7.611364 6.978010 4.045143 4.816364 4.107783 7 N 5.597824 5.964044 4.025663 2.744594 1.927280 8 N 5.648847 6.170671 2.986178 2.949438 2.509727 9 N 2.566253 5.587404 5.279367 4.211291 5.163080 10 N 9.354340 11.587409 12.176207 11.763951 12.727064 11 C 6.849801 6.465183 4.486102 4.014452 3.156550 12 C 6.914620 6.771663 3.020715 4.248827 3.758904 13 C 4.686637 6.137307 2.786614 2.416452 2.488881 14 C 3.359293 4.913880 2.986576 1.375416 1.905609 15 C 3.722011 3.690445 2.416082 2.489809 2.934038 16 C 3.610179 2.338424 3.610617 2.803387 3.144933 17 C 4.718623 1.343088 3.998912 4.128311 4.360625 18 C 5.634619 2.403332 3.561582 5.046334 5.314183 19 C 5.835986 3.590958 2.340164 4.873542 5.120591 20 C 5.123125 4.060934 1.350458 3.804174 4.059294 21 C 2.868389 4.870647 3.230868 2.398968 3.203998 22 C 1.742294 5.011698 4.644789 2.913013 3.868947 23 C 1.714274 6.001470 7.035592 4.523171 5.440922 24 C 2.542552 6.113058 6.605219 4.952457 5.915560 25 C 3.989084 7.098334 7.638280 6.409276 7.373843 26 C 4.705119 8.064021 8.986042 7.374995 8.331392 27 C 6.080358 9.112168 10.017952 8.709445 9.670723 28 C 6.766174 9.307433 9.884463 9.180406 10.144521 29 C 6.299508 8.495572 8.683344 8.434124 9.384237 30 C 4.982972 7.362044 7.477401 7.048901 7.998229 31 C 8.197001 10.550402 11.135442 10.608517 11.572082 32 H 7.362774 6.720648 5.450795 4.593381 3.650787 33 H 7.418104 7.265843 2.765457 4.940108 4.603234 34 H 3.020853 2.591360 4.491314 2.425979 2.778320 35 H 6.274918 2.662882 4.490537 6.025567 6.337817 36 H 3.733391 5.616202 3.004852 3.326092 4.055622 37 H 2.445906 6.601685 8.074295 5.293799 6.157398 38 H 4.432404 8.172532 9.342233 7.230556 8.160374 39 H 6.777058 9.925845 11.039221 9.501156 10.452921 40 H 7.123180 8.900244 8.808597 9.049960 9.979016 41 H 4.920204 6.863832 6.539469 6.602158 7.519554 42 H 5.271093 6.507947 2.255732 3.352236 3.524674 43 H 4.699074 6.964013 3.829170 2.596428 2.699484 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175146 6.619202 6.149926 0.000000 10 N 15.668696 14.236182 13.682714 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402977 12 C 1.323061 2.200114 1.340256 7.189607 14.597781 13 C 3.609666 2.432576 1.452942 4.916525 12.379615 14 C 4.478743 2.870025 2.437647 3.778854 11.382426 15 C 4.913449 3.728941 3.282254 3.579534 10.929452 16 C 5.530363 4.205560 4.195339 3.980795 11.040918 17 C 6.108856 5.151348 5.125996 4.764329 11.229125 18 C 6.373867 5.821754 5.496600 5.025718 11.067595 19 C 5.639612 5.341307 4.740248 4.988509 11.295453 20 C 4.749662 4.256186 3.530705 4.471245 11.374460 21 C 5.772042 4.328660 3.757657 2.408992 9.955199 22 C 7.079472 5.392764 5.045892 1.301639 8.877445 23 C 9.190763 7.256626 7.183431 2.307229 7.767360 24 C 9.294697 7.566482 7.257184 1.377042 6.865472 25 C 10.620210 8.979683 8.586983 2.459618 5.389694 26 C 11.800622 10.040463 9.745579 3.737152 4.831700 27 C 13.033124 11.342324 10.983103 4.876845 3.509231 28 C 13.203845 11.689785 11.194418 5.074749 2.595180 29 C 12.168897 10.801826 10.209779 4.229914 3.509901 30 C 10.843292 9.428395 8.869423 2.846413 4.832565 31 C 14.561412 13.095683 12.565201 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556622 16.150035 33 H 2.150959 3.228113 2.128696 7.337061 14.521056 34 H 5.849672 4.197011 4.458625 4.079586 11.144190 35 H 7.404762 6.902262 6.580427 5.470611 10.794036 36 H 6.019959 4.874825 4.031711 2.575209 9.733822 37 H 10.052287 8.035298 8.076489 3.350152 7.730073 38 H 11.846862 9.955580 9.788755 4.091102 5.632997 39 H 13.944169 12.180120 11.881839 5.839025 3.491787 40 H 12.482373 11.275147 10.588585 4.862775 3.493093 41 H 10.065197 8.802947 8.150294 2.480567 5.648540 42 H 3.934049 3.307953 2.069108 4.966079 12.169206 43 H 4.155829 2.792446 2.085175 5.146336 12.506307 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612945 1.517824 0.000000 15 C 4.648303 4.115878 2.694935 1.576179 0.000000 16 C 5.027082 5.030182 3.891593 2.589792 1.477062 17 C 5.737471 5.718899 4.986135 3.826821 2.449091 18 C 6.304446 5.854484 5.307239 4.375572 2.812551 19 C 5.799488 4.950671 4.520049 3.903511 2.440595 20 C 4.869299 3.899450 3.187470 2.689088 1.467800 21 C 5.471857 4.787246 2.599106 1.467586 1.586037 22 C 6.607363 6.172971 3.887437 2.619800 2.679883 23 C 8.505729 8.405347 6.089171 4.793031 4.887760 24 C 8.792852 8.376995 6.049968 4.835028 4.714245 25 C 10.190599 9.648026 7.335083 6.190037 5.939852 26 C 11.280836 10.866056 8.499035 7.333469 7.180815 27 C 12.570754 12.058855 9.709661 8.584825 8.346723 28 C 12.874731 12.167451 9.904960 8.852591 8.465656 29 C 11.940608 11.100743 8.933445 7.939702 7.450653 30 C 10.577308 9.797472 7.604975 6.570282 6.121341 31 C 14.269989 13.503938 11.266838 10.247656 9.819883 32 H 1.080236 3.137226 4.463162 4.871250 5.415296 33 H 3.151148 1.079554 2.875935 4.062154 4.426019 34 H 5.111409 5.455364 4.160072 2.758439 2.217991 35 H 7.357924 6.902335 6.352154 5.383924 3.811581 36 H 5.944013 4.883076 2.756833 2.175855 2.211829 37 H 9.280393 9.329735 7.031203 5.733945 5.865828 38 H 11.216997 10.979259 8.583643 7.387445 7.379614 39 H 13.424739 12.994868 10.614517 9.476349 9.296447 40 H 12.362275 11.380568 9.328231 8.420025 7.829791 41 H 9.898655 8.991810 6.910744 5.949470 5.391921 42 H 4.146412 2.666621 1.086123 2.177527 2.913915 43 H 3.904322 3.175801 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639227 3.739881 4.070973 3.655340 2.644568 22 C 3.098712 4.144588 4.660777 4.595733 3.858133 23 C 4.749014 5.604991 6.334503 6.635175 6.124400 24 C 4.811405 5.542678 5.966620 6.145833 5.721626 25 C 6.043969 6.588944 6.820187 7.023083 6.761757 26 C 7.161143 7.706993 8.047632 8.346264 8.090305 27 C 8.347440 8.780944 8.986885 9.287730 9.134583 28 C 8.575609 8.889866 8.868645 9.090893 9.046427 29 C 7.677637 7.950277 7.780267 7.900460 7.887829 30 C 6.370763 6.749019 6.679539 6.776623 6.657966 31 C 9.930870 10.168260 10.061469 10.287616 10.318188 32 H 5.552587 6.185623 6.878980 6.532081 5.709925 33 H 5.514313 6.117232 6.007263 4.923603 3.922184 34 H 1.082048 2.112145 3.396917 3.863787 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478095 4.393596 4.389313 3.711922 2.709433 37 H 5.579438 6.380682 7.197266 7.603383 7.135739 38 H 7.264138 7.900867 8.421292 8.772882 8.435982 39 H 9.232941 9.676687 9.953525 10.304665 10.143022 40 H 8.135366 8.303553 7.946655 7.991637 8.076169 41 H 5.778315 6.116259 5.891959 5.864635 5.767115 42 H 4.308443 5.250511 5.277286 4.279116 2.972928 43 H 4.677027 5.874028 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539610 1.475930 0.000000 26 C 6.093736 4.721154 3.028610 2.508383 1.400587 27 C 7.279503 5.973870 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794514 29 C 6.492414 5.521795 4.950471 3.765377 2.422025 30 C 5.132771 4.136953 3.768391 2.486258 1.400036 31 C 8.829587 7.727410 6.620470 5.705550 4.229765 32 H 6.297054 7.320487 9.048922 9.455297 10.881072 33 H 5.004233 6.457188 8.793357 8.604238 9.780481 34 H 2.955121 3.066153 4.302762 4.668347 5.993442 35 H 4.916760 5.316842 6.744177 6.290540 6.954590 36 H 1.085129 2.129933 4.480062 3.913369 4.952056 37 H 4.931858 3.482862 1.080094 2.211295 2.943436 38 H 6.288317 4.840448 2.737643 2.738092 2.162679 39 H 8.220295 6.865256 5.071065 4.653253 3.404501 40 H 6.953424 6.157559 5.889796 4.632796 3.404734 41 H 4.484233 3.744112 4.035089 2.678957 2.147580 42 H 2.758803 4.154202 6.486343 6.218792 7.371939 43 H 3.081957 4.118639 6.094781 6.157264 7.448085 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914073 13.229638 13.601021 12.716249 11.343646 33 H 11.051742 12.176305 12.170675 11.035421 9.787374 34 H 6.966149 8.225453 8.627751 7.874567 6.549006 35 H 8.135642 8.954002 8.743235 7.664271 6.696445 36 H 6.254275 7.324229 7.326281 6.256823 4.969235 37 H 2.922789 4.252807 5.282605 5.303615 4.304190 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612765 9.734910 9.782073 8.715190 7.447384 43 H 8.515119 9.743148 10.027328 9.145522 7.828115 31 32 33 34 35 31 C 0.000000 32 H 15.008782 0.000000 33 H 13.459410 4.166778 0.000000 34 H 10.014501 5.505072 6.080289 0.000000 35 H 9.845740 7.895452 7.002112 4.191046 0.000000 36 H 8.644331 6.866969 4.866061 3.964626 5.170748 37 H 6.622290 9.745366 9.771668 5.007316 7.547361 38 H 4.583020 11.782022 11.258134 6.909658 8.579266 39 H 2.675574 14.046866 13.148579 9.030529 9.907977 40 H 2.676266 13.178802 11.221706 8.456133 7.752715 41 H 4.596074 10.709186 8.915583 6.112026 5.939323 42 H 11.090698 5.195540 2.573253 4.784617 6.269204 43 H 11.391899 4.810912 3.530579 4.754607 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591050 2.279945 0.000000 39 H 8.313208 4.706318 2.453945 0.000000 40 H 6.588375 6.321215 4.956457 4.302970 0.000000 41 H 4.192260 4.776100 4.296115 4.955309 2.475528 42 H 2.492068 7.491974 8.824304 10.689308 8.994955 43 H 3.226168 6.971182 8.516667 10.593764 9.603704 41 42 43 41 H 0.000000 42 H 6.655165 0.000000 43 H 7.230202 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257175 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7249960243 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6908523681 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000009 0.000014 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1797 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2282. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3417 2682. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001330 -0.000000265 -0.000000112 2 9 -0.000000221 -0.000001731 -0.000000012 3 9 -0.000001172 0.000001164 0.000000116 4 8 0.000001142 0.000000650 -0.000000079 5 1 0.000001289 0.000000782 -0.000000081 6 7 0.000000120 0.000002036 0.000000020 7 7 0.000000938 0.000001445 -0.000000042 8 7 0.000000325 0.000001788 -0.000000005 9 7 0.000000061 -0.000000132 0.000000001 10 7 -0.000001127 -0.000001948 0.000000032 11 6 0.000000787 0.000001629 -0.000000018 12 6 -0.000000130 0.000002106 0.000000058 13 6 0.000000275 0.000001721 0.000000009 14 6 0.000000409 0.000000875 -0.000000039 15 6 -0.000000253 0.000000240 0.000000057 16 6 0.000000070 -0.000000524 -0.000000001 17 6 -0.000000457 -0.000001039 -0.000000004 18 6 -0.000001304 -0.000000892 0.000000099 19 6 -0.000001502 -0.000000162 0.000000121 20 6 -0.000001013 0.000000400 0.000000058 21 6 0.000000016 0.000000583 0.000000010 22 6 0.000000413 0.000000079 -0.000000031 23 6 0.000001207 -0.000000728 -0.000000100 24 6 0.000000450 -0.000000583 -0.000000045 25 6 0.000000136 -0.000000873 -0.000000024 26 6 0.000000599 -0.000001223 -0.000000077 27 6 0.000000261 -0.000001533 -0.000000063 28 6 -0.000000514 -0.000001424 -0.000000010 29 6 -0.000000971 -0.000001049 0.000000051 30 6 -0.000000657 -0.000000809 0.000000026 31 6 -0.000000892 -0.000001669 0.000000101 32 1 0.000001164 0.000001438 -0.000000064 33 1 -0.000000673 0.000002405 0.000000095 34 1 0.000000646 -0.000000649 -0.000000064 35 1 -0.000001641 -0.000001399 0.000000096 36 1 -0.000000408 0.000000931 0.000000053 37 1 0.000001648 -0.000001064 -0.000000151 38 1 0.000001189 -0.000001274 -0.000000124 39 1 0.000000605 -0.000001768 -0.000000082 40 1 -0.000001584 -0.000001008 0.000000117 41 1 -0.000000996 -0.000000519 0.000000074 42 1 -0.000000288 0.000001929 0.000000056 43 1 0.000000725 0.000002068 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002405 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 0.000000072 RMS 0.000000018 Search for a local minimum. Step number 144 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -3.55D-11 DEPred=-4.00D-11 R= 8.88D-01 Trust test= 8.88D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-8.02676063D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75636 0.24364 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 -0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 -0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 0.00000 2.59916 R7 2.56054 0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 -0.00000 0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 -0.00000 0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 -0.00000 0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 -0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86827 0.00000 -0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 -0.00000 -0.00000 0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 -0.00000 -0.00000 -0.00000 2.97855 R22 2.77334 0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 -0.00000 -0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 0.00000 0.00000 -0.00000 0.00000 2.99718 R26 2.54527 0.00000 0.00000 -0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 -0.00000 0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 -0.00000 0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 -0.00000 0.00000 -0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 -0.00000 0.00000 2.64568 R39 2.61820 0.00000 -0.00000 0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 -0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 -0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 -0.00000 0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 -0.00000 0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 0.00000 -0.00000 0.00000 -0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 0.00000 -0.00000 0.00000 -0.00000 1.92439 A16 1.89002 -0.00000 0.00000 -0.00000 0.00000 1.89002 A17 1.90531 -0.00000 0.00000 -0.00000 0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 0.00000 1.96232 A19 1.87555 0.00000 -0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 0.00000 -0.00000 2.00804 A24 2.11435 0.00000 0.00000 -0.00000 0.00000 2.11435 A25 2.11269 -0.00000 0.00000 -0.00000 0.00000 2.11269 A26 2.02454 0.00000 0.00000 -0.00000 0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 0.00000 -0.00000 0.00000 2.07616 A30 2.09336 0.00000 -0.00000 0.00000 -0.00000 2.09335 A31 2.09809 0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 0.00000 -0.00000 0.00000 -0.00000 2.10759 A35 2.07551 0.00000 0.00000 -0.00000 0.00000 2.07551 A36 2.08388 -0.00000 0.00000 -0.00000 0.00000 2.08388 A37 2.04220 -0.00000 0.00000 -0.00000 0.00000 2.04220 A38 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 -0.00000 0.00000 -0.00000 2.16626 A40 2.11885 0.00000 -0.00000 0.00000 -0.00000 2.11885 A41 2.05895 0.00000 -0.00000 0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 0.00000 -0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12946 -0.00000 0.00000 -0.00000 0.00000 2.12946 A47 1.92664 0.00000 -0.00000 0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 -0.00000 0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 0.00000 -0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 -0.00000 0.00000 2.10250 A63 2.07312 -0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 0.00000 -0.00000 0.00000 -0.00000 2.09908 A66 2.09549 -0.00000 0.00000 -0.00000 0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 0.00000 -0.00000 0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 0.00000 -0.00000 0.00000 2.09532 A72 2.09940 0.00000 -0.00000 0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 A77 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 -0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84933 0.00000 -0.00000 -0.00000 -0.00000 -0.84933 D6 1.68033 0.00000 -0.00000 -0.00000 -0.00000 1.68033 D7 2.90251 0.00000 -0.00000 -0.00000 -0.00000 2.90251 D8 -0.00796 0.00000 -0.00000 0.00000 0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 -0.00000 0.00000 -0.00074 D13 3.11801 -0.00000 -0.00000 0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 0.00000 -0.00000 -3.13690 D16 -0.00421 0.00000 -0.00000 0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01967 -0.00000 0.00000 -0.00000 0.00000 0.01967 D20 -0.84167 -0.00000 -0.00000 0.00000 -0.00000 -0.84167 D21 -2.99533 -0.00000 -0.00000 0.00000 -0.00000 -2.99533 D22 1.21492 -0.00000 -0.00000 0.00000 -0.00000 1.21492 D23 2.27161 -0.00000 -0.00000 0.00000 -0.00000 2.27161 D24 0.11795 -0.00000 -0.00000 0.00000 -0.00000 0.11795 D25 -1.95499 -0.00000 -0.00000 0.00000 -0.00000 -1.95499 D26 -0.00365 -0.00000 -0.00000 0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13043 D28 -0.00254 0.00000 -0.00000 0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 -0.00000 0.00000 -0.00000 -3.13483 D30 1.17677 0.00000 0.00000 -0.00000 0.00000 1.17678 D31 -1.31006 0.00000 0.00000 -0.00000 0.00000 -1.31005 D32 -2.61581 0.00000 0.00000 -0.00000 0.00000 -2.61581 D33 -2.99542 -0.00000 0.00000 -0.00000 0.00000 -2.99542 D34 0.80093 0.00000 0.00000 -0.00000 0.00000 0.80093 D35 -0.50483 -0.00000 0.00000 -0.00000 0.00000 -0.50483 D36 -0.89807 -0.00000 0.00000 -0.00000 0.00000 -0.89807 D37 2.89829 0.00000 0.00000 -0.00000 0.00000 2.89829 D38 1.59253 -0.00000 0.00000 -0.00000 0.00000 1.59253 D39 -0.03307 0.00000 -0.00000 0.00000 -0.00000 -0.03307 D40 -2.58384 0.00000 -0.00000 0.00000 -0.00000 -2.58384 D41 2.44362 0.00000 -0.00000 0.00000 -0.00000 2.44362 D42 -0.10716 0.00000 -0.00000 0.00000 -0.00000 -0.10716 D43 0.08074 -0.00000 0.00000 -0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 -0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 -0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 -0.00000 0.00000 0.19780 D47 -2.87880 0.00000 -0.00000 0.00000 0.00000 -2.87880 D48 0.27920 0.00000 -0.00000 0.00000 -0.00000 0.27920 D49 -0.25760 -0.00000 -0.00000 -0.00000 -0.00000 -0.25760 D50 2.90040 -0.00000 -0.00000 -0.00000 -0.00000 2.90040 D51 2.30481 0.00000 -0.00000 0.00000 -0.00000 2.30481 D52 -0.82038 0.00000 -0.00000 0.00000 -0.00000 -0.82038 D53 0.02713 -0.00000 -0.00000 -0.00000 -0.00000 0.02712 D54 3.06911 -0.00000 0.00000 -0.00000 0.00000 3.06911 D55 -2.54457 -0.00000 -0.00000 -0.00000 -0.00000 -2.54457 D56 0.49742 0.00000 0.00000 0.00000 0.00000 0.49742 D57 1.18261 -0.00000 -0.00000 -0.00000 -0.00000 1.18260 D58 -2.05859 0.00000 -0.00000 0.00000 -0.00000 -2.05859 D59 -0.23421 -0.00000 -0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57215 -0.00000 -0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 -0.00000 0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 -0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 0.00000 0.00000 -2.84724 D68 0.46482 -0.00000 -0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48588 -0.00000 0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 -0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00000 0.00000 2.70798 D73 2.79024 0.00000 0.00000 0.00000 0.00000 2.79024 D74 -0.24871 -0.00000 -0.00000 -0.00000 -0.00000 -0.24871 D75 -0.05479 -0.00000 -0.00001 -0.00000 -0.00001 -0.05479 D76 3.07014 -0.00000 -0.00001 0.00000 -0.00001 3.07013 D77 1.28102 -0.00000 -0.00001 -0.00000 -0.00001 1.28102 D78 -1.87723 -0.00000 -0.00001 0.00000 -0.00001 -1.87724 D79 -2.67222 -0.00000 -0.00001 -0.00000 -0.00001 -2.67223 D80 0.45270 -0.00000 -0.00001 0.00000 -0.00001 0.45270 D81 0.00751 0.00000 0.00000 -0.00000 0.00000 0.00751 D82 3.13899 0.00000 0.00000 -0.00000 0.00000 3.13899 D83 -3.12192 -0.00000 -0.00000 -0.00000 -0.00000 -3.12192 D84 0.00956 -0.00000 -0.00000 0.00000 -0.00000 0.00956 D85 -2.95257 -0.00000 -0.00001 -0.00000 -0.00001 -2.95258 D86 0.18960 -0.00000 -0.00001 -0.00000 -0.00001 0.18959 D87 0.19957 -0.00000 -0.00001 -0.00000 -0.00001 0.19956 D88 -2.94146 -0.00000 -0.00001 -0.00000 -0.00001 -2.94147 D89 -3.13207 0.00000 -0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 -0.00000 0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 -0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 -0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 -0.00000 0.00000 3.12472 D100 -0.01066 0.00000 0.00000 -0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 -0.00000 0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 0.00000 -0.00000 0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 -0.00000 0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 -0.00000 0.00149 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 0.000009 0.000004 NO Predicted change in Energy=-3.386747D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721789 5.243773 7.310617 2 9 0 -1.084178 8.017416 3.886567 3 9 0 3.937966 9.708418 4.055857 4 8 0 3.114105 5.633793 4.849465 5 1 0 3.284152 5.418552 3.910724 6 7 0 5.213046 7.482205 0.928346 7 7 0 4.354779 6.046534 2.436340 8 7 0 4.959651 7.083873 3.063293 9 7 0 2.065425 7.505620 8.473206 10 7 0 -0.534334 9.408716 15.377019 11 6 0 4.530805 6.334511 1.159236 12 6 0 5.460302 7.926989 2.149625 13 6 0 4.959977 7.156860 4.514401 14 6 0 3.561062 6.918547 5.052951 15 6 0 2.448734 8.030805 4.953215 16 6 0 1.090563 7.559620 4.613996 17 6 0 0.150179 8.435677 4.211078 18 6 0 0.392169 9.854491 4.357270 19 6 0 1.681672 10.263473 4.334095 20 6 0 2.691140 9.395235 4.469472 21 6 0 3.116191 7.540184 6.305733 22 6 0 2.334972 6.873600 7.367694 23 6 0 1.062584 5.467385 8.877200 24 6 0 1.343711 6.721207 9.345026 25 6 0 0.941887 7.282065 10.649765 26 6 0 0.408154 6.470609 11.658880 27 6 0 0.024714 7.012442 12.875013 28 6 0 0.177408 8.385441 13.100774 29 6 0 0.716153 9.205943 12.103707 30 6 0 1.093992 8.652876 10.890267 31 6 0 -0.216141 8.951369 14.359659 32 1 0 4.154112 5.693276 0.375764 33 1 0 5.983922 8.833307 2.413910 34 1 0 0.855416 6.507553 4.707199 35 1 0 -0.445400 10.491008 4.637729 36 1 0 3.761014 8.313048 6.711182 37 1 0 0.503644 4.675716 9.354117 38 1 0 0.298269 5.402922 11.505194 39 1 0 -0.386255 6.376962 13.651007 40 1 0 0.835054 10.268803 12.280775 41 1 0 1.511592 9.282066 10.113546 42 1 0 5.357472 8.124372 4.806941 43 1 0 5.603531 6.368733 4.913144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224047 0.000000 3 F 5.952980 5.301894 0.000000 4 O 2.854458 4.922846 4.232155 0.000000 5 H 3.745771 5.083009 4.341830 0.977998 0.000000 6 N 7.611363 6.978005 4.045143 4.816364 4.107783 7 N 5.597825 5.964041 4.025663 2.744594 1.927281 8 N 5.648848 6.170669 2.986178 2.949438 2.509728 9 N 2.566253 5.587414 5.279366 4.211291 5.163080 10 N 9.354341 11.587430 12.176207 11.763951 12.727064 11 C 6.849800 6.465178 4.486103 4.014453 3.156550 12 C 6.914621 6.771659 3.020715 4.248827 3.758904 13 C 4.686639 6.137307 2.786615 2.416452 2.488881 14 C 3.359294 4.913880 2.986576 1.375416 1.905609 15 C 3.722008 3.690445 2.416082 2.489809 2.934037 16 C 3.610175 2.338424 3.610617 2.803387 3.144932 17 C 4.718618 1.343088 3.998912 4.128311 4.360624 18 C 5.634614 2.403332 3.561582 5.046334 5.314182 19 C 5.835982 3.590958 2.340164 4.873542 5.120591 20 C 5.123123 4.060934 1.350458 3.804174 4.059294 21 C 2.868389 4.870648 3.230867 2.398968 3.203998 22 C 1.742294 5.011701 4.644788 2.913013 3.868947 23 C 1.714274 6.001471 7.035591 4.523171 5.440922 24 C 2.542552 6.113066 6.605218 4.952457 5.915560 25 C 3.989084 7.098347 7.638279 6.409275 7.373843 26 C 4.705119 8.064026 8.986041 7.374995 8.331392 27 C 6.080358 9.112177 10.017951 8.709445 9.670723 28 C 6.766174 9.307451 9.884462 9.180406 10.144521 29 C 6.299508 8.495597 8.683343 8.434124 9.384237 30 C 4.982972 7.362068 7.477401 7.048901 7.998229 31 C 8.197001 10.550422 11.135442 10.608517 11.572082 32 H 7.362774 6.720643 5.450795 4.593382 3.650787 33 H 7.418105 7.265840 2.765456 4.940108 4.603234 34 H 3.020849 2.591360 4.491315 2.425979 2.778319 35 H 6.274912 2.662882 4.490537 6.025566 6.337816 36 H 3.733392 5.616202 3.004849 3.326092 4.055622 37 H 2.445906 6.601684 8.074294 5.293799 6.157398 38 H 4.432404 8.172528 9.342233 7.230557 8.160374 39 H 6.777058 9.925849 11.039221 9.501156 10.452921 40 H 7.123181 8.900277 8.808597 9.049959 9.979017 41 H 4.920204 6.863864 6.539469 6.602158 7.519555 42 H 5.271095 6.507947 2.255732 3.352236 3.524674 43 H 4.699078 6.964012 3.829170 2.596427 2.699483 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175145 6.619202 6.149925 0.000000 10 N 15.668695 14.236182 13.682712 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402977 12 C 1.323061 2.200114 1.340256 7.189606 14.597779 13 C 3.609666 2.432576 1.452942 4.916524 12.379612 14 C 4.478742 2.870025 2.437647 3.778854 11.382425 15 C 4.913446 3.728940 3.282254 3.579537 10.929457 16 C 5.530360 4.205558 4.195338 3.980801 11.040929 17 C 6.108852 5.151346 5.125994 4.764337 11.229141 18 C 6.373863 5.821752 5.496599 5.025725 11.067610 19 C 5.639609 5.341306 4.740247 4.988513 11.295462 20 C 4.749660 4.256186 3.530704 4.471247 11.374465 21 C 5.772042 4.328660 3.757657 2.408992 9.955198 22 C 7.079472 5.392764 5.045892 1.301639 8.877445 23 C 9.190763 7.256627 7.183431 2.307229 7.767360 24 C 9.294697 7.566482 7.257184 1.377042 6.865472 25 C 10.620210 8.979684 8.586982 2.459618 5.389694 26 C 11.800622 10.040464 9.745580 3.737153 4.831700 27 C 13.033124 11.342325 10.983103 4.876846 3.509231 28 C 13.203844 11.689785 11.194416 5.074749 2.595180 29 C 12.168896 10.801826 10.209776 4.229913 3.509901 30 C 10.843291 9.428395 8.869420 2.846412 4.832565 31 C 14.561411 13.095683 12.565200 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556622 16.150037 33 H 2.150959 3.228113 2.128696 7.337060 14.521052 34 H 5.849669 4.197009 4.458623 4.079593 11.144201 35 H 7.404758 6.902260 6.580426 5.470619 10.794055 36 H 6.019958 4.874825 4.031711 2.575207 9.733819 37 H 10.052287 8.035298 8.076490 3.350152 7.730074 38 H 11.846863 9.955582 9.788757 4.091103 5.632997 39 H 13.944169 12.180121 11.881840 5.839026 3.491787 40 H 12.482372 11.275146 10.588581 4.862774 3.493093 41 H 10.065196 8.802946 8.150290 2.480565 5.648540 42 H 3.934049 3.307953 2.069108 4.966078 12.169201 43 H 4.155829 2.792445 2.085175 5.146334 12.506301 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054936 3.612945 1.517824 0.000000 15 C 4.648301 4.115876 2.694936 1.576179 0.000000 16 C 5.027078 5.030180 3.891593 2.589792 1.477062 17 C 5.737467 5.718896 4.986134 3.826821 2.449091 18 C 6.304442 5.854481 5.307238 4.375572 2.812551 19 C 5.799485 4.950668 4.520049 3.903511 2.440595 20 C 4.869297 3.899448 3.187470 2.689088 1.467800 21 C 5.471856 4.787245 2.599107 1.467586 1.586037 22 C 6.607363 6.172971 3.887437 2.619800 2.679883 23 C 8.505729 8.405347 6.089172 4.793031 4.887759 24 C 8.792852 8.376994 6.049968 4.835028 4.714247 25 C 10.190600 9.648025 7.335081 6.190037 5.939855 26 C 11.280837 10.866056 8.499036 7.333470 7.180816 27 C 12.570754 12.058854 9.709660 8.584826 8.346725 28 C 12.874731 12.167449 9.904957 8.852590 8.465661 29 C 11.940608 11.100740 8.933440 7.939701 7.450659 30 C 10.577309 9.797469 7.604970 6.570281 6.121347 31 C 14.269989 13.503936 11.266835 10.247656 9.819887 32 H 1.080236 3.137226 4.463162 4.871250 5.415294 33 H 3.151148 1.079554 2.875935 4.062154 4.426018 34 H 5.111405 5.455361 4.160071 2.758439 2.217991 35 H 7.357921 6.902332 6.352154 5.383924 3.811581 36 H 5.944012 4.883075 2.756833 2.175855 2.211829 37 H 9.280393 9.329735 7.031204 5.733945 5.865828 38 H 11.216998 10.979261 8.583647 7.387447 7.379613 39 H 13.424739 12.994869 10.614519 9.476350 9.296448 40 H 12.362275 11.380564 9.328223 8.420023 7.829798 41 H 9.898655 8.991806 6.910737 5.949468 5.391930 42 H 4.146412 2.666621 1.086123 2.177527 2.913916 43 H 3.904322 3.175801 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728369 2.347078 1.338354 0.000000 21 C 2.639227 3.739882 4.070973 3.655339 2.644568 22 C 3.098714 4.144590 4.660778 4.595733 3.858133 23 C 4.749014 5.604991 6.334502 6.635174 6.124399 24 C 4.811410 5.542684 5.966625 6.145836 5.721627 25 C 6.043976 6.588954 6.820195 7.023088 6.761760 26 C 7.161146 7.706996 8.047634 8.346265 8.090306 27 C 8.347445 8.780951 8.986891 9.287733 9.134585 28 C 8.575619 8.889879 8.868658 9.090901 9.046431 29 C 7.677651 7.950297 7.780287 7.900472 7.887836 30 C 6.370777 6.749038 6.679557 6.776635 6.657972 31 C 9.930880 10.168275 10.061483 10.287625 10.318193 32 H 5.552583 6.185619 6.878977 6.532078 5.709923 33 H 5.514310 6.117228 6.007260 4.923600 3.922182 34 H 1.082048 2.112145 3.396917 3.863787 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478096 4.393596 4.389312 3.711921 2.709432 37 H 5.579437 6.380681 7.197264 7.603381 7.135738 38 H 7.264137 7.900864 8.421288 8.772880 8.435981 39 H 9.232943 9.676690 9.953527 10.304666 10.143023 40 H 8.135383 8.303578 7.946681 7.991653 8.076177 41 H 5.778333 6.116285 5.891985 5.864651 5.767123 42 H 4.308443 5.250511 5.277287 4.279117 2.972929 43 H 4.677027 5.874028 6.294268 5.557453 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093737 4.721155 3.028610 2.508383 1.400587 27 C 7.279504 5.973871 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794514 29 C 6.492413 5.521795 4.950472 3.765377 2.422025 30 C 5.132769 4.136953 3.768392 2.486258 1.400036 31 C 8.829586 7.727411 6.620471 5.705550 4.229765 32 H 6.297054 7.320486 9.048922 9.455298 10.881073 33 H 5.004232 6.457187 8.793357 8.604237 9.780480 34 H 2.955122 3.066156 4.302764 4.668353 5.993450 35 H 4.916760 5.316843 6.744176 6.290545 6.954600 36 H 1.085129 2.129933 4.480062 3.913368 4.952054 37 H 4.931858 3.482863 1.080094 2.211295 2.943436 38 H 6.288319 4.840450 2.737642 2.738092 2.162679 39 H 8.220296 6.865257 5.071065 4.653253 3.404501 40 H 6.953422 6.157559 5.889797 4.632796 3.404734 41 H 4.484231 3.744111 4.035090 2.678957 2.147580 42 H 2.758803 4.154202 6.486344 6.218791 7.371937 43 H 3.081958 4.118639 6.094783 6.157263 7.448082 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914073 13.229639 13.601022 12.716251 11.343648 33 H 11.051742 12.176304 12.170672 11.035416 9.787370 34 H 6.966152 8.225458 8.627761 7.874582 6.549020 35 H 8.135645 8.954008 8.743251 7.664295 6.696468 36 H 6.254276 7.324229 7.326279 6.256817 4.969230 37 H 2.922788 4.252807 5.282606 5.303617 4.304192 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612766 9.734910 9.782069 8.715184 7.447378 43 H 8.515120 9.743147 10.027323 9.145514 7.828107 31 32 33 34 35 31 C 0.000000 32 H 15.008784 0.000000 33 H 13.459407 4.166778 0.000000 34 H 10.014512 5.505068 6.080287 0.000000 35 H 9.845758 7.895448 7.002109 4.191046 0.000000 36 H 8.644328 6.866968 4.866060 3.964627 5.170748 37 H 6.622291 9.745367 9.771667 5.007316 7.547358 38 H 4.583020 11.782021 11.258136 6.909657 8.579262 39 H 2.675574 14.046866 13.148580 9.030532 9.907979 40 H 2.676266 13.178805 11.221699 8.456151 7.752747 41 H 4.596074 10.709188 8.915577 6.112044 5.939354 42 H 11.090694 5.195540 2.573252 4.784618 6.269205 43 H 11.391894 4.810912 3.530580 4.754607 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591053 2.279942 0.000000 39 H 8.313209 4.706317 2.453945 0.000000 40 H 6.588368 6.321217 4.956457 4.302970 0.000000 41 H 4.192252 4.776102 4.296115 4.955309 2.475528 42 H 2.492069 7.491975 8.824308 10.689310 8.994945 43 H 3.226170 6.971184 8.516673 10.593765 9.603693 41 42 43 41 H 0.000000 42 H 6.655156 0.000000 43 H 7.230191 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257173 0.0643487 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7248861843 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6907425302 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1797 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2637. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2150 374. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001360 -0.000000298 -0.000000101 2 9 -0.000000191 -0.000001721 0.000000001 3 9 -0.000001199 0.000001139 0.000000088 4 8 0.000001186 0.000000682 -0.000000100 5 1 0.000001277 0.000000786 -0.000000067 6 7 0.000000147 0.000002039 0.000000025 7 7 0.000000937 0.000001478 -0.000000055 8 7 0.000000339 0.000001780 0.000000021 9 7 -0.000000013 -0.000000091 -0.000000030 10 7 -0.000001178 -0.000001895 0.000000111 11 6 0.000000756 0.000001618 -0.000000002 12 6 -0.000000141 0.000002091 0.000000018 13 6 0.000000276 0.000001756 -0.000000008 14 6 0.000000299 0.000000713 -0.000000011 15 6 -0.000000133 0.000000382 0.000000012 16 6 0.000000015 -0.000000508 -0.000000014 17 6 -0.000000507 -0.000001092 0.000000019 18 6 -0.000001249 -0.000000865 0.000000072 19 6 -0.000001511 -0.000000157 0.000000112 20 6 -0.000001038 0.000000387 0.000000127 21 6 0.000000096 0.000000609 -0.000000043 22 6 0.000000380 0.000000060 -0.000000003 23 6 0.000001242 -0.000000729 -0.000000125 24 6 0.000000465 -0.000000598 -0.000000041 25 6 0.000000144 -0.000000859 -0.000000034 26 6 0.000000620 -0.000001239 -0.000000047 27 6 0.000000298 -0.000001386 0.000000013 28 6 -0.000000558 -0.000001396 0.000000080 29 6 -0.000001066 -0.000001106 0.000000120 30 6 -0.000000685 -0.000000781 0.000000043 31 6 -0.000000778 -0.000001823 -0.000000181 32 1 0.000001156 0.000001442 -0.000000064 33 1 -0.000000659 0.000002397 0.000000109 34 1 0.000000647 -0.000000667 -0.000000061 35 1 -0.000001653 -0.000001409 0.000000113 36 1 -0.000000407 0.000000911 0.000000074 37 1 0.000001650 -0.000001060 -0.000000147 38 1 0.000001251 -0.000001296 -0.000000108 39 1 0.000000668 -0.000001774 -0.000000089 40 1 -0.000001642 -0.000001014 0.000000078 41 1 -0.000001039 -0.000000513 0.000000045 42 1 -0.000000290 0.000001938 0.000000060 43 1 0.000000728 0.000002068 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002397 RMS 0.000000901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000055 Search for a local minimum. Step number 145 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 2.09D-11 DEPred=-3.39D-12 R=-6.18D+00 Trust test=-6.18D+00 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-8.80086089D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20484 0.79516 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 -0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 0.00000 -0.00000 2.53807 R4 2.55200 0.00000 0.00000 -0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 0.00000 -0.00000 0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45974 0.00000 -0.00000 0.00000 -0.00000 2.45974 R14 2.60223 0.00000 -0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 0.00000 -0.00000 0.00000 2.19195 R16 2.04135 0.00000 -0.00000 0.00000 -0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05247 -0.00000 0.00000 0.00000 0.00000 2.05247 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 0.00000 -0.00000 0.00000 2.97855 R22 2.77334 0.00000 -0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 0.00000 -0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99718 R26 2.54527 0.00000 -0.00000 0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 0.00000 -0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 -0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 0.00000 -0.00000 2.71223 R45 2.61922 0.00000 -0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 -0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 -0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 0.00000 0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 0.00000 -0.00000 1.94944 A9 2.00039 0.00000 -0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 -0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 -0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 0.00000 -0.00000 2.14411 A15 1.92439 -0.00000 0.00000 0.00000 0.00000 1.92439 A16 1.89002 0.00000 -0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 -0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 -0.00000 0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 -0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 -0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 0.00000 -0.00000 2.11435 A25 2.11269 0.00000 -0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 -0.00000 0.00000 -0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 0.00000 0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 -0.00000 0.00000 -0.00000 0.00000 2.09809 A32 2.08312 0.00000 -0.00000 0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 -0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 -0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 -0.00000 0.00000 0.00000 0.00000 2.11885 A41 2.05895 -0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 0.00000 0.00000 2.11175 A43 2.10810 0.00000 -0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 -0.00000 0.00000 2.02696 A46 2.12946 0.00000 -0.00000 -0.00000 -0.00000 2.12946 A47 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 -0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 -0.00000 0.00000 -0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 0.00000 -0.00000 2.24898 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 -0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 -0.00000 0.00000 2.08788 A60 2.07705 -0.00000 0.00000 0.00000 0.00000 2.07705 A61 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 -0.00000 0.00000 2.07312 A64 2.08860 0.00000 -0.00000 0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 0.00000 -0.00000 0.00000 2.09371 A70 2.08846 0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 -0.00000 0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 -0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84933 0.00000 0.00000 0.00000 0.00000 -0.84933 D6 1.68033 -0.00000 0.00000 0.00000 0.00000 1.68033 D7 2.90251 -0.00000 0.00000 -0.00000 0.00000 2.90251 D8 -0.00796 -0.00000 -0.00000 0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 -0.00000 0.00000 0.00000 3.13446 D10 0.00703 0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 -0.00000 0.00000 3.11801 D14 0.00550 0.00000 0.00000 -0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 -0.00000 0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 -0.00000 -0.00000 -0.00000 0.01967 D20 -0.84167 0.00000 0.00000 0.00000 0.00000 -0.84167 D21 -2.99533 0.00000 0.00000 0.00000 0.00000 -2.99533 D22 1.21492 0.00000 0.00000 0.00000 0.00000 1.21492 D23 2.27161 0.00000 0.00000 0.00000 0.00000 2.27161 D24 0.11795 0.00000 0.00000 0.00000 0.00000 0.11795 D25 -1.95499 0.00000 0.00000 0.00000 0.00000 -1.95499 D26 -0.00365 0.00000 0.00000 -0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 -0.00000 0.00000 -3.13043 D28 -0.00254 0.00000 -0.00000 0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17678 0.00000 -0.00000 0.00000 -0.00000 1.17678 D31 -1.31005 -0.00000 -0.00000 0.00000 -0.00000 -1.31006 D32 -2.61581 0.00000 -0.00000 0.00000 -0.00000 -2.61581 D33 -2.99542 0.00000 -0.00000 0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 -0.00000 0.00000 -0.00000 0.80093 D35 -0.50483 0.00000 -0.00000 0.00000 -0.00000 -0.50483 D36 -0.89807 0.00000 -0.00000 0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 -0.00000 0.00000 -0.00000 2.89829 D38 1.59253 0.00000 -0.00000 0.00000 -0.00000 1.59253 D39 -0.03307 -0.00000 0.00000 0.00000 0.00000 -0.03307 D40 -2.58384 -0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 -0.00000 0.00000 0.00000 0.00000 2.44362 D42 -0.10716 -0.00000 0.00000 0.00000 0.00000 -0.10716 D43 0.08074 0.00000 -0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 0.00000 -0.00000 0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 -0.00000 -0.00000 -0.00000 -0.00000 -2.87880 D48 0.27920 -0.00000 0.00000 -0.00000 -0.00000 0.27920 D49 -0.25760 -0.00000 0.00000 -0.00000 -0.00000 -0.25760 D50 2.90040 0.00000 0.00000 -0.00000 -0.00000 2.90040 D51 2.30481 -0.00000 0.00000 -0.00000 -0.00000 2.30481 D52 -0.82038 -0.00000 0.00000 -0.00000 0.00000 -0.82038 D53 0.02712 0.00000 0.00000 0.00000 0.00000 0.02713 D54 3.06911 0.00000 -0.00000 0.00000 0.00000 3.06911 D55 -2.54457 0.00000 0.00000 0.00000 0.00000 -2.54457 D56 0.49742 0.00000 -0.00000 0.00000 0.00000 0.49742 D57 1.18260 0.00000 0.00000 0.00000 0.00000 1.18261 D58 -2.05859 0.00000 0.00000 0.00000 0.00000 -2.05859 D59 -0.23421 0.00000 0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 0.00000 0.00000 0.00000 0.00000 -2.57215 D61 2.28111 0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 0.00000 -0.00000 0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D64 -0.20668 0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 -0.00000 0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 -0.00000 -0.00000 -2.84724 D68 0.46482 0.00000 0.00000 -0.00000 0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 -0.00000 -0.00000 2.70798 D73 2.79024 0.00000 -0.00000 0.00000 -0.00000 2.79024 D74 -0.24871 0.00000 0.00000 -0.00000 -0.00000 -0.24871 D75 -0.05479 0.00000 0.00001 0.00000 0.00001 -0.05479 D76 3.07013 0.00000 0.00001 0.00000 0.00001 3.07014 D77 1.28102 0.00000 0.00001 -0.00000 0.00001 1.28102 D78 -1.87724 0.00000 0.00001 0.00000 0.00001 -1.87724 D79 -2.67223 0.00000 0.00001 -0.00000 0.00001 -2.67222 D80 0.45270 0.00000 0.00001 0.00000 0.00001 0.45270 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D83 -3.12192 0.00000 0.00000 0.00000 0.00000 -3.12192 D84 0.00956 0.00000 0.00000 -0.00000 0.00000 0.00956 D85 -2.95258 0.00000 0.00001 -0.00000 0.00001 -2.95257 D86 0.18959 0.00000 0.00001 -0.00000 0.00001 0.18959 D87 0.19956 0.00000 0.00001 -0.00000 0.00001 0.19956 D88 -2.94147 0.00000 0.00001 -0.00000 0.00001 -2.94146 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 -0.00000 0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12472 0.00000 -0.00000 0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 0.00000 0.00000 -0.00167 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14130 -0.00000 0.00000 -0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 -0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.107730D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721797 5.243769 7.310620 2 9 0 -1.084178 8.017425 3.886581 3 9 0 3.937970 9.708417 4.055856 4 8 0 3.114103 5.633792 4.849463 5 1 0 3.284148 5.418552 3.910721 6 7 0 5.213043 7.482204 0.928342 7 7 0 4.354774 6.046534 2.436336 8 7 0 4.959650 7.083871 3.063290 9 7 0 2.065428 7.505619 8.473206 10 7 0 -0.534347 9.408720 15.377012 11 6 0 4.530799 6.334512 1.159233 12 6 0 5.460301 7.926986 2.149621 13 6 0 4.959977 7.156856 4.514398 14 6 0 3.561064 6.918545 5.052950 15 6 0 2.448737 8.030805 4.953218 16 6 0 1.090564 7.559624 4.614003 17 6 0 0.150181 8.435683 4.211089 18 6 0 0.392174 9.854497 4.357282 19 6 0 1.681678 10.263476 4.334103 20 6 0 2.691144 9.395235 4.469475 21 6 0 3.116196 7.540181 6.305734 22 6 0 2.334977 6.873597 7.367695 23 6 0 1.062590 5.467382 8.877202 24 6 0 1.343714 6.721205 9.345026 25 6 0 0.941888 7.282065 10.649764 26 6 0 0.408162 6.470607 11.658882 27 6 0 0.024718 7.012442 12.875013 28 6 0 0.177402 8.385442 13.100770 29 6 0 0.716139 9.205945 12.103699 30 6 0 1.093981 8.652878 10.890261 31 6 0 -0.216152 8.951372 14.359652 32 1 0 4.154103 5.693278 0.375760 33 1 0 5.983923 8.833303 2.413906 34 1 0 0.855415 6.507557 4.707205 35 1 0 -0.445393 10.491015 4.637745 36 1 0 3.761022 8.313043 6.711182 37 1 0 0.503651 4.675713 9.354119 38 1 0 0.298286 5.402919 11.505199 39 1 0 -0.386245 6.376961 13.651010 40 1 0 0.835032 10.268807 12.280764 41 1 0 1.511576 9.282069 10.113537 42 1 0 5.357474 8.124368 4.806938 43 1 0 5.603531 6.368728 4.913138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224050 0.000000 3 F 5.952982 5.301894 0.000000 4 O 2.854458 4.922846 4.232155 0.000000 5 H 3.745771 5.083011 4.341830 0.977998 0.000000 6 N 7.611364 6.978010 4.045142 4.816364 4.107783 7 N 5.597824 5.964044 4.025662 2.744594 1.927281 8 N 5.648848 6.170671 2.986178 2.949438 2.509728 9 N 2.566253 5.587405 5.279367 4.211291 5.163080 10 N 9.354340 11.587407 12.176206 11.763951 12.727064 11 C 6.849801 6.465183 4.486102 4.014453 3.156550 12 C 6.914621 6.771663 3.020715 4.248827 3.758904 13 C 4.686638 6.137308 2.786615 2.416452 2.488881 14 C 3.359293 4.913880 2.986576 1.375416 1.905609 15 C 3.722010 3.690445 2.416082 2.489809 2.934038 16 C 3.610178 2.338424 3.610617 2.803387 3.144933 17 C 4.718621 1.343088 3.998912 4.128311 4.360625 18 C 5.634618 2.403332 3.561582 5.046334 5.314183 19 C 5.835985 3.590958 2.340164 4.873542 5.120591 20 C 5.123125 4.060934 1.350458 3.804174 4.059294 21 C 2.868389 4.870647 3.230868 2.398968 3.203998 22 C 1.742294 5.011698 4.644789 2.913013 3.868947 23 C 1.714274 6.001468 7.035592 4.523171 5.440922 24 C 2.542552 6.113057 6.605219 4.952457 5.915561 25 C 3.989084 7.098333 7.638279 6.409276 7.373843 26 C 4.705119 8.064017 8.986042 7.374996 8.331393 27 C 6.080358 9.112165 10.017951 8.709445 9.670724 28 C 6.766174 9.307432 9.884462 9.180406 10.144521 29 C 6.299508 8.495572 8.683343 8.434124 9.384237 30 C 4.982972 7.362045 7.477401 7.048901 7.998229 31 C 8.197001 10.550400 11.135442 10.608517 11.572082 32 H 7.362775 6.720648 5.450794 4.593381 3.650787 33 H 7.418105 7.265843 2.765456 4.940108 4.603234 34 H 3.020852 2.591360 4.491314 2.425979 2.778320 35 H 6.274916 2.662882 4.490537 6.025567 6.337817 36 H 3.733391 5.616202 3.004852 3.326092 4.055622 37 H 2.445906 6.601682 8.074295 5.293799 6.157399 38 H 4.432404 8.172526 9.342233 7.230557 8.160374 39 H 6.777058 9.925840 11.039221 9.501156 10.452921 40 H 7.123180 8.900246 8.808596 9.049960 9.979016 41 H 4.920204 6.863836 6.539469 6.602158 7.519554 42 H 5.271093 6.507947 2.255732 3.352236 3.524674 43 H 4.699076 6.964013 3.829171 2.596428 2.699484 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175145 6.619202 6.149926 0.000000 10 N 15.668695 14.236182 13.682714 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402977 12 C 1.323061 2.200114 1.340256 7.189607 14.597781 13 C 3.609666 2.432576 1.452942 4.916525 12.379615 14 C 4.478743 2.870025 2.437647 3.778854 11.382426 15 C 4.913448 3.728941 3.282254 3.579534 10.929452 16 C 5.530363 4.205560 4.195339 3.980795 11.040918 17 C 6.108856 5.151348 5.125996 4.764330 11.229123 18 C 6.373867 5.821753 5.496600 5.025718 11.067593 19 C 5.639611 5.341307 4.740248 4.988508 11.295451 20 C 4.749661 4.256186 3.530705 4.471245 11.374459 21 C 5.772042 4.328660 3.757657 2.408992 9.955199 22 C 7.079472 5.392764 5.045892 1.301639 8.877445 23 C 9.190764 7.256627 7.183431 2.307229 7.767360 24 C 9.294697 7.566482 7.257184 1.377042 6.865472 25 C 10.620210 8.979684 8.586983 2.459618 5.389694 26 C 11.800622 10.040464 9.745580 3.737152 4.831700 27 C 13.033124 11.342325 10.983104 4.876846 3.509231 28 C 13.203845 11.689785 11.194418 5.074749 2.595180 29 C 12.168896 10.801826 10.209779 4.229914 3.509901 30 C 10.843291 9.428395 8.869422 2.846413 4.832565 31 C 14.561411 13.095683 12.565201 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556622 16.150035 33 H 2.150959 3.228113 2.128696 7.337061 14.521056 34 H 5.849672 4.197010 4.458625 4.079587 11.144190 35 H 7.404762 6.902261 6.580427 5.470610 10.794032 36 H 6.019958 4.874825 4.031711 2.575209 9.733822 37 H 10.052288 8.035298 8.076490 3.350152 7.730073 38 H 11.846863 9.955581 9.788756 4.091102 5.632997 39 H 13.944169 12.180121 11.881840 5.839026 3.491787 40 H 12.482372 11.275147 10.588584 4.862775 3.493093 41 H 10.065196 8.802946 8.150292 2.480566 5.648540 42 H 3.934049 3.307953 2.069108 4.966079 12.169206 43 H 4.155829 2.792446 2.085175 5.146336 12.506308 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612945 1.517824 0.000000 15 C 4.648302 4.115878 2.694935 1.576179 0.000000 16 C 5.027081 5.030182 3.891593 2.589792 1.477062 17 C 5.737470 5.718899 4.986135 3.826821 2.449091 18 C 6.304445 5.854484 5.307239 4.375572 2.812551 19 C 5.799487 4.950671 4.520049 3.903511 2.440595 20 C 4.869298 3.899450 3.187470 2.689088 1.467800 21 C 5.471857 4.787246 2.599107 1.467586 1.586037 22 C 6.607363 6.172971 3.887437 2.619800 2.679883 23 C 8.505729 8.405347 6.089171 4.793031 4.887759 24 C 8.792852 8.376995 6.049969 4.835029 4.714245 25 C 10.190599 9.648026 7.335083 6.190037 5.939852 26 C 11.280837 10.866056 8.499036 7.333469 7.180814 27 C 12.570754 12.058855 9.709662 8.584826 8.346722 28 C 12.874730 12.167451 9.904960 8.852591 8.465656 29 C 11.940607 11.100742 8.933444 7.939702 7.450653 30 C 10.577308 9.797472 7.604975 6.570282 6.121341 31 C 14.269988 13.503938 11.266838 10.247656 9.819882 32 H 1.080236 3.137226 4.463162 4.871250 5.415295 33 H 3.151148 1.079554 2.875935 4.062154 4.426019 34 H 5.111408 5.455364 4.160072 2.758439 2.217991 35 H 7.357924 6.902335 6.352154 5.383924 3.811581 36 H 5.944013 4.883076 2.756833 2.175855 2.211829 37 H 9.280393 9.329735 7.031203 5.733945 5.865828 38 H 11.216998 10.979260 8.583645 7.387446 7.379613 39 H 13.424739 12.994869 10.614519 9.476349 9.296446 40 H 12.362274 11.380567 9.328229 8.420024 7.829791 41 H 9.898654 8.991809 6.910742 5.949469 5.391922 42 H 4.146412 2.666621 1.086123 2.177527 2.913915 43 H 3.904322 3.175801 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639227 3.739881 4.070973 3.655339 2.644568 22 C 3.098712 4.144588 4.660776 4.595733 3.858133 23 C 4.749013 5.604989 6.334501 6.635174 6.124399 24 C 4.811405 5.542677 5.966619 6.145832 5.721626 25 C 6.043969 6.588943 6.820185 7.023082 6.761757 26 C 7.161142 7.706990 8.047629 8.346261 8.090304 27 C 8.347439 8.780942 8.986882 9.287728 9.134582 28 C 8.575608 8.889864 8.868643 9.090891 9.046426 29 C 7.677638 7.950277 7.780267 7.900460 7.887829 30 C 6.370764 6.749020 6.679539 6.776623 6.657966 31 C 9.930869 10.168258 10.061467 10.287615 10.318187 32 H 5.552586 6.185623 6.878980 6.532080 5.709924 33 H 5.514312 6.117232 6.007263 4.923603 3.922184 34 H 1.082048 2.112145 3.396917 3.863786 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478095 4.393596 4.389312 3.711922 2.709433 37 H 5.579437 6.380679 7.197264 7.603381 7.135738 38 H 7.264136 7.900863 8.421288 8.772879 8.435981 39 H 9.232939 9.676683 9.953521 10.304662 10.143021 40 H 8.135367 8.303555 7.946656 7.991637 8.076169 41 H 5.778317 6.116262 5.891962 5.864636 5.767115 42 H 4.308443 5.250511 5.277286 4.279116 2.972928 43 H 4.677027 5.874028 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539610 1.475930 0.000000 26 C 6.093736 4.721154 3.028610 2.508383 1.400587 27 C 7.279503 5.973870 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794514 29 C 6.492414 5.521795 4.950471 3.765377 2.422025 30 C 5.132770 4.136953 3.768391 2.486258 1.400036 31 C 8.829586 7.727410 6.620470 5.705550 4.229765 32 H 6.297054 7.320487 9.048922 9.455297 10.881072 33 H 5.004233 6.457188 8.793357 8.604238 9.780481 34 H 2.955121 3.066154 4.302762 4.668347 5.993442 35 H 4.916760 5.316841 6.744175 6.290538 6.954587 36 H 1.085129 2.129933 4.480062 3.913369 4.952056 37 H 4.931858 3.482863 1.080094 2.211295 2.943436 38 H 6.288318 4.840449 2.737642 2.738092 2.162679 39 H 8.220295 6.865256 5.071065 4.653253 3.404501 40 H 6.953423 6.157559 5.889796 4.632796 3.404734 41 H 4.484232 3.744112 4.035089 2.678957 2.147580 42 H 2.758803 4.154202 6.486343 6.218792 7.371940 43 H 3.081958 4.118639 6.094782 6.157265 7.448085 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914073 13.229638 13.601021 12.716249 11.343646 33 H 11.051742 12.176305 12.170675 11.035420 9.787373 34 H 6.966147 8.225452 8.627751 7.874568 6.549007 35 H 8.135638 8.953997 8.743232 7.664270 6.696445 36 H 6.254276 7.324229 7.326281 6.256822 4.969234 37 H 2.922788 4.252807 5.282605 5.303616 4.304191 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612766 9.734911 9.782073 8.715189 7.447383 43 H 8.515121 9.743150 10.027329 9.145522 7.828114 31 32 33 34 35 31 C 0.000000 32 H 15.008782 0.000000 33 H 13.459410 4.166778 0.000000 34 H 10.014501 5.505071 6.080289 0.000000 35 H 9.845737 7.895451 7.002112 4.191046 0.000000 36 H 8.644331 6.866968 4.866060 3.964626 5.170748 37 H 6.622290 9.745367 9.771668 5.007315 7.547357 38 H 4.583020 11.782022 11.258135 6.909656 8.579261 39 H 2.675574 14.046866 13.148580 9.030527 9.907971 40 H 2.676266 13.178802 11.221704 8.456135 7.752716 41 H 4.596074 10.709186 8.915581 6.112028 5.939325 42 H 11.090698 5.195540 2.573252 4.784617 6.269204 43 H 11.391900 4.810912 3.530579 4.754607 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591051 2.279945 0.000000 39 H 8.313209 4.706318 2.453945 0.000000 40 H 6.588374 6.321215 4.956457 4.302970 0.000000 41 H 4.192259 4.776101 4.296115 4.955309 2.475528 42 H 2.492069 7.491974 8.824306 10.689310 8.994953 43 H 3.226169 6.971183 8.516670 10.593766 9.603703 41 42 43 41 H 0.000000 42 H 6.655163 0.000000 43 H 7.230200 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257176 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7250517436 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6909080860 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1225. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1905 1847. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 385. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1689 218. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001331 -0.000000273 -0.000000123 2 9 -0.000000203 -0.000001740 -0.000000036 3 9 -0.000001206 0.000001145 0.000000134 4 8 0.000001171 0.000000653 -0.000000077 5 1 0.000001283 0.000000777 -0.000000081 6 7 0.000000133 0.000002018 0.000000037 7 7 0.000000961 0.000001455 -0.000000049 8 7 0.000000322 0.000001791 0.000000020 9 7 0.000000033 -0.000000130 -0.000000006 10 7 -0.000001122 -0.000001936 0.000000063 11 6 0.000000796 0.000001612 -0.000000034 12 6 -0.000000167 0.000002123 0.000000030 13 6 0.000000264 0.000001728 0.000000007 14 6 0.000000366 0.000000834 0.000000009 15 6 -0.000000211 0.000000322 0.000000016 16 6 0.000000017 -0.000000503 -0.000000008 17 6 -0.000000459 -0.000001046 0.000000033 18 6 -0.000001255 -0.000000910 0.000000056 19 6 -0.000001511 -0.000000174 0.000000102 20 6 -0.000001020 0.000000408 0.000000118 21 6 0.000000072 0.000000581 -0.000000009 22 6 0.000000386 0.000000076 -0.000000027 23 6 0.000001198 -0.000000712 -0.000000124 24 6 0.000000479 -0.000000582 -0.000000037 25 6 0.000000130 -0.000000861 -0.000000036 26 6 0.000000552 -0.000001212 -0.000000086 27 6 0.000000238 -0.000001500 -0.000000051 28 6 -0.000000513 -0.000001434 0.000000006 29 6 -0.000000944 -0.000001069 0.000000061 30 6 -0.000000626 -0.000000808 0.000000047 31 6 -0.000000877 -0.000001702 0.000000047 32 1 0.000001168 0.000001435 -0.000000062 33 1 -0.000000673 0.000002405 0.000000103 34 1 0.000000646 -0.000000661 -0.000000065 35 1 -0.000001653 -0.000001397 0.000000095 36 1 -0.000000421 0.000000919 0.000000052 37 1 0.000001650 -0.000001064 -0.000000150 38 1 0.000001184 -0.000001279 -0.000000127 39 1 0.000000609 -0.000001765 -0.000000090 40 1 -0.000001575 -0.000001011 0.000000119 41 1 -0.000000993 -0.000000525 0.000000079 42 1 -0.000000285 0.000001939 0.000000060 43 1 0.000000724 0.000002070 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002405 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000041 Search for a local minimum. Step number 146 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -2.46D-11 DEPred=-1.11D-11 R= 2.22D+00 Trust test= 2.22D+00 RLast= 2.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-5.35090171D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56614 0.43386 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 0.00000 0.00000 3.29246 R2 3.23951 0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 -0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 -0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 0.00000 -0.00000 2.60223 R15 2.19195 0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 -0.00000 0.00000 0.00000 2.86827 R19 2.05247 0.00000 -0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 -0.00000 0.00000 0.00000 2.97855 R22 2.77334 -0.00000 -0.00000 -0.00000 -0.00000 2.77334 R23 2.79124 0.00000 -0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99718 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 0.00000 -0.00000 0.00000 0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 -0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 0.00000 -0.00000 0.00000 -0.00000 2.61820 R40 2.04898 0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 -0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 0.00000 -0.00000 0.00000 0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 0.00000 -0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 0.00000 0.00000 -0.00000 0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 -0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 -0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 0.00000 -0.00000 0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 0.00000 -0.00000 0.00000 1.90564 A21 1.97542 0.00000 -0.00000 0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 0.00000 -0.00000 2.00475 A23 2.00804 0.00000 -0.00000 0.00000 -0.00000 2.00804 A24 2.11435 -0.00000 0.00000 -0.00000 0.00000 2.11435 A25 2.11269 -0.00000 0.00000 -0.00000 0.00000 2.11269 A26 2.02454 0.00000 0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 0.00000 -0.00000 0.00000 -0.00000 2.09335 A31 2.09809 0.00000 -0.00000 0.00000 0.00000 2.09809 A32 2.08312 -0.00000 0.00000 -0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 0.00000 -0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 0.00000 -0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 -0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12946 -0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 0.00000 -0.00000 0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 0.00000 -0.00000 0.00000 0.00000 1.99233 A50 2.19525 0.00000 0.00000 -0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 -0.00000 0.00000 -0.00000 2.10238 A54 2.24898 -0.00000 0.00000 -0.00000 0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 -0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 0.00000 0.00000 2.08788 A60 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 0.00000 0.00000 -0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 -0.00000 0.00000 2.10250 A63 2.07312 -0.00000 -0.00000 0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 -0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 0.00000 2.08846 A71 2.09532 -0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 -0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 0.00000 -0.00000 2.09559 A76 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 -0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84933 -0.00000 -0.00000 0.00000 0.00000 -0.84933 D6 1.68033 -0.00000 -0.00000 0.00000 0.00000 1.68033 D7 2.90251 0.00000 -0.00000 0.00000 0.00000 2.90251 D8 -0.00796 0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11801 0.00000 -0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01967 -0.00000 0.00000 0.00000 0.00000 0.01967 D20 -0.84167 -0.00000 -0.00000 -0.00000 -0.00000 -0.84167 D21 -2.99533 -0.00000 -0.00000 -0.00000 -0.00000 -2.99533 D22 1.21492 -0.00000 -0.00000 -0.00000 -0.00000 1.21491 D23 2.27161 -0.00000 -0.00000 -0.00000 -0.00000 2.27160 D24 0.11795 -0.00000 -0.00000 -0.00000 -0.00000 0.11795 D25 -1.95499 -0.00000 -0.00000 -0.00000 -0.00000 -1.95499 D26 -0.00365 -0.00000 -0.00000 0.00000 0.00000 -0.00365 D27 -3.13043 -0.00000 -0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13483 D30 1.17678 -0.00000 0.00000 -0.00000 -0.00000 1.17677 D31 -1.31006 -0.00000 0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61581 -0.00000 0.00000 -0.00000 -0.00000 -2.61581 D33 -2.99542 -0.00000 0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 -0.00000 0.00000 0.80093 D35 -0.50483 -0.00000 0.00000 -0.00000 0.00000 -0.50483 D36 -0.89807 -0.00000 0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 -0.00000 0.00000 2.89829 D38 1.59253 -0.00000 0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 0.00000 -0.00000 -0.00000 -0.00000 -0.03307 D40 -2.58384 0.00000 -0.00000 0.00000 -0.00000 -2.58384 D41 2.44362 0.00000 -0.00000 -0.00000 -0.00000 2.44362 D42 -0.10716 0.00000 -0.00000 0.00000 -0.00000 -0.10716 D43 0.08074 -0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 -0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 0.00000 0.00000 0.00000 0.00000 -2.87880 D48 0.27920 -0.00000 0.00000 0.00000 0.00000 0.27920 D49 -0.25760 0.00000 0.00000 0.00000 0.00000 -0.25760 D50 2.90040 -0.00000 0.00000 0.00000 0.00000 2.90040 D51 2.30481 0.00000 0.00000 0.00000 0.00000 2.30481 D52 -0.82038 0.00000 -0.00000 0.00000 0.00000 -0.82038 D53 0.02713 -0.00000 -0.00000 -0.00000 -0.00000 0.02712 D54 3.06911 -0.00000 -0.00000 -0.00000 -0.00000 3.06911 D55 -2.54457 -0.00000 -0.00000 -0.00000 -0.00000 -2.54457 D56 0.49742 -0.00000 -0.00000 -0.00000 -0.00000 0.49742 D57 1.18261 -0.00000 -0.00000 -0.00000 -0.00000 1.18260 D58 -2.05859 -0.00000 -0.00000 -0.00000 -0.00000 -2.05859 D59 -0.23421 -0.00000 -0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57215 -0.00000 -0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 0.00000 0.00000 -0.05683 D63 3.12939 -0.00000 -0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 -0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84724 0.00000 0.00000 -0.00000 -0.00000 -2.84724 D68 0.46482 0.00000 -0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00000 0.00000 2.70798 D73 2.79024 -0.00000 0.00000 0.00000 0.00000 2.79024 D74 -0.24871 -0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05479 -0.00000 -0.00000 0.00000 -0.00000 -0.05479 D76 3.07014 -0.00000 -0.00000 -0.00000 -0.00000 3.07014 D77 1.28102 -0.00000 -0.00000 0.00000 -0.00000 1.28102 D78 -1.87724 -0.00000 -0.00000 -0.00000 -0.00000 -1.87724 D79 -2.67222 -0.00000 -0.00000 0.00000 -0.00000 -2.67223 D80 0.45270 -0.00000 -0.00000 -0.00000 -0.00000 0.45270 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13899 D83 -3.12192 -0.00000 -0.00000 -0.00000 -0.00000 -3.12192 D84 0.00956 0.00000 -0.00000 0.00000 0.00000 0.00956 D85 -2.95257 -0.00000 -0.00000 0.00000 -0.00000 -2.95257 D86 0.18959 -0.00000 -0.00000 0.00000 -0.00000 0.18959 D87 0.19956 -0.00000 -0.00000 0.00000 -0.00000 0.19956 D88 -2.94146 -0.00000 -0.00000 0.00000 -0.00000 -2.94146 D89 -3.13207 -0.00000 -0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 0.00000 0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 0.00000 0.00000 -0.00000 0.00000 -0.00437 D105 0.00335 0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.373208D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721790 5.243772 7.310618 2 9 0 -1.084177 8.017422 3.886567 3 9 0 3.937969 9.708418 4.055858 4 8 0 3.114102 5.633794 4.849464 5 1 0 3.284150 5.418552 3.910723 6 7 0 5.213046 7.482203 0.928346 7 7 0 4.354779 6.046531 2.436340 8 7 0 4.959651 7.083872 3.063293 9 7 0 2.065423 7.505621 8.473206 10 7 0 -0.534333 9.408715 15.377020 11 6 0 4.530805 6.334508 1.159237 12 6 0 5.460302 7.926987 2.149625 13 6 0 4.959976 7.156858 4.514401 14 6 0 3.561061 6.918547 5.052951 15 6 0 2.448734 8.030806 4.953216 16 6 0 1.090563 7.559623 4.613997 17 6 0 0.150180 8.435681 4.211078 18 6 0 0.392171 9.854495 4.357269 19 6 0 1.681675 10.263476 4.334095 20 6 0 2.691142 9.395236 4.469472 21 6 0 3.116191 7.540184 6.305734 22 6 0 2.334971 6.873600 7.367694 23 6 0 1.062584 5.467385 8.877200 24 6 0 1.343710 6.721207 9.345025 25 6 0 0.941886 7.282065 10.649765 26 6 0 0.408160 6.470607 11.658882 27 6 0 0.024720 7.012440 12.875015 28 6 0 0.177408 8.385440 13.100774 29 6 0 0.716145 9.205943 12.103704 30 6 0 1.093984 8.652877 10.890264 31 6 0 -0.216141 8.951368 14.359659 32 1 0 4.154113 5.693273 0.375764 33 1 0 5.983920 8.833305 2.413909 34 1 0 0.855414 6.507556 4.707200 35 1 0 -0.445397 10.491013 4.637727 36 1 0 3.761015 8.313047 6.711182 37 1 0 0.503645 4.675716 9.354118 38 1 0 0.298281 5.402919 11.505198 39 1 0 -0.386243 6.376959 13.651012 40 1 0 0.835041 10.268805 12.280771 41 1 0 1.511579 9.282069 10.113541 42 1 0 5.357472 8.124370 4.806941 43 1 0 5.603530 6.368731 4.913144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224051 0.000000 3 F 5.952980 5.301894 0.000000 4 O 2.854458 4.922845 4.232154 0.000000 5 H 3.745771 5.083010 4.341831 0.977998 0.000000 6 N 7.611363 6.978005 4.045144 4.816363 4.107782 7 N 5.597824 5.964043 4.025666 2.744594 1.927281 8 N 5.648847 6.170669 2.986179 2.949438 2.509727 9 N 2.566253 5.587412 5.279366 4.211291 5.163080 10 N 9.354340 11.587430 12.176207 11.763951 12.727064 11 C 6.849800 6.465180 4.486105 4.014452 3.156549 12 C 6.914620 6.771658 3.020715 4.248826 3.758903 13 C 4.686638 6.137307 2.786614 2.416452 2.488881 14 C 3.359293 4.913880 2.986576 1.375416 1.905609 15 C 3.722009 3.690445 2.416082 2.489809 2.934038 16 C 3.610177 2.338424 3.610617 2.803387 3.144933 17 C 4.718621 1.343088 3.998912 4.128311 4.360625 18 C 5.634618 2.403332 3.561582 5.046334 5.314183 19 C 5.835985 3.590958 2.340164 4.873542 5.120591 20 C 5.123124 4.060934 1.350458 3.804174 4.059295 21 C 2.868389 4.870648 3.230866 2.398968 3.203998 22 C 1.742294 5.011701 4.644788 2.913013 3.868947 23 C 1.714274 6.001474 7.035591 4.523171 5.440922 24 C 2.542552 6.113066 6.605218 4.952457 5.915561 25 C 3.989084 7.098347 7.638279 6.409275 7.373843 26 C 4.705119 8.064030 8.986041 7.374995 8.331392 27 C 6.080358 9.112181 10.017951 8.709444 9.670723 28 C 6.766174 9.307451 9.884463 9.180406 10.144521 29 C 6.299508 8.495592 8.683344 8.434124 9.384238 30 C 4.982972 7.362062 7.477401 7.048901 7.998230 31 C 8.197001 10.550422 11.135442 10.608517 11.572082 32 H 7.362774 6.720646 5.450798 4.593381 3.650787 33 H 7.418104 7.265837 2.765454 4.940107 4.603233 34 H 3.020851 2.591360 4.491315 2.425979 2.778320 35 H 6.274917 2.662881 4.490537 6.025567 6.337817 36 H 3.733391 5.616203 3.004850 3.326092 4.055622 37 H 2.445906 6.601688 8.074294 5.293799 6.157398 38 H 4.432404 8.172536 9.342232 7.230556 8.160373 39 H 6.777058 9.925856 11.039221 9.501155 10.452920 40 H 7.123181 8.900269 8.808597 9.049960 9.979017 41 H 4.920204 6.863853 6.539470 6.602158 7.519555 42 H 5.271094 6.507947 2.255731 3.352236 3.524674 43 H 4.699076 6.964012 3.829170 2.596427 2.699483 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175145 6.619202 6.149925 0.000000 10 N 15.668695 14.236182 13.682712 7.618605 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402978 12 C 1.323061 2.200114 1.340256 7.189606 14.597779 13 C 3.609666 2.432576 1.452942 4.916524 12.379611 14 C 4.478742 2.870026 2.437647 3.778854 11.382425 15 C 4.913447 3.728943 3.282254 3.579536 10.929457 16 C 5.530360 4.205561 4.195338 3.980799 11.040928 17 C 6.108852 5.151348 5.125994 4.764336 11.229141 18 C 6.373863 5.821754 5.496599 5.025725 11.067612 19 C 5.639609 5.341309 4.740247 4.988513 11.295464 20 C 4.749661 4.256188 3.530705 4.471247 11.374465 21 C 5.772042 4.328661 3.757657 2.408992 9.955198 22 C 7.079472 5.392765 5.045892 1.301639 8.877444 23 C 9.190763 7.256627 7.183431 2.307229 7.767360 24 C 9.294696 7.566482 7.257184 1.377042 6.865472 25 C 10.620210 8.979684 8.586982 2.459618 5.389694 26 C 11.800621 10.040464 9.745579 3.737152 4.831700 27 C 13.033124 11.342324 10.983102 4.876846 3.509231 28 C 13.203845 11.689785 11.194416 5.074749 2.595180 29 C 12.168897 10.801827 10.209778 4.229913 3.509901 30 C 10.843292 9.428396 8.869421 2.846412 4.832565 31 C 14.561411 13.095683 12.565200 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556622 16.150037 33 H 2.150959 3.228113 2.128696 7.337059 14.521052 34 H 5.849670 4.197011 4.458624 4.079590 11.144199 35 H 7.404758 6.902262 6.580426 5.470619 10.794058 36 H 6.019958 4.874825 4.031711 2.575208 9.733820 37 H 10.052287 8.035298 8.076489 3.350152 7.730073 38 H 11.846862 9.955581 9.788755 4.091103 5.632997 39 H 13.944169 12.180120 11.881839 5.839026 3.491787 40 H 12.482373 11.275148 10.588584 4.862775 3.493093 41 H 10.065197 8.802948 8.150292 2.480566 5.648540 42 H 3.934049 3.307954 2.069108 4.966078 12.169202 43 H 4.155829 2.792444 2.085175 5.146334 12.506301 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612945 1.517824 0.000000 15 C 4.648303 4.115876 2.694936 1.576179 0.000000 16 C 5.027081 5.030179 3.891593 2.589792 1.477062 17 C 5.737469 5.718895 4.986134 3.826821 2.449091 18 C 6.304444 5.854479 5.307238 4.375572 2.812551 19 C 5.799487 4.950667 4.520049 3.903511 2.440595 20 C 4.869299 3.899448 3.187470 2.689088 1.467800 21 C 5.471857 4.787245 2.599107 1.467586 1.586037 22 C 6.607363 6.172970 3.887437 2.619800 2.679883 23 C 8.505729 8.405346 6.089171 4.793031 4.887760 24 C 8.792852 8.376994 6.049968 4.835028 4.714247 25 C 10.190600 9.648025 7.335081 6.190037 5.939855 26 C 11.280837 10.866055 8.499034 7.333469 7.180817 27 C 12.570754 12.058853 9.709659 8.584825 8.346725 28 C 12.874731 12.167449 9.904957 8.852590 8.465660 29 C 11.940609 11.100741 8.933441 7.939701 7.450658 30 C 10.577309 9.797471 7.604972 6.570282 6.121345 31 C 14.269989 13.503936 11.266834 10.247655 9.819887 32 H 1.080236 3.137226 4.463162 4.871250 5.415297 33 H 3.151148 1.079554 2.875935 4.062153 4.426016 34 H 5.111408 5.455361 4.160071 2.758439 2.217991 35 H 7.357922 6.902330 6.352154 5.383924 3.811581 36 H 5.944013 4.883075 2.756833 2.175855 2.211829 37 H 9.280393 9.329734 7.031203 5.733945 5.865829 38 H 11.216997 10.979259 8.583644 7.387446 7.379614 39 H 13.424739 12.994867 10.614516 9.476349 9.296449 40 H 12.362277 11.380566 9.328226 8.420024 7.829796 41 H 9.898657 8.991808 6.910740 5.949470 5.391927 42 H 4.146412 2.666621 1.086123 2.177527 2.913916 43 H 3.904322 3.175802 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639227 3.739882 4.070974 3.655340 2.644568 22 C 3.098714 4.144591 4.660779 4.595735 3.858133 23 C 4.749016 5.604994 6.334506 6.635177 6.124400 24 C 4.811409 5.542684 5.966627 6.145837 5.721628 25 C 6.043975 6.588954 6.820197 7.023089 6.761760 26 C 7.161148 7.707000 8.047640 8.346269 8.090307 27 C 8.347446 8.780954 8.986896 9.287737 9.134586 28 C 8.575618 8.889880 8.868660 9.090902 9.046431 29 C 7.677648 7.950293 7.780285 7.900472 7.887835 30 C 6.370773 6.749034 6.679554 6.776634 6.657971 31 C 9.930879 10.168275 10.061485 10.287627 10.318193 32 H 5.552586 6.185622 6.878979 6.532081 5.709926 33 H 5.514309 6.117226 6.007257 4.923598 3.922180 34 H 1.082048 2.112145 3.396917 3.863787 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478096 4.393597 4.389314 3.711923 2.709433 37 H 5.579439 6.380684 7.197269 7.603384 7.135739 38 H 7.264140 7.900871 8.421296 8.772885 8.435983 39 H 9.232946 9.676695 9.953534 10.304671 10.143025 40 H 8.135378 8.303572 7.946676 7.991651 8.076176 41 H 5.778326 6.116277 5.891978 5.864647 5.767121 42 H 4.308443 5.250510 5.277286 4.279116 2.972928 43 H 4.677027 5.874028 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093736 4.721154 3.028610 2.508383 1.400587 27 C 7.279503 5.973870 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794514 29 C 6.492414 5.521795 4.950472 3.765377 2.422025 30 C 5.132770 4.136953 3.768392 2.486258 1.400036 31 C 8.829586 7.727410 6.620470 5.705550 4.229765 32 H 6.297055 7.320487 9.048922 9.455298 10.881073 33 H 5.004231 6.457186 8.793356 8.604237 9.780479 34 H 2.955121 3.066155 4.302764 4.668351 5.993448 35 H 4.916762 5.316845 6.744181 6.290548 6.954602 36 H 1.085129 2.129933 4.480062 3.913368 4.952055 37 H 4.931858 3.482862 1.080094 2.211295 2.943436 38 H 6.288318 4.840449 2.737642 2.738092 2.162679 39 H 8.220295 6.865256 5.071065 4.653253 3.404501 40 H 6.953423 6.157559 5.889796 4.632796 3.404734 41 H 4.484232 3.744112 4.035089 2.678957 2.147580 42 H 2.758803 4.154202 6.486343 6.218791 7.371938 43 H 3.081958 4.118638 6.094781 6.157262 7.448081 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914074 13.229639 13.601023 12.716252 11.343648 33 H 11.051740 12.176303 12.170672 11.035418 9.787371 34 H 6.966153 8.225458 8.627759 7.874577 6.549015 35 H 8.135652 8.954015 8.743254 7.664294 6.696466 36 H 6.254275 7.324228 7.326279 6.256820 4.969232 37 H 2.922788 4.252807 5.282606 5.303616 4.304191 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392273 2.144589 1.083313 42 H 8.612764 9.734909 9.782070 8.715186 7.447380 43 H 8.515117 9.743145 10.027323 9.145516 7.828109 31 32 33 34 35 31 C 0.000000 32 H 15.008784 0.000000 33 H 13.459407 4.166778 0.000000 34 H 10.014510 5.505071 6.080285 0.000000 35 H 9.845761 7.895450 7.002106 4.191046 0.000000 36 H 8.644329 6.866969 4.866059 3.964626 5.170750 37 H 6.622291 9.745366 9.771666 5.007317 7.547364 38 H 4.583019 11.782021 11.258133 6.909659 8.579272 39 H 2.675574 14.046866 13.148578 9.030534 9.907988 40 H 2.676266 13.178805 11.221701 8.456145 7.752742 41 H 4.596074 10.709189 8.915579 6.112037 5.939346 42 H 11.090694 5.195540 2.573253 4.784617 6.269204 43 H 11.391893 4.810911 3.530581 4.754607 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591051 2.279944 0.000000 39 H 8.313207 4.706318 2.453945 0.000000 40 H 6.588371 6.321216 4.956457 4.302970 0.000000 41 H 4.192256 4.776101 4.296115 4.955309 2.475528 42 H 2.492069 7.491974 8.824304 10.689307 8.994949 43 H 3.226169 6.971181 8.516667 10.593761 9.603696 41 42 43 41 H 0.000000 42 H 6.655160 0.000000 43 H 7.230195 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257173 0.0643487 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7248035417 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6906598903 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000005 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2166 397. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1271 224. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 2 cycles NFock= 2 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 0.000001343 -0.000000265 -0.000000114 2 9 -0.000000248 -0.000001728 0.000000011 3 9 -0.000001207 0.000001153 0.000000088 4 8 0.000001158 0.000000660 -0.000000068 5 1 0.000001281 0.000000788 -0.000000093 6 7 0.000000100 0.000002034 0.000000034 7 7 0.000000888 0.000001468 -0.000000049 8 7 0.000000333 0.000001777 0.000000008 9 7 0.000000036 -0.000000151 -0.000000010 10 7 -0.000001166 -0.000001952 -0.000000042 11 6 0.000000762 0.000001660 -0.000000025 12 6 -0.000000058 0.000002064 0.000000038 13 6 0.000000279 0.000001714 0.000000026 14 6 0.000000363 0.000000854 -0.000000050 15 6 -0.000000223 0.000000256 0.000000018 16 6 0.000000055 -0.000000513 -0.000000038 17 6 -0.000000414 -0.000001086 0.000000024 18 6 -0.000001297 -0.000000884 0.000000129 19 6 -0.000001500 -0.000000128 0.000000137 20 6 -0.000000991 0.000000381 0.000000032 21 6 0.000000009 0.000000580 0.000000009 22 6 0.000000452 0.000000077 -0.000000009 23 6 0.000001236 -0.000000724 -0.000000089 24 6 0.000000446 -0.000000563 -0.000000041 25 6 0.000000154 -0.000000870 -0.000000010 26 6 0.000000644 -0.000001216 -0.000000097 27 6 0.000000262 -0.000001591 -0.000000083 28 6 -0.000000518 -0.000001460 -0.000000085 29 6 -0.000000965 -0.000001016 -0.000000027 30 6 -0.000000662 -0.000000834 0.000000018 31 6 -0.000000912 -0.000001598 0.000000307 32 1 0.000001143 0.000001453 -0.000000065 33 1 -0.000000654 0.000002398 0.000000097 34 1 0.000000647 -0.000000642 -0.000000066 35 1 -0.000001646 -0.000001398 0.000000126 36 1 -0.000000410 0.000000926 0.000000058 37 1 0.000001637 -0.000001067 -0.000000148 38 1 0.000001220 -0.000001280 -0.000000112 39 1 0.000000611 -0.000001773 -0.000000060 40 1 -0.000001624 -0.000000988 0.000000114 41 1 -0.000001012 -0.000000518 0.000000073 42 1 -0.000000290 0.000001938 0.000000056 43 1 0.000000738 0.000002064 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002398 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000058 Search for a local minimum. Step number 147 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= 5.41D-11 DEPred=-4.37D-12 R=-1.24D+01 Trust test=-1.24D+01 RLast= 1.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-9.12217959D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52799 0.47201 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 -0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 0.00000 -0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 -0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 -0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 -0.00000 -0.00000 -0.00000 2.97854 R22 2.77334 0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 -0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99718 R26 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 -0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 -0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 -0.00000 0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 -0.00000 0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 -0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 0.00000 -0.00000 0.00000 2.00475 A23 2.00804 -0.00000 0.00000 -0.00000 -0.00000 2.00804 A24 2.11435 0.00000 -0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 -0.00000 0.00000 0.00000 2.11269 A26 2.02454 -0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 0.00000 -0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 0.00000 0.00000 -0.00000 0.00000 2.09335 A31 2.09809 -0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 0.00000 -0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 -0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 -0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 -0.00000 0.00000 0.00000 0.00000 2.11885 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 -0.00000 -0.00000 -0.00000 -0.00000 2.12946 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 0.00000 0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 -0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 0.00000 -0.00000 2.20792 A58 2.11825 0.00000 -0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 0.00000 0.00000 -0.00000 0.00000 2.07705 A61 2.10750 0.00000 -0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 -0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 0.00000 -0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00000 0.00000 3.13246 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84933 0.00000 -0.00000 -0.00000 -0.00001 -0.84934 D6 1.68033 0.00000 -0.00000 -0.00000 -0.00001 1.68032 D7 2.90251 -0.00000 -0.00000 -0.00000 -0.00000 2.90251 D8 -0.00796 -0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 0.00000 0.00000 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 -0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 -0.00000 -0.00000 -0.00000 0.01966 D20 -0.84167 0.00000 0.00000 0.00001 0.00001 -0.84166 D21 -2.99533 0.00000 0.00000 0.00001 0.00001 -2.99532 D22 1.21491 0.00000 0.00000 0.00001 0.00001 1.21492 D23 2.27160 0.00000 0.00000 0.00001 0.00001 2.27161 D24 0.11795 0.00000 0.00000 0.00001 0.00001 0.11796 D25 -1.95499 0.00000 0.00000 0.00001 0.00001 -1.95498 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13043 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17677 0.00000 0.00000 0.00000 0.00000 1.17678 D31 -1.31006 0.00000 0.00000 0.00000 0.00000 -1.31005 D32 -2.61581 0.00000 0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 0.00000 -0.00000 0.00000 0.00000 0.80093 D35 -0.50483 0.00000 -0.00000 0.00000 0.00000 -0.50482 D36 -0.89807 0.00000 0.00000 0.00000 0.00000 -0.89807 D37 2.89829 0.00000 -0.00000 0.00000 0.00000 2.89829 D38 1.59253 0.00000 0.00000 0.00000 0.00000 1.59253 D39 -0.03307 0.00000 0.00000 0.00000 0.00000 -0.03307 D40 -2.58384 0.00000 0.00000 -0.00000 0.00000 -2.58384 D41 2.44362 0.00000 0.00000 0.00000 0.00000 2.44362 D42 -0.10716 -0.00000 0.00000 -0.00000 0.00000 -0.10716 D43 0.08074 -0.00000 -0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 0.00000 -0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 -0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 0.00000 0.00000 0.00000 0.00000 0.19780 D47 -2.87880 -0.00000 -0.00000 -0.00000 -0.00000 -2.87880 D48 0.27920 -0.00000 -0.00000 -0.00000 -0.00000 0.27920 D49 -0.25760 -0.00000 -0.00000 -0.00000 -0.00000 -0.25760 D50 2.90040 0.00000 -0.00000 -0.00000 -0.00000 2.90040 D51 2.30481 -0.00000 -0.00000 -0.00000 -0.00001 2.30480 D52 -0.82038 -0.00000 -0.00000 -0.00000 -0.00000 -0.82038 D53 0.02712 0.00000 0.00000 0.00000 0.00000 0.02713 D54 3.06911 0.00000 0.00000 0.00000 0.00000 3.06912 D55 -2.54457 0.00000 0.00000 0.00000 0.00000 -2.54456 D56 0.49742 0.00000 0.00000 0.00000 0.00000 0.49742 D57 1.18260 0.00000 0.00000 0.00000 0.00001 1.18261 D58 -2.05859 0.00000 0.00000 0.00000 0.00001 -2.05859 D59 -0.23421 0.00000 0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 0.00000 0.00000 0.00000 0.00000 -2.57215 D61 2.28111 0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 -0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D64 -0.20668 0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 -0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 -0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46482 -0.00000 0.00000 0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 -0.00000 -0.00000 2.70798 D73 2.79024 0.00000 -0.00000 -0.00000 -0.00000 2.79024 D74 -0.24871 0.00000 -0.00000 -0.00000 -0.00000 -0.24872 D75 -0.05479 0.00000 0.00000 -0.00000 0.00000 -0.05479 D76 3.07014 0.00000 0.00000 0.00000 0.00000 3.07014 D77 1.28102 0.00000 0.00000 -0.00000 -0.00000 1.28102 D78 -1.87724 0.00000 0.00000 0.00000 0.00000 -1.87724 D79 -2.67223 0.00000 0.00000 -0.00000 -0.00000 -2.67223 D80 0.45270 0.00000 0.00000 0.00000 0.00000 0.45270 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D83 -3.12192 0.00000 0.00000 0.00000 0.00000 -3.12192 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95257 -0.00000 0.00000 -0.00001 -0.00001 -2.95258 D86 0.18959 0.00000 0.00000 -0.00001 -0.00001 0.18959 D87 0.19956 0.00000 0.00000 -0.00001 -0.00001 0.19956 D88 -2.94146 0.00000 0.00000 -0.00000 -0.00000 -2.94146 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12472 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00166 D109 0.00090 0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 -0.00000 -0.00000 -0.00000 0.00149 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=-9.636090D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721802 5.243767 7.310621 2 9 0 -1.084179 8.017419 3.886591 3 9 0 3.937966 9.708415 4.055852 4 8 0 3.114108 5.633791 4.849464 5 1 0 3.284148 5.418552 3.910721 6 7 0 5.213042 7.482208 0.928340 7 7 0 4.354767 6.046540 2.436333 8 7 0 4.959649 7.083874 3.063287 9 7 0 2.065434 7.505617 8.473208 10 7 0 -0.534359 9.408725 15.377005 11 6 0 4.530792 6.334519 1.159230 12 6 0 5.460305 7.926987 2.149620 13 6 0 4.959979 7.156857 4.514395 14 6 0 3.561066 6.918544 5.052949 15 6 0 2.448739 8.030802 4.953219 16 6 0 1.090565 7.559619 4.614006 17 6 0 0.150179 8.435678 4.211096 18 6 0 0.392171 9.854492 4.357290 19 6 0 1.681675 10.263472 4.334108 20 6 0 2.691143 9.395233 4.469475 21 6 0 3.116199 7.540180 6.305734 22 6 0 2.334983 6.873595 7.367696 23 6 0 1.062595 5.467381 8.877203 24 6 0 1.343719 6.721204 9.345027 25 6 0 0.941891 7.282064 10.649764 26 6 0 0.408155 6.470609 11.658878 27 6 0 0.024708 7.012445 12.875008 28 6 0 0.177398 8.385445 13.100767 29 6 0 0.716146 9.205945 12.103700 30 6 0 1.093991 8.652876 10.890263 31 6 0 -0.216160 8.951376 14.359647 32 1 0 4.154092 5.693289 0.375757 33 1 0 5.983932 8.833300 2.413905 34 1 0 0.855418 6.507552 4.707208 35 1 0 -0.445395 10.491009 4.637757 36 1 0 3.761024 8.313043 6.711182 37 1 0 0.503655 4.675712 9.354120 38 1 0 0.298273 5.402922 11.505194 39 1 0 -0.386264 6.376967 13.651002 40 1 0 0.835044 10.268806 12.280766 41 1 0 1.511594 9.282066 10.113542 42 1 0 5.357476 8.124369 4.806936 43 1 0 5.603534 6.368729 4.913134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224046 0.000000 3 F 5.952982 5.301893 0.000000 4 O 2.854458 4.922847 4.232154 0.000000 5 H 3.745771 5.083009 4.341828 0.977998 0.000000 6 N 7.611366 6.978016 4.045138 4.816366 4.107786 7 N 5.597824 5.964038 4.025654 2.744594 1.927281 8 N 5.648848 6.170672 2.986174 2.949439 2.509729 9 N 2.566253 5.587401 5.279369 4.211291 5.163080 10 N 9.354340 11.587391 12.176207 11.763952 12.727064 11 C 6.849801 6.465181 4.486094 4.014454 3.156552 12 C 6.914623 6.771671 3.020715 4.248829 3.758907 13 C 4.686639 6.137309 2.786615 2.416452 2.488882 14 C 3.359294 4.913881 2.986577 1.375416 1.905609 15 C 3.722008 3.690445 2.416082 2.489808 2.934035 16 C 3.610175 2.338424 3.610617 2.803387 3.144930 17 C 4.718617 1.343088 3.998911 4.128312 4.360623 18 C 5.634613 2.403332 3.561582 5.046334 5.314181 19 C 5.835981 3.590958 2.340164 4.873542 5.120589 20 C 5.123124 4.060934 1.350458 3.804173 4.059292 21 C 2.868389 4.870646 3.230870 2.398968 3.203998 22 C 1.742294 5.011696 4.644790 2.913013 3.868946 23 C 1.714274 6.001461 7.035593 4.523172 5.440922 24 C 2.542552 6.113050 6.605220 4.952457 5.915560 25 C 3.989084 7.098324 7.638280 6.409276 7.373842 26 C 4.705119 8.064002 8.986043 7.374996 8.331393 27 C 6.080358 9.112148 10.017952 8.709446 9.670723 28 C 6.766174 9.307419 9.884463 9.180406 10.144520 29 C 6.299508 8.495566 8.683344 8.434124 9.384236 30 C 4.982972 7.362041 7.477402 7.048901 7.998228 31 C 8.197001 10.550385 11.135442 10.608518 11.572081 32 H 7.362775 6.720642 5.450784 4.593383 3.650788 33 H 7.418108 7.265856 2.765463 4.940111 4.603237 34 H 3.020850 2.591360 4.491314 2.425979 2.778317 35 H 6.274910 2.662882 4.490537 6.025566 6.337814 36 H 3.733391 5.616200 3.004854 3.326092 4.055622 37 H 2.445906 6.601674 8.074295 5.293799 6.157398 38 H 4.432404 8.172508 9.342235 7.230558 8.160375 39 H 6.777058 9.925819 11.039222 9.501157 10.452921 40 H 7.123180 8.900243 8.808597 9.049959 9.979014 41 H 4.920204 6.863838 6.539470 6.602157 7.519552 42 H 5.271094 6.507948 2.255734 3.352236 3.524675 43 H 4.699077 6.964013 3.829172 2.596427 2.699485 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175146 6.619200 6.149926 0.000000 10 N 15.668695 14.236180 13.682715 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402975 12 C 1.323061 2.200114 1.340256 7.189608 14.597783 13 C 3.609666 2.432576 1.452942 4.916525 12.379618 14 C 4.478744 2.870023 2.437647 3.778854 11.382426 15 C 4.913449 3.728934 3.282253 3.579534 10.929449 16 C 5.530365 4.205553 4.195339 3.980794 11.040911 17 C 6.108860 5.151341 5.125996 4.764326 11.229111 18 C 6.373871 5.821747 5.496601 5.025713 11.067578 19 C 5.639613 5.341300 4.740247 4.988505 11.295440 20 C 4.749661 4.256178 3.530703 4.471245 11.374456 21 C 5.772043 4.328657 3.757657 2.408992 9.955199 22 C 7.079474 5.392763 5.045892 1.301639 8.877445 23 C 9.190765 7.256626 7.183432 2.307229 7.767360 24 C 9.294698 7.566481 7.257185 1.377042 6.865472 25 C 10.620211 8.979682 8.586983 2.459618 5.389694 26 C 11.800624 10.040464 9.745582 3.737153 4.831700 27 C 13.033126 11.342324 10.983105 4.876846 3.509231 28 C 13.203845 11.689783 11.194418 5.074749 2.595180 29 C 12.168895 10.801823 10.209777 4.229913 3.509902 30 C 10.843291 9.428392 8.869421 2.846412 4.832565 31 C 14.561411 13.095681 12.565202 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556620 16.150031 33 H 2.150959 3.228113 2.128696 7.337064 14.521060 34 H 5.849674 4.197004 4.458625 4.079587 11.144185 35 H 7.404767 6.902255 6.580427 5.470604 10.794012 36 H 6.019958 4.874823 4.031711 2.575209 9.733824 37 H 10.052289 8.035298 8.076491 3.350152 7.730073 38 H 11.846866 9.955583 9.788760 4.091104 5.632997 39 H 13.944171 12.180121 11.881843 5.839026 3.491787 40 H 12.482370 11.275142 10.588582 4.862774 3.493093 41 H 10.065194 8.802942 8.150289 2.480565 5.648541 42 H 3.934049 3.307953 2.069108 4.966079 12.169209 43 H 4.155828 2.792449 2.085175 5.146338 12.506314 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054936 3.612947 1.517824 0.000000 15 C 4.648298 4.115881 2.694935 1.576178 0.000000 16 C 5.027077 5.030187 3.891594 2.589792 1.477062 17 C 5.737467 5.718906 4.986135 3.826821 2.449091 18 C 6.304442 5.854491 5.307239 4.375572 2.812551 19 C 5.799482 4.950676 4.520049 3.903510 2.440594 20 C 4.869292 3.899453 3.187469 2.689088 1.467800 21 C 5.471855 4.787248 2.599107 1.467586 1.586037 22 C 6.607362 6.172973 3.887437 2.619801 2.679882 23 C 8.505729 8.405349 6.089173 4.793031 4.887758 24 C 8.792851 8.376997 6.049970 4.835029 4.714244 25 C 10.190598 9.648028 7.335084 6.190037 5.939851 26 C 11.280837 10.866060 8.499040 7.333471 7.180811 27 C 12.570753 12.058858 9.709665 8.584827 8.346719 28 C 12.874729 12.167453 9.904962 8.852591 8.465654 29 C 11.940604 11.100743 8.933444 7.939701 7.450652 30 C 10.577305 9.797472 7.604974 6.570281 6.121340 31 C 14.269986 13.503940 11.266841 10.247657 9.819880 32 H 1.080236 3.137226 4.463162 4.871248 5.415289 33 H 3.151148 1.079554 2.875935 4.062157 4.426026 34 H 5.111405 5.455368 4.160072 2.758439 2.217991 35 H 7.357921 6.902342 6.352154 5.383923 3.811580 36 H 5.944011 4.883077 2.756833 2.175855 2.211829 37 H 9.280393 9.329737 7.031205 5.733945 5.865826 38 H 11.216999 10.979265 8.583651 7.387448 7.379610 39 H 13.424739 12.994873 10.614524 9.476351 9.296443 40 H 12.362271 11.380566 9.328228 8.420023 7.829790 41 H 9.898651 8.991808 6.910739 5.949468 5.391923 42 H 4.146412 2.666620 1.086123 2.177527 2.913916 43 H 3.904324 3.175799 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781829 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338353 0.000000 21 C 2.639227 3.739880 4.070971 3.655338 2.644568 22 C 3.098712 4.144586 4.660773 4.595730 3.858133 23 C 4.749010 5.604983 6.334494 6.635169 6.124398 24 C 4.811402 5.542671 5.966612 6.145827 5.721624 25 C 6.043965 6.588936 6.820176 7.023075 6.761755 26 C 7.161135 7.706978 8.047615 8.346252 8.090301 27 C 8.347431 8.780928 8.986867 9.287717 9.134579 28 C 8.575603 8.889854 8.868630 9.090882 9.046423 29 C 7.677636 7.950272 7.780259 7.900454 7.887827 30 C 6.370763 6.749016 6.679533 6.776619 6.657965 31 C 9.930863 10.168246 10.061453 10.287605 10.318184 32 H 5.552580 6.185616 6.878973 6.532072 5.709916 33 H 5.514321 6.117243 6.007276 4.923615 3.922193 34 H 1.082048 2.112145 3.396917 3.863786 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478095 4.393594 4.389310 3.711920 2.709433 37 H 5.579433 6.380673 7.197256 7.603375 7.135736 38 H 7.264128 7.900849 8.421272 8.772869 8.435977 39 H 9.232930 9.676667 9.953503 10.304650 10.143017 40 H 8.135367 8.303551 7.946651 7.991632 8.076168 41 H 5.778320 6.116264 5.891961 5.864635 5.767116 42 H 4.308444 5.250512 5.277287 4.279117 2.972929 43 H 4.677027 5.874029 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093737 4.721155 3.028610 2.508383 1.400587 27 C 7.279504 5.973871 4.409861 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794514 29 C 6.492413 5.521795 4.950472 3.765377 2.422025 30 C 5.132769 4.136952 3.768392 2.486258 1.400036 31 C 8.829587 7.727411 6.620470 5.705550 4.229765 32 H 6.297052 7.320485 9.048921 9.455296 10.881069 33 H 5.004237 6.457191 8.793360 8.604242 9.780485 34 H 2.955122 3.066154 4.302760 4.668346 5.993440 35 H 4.916757 5.316837 6.744166 6.290529 6.954575 36 H 1.085129 2.129933 4.480063 3.913369 4.952056 37 H 4.931858 3.482863 1.080094 2.211295 2.943436 38 H 6.288320 4.840450 2.737641 2.738092 2.162679 39 H 8.220296 6.865257 5.071065 4.653253 3.404501 40 H 6.953422 6.157558 5.889797 4.632796 3.404734 41 H 4.484230 3.744111 4.035090 2.678957 2.147580 42 H 2.758803 4.154202 6.486344 6.218793 7.371940 43 H 3.081958 4.118640 6.094785 6.157267 7.448088 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453900 1.435251 2.454241 3.720514 32 H 11.914072 13.229636 13.601017 12.716244 11.343642 33 H 11.051747 12.176310 12.170678 11.035422 9.787375 34 H 6.966142 8.225446 8.627748 7.874568 6.549008 35 H 8.135620 8.953977 8.743215 7.664259 6.696437 36 H 6.254278 7.324232 7.326282 6.256821 4.969232 37 H 2.922787 4.252806 5.282605 5.303617 4.304192 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612770 9.734915 9.782075 8.715188 7.447381 43 H 8.515128 9.743157 10.027334 9.145523 7.828114 31 32 33 34 35 31 C 0.000000 32 H 15.008778 0.000000 33 H 13.459414 4.166778 0.000000 34 H 10.014497 5.505065 6.080296 0.000000 35 H 9.845718 7.895444 7.002125 4.191046 0.000000 36 H 8.644333 6.866966 4.866063 3.964626 5.170744 37 H 6.622291 9.745366 9.771671 5.007312 7.547347 38 H 4.583020 11.782022 11.258141 6.909648 8.579241 39 H 2.675574 14.046864 13.148586 9.030520 9.907948 40 H 2.676266 13.178797 11.221705 8.456136 7.752708 41 H 4.596075 10.709182 8.915582 6.112033 5.939324 42 H 11.090701 5.195540 2.573252 4.784618 6.269204 43 H 11.391905 4.810915 3.530575 4.754607 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552095 0.000000 38 H 6.591055 2.279942 0.000000 39 H 8.313212 4.706317 2.453945 0.000000 40 H 6.588371 6.321216 4.956457 4.302971 0.000000 41 H 4.192254 4.776102 4.296115 4.955309 2.475528 42 H 2.492069 7.491975 8.824311 10.689315 8.994950 43 H 3.226170 6.971186 8.516680 10.593776 9.603702 41 42 43 41 H 0.000000 42 H 6.655158 0.000000 43 H 7.230196 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257179 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7253570203 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6912133547 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000019 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1965. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 2421 2004. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1965. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3243 1217. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001356 -0.000000336 -0.000000100 2 9 -0.000000170 -0.000001729 -0.000000037 3 9 -0.000001135 0.000001157 0.000000129 4 8 0.000001181 0.000000679 -0.000000126 5 1 0.000001279 0.000000770 -0.000000053 6 7 0.000000192 0.000002036 0.000000021 7 7 0.000001047 0.000001419 -0.000000069 8 7 0.000000398 0.000001807 0.000000052 9 7 -0.000000004 -0.000000076 -0.000000025 10 7 -0.000001107 -0.000001902 0.000000179 11 6 0.000000777 0.000001572 -0.000000008 12 6 -0.000000343 0.000002186 -0.000000013 13 6 0.000000256 0.000001772 -0.000000030 14 6 0.000000320 0.000000733 0.000000067 15 6 -0.000000203 0.000000375 -0.000000007 16 6 0.000000012 -0.000000494 0.000000045 17 6 -0.000000507 -0.000001052 0.000000003 18 6 -0.000001253 -0.000000889 0.000000025 19 6 -0.000001559 -0.000000136 0.000000064 20 6 -0.000001067 0.000000340 0.000000226 21 6 0.000000178 0.000000602 -0.000000048 22 6 0.000000283 0.000000084 -0.000000014 23 6 0.000001199 -0.000000732 -0.000000164 24 6 0.000000497 -0.000000582 -0.000000052 25 6 0.000000101 -0.000000865 -0.000000050 26 6 0.000000575 -0.000001249 -0.000000048 27 6 0.000000301 -0.000001386 0.000000044 28 6 -0.000000528 -0.000001386 0.000000110 29 6 -0.000001059 -0.000001093 0.000000142 30 6 -0.000000687 -0.000000762 0.000000047 31 6 -0.000000815 -0.000001850 -0.000000285 32 1 0.000001201 0.000001416 -0.000000055 33 1 -0.000000692 0.000002398 0.000000118 34 1 0.000000654 -0.000000653 -0.000000063 35 1 -0.000001642 -0.000001415 0.000000071 36 1 -0.000000414 0.000000904 0.000000061 37 1 0.000001675 -0.000001057 -0.000000150 38 1 0.000001237 -0.000001277 -0.000000104 39 1 0.000000685 -0.000001772 -0.000000095 40 1 -0.000001608 -0.000001032 0.000000087 41 1 -0.000001037 -0.000000517 0.000000047 42 1 -0.000000285 0.000001921 0.000000062 43 1 0.000000710 0.000002072 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002398 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 0.000000334 RMS 0.000000086 Search for a local minimum. Step number 148 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= -2.46D-11 DEPred=-9.64D-12 R= 2.55D+00 Trust test= 2.55D+00 RLast= 3.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.78703908D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75031 0.24969 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 0.00000 -0.00000 0.00000 0.00000 2.06517 R21 2.97854 -0.00000 0.00000 0.00000 0.00001 2.97855 R22 2.77334 -0.00000 -0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 0.00000 -0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99718 0.00000 0.00000 -0.00000 -0.00000 2.99718 R26 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 -0.00000 0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 0.00000 -0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86616 A3 1.79420 -0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 0.00000 0.00000 2.00039 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92440 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 0.00000 -0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 -0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 -0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 -0.00000 -0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 0.00000 -0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 -0.00000 -0.00000 0.00000 0.00000 2.09336 A31 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09810 A32 2.08312 0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 -0.00000 0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 0.00000 -0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 -0.00000 -0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 -0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 0.00000 0.00000 2.02696 A46 2.12946 0.00000 0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 -0.00000 0.00000 0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 0.00000 0.00000 2.07819 A57 2.20792 0.00000 0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 -0.00000 -0.00000 0.00000 0.00000 2.07705 A61 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 -0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 0.00000 0.00000 2.09908 A66 2.09549 0.00000 0.00000 -0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09703 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 -0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 0.00000 0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D2 3.13246 -0.00000 -0.00000 -0.00001 -0.00001 3.13245 D3 -0.00769 0.00000 -0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 0.00000 -0.00000 -0.00000 3.12291 D5 -0.84934 0.00000 0.00000 0.00002 0.00002 -0.84932 D6 1.68032 -0.00000 0.00000 0.00002 0.00002 1.68034 D7 2.90251 0.00000 0.00000 0.00002 0.00002 2.90253 D8 -0.00796 0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 0.00000 0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11802 0.00000 -0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 0.00000 0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01966 -0.00000 0.00000 0.00001 0.00001 0.01967 D20 -0.84166 -0.00000 -0.00000 -0.00002 -0.00002 -0.84169 D21 -2.99532 -0.00000 -0.00000 -0.00002 -0.00002 -2.99534 D22 1.21492 -0.00000 -0.00000 -0.00002 -0.00002 1.21490 D23 2.27161 -0.00000 -0.00000 -0.00003 -0.00003 2.27159 D24 0.11796 -0.00000 -0.00000 -0.00003 -0.00003 0.11793 D25 -1.95498 -0.00000 -0.00000 -0.00003 -0.00003 -1.95501 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 0.00001 0.00001 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00001 -3.13483 D30 1.17678 -0.00000 -0.00000 -0.00001 -0.00001 1.17677 D31 -1.31005 -0.00000 -0.00000 -0.00001 -0.00001 -1.31007 D32 -2.61581 -0.00000 -0.00000 -0.00001 -0.00001 -2.61582 D33 -2.99542 -0.00000 -0.00000 -0.00001 -0.00001 -2.99543 D34 0.80093 -0.00000 -0.00000 -0.00001 -0.00001 0.80092 D35 -0.50482 0.00000 -0.00000 -0.00001 -0.00001 -0.50483 D36 -0.89807 -0.00000 -0.00000 -0.00001 -0.00001 -0.89807 D37 2.89829 -0.00000 -0.00000 -0.00001 -0.00001 2.89828 D38 1.59253 -0.00000 -0.00000 -0.00001 -0.00001 1.59252 D39 -0.03307 -0.00000 -0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 -0.00000 -0.00000 0.00000 0.00000 -2.58384 D41 2.44362 -0.00000 -0.00000 0.00000 0.00000 2.44362 D42 -0.10716 -0.00000 -0.00000 0.00000 0.00000 -0.10715 D43 0.08074 0.00000 0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 -0.00000 -0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 -0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 0.00000 0.00000 0.00001 0.00001 -2.87879 D48 0.27920 0.00000 0.00000 0.00001 0.00001 0.27920 D49 -0.25760 0.00000 0.00000 0.00001 0.00001 -0.25759 D50 2.90040 0.00000 0.00000 0.00000 0.00000 2.90040 D51 2.30480 0.00000 0.00000 0.00001 0.00001 2.30482 D52 -0.82038 0.00000 0.00000 0.00001 0.00001 -0.82037 D53 0.02713 0.00000 -0.00000 -0.00001 -0.00001 0.02712 D54 3.06912 -0.00000 -0.00000 -0.00001 -0.00001 3.06910 D55 -2.54456 -0.00000 -0.00000 -0.00001 -0.00001 -2.54457 D56 0.49742 -0.00000 -0.00000 -0.00001 -0.00001 0.49741 D57 1.18261 -0.00000 -0.00000 -0.00001 -0.00001 1.18260 D58 -2.05859 -0.00000 -0.00000 -0.00001 -0.00001 -2.05860 D59 -0.23421 0.00000 -0.00000 -0.00000 -0.00000 -0.23422 D60 -2.57215 0.00000 -0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 0.00000 0.00000 -0.00000 0.00000 2.28111 D62 -0.05683 0.00000 0.00000 0.00000 0.00000 -0.05683 D63 3.12939 -0.00000 -0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 -0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84724 0.00000 -0.00000 -0.00000 -0.00000 -2.84725 D68 0.46482 0.00000 -0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00000 0.00000 2.70798 D73 2.79024 -0.00000 0.00000 0.00000 0.00000 2.79025 D74 -0.24872 0.00000 0.00000 0.00000 0.00001 -0.24871 D75 -0.05479 -0.00000 -0.00000 0.00002 0.00002 -0.05476 D76 3.07014 -0.00000 -0.00000 0.00002 0.00001 3.07016 D77 1.28102 0.00000 0.00000 0.00003 0.00003 1.28105 D78 -1.87724 -0.00000 -0.00000 0.00002 0.00002 -1.87722 D79 -2.67223 0.00000 0.00000 0.00003 0.00003 -2.67220 D80 0.45270 -0.00000 -0.00000 0.00002 0.00002 0.45272 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13899 D83 -3.12192 -0.00000 -0.00000 0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00001 0.00001 0.00956 D85 -2.95258 0.00000 0.00000 0.00005 0.00005 -2.95253 D86 0.18959 0.00000 0.00000 0.00004 0.00004 0.18963 D87 0.19956 0.00000 0.00000 0.00004 0.00004 0.19960 D88 -2.94146 -0.00000 0.00000 0.00004 0.00004 -2.94142 D89 -3.13207 -0.00000 -0.00000 -0.00000 -0.00001 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 -0.00000 -0.00000 0.00000 -0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 -0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 0.00000 -0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12472 -0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 0.00000 0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.151141D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721804 5.243763 7.310622 2 9 0 -1.084173 8.017467 3.886588 3 9 0 3.937991 9.708417 4.055872 4 8 0 3.114087 5.633795 4.849454 5 1 0 3.284140 5.418552 3.910714 6 7 0 5.213032 7.482191 0.928338 7 7 0 4.354784 6.046512 2.436337 8 7 0 4.959647 7.083858 3.063288 9 7 0 2.065419 7.505619 8.473202 10 7 0 -0.534349 9.408713 15.377011 11 6 0 4.530802 6.334490 1.159233 12 6 0 5.460286 7.926979 2.149616 13 6 0 4.959974 7.156845 4.514395 14 6 0 3.561059 6.918541 5.052947 15 6 0 2.448743 8.030816 4.953224 16 6 0 1.090565 7.559647 4.614011 17 6 0 0.150189 8.435714 4.211096 18 6 0 0.392195 9.854525 4.357287 19 6 0 1.681703 10.263495 4.334111 20 6 0 2.691161 9.395244 4.469486 21 6 0 3.116200 7.540177 6.305735 22 6 0 2.334975 6.873595 7.367693 23 6 0 1.062594 5.467378 8.877202 24 6 0 1.343710 6.721203 9.345023 25 6 0 0.941880 7.282063 10.649760 26 6 0 0.408203 6.470596 11.658895 27 6 0 0.024759 7.012429 12.875028 28 6 0 0.177395 8.385438 13.100766 29 6 0 0.716083 9.205951 12.103678 30 6 0 1.093926 8.652884 10.890239 31 6 0 -0.216157 8.951366 14.359650 32 1 0 4.154115 5.693249 0.375762 33 1 0 5.983897 8.833302 2.413900 34 1 0 0.855407 6.507582 4.707214 35 1 0 -0.445368 10.491051 4.637747 36 1 0 3.761036 8.313029 6.711187 37 1 0 0.503657 4.675708 9.354121 38 1 0 0.298369 5.402901 11.505227 39 1 0 -0.386164 6.376942 13.651039 40 1 0 0.834939 10.268819 12.280729 41 1 0 1.511485 9.282082 10.113501 42 1 0 5.357476 8.124355 4.806935 43 1 0 5.603524 6.368714 4.913137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224073 0.000000 3 F 5.952984 5.301896 0.000000 4 O 2.854457 4.922843 4.232155 0.000000 5 H 3.745773 5.083020 4.341836 0.977998 0.000000 6 N 7.611358 6.978004 4.045155 4.816355 4.107772 7 N 5.597825 5.964070 4.025688 2.744594 1.927278 8 N 5.648843 6.170673 2.986188 2.949435 2.509721 9 N 2.566254 5.587391 5.279360 4.211292 5.163082 10 N 9.354340 11.587393 12.176200 11.763952 12.727066 11 C 6.849799 6.465201 4.486127 4.014447 3.156542 12 C 6.914613 6.771646 3.020714 4.248819 3.758893 13 C 4.686631 6.137306 2.786614 2.416453 2.488878 14 C 3.359291 4.913879 2.986578 1.375415 1.905610 15 C 3.722019 3.690445 2.416081 2.489811 2.934048 16 C 3.610193 2.338424 3.610619 2.803387 3.144946 17 C 4.718642 1.343088 3.998914 4.128310 4.360636 18 C 5.634641 2.403332 3.561582 5.046335 5.314192 19 C 5.836003 3.590959 2.340163 4.873543 5.120600 20 C 5.123134 4.060934 1.350459 3.804175 4.059302 21 C 2.868389 4.870648 3.230866 2.398969 3.204000 22 C 1.742294 5.011697 4.644786 2.913014 3.868949 23 C 1.714274 6.001482 7.035592 4.523171 5.440924 24 C 2.542553 6.113053 6.605215 4.952457 5.915562 25 C 3.989084 7.098324 7.638274 6.409276 7.373845 26 C 4.705120 8.064041 8.986037 7.374994 8.331394 27 C 6.080358 9.112183 10.017946 8.709444 9.670725 28 C 6.766173 9.307418 9.884456 9.180406 10.144522 29 C 6.299507 8.495527 8.683337 8.434126 9.384240 30 C 4.982971 7.361996 7.477394 7.048903 7.998231 31 C 8.197000 10.550386 11.135435 10.608517 11.572083 32 H 7.362775 6.720680 5.450825 4.593377 3.650781 33 H 7.418094 7.265811 2.765435 4.940099 4.603222 34 H 3.020863 2.591360 4.491316 2.425979 2.778334 35 H 6.274944 2.662880 4.490537 6.025568 6.337827 36 H 3.733387 5.616205 3.004850 3.326092 4.055622 37 H 2.445907 6.601702 8.074296 5.293799 6.157401 38 H 4.432404 8.172578 9.342227 7.230553 8.160374 39 H 6.777059 9.925877 11.039216 9.501155 10.452922 40 H 7.123180 8.900178 8.808590 9.049962 9.979019 41 H 4.920202 6.863755 6.539462 6.602161 7.519557 42 H 5.271088 6.507942 2.255724 3.352236 3.524670 43 H 4.699063 6.964012 3.829167 2.596431 2.699481 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175144 6.619208 6.149927 0.000000 10 N 15.668695 14.236188 13.682717 7.618605 0.000000 11 C 1.354979 1.320950 2.090667 7.806651 15.402981 12 C 1.323061 2.200114 1.340256 7.189603 14.597779 13 C 3.609666 2.432575 1.452942 4.916527 12.379617 14 C 4.478740 2.870032 2.437648 3.778854 11.382425 15 C 4.913450 3.728964 3.282260 3.579526 10.929445 16 C 5.530362 4.205587 4.195344 3.980781 11.040904 17 C 6.108852 5.151376 5.125999 4.764318 11.229113 18 C 6.373863 5.821781 5.496604 5.025713 11.067590 19 C 5.639612 5.341335 4.740254 4.988505 11.295449 20 C 4.749667 4.256213 3.530713 4.471238 11.374453 21 C 5.772041 4.328668 3.757657 2.408993 9.955199 22 C 7.079470 5.392770 5.045892 1.301639 8.877444 23 C 9.190758 7.256628 7.183428 2.307229 7.767359 24 C 9.294694 7.566486 7.257184 1.377042 6.865471 25 C 10.620208 8.979689 8.586984 2.459618 5.389694 26 C 11.800617 10.040465 9.745574 3.737149 4.831700 27 C 13.033120 11.342326 10.983099 4.876843 3.509231 28 C 13.203844 11.689791 11.194420 5.074749 2.595180 29 C 12.168899 10.801836 10.209788 4.229916 3.509901 30 C 10.843294 9.428405 8.869431 2.846416 4.832565 31 C 14.561411 13.095689 12.565204 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556627 16.150041 33 H 2.150959 3.228113 2.128695 7.337053 14.521050 34 H 5.849671 4.197035 4.458630 4.079568 11.144172 35 H 7.404757 6.902288 6.580431 5.470609 10.794034 36 H 6.019960 4.874831 4.031712 2.575213 9.733826 37 H 10.052282 8.035298 8.076486 3.350152 7.730071 38 H 11.846853 9.955577 9.788742 4.091097 5.632997 39 H 13.944163 12.180120 11.881832 5.839022 3.491787 40 H 12.482378 11.275160 10.588599 4.862779 3.493092 41 H 10.065201 8.802960 8.150308 2.480574 5.648540 42 H 3.934050 3.307954 2.069108 4.966083 12.169210 43 H 4.155831 2.792437 2.085174 5.146338 12.506308 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536848 0.000000 14 C 4.054940 3.612941 1.517825 0.000000 15 C 4.648319 4.115870 2.694936 1.576181 0.000000 16 C 5.027100 5.030172 3.891593 2.589791 1.477062 17 C 5.737490 5.718884 4.986134 3.826821 2.449091 18 C 6.304465 5.854468 5.307238 4.375574 2.812552 19 C 5.799509 4.950658 4.520049 3.903514 2.440596 20 C 4.869320 3.899443 3.187470 2.689090 1.467799 21 C 5.471862 4.787241 2.599105 1.467585 1.586037 22 C 6.607365 6.172966 3.887437 2.619800 2.679881 23 C 8.505728 8.405340 6.089167 4.793029 4.887763 24 C 8.792853 8.376990 6.049968 4.835027 4.714242 25 C 10.190602 9.648023 7.335084 6.190036 5.939847 26 C 11.280836 10.866047 8.499026 7.333464 7.180816 27 C 12.570755 12.058847 9.709654 8.584822 8.346722 28 C 12.874734 12.167449 9.904962 8.852590 8.465649 29 C 11.940613 11.100746 8.933457 7.939705 7.450640 30 C 10.577313 9.797475 7.604988 6.570286 6.121327 31 C 14.269992 13.503936 11.266840 10.247656 9.819875 32 H 1.080236 3.137226 4.463161 4.871255 5.415318 33 H 3.151148 1.079553 2.875936 4.062145 4.425999 34 H 5.111425 5.455355 4.160071 2.758437 2.217991 35 H 7.357943 6.902318 6.352154 5.383927 3.811582 36 H 5.944018 4.883074 2.756830 2.175855 2.211830 37 H 9.280391 9.329728 7.031199 5.733943 5.865833 38 H 11.216994 10.979244 8.583625 7.387437 7.379620 39 H 13.424738 12.994858 10.614505 9.476343 9.296450 40 H 12.362283 11.380575 9.328250 8.420031 7.829773 41 H 9.898662 8.991818 6.910767 5.949477 5.391899 42 H 4.146413 2.666622 1.086123 2.177527 2.913912 43 H 3.904318 3.175807 1.092841 2.119793 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412487 1.446708 0.000000 19 C 2.781830 2.387771 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639225 3.739883 4.070979 3.655345 2.644569 22 C 3.098708 4.144588 4.660782 4.595738 3.858133 23 C 4.749018 5.605002 6.334519 6.635187 6.124404 24 C 4.811397 5.542675 5.966623 6.145836 5.721624 25 C 6.043958 6.588936 6.820185 7.023083 6.761753 26 C 7.161149 7.707008 8.047653 8.346277 8.090307 27 C 8.347442 8.780956 8.986903 9.287741 9.134584 28 C 8.575595 8.889854 8.868640 9.090890 9.046420 29 C 7.677608 7.950242 7.780239 7.900442 7.887816 30 C 6.370731 6.748982 6.679508 6.776604 6.657952 31 C 9.930856 10.168248 10.061464 10.287613 10.318181 32 H 5.552614 6.185654 6.879012 6.532112 5.709955 33 H 5.514289 6.117200 6.007228 4.923570 3.922159 34 H 1.082048 2.112145 3.396917 3.863787 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478095 4.393600 4.389322 3.711931 2.709436 37 H 5.579446 6.380697 7.197286 7.603398 7.135745 38 H 7.264158 7.900903 8.421331 8.772907 8.435989 39 H 9.232952 9.676712 9.953555 10.304684 10.143027 40 H 8.135326 8.303501 7.946609 7.991606 8.076150 41 H 5.778265 6.116196 5.891901 5.864597 5.767091 42 H 4.308439 5.250506 5.277281 4.279112 2.972923 43 H 4.677028 5.874028 6.294267 5.557452 4.223573 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.889246 2.423843 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093732 4.721152 3.028612 2.508383 1.400587 27 C 7.279500 5.973868 4.409863 3.779600 2.421906 28 C 7.451409 6.309433 5.209333 4.270314 2.794514 29 C 6.492419 5.521797 4.950469 3.765377 2.422025 30 C 5.132776 4.136955 3.768389 2.486257 1.400036 31 C 8.829587 7.727410 6.620469 5.705550 4.229765 32 H 6.297062 7.320491 9.048923 9.455300 10.881076 33 H 5.004222 6.457179 8.793347 8.604230 9.780474 34 H 2.955116 3.066144 4.302761 4.668335 5.993426 35 H 4.916768 5.316851 6.744199 6.290548 6.954593 36 H 1.085129 2.129934 4.480060 3.913370 4.952058 37 H 4.931858 3.482862 1.080094 2.211294 2.943434 38 H 6.288310 4.840443 2.737648 2.738091 2.162679 39 H 8.220290 6.865253 5.071068 4.653253 3.404501 40 H 6.953430 6.157562 5.889793 4.632796 3.404734 41 H 4.484242 3.744116 4.035085 2.678956 2.147580 42 H 2.758801 4.154202 6.486340 6.218794 7.371943 43 H 3.081953 4.118636 6.094773 6.157262 7.448085 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914077 13.229643 13.601026 12.716255 11.343651 33 H 11.051728 12.176292 12.170668 11.035421 9.787374 34 H 6.966149 8.225450 8.627733 7.874534 6.548971 35 H 8.135673 8.954028 8.743234 7.664240 6.696412 36 H 6.254268 7.324223 7.326285 6.256836 4.969251 37 H 2.922793 4.252810 5.282603 5.303611 4.304185 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612757 9.734904 9.782078 8.715207 7.447401 43 H 8.515104 9.743135 10.027329 9.145538 7.828132 31 32 33 34 35 31 C 0.000000 32 H 15.008788 0.000000 33 H 13.459404 4.166778 0.000000 34 H 10.014483 5.505096 6.080269 0.000000 35 H 9.845739 7.895483 7.002076 4.191046 0.000000 36 H 8.644335 6.866976 4.866053 3.964622 5.170761 37 H 6.622288 9.745367 9.771658 5.007319 7.547387 38 H 4.583019 11.782023 11.258113 6.909674 8.579318 39 H 2.675573 14.046870 13.148562 9.030536 9.908019 40 H 2.676266 13.178809 11.221711 8.456090 7.752661 41 H 4.596075 10.709191 8.915590 6.111975 5.939256 42 H 11.090703 5.195541 2.573253 4.784614 6.269200 43 H 11.391900 4.810905 3.530590 4.754608 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552091 0.000000 38 H 6.591034 2.279958 0.000000 39 H 8.313197 4.706324 2.453946 0.000000 40 H 6.588396 6.321208 4.956457 4.302970 0.000000 41 H 4.192289 4.776092 4.296114 4.955309 2.475528 42 H 2.492066 7.491971 8.824284 10.689295 8.994980 43 H 3.226160 6.971173 8.516638 10.593742 9.603731 41 42 43 41 H 0.000000 42 H 6.655195 0.000000 43 H 7.230234 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257172 0.0643489 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7246183922 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6904747493 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000053 0.000042 -0.000027 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 3183. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 2421 2004. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1197. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3228 3102. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001411 -0.000000049 -0.000000066 2 9 -0.000000342 -0.000001789 -0.000000042 3 9 -0.000001252 0.000001164 0.000000174 4 8 0.000000961 0.000000508 0.000000059 5 1 0.000001328 0.000000752 -0.000000190 6 7 -0.000000084 0.000001998 0.000000054 7 7 0.000000831 0.000001450 0.000000056 8 7 0.000000077 0.000001766 -0.000000208 9 7 0.000000141 -0.000000235 -0.000000012 10 7 -0.000001130 -0.000002013 -0.000000056 11 6 0.000000971 0.000001663 -0.000000120 12 6 0.000000193 0.000002079 0.000000310 13 6 0.000000306 0.000001531 0.000000150 14 6 0.000000847 0.000001557 -0.000000147 15 6 -0.000000475 -0.000000248 0.000000179 16 6 0.000000159 -0.000000621 -0.000000088 17 6 -0.000000276 -0.000000768 0.000000035 18 6 -0.000001344 -0.000001082 0.000000146 19 6 -0.000001441 -0.000000288 0.000000235 20 6 -0.000000898 0.000000692 -0.000000290 21 6 -0.000000423 0.000000443 0.000000164 22 6 0.000000672 0.000000114 -0.000000163 23 6 0.000001067 -0.000000731 0.000000058 24 6 0.000000455 -0.000000651 -0.000000078 25 6 0.000000193 -0.000000916 0.000000021 26 6 0.000000584 -0.000001195 0.000000003 27 6 0.000000310 -0.000001553 -0.000000206 28 6 -0.000000546 -0.000001420 0.000000051 29 6 -0.000000966 -0.000001153 0.000000053 30 6 -0.000000650 -0.000000725 0.000000023 31 6 -0.000000885 -0.000001549 0.000000143 32 1 0.000001117 0.000001462 -0.000000089 33 1 -0.000000692 0.000002443 0.000000015 34 1 0.000000618 -0.000000650 -0.000000039 35 1 -0.000001644 -0.000001344 0.000000092 36 1 -0.000000414 0.000001021 -0.000000020 37 1 0.000001611 -0.000001108 -0.000000138 38 1 0.000001158 -0.000001313 -0.000000161 39 1 0.000000568 -0.000001794 -0.000000079 40 1 -0.000001587 -0.000000967 0.000000101 41 1 -0.000000992 -0.000000506 0.000000087 42 1 -0.000000261 0.000001947 0.000000048 43 1 0.000000724 0.000002080 -0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002443 RMS 0.000000908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000075 Search for a local minimum. Step number 149 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= 3.14D-11 DEPred=-4.15D-11 R=-7.56D-01 Trust test=-7.56D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-9.83541464D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36953 0.63047 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 -0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 -0.00000 0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 0.00000 -0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 0.00000 -0.00000 0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 -0.00000 0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 -0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 -0.00000 0.00000 -0.00000 2.97855 R22 2.77333 0.00000 0.00000 -0.00000 0.00000 2.77333 R23 2.79124 -0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 0.00000 0.00000 -0.00000 0.00000 2.77374 R25 2.99718 -0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 -0.00000 0.00000 0.00000 2.54527 R27 2.04477 0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 -0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 0.00000 0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 -0.00000 0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 0.00000 -0.00000 0.00000 2.04108 R36 2.78910 -0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 -0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 0.00000 0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 -0.00000 0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 0.00000 0.00000 -0.00000 0.00000 2.04856 R47 2.04716 0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86616 -0.00000 -0.00000 0.00000 -0.00000 1.86616 A3 1.79420 0.00000 0.00000 -0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 -0.00000 0.00000 1.91029 A6 2.09533 0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 0.00000 -0.00000 2.27729 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 -0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 -0.00000 0.00000 2.14411 A15 1.92440 -0.00000 -0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 0.00000 0.00000 1.89002 A17 1.90531 0.00000 0.00000 -0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 0.00000 1.90564 A21 1.97542 -0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 0.00000 -0.00000 0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 -0.00000 0.00000 0.00000 1.95272 A29 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 0.00000 -0.00000 -0.00000 -0.00000 2.09335 A31 2.09810 -0.00000 -0.00000 -0.00000 -0.00000 2.09810 A32 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 0.00000 -0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 0.00000 0.00000 2.04220 A38 2.06090 0.00000 0.00000 -0.00000 0.00000 2.06090 A39 2.16626 -0.00000 0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 0.00000 0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 0.00000 0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 0.00000 0.00000 -0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 -0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07705 0.00000 -0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 0.00000 0.00000 -0.00000 0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 -0.00000 0.00000 0.00000 2.09549 A67 2.09703 -0.00000 -0.00000 0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 0.00000 0.00000 -0.00000 0.00000 2.08846 A71 2.09532 0.00000 -0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00001 -0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12292 D5 -0.84932 0.00000 -0.00001 0.00001 -0.00000 -0.84932 D6 1.68034 0.00000 -0.00001 0.00001 -0.00000 1.68034 D7 2.90253 -0.00000 -0.00001 0.00001 -0.00000 2.90252 D8 -0.00796 0.00000 0.00000 -0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 0.00000 -0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 0.00000 0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 0.00000 0.00000 -0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 0.00000 0.00000 -3.11981 D19 0.01967 -0.00000 -0.00000 0.00001 0.00000 0.01967 D20 -0.84169 0.00000 0.00001 -0.00002 -0.00000 -0.84169 D21 -2.99534 0.00000 0.00002 -0.00002 -0.00000 -2.99535 D22 1.21490 0.00000 0.00001 -0.00002 -0.00000 1.21490 D23 2.27159 0.00000 0.00002 -0.00002 -0.00001 2.27158 D24 0.11793 0.00000 0.00002 -0.00002 -0.00001 0.11792 D25 -1.95501 0.00000 0.00002 -0.00002 -0.00001 -1.95502 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00001 0.00000 -0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 -0.00001 -0.00000 -3.13483 D30 1.17677 0.00000 0.00001 -0.00000 0.00001 1.17677 D31 -1.31007 0.00000 0.00001 0.00000 0.00001 -1.31006 D32 -2.61582 0.00000 0.00001 -0.00000 0.00000 -2.61582 D33 -2.99543 0.00000 0.00001 -0.00000 0.00001 -2.99542 D34 0.80092 0.00000 0.00001 0.00000 0.00001 0.80093 D35 -0.50483 -0.00000 0.00000 0.00000 0.00000 -0.50483 D36 -0.89807 0.00000 0.00001 -0.00000 0.00001 -0.89807 D37 2.89828 0.00000 0.00001 0.00000 0.00001 2.89829 D38 1.59252 -0.00000 0.00000 0.00000 0.00000 1.59253 D39 -0.03306 0.00000 -0.00000 -0.00000 -0.00001 -0.03307 D40 -2.58384 0.00000 -0.00000 -0.00000 -0.00001 -2.58384 D41 2.44362 -0.00000 -0.00000 -0.00001 -0.00001 2.44362 D42 -0.10715 0.00000 -0.00000 -0.00000 -0.00001 -0.10716 D43 0.08074 -0.00000 0.00000 0.00001 0.00001 0.08074 D44 2.67714 0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 0.00000 0.00000 0.00000 0.00001 -2.39860 D46 0.19780 0.00000 0.00000 0.00000 0.00000 0.19780 D47 -2.87879 0.00000 -0.00001 0.00001 0.00000 -2.87879 D48 0.27920 0.00000 -0.00000 0.00000 0.00000 0.27920 D49 -0.25759 -0.00000 -0.00001 0.00001 0.00000 -0.25759 D50 2.90040 -0.00000 -0.00000 0.00000 -0.00000 2.90040 D51 2.30482 -0.00000 -0.00001 0.00001 -0.00000 2.30482 D52 -0.82037 -0.00000 -0.00001 0.00000 -0.00000 -0.82038 D53 0.02712 -0.00000 0.00001 -0.00001 -0.00000 0.02711 D54 3.06910 0.00000 0.00001 -0.00001 0.00000 3.06910 D55 -2.54457 -0.00000 0.00001 -0.00001 -0.00000 -2.54458 D56 0.49741 0.00000 0.00001 -0.00001 0.00000 0.49741 D57 1.18260 0.00000 0.00001 -0.00001 -0.00001 1.18259 D58 -2.05860 0.00000 0.00001 -0.00001 -0.00000 -2.05860 D59 -0.23422 -0.00000 0.00000 -0.00000 -0.00000 -0.23422 D60 -2.57215 -0.00000 0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 -0.00000 0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 -0.00000 0.00000 -0.00000 2.91833 D67 -2.84725 0.00000 0.00000 -0.00000 0.00000 -2.84725 D68 0.46482 -0.00000 0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 0.00000 0.00000 -0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 -0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 -0.00000 0.00000 0.00000 2.70798 D73 2.79025 0.00000 -0.00000 0.00001 0.00000 2.79025 D74 -0.24871 -0.00000 -0.00000 0.00000 -0.00000 -0.24871 D75 -0.05476 -0.00000 -0.00002 -0.00002 -0.00004 -0.05480 D76 3.07016 0.00000 -0.00001 -0.00002 -0.00003 3.07012 D77 1.28105 -0.00000 -0.00002 -0.00002 -0.00003 1.28101 D78 -1.87722 -0.00000 -0.00001 -0.00002 -0.00003 -1.87725 D79 -2.67220 -0.00000 -0.00002 -0.00002 -0.00003 -2.67223 D80 0.45272 0.00000 -0.00001 -0.00002 -0.00003 0.45269 D81 0.00751 0.00000 -0.00000 0.00000 0.00000 0.00751 D82 3.13899 -0.00000 -0.00000 0.00001 0.00000 3.13899 D83 -3.12191 0.00000 -0.00000 -0.00000 -0.00000 -3.12192 D84 0.00956 -0.00000 -0.00000 0.00000 -0.00000 0.00956 D85 -2.95253 -0.00000 -0.00003 -0.00001 -0.00004 -2.95257 D86 0.18963 -0.00000 -0.00003 -0.00001 -0.00004 0.18959 D87 0.19960 -0.00000 -0.00003 -0.00001 -0.00004 0.19956 D88 -2.94142 -0.00000 -0.00002 -0.00001 -0.00004 -2.94146 D89 -3.13207 0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 0.00000 0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 0.00000 0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 0.00000 0.00000 -0.00635 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 -0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 -0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 -0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 -0.00000 -0.00000 0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 -0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.674630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721764 5.243782 7.310610 2 9 0 -1.084173 8.017418 3.886521 3 9 0 3.937970 9.708425 4.055872 4 8 0 3.114097 5.633799 4.849467 5 1 0 3.284159 5.418550 3.910730 6 7 0 5.213048 7.482198 0.928355 7 7 0 4.354808 6.046514 2.436354 8 7 0 4.959656 7.083870 3.063304 9 7 0 2.065408 7.505627 8.473204 10 7 0 -0.534286 9.408697 15.377047 11 6 0 4.530831 6.334490 1.159250 12 6 0 5.460290 7.926993 2.149633 13 6 0 4.959972 7.156863 4.514411 14 6 0 3.561055 6.918552 5.052953 15 6 0 2.448727 8.030811 4.953209 16 6 0 1.090559 7.559626 4.613978 17 6 0 0.150180 8.435681 4.211045 18 6 0 0.392168 9.854496 4.357232 19 6 0 1.681671 10.263480 4.334073 20 6 0 2.691137 9.395240 4.469467 21 6 0 3.116175 7.540191 6.305732 22 6 0 2.334952 6.873608 7.367690 23 6 0 1.062561 5.467393 8.877194 24 6 0 1.343694 6.721212 9.345023 25 6 0 0.941880 7.282066 10.649767 26 6 0 0.408159 6.470605 11.658885 27 6 0 0.024732 7.012434 12.875024 28 6 0 0.177427 8.385432 13.100789 29 6 0 0.716158 9.205938 12.103718 30 6 0 1.093984 8.652877 10.890272 31 6 0 -0.216107 8.951355 14.359680 32 1 0 4.154155 5.693243 0.375779 33 1 0 5.983889 8.833324 2.413916 34 1 0 0.855411 6.507559 4.707183 35 1 0 -0.445406 10.491014 4.637676 36 1 0 3.760996 8.313056 6.711183 37 1 0 0.503621 4.675725 9.354110 38 1 0 0.298275 5.402919 11.505196 39 1 0 -0.386227 6.376951 13.651021 40 1 0 0.835060 10.268798 12.280789 41 1 0 1.511576 9.282070 10.113548 42 1 0 5.357466 8.124376 4.806951 43 1 0 5.603524 6.368738 4.913161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224052 0.000000 3 F 5.952976 5.301896 0.000000 4 O 2.854458 4.922842 4.232156 0.000000 5 H 3.745771 5.083013 4.341839 0.977998 0.000000 6 N 7.611356 6.977979 4.045154 4.816356 4.107775 7 N 5.597827 5.964055 4.025691 2.744596 1.927281 8 N 5.648847 6.170662 2.986189 2.949436 2.509724 9 N 2.566253 5.587437 5.279359 4.211290 5.163082 10 N 9.354341 11.587503 12.176203 11.763950 12.727067 11 C 6.849798 6.465178 4.486128 4.014449 3.156546 12 C 6.914613 6.771628 3.020713 4.248819 3.758896 13 C 4.686640 6.137303 2.786614 2.416452 2.488878 14 C 3.359294 4.913879 2.986575 1.375416 1.905610 15 C 3.722008 3.690444 2.416081 2.489809 2.934045 16 C 3.610176 2.338424 3.610619 2.803385 3.144939 17 C 4.718622 1.343088 3.998914 4.128309 4.360630 18 C 5.634620 2.403332 3.561583 5.046333 5.314188 19 C 5.835987 3.590959 2.340163 4.873543 5.120598 20 C 5.123122 4.060934 1.350459 3.804174 4.059301 21 C 2.868389 4.870652 3.230860 2.398968 3.204000 22 C 1.742294 5.011711 4.644781 2.913012 3.868948 23 C 1.714274 6.001492 7.035586 4.523171 5.440923 24 C 2.542552 6.113095 6.605212 4.952456 5.915562 25 C 3.989084 7.098389 7.638274 6.409275 7.373845 26 C 4.705119 8.064076 8.986036 7.374993 8.331392 27 C 6.080358 9.112236 10.017946 8.709442 9.670724 28 C 6.766174 9.307513 9.884458 9.180405 10.144523 29 C 6.299509 8.495652 8.683340 8.434124 9.384241 30 C 4.982972 7.362112 7.477396 7.048902 7.998233 31 C 8.197001 10.550490 11.135438 10.608515 11.572084 32 H 7.362772 6.720653 5.450827 4.593379 3.650784 33 H 7.418095 7.265794 2.765431 4.940099 4.603224 34 H 3.020849 2.591359 4.491317 2.425977 2.778326 35 H 6.274921 2.662880 4.490537 6.025567 6.337822 36 H 3.733392 5.616207 3.004838 3.326091 4.055622 37 H 2.445906 6.601707 8.074290 5.293799 6.157399 38 H 4.432403 8.172575 9.342227 7.230553 8.160372 39 H 6.777058 9.925912 11.039216 9.501153 10.452920 40 H 7.123181 8.900331 8.808594 9.049960 9.979022 41 H 4.920205 6.863900 6.539465 6.602160 7.519561 42 H 5.271096 6.507944 2.255726 3.352236 3.524671 43 H 4.699079 6.964009 3.829168 2.596428 2.699477 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175141 6.619208 6.149924 0.000000 10 N 15.668693 14.236188 13.682708 7.618605 0.000000 11 C 1.354978 1.320950 2.090666 7.806651 15.402984 12 C 1.323061 2.200114 1.340256 7.189598 14.597769 13 C 3.609666 2.432575 1.452942 4.916521 12.379599 14 C 4.478737 2.870032 2.437647 3.778853 11.382423 15 C 4.913440 3.728959 3.282256 3.579542 10.929471 16 C 5.530346 4.205576 4.195336 3.980813 11.040962 17 C 6.108831 5.151363 5.125989 4.764358 11.229197 18 C 6.373843 5.821770 5.496596 5.025748 11.067673 19 C 5.639597 5.341328 4.740248 4.988528 11.295504 20 C 4.749657 4.256209 3.530709 4.471251 11.374482 21 C 5.772037 4.328668 3.757657 2.408992 9.955197 22 C 7.079466 5.392770 5.045891 1.301639 8.877444 23 C 9.190757 7.256630 7.183429 2.307229 7.767361 24 C 9.294692 7.566487 7.257182 1.377042 6.865472 25 C 10.620206 8.979689 8.586980 2.459618 5.389694 26 C 11.800616 10.040466 9.745574 3.737152 4.831699 27 C 13.033119 11.342327 10.983097 4.876845 3.509231 28 C 13.203842 11.689791 11.194413 5.074748 2.595180 29 C 12.168896 10.801836 10.209776 4.229913 3.509901 30 C 10.843291 9.428405 8.869421 2.846413 4.832565 31 C 14.561409 13.095689 12.565195 6.476576 1.159929 32 H 2.151036 2.100246 3.131369 8.556628 16.150050 33 H 2.150959 3.228113 2.128696 7.337046 14.521034 34 H 5.849655 4.197024 4.458622 4.079601 11.144230 35 H 7.404737 6.902278 6.580423 5.470649 10.794138 36 H 6.019956 4.874831 4.031712 2.575205 9.733812 37 H 10.052280 8.035300 8.076488 3.350153 7.730075 38 H 11.846854 9.955580 9.788749 4.091102 5.632996 39 H 13.944163 12.180121 11.881833 5.839025 3.491787 40 H 12.482374 11.275159 10.588583 4.862775 3.493093 41 H 10.065198 8.802960 8.150294 2.480567 5.648540 42 H 3.934050 3.307954 2.069108 4.966076 12.169189 43 H 4.155832 2.792435 2.085174 5.146327 12.506277 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536848 0.000000 14 C 4.054938 3.612938 1.517824 0.000000 15 C 4.648311 4.115863 2.694937 1.576180 0.000000 16 C 5.027084 5.030159 3.891592 2.589792 1.477062 17 C 5.737470 5.718868 4.986132 3.826821 2.449090 18 C 6.304448 5.854453 5.307237 4.375573 2.812552 19 C 5.799498 4.950646 4.520049 3.903513 2.440596 20 C 4.869313 3.899434 3.187471 2.689089 1.467800 21 C 5.471859 4.787238 2.599107 1.467585 1.586037 22 C 6.607364 6.172963 3.887436 2.619800 2.679885 23 C 8.505728 8.405339 6.089170 4.793031 4.887763 24 C 8.792854 8.376987 6.049964 4.835028 4.714253 25 C 10.190603 9.648017 7.335075 6.190036 5.939864 26 C 11.280837 10.866046 8.499026 7.333467 7.180825 27 C 12.570756 12.058844 9.709650 8.584823 8.346736 28 C 12.874737 12.167441 9.904948 8.852589 8.465673 29 C 11.940617 11.100734 8.933434 7.939701 7.450671 30 C 10.577317 9.797464 7.604967 6.570282 6.121357 31 C 14.269995 13.503927 11.266823 10.247653 9.819900 32 H 1.080236 3.137226 4.463161 4.871254 5.415309 33 H 3.151148 1.079553 2.875936 4.062142 4.425992 34 H 5.111409 5.455343 4.160070 2.758438 2.217991 35 H 7.357926 6.902304 6.352154 5.383926 3.811582 36 H 5.944016 4.883070 2.756833 2.175854 2.211829 37 H 9.280391 9.329727 7.031202 5.733945 5.865831 38 H 11.216994 10.979249 8.583636 7.387443 7.379621 39 H 13.424739 12.994857 10.614506 9.476346 9.296459 40 H 12.362287 11.380559 9.328219 8.420024 7.829811 41 H 9.898666 8.991803 6.910736 5.949471 5.391939 42 H 4.146413 2.666622 1.086123 2.177527 2.913917 43 H 3.904317 3.175809 1.092841 2.119792 3.566068 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781831 2.387771 1.353006 0.000000 20 C 2.439716 2.728369 2.347077 1.338354 0.000000 21 C 2.639228 3.739885 4.070979 3.655344 2.644567 22 C 3.098719 4.144600 4.660789 4.595741 3.858134 23 C 4.749024 5.605008 6.334520 6.635186 6.124402 24 C 4.811424 5.542708 5.966651 6.145853 5.721633 25 C 6.043996 6.588988 6.820233 7.023113 6.761769 26 C 7.161169 7.707035 8.047677 8.346292 8.090316 27 C 8.347472 8.780997 8.986941 9.287766 9.134598 28 C 8.575647 8.889927 8.868711 9.090936 9.046445 29 C 7.677677 7.950341 7.780337 7.900506 7.887849 30 C 6.370798 6.749075 6.679599 6.776663 6.657983 31 C 9.930911 10.168327 10.061542 10.287664 10.318208 32 H 5.552597 6.185632 6.878993 6.532100 5.709946 33 H 5.514277 6.117185 6.007214 4.923558 3.922149 34 H 1.082048 2.112145 3.396917 3.863788 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478097 4.393600 4.389320 3.711927 2.709431 37 H 5.579447 6.380699 7.197283 7.603393 7.135741 38 H 7.264158 7.900900 8.421327 8.772904 8.435989 39 H 9.232971 9.676738 9.953579 10.304700 10.143036 40 H 8.135409 8.303623 7.946732 7.991688 8.076192 41 H 5.778351 6.116316 5.892022 5.864677 5.767133 42 H 4.308442 5.250509 5.277286 4.279117 2.972928 43 H 4.677026 5.874026 6.294267 5.557453 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093735 4.721154 3.028610 2.508383 1.400587 27 C 7.279502 5.973870 4.409862 3.779600 2.421906 28 C 7.451407 6.309433 5.209334 4.270314 2.794514 29 C 6.492414 5.521795 4.950472 3.765377 2.422025 30 C 5.132770 4.136953 3.768392 2.486258 1.400036 31 C 8.829585 7.727410 6.620471 5.705550 4.229765 32 H 6.297060 7.320490 9.048923 9.455303 10.881080 33 H 5.004219 6.457175 8.793345 8.604224 9.780465 34 H 2.955122 3.066159 4.302772 4.668365 5.993467 35 H 4.916769 5.316859 6.744200 6.290580 6.954649 36 H 1.085129 2.129933 4.480061 3.913366 4.952050 37 H 4.931858 3.482863 1.080094 2.211295 2.943436 38 H 6.288317 4.840448 2.737643 2.738092 2.162679 39 H 8.220293 6.865256 5.071066 4.653253 3.404501 40 H 6.953423 6.157559 5.889797 4.632796 3.404733 41 H 4.484233 3.744113 4.035090 2.678957 2.147580 42 H 2.758804 4.154202 6.486343 6.218789 7.371932 43 H 3.081957 4.118637 6.094778 6.157255 7.448070 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914078 13.229646 13.601034 12.716265 11.343661 33 H 11.051726 12.176288 12.170656 11.035402 9.787356 34 H 6.966172 8.225482 8.627785 7.874603 6.549038 35 H 8.135701 8.954075 8.743322 7.664361 6.696523 36 H 6.254270 7.324222 7.326273 6.256813 4.969227 37 H 2.922789 4.252808 5.282607 5.303617 4.304191 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392273 2.144589 1.083313 42 H 8.612758 9.734900 9.782060 8.715178 7.447374 43 H 8.515103 9.743127 10.027304 9.145499 7.828096 31 32 33 34 35 31 C 0.000000 32 H 15.008796 0.000000 33 H 13.459390 4.166778 0.000000 34 H 10.014539 5.505078 6.080259 0.000000 35 H 9.845836 7.895462 7.002062 4.191046 0.000000 36 H 8.644321 6.866974 4.866049 3.964626 5.170759 37 H 6.622292 9.745367 9.771656 5.007325 7.547383 38 H 4.583019 11.782021 11.258120 6.909675 8.579313 39 H 2.675573 14.046870 13.148562 9.030557 9.908048 40 H 2.676266 13.178822 11.221685 8.456172 7.752816 41 H 4.596074 10.709204 8.915565 6.112058 5.939402 42 H 11.090683 5.195542 2.573253 4.784616 6.269206 43 H 11.391871 4.810904 3.530593 4.754606 7.325203 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591047 2.279945 0.000000 39 H 8.313201 4.706319 2.453945 0.000000 40 H 6.588364 6.321216 4.956457 4.302970 0.000000 41 H 4.192252 4.776101 4.296115 4.955309 2.475528 42 H 2.492070 7.491974 8.824298 10.689297 8.994941 43 H 3.226168 6.971179 8.516654 10.593742 9.603679 41 42 43 41 H 0.000000 42 H 6.655156 0.000000 43 H 7.230185 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257162 0.0643486 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7239126712 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6897690416 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000007 -0.000013 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1306. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3328 360. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1306. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2248 2157. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001286 -0.000000189 -0.000000184 2 9 -0.000000227 -0.000001745 -0.000000018 3 9 -0.000001288 0.000001121 0.000000121 4 8 0.000001191 0.000000670 0.000000005 5 1 0.000001309 0.000000823 -0.000000125 6 7 -0.000000051 0.000002073 0.000000078 7 7 0.000000951 0.000001435 -0.000000018 8 7 0.000000055 0.000001811 -0.000000011 9 7 0.000000027 -0.000000175 0.000000007 10 7 -0.000001175 -0.000001942 -0.000000017 11 6 0.000000840 0.000001653 -0.000000033 12 6 0.000000220 0.000001959 0.000000080 13 6 0.000000268 0.000001699 0.000000024 14 6 0.000000360 0.000000786 -0.000000130 15 6 -0.000000120 0.000000373 0.000000077 16 6 0.000000014 -0.000000558 -0.000000050 17 6 -0.000000443 -0.000001042 0.000000065 18 6 -0.000001212 -0.000000956 0.000000099 19 6 -0.000001472 -0.000000211 0.000000155 20 6 -0.000000979 0.000000484 -0.000000033 21 6 -0.000000131 0.000000573 -0.000000001 22 6 0.000000585 0.000000011 0.000000028 23 6 0.000001341 -0.000000723 -0.000000038 24 6 0.000000380 -0.000000566 -0.000000059 25 6 0.000000162 -0.000000845 -0.000000018 26 6 0.000000642 -0.000001185 -0.000000081 27 6 0.000000280 -0.000001448 -0.000000089 28 6 -0.000000565 -0.000001437 0.000000006 29 6 -0.000000976 -0.000001137 0.000000038 30 6 -0.000000672 -0.000000824 0.000000025 31 6 -0.000000835 -0.000001670 0.000000162 32 1 0.000001136 0.000001452 -0.000000083 33 1 -0.000000672 0.000002455 0.000000077 34 1 0.000000630 -0.000000686 -0.000000048 35 1 -0.000001685 -0.000001367 0.000000099 36 1 -0.000000416 0.000000942 0.000000065 37 1 0.000001607 -0.000001072 -0.000000139 38 1 0.000001223 -0.000001320 -0.000000141 39 1 0.000000619 -0.000001775 -0.000000062 40 1 -0.000001644 -0.000000979 0.000000102 41 1 -0.000001023 -0.000000517 0.000000049 42 1 -0.000000310 0.000001989 0.000000054 43 1 0.000000770 0.000002059 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002455 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 0.000000162 RMS 0.000000047 Search for a local minimum. Step number 150 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -1.68D-11 DEPred=-2.67D-11 R= 6.29D-01 Trust test= 6.29D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-5.34281423D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54332 0.45668 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 -0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 -0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 0.00000 0.00000 2.59916 R7 2.56054 -0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 -0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 -0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 0.00000 -0.00000 -0.00000 2.97855 R22 2.77333 0.00000 -0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 -0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 -0.00000 0.00000 0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 0.00000 -0.00000 0.00000 2.79168 R33 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 0.00000 -0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 -0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 0.00000 -0.00000 2.64522 R42 2.04832 0.00000 -0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 -0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 -0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 0.00000 -0.00000 0.00000 0.00000 1.55417 A2 1.86616 -0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 -0.00000 0.00000 0.00000 1.91029 A6 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 0.00000 -0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 -0.00000 0.00000 0.00000 2.14411 A15 1.92439 -0.00000 0.00000 -0.00000 0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 -0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 -0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 -0.00000 0.00000 -0.00000 0.00000 2.00804 A24 2.11435 0.00000 -0.00000 0.00000 -0.00000 2.11434 A25 2.11269 0.00000 -0.00000 0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 -0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 0.00000 -0.00000 0.00000 2.16552 A28 1.95272 0.00000 -0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09810 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 0.00000 -0.00000 0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 -0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 -0.00000 0.00000 0.00000 2.06090 A39 2.16626 -0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00000 2.11885 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 -0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 -0.00000 -0.00000 -0.00000 -0.00000 2.12946 A47 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 -0.00000 0.00000 -0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 -0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 0.00000 -0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 -0.00000 0.00000 0.00000 2.08788 A60 2.07705 0.00000 0.00000 -0.00000 0.00000 2.07705 A61 2.10750 0.00000 -0.00000 0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 -0.00000 0.00000 0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 -0.00000 0.00000 0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 -0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 0.00000 -0.00000 0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 0.00000 -0.00000 0.00001 0.00000 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12292 -0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84932 0.00000 0.00000 -0.00001 -0.00001 -0.84933 D6 1.68034 0.00000 0.00000 -0.00001 -0.00001 1.68033 D7 2.90252 -0.00000 0.00000 -0.00001 -0.00001 2.90251 D8 -0.00796 0.00000 -0.00000 0.00000 0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 0.00000 0.00000 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 -0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 -0.00000 -0.00000 -0.00001 -0.00001 0.01966 D20 -0.84169 0.00000 0.00000 0.00002 0.00002 -0.84167 D21 -2.99535 0.00000 0.00000 0.00002 0.00002 -2.99532 D22 1.21490 0.00000 0.00000 0.00002 0.00002 1.21492 D23 2.27158 0.00000 0.00000 0.00003 0.00003 2.27161 D24 0.11792 0.00000 0.00000 0.00003 0.00003 0.11795 D25 -1.95502 0.00000 0.00000 0.00003 0.00003 -1.95499 D26 -0.00365 -0.00000 0.00000 -0.00000 0.00000 -0.00365 D27 -3.13042 -0.00000 0.00000 -0.00001 -0.00001 -3.13043 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 0.00000 0.00001 -3.13482 D30 1.17677 0.00000 -0.00000 0.00001 0.00000 1.17677 D31 -1.31006 0.00000 -0.00000 0.00000 0.00000 -1.31006 D32 -2.61582 0.00000 -0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 0.00000 -0.00000 0.00000 0.00000 -2.99542 D34 0.80093 0.00000 -0.00000 0.00000 -0.00000 0.80093 D35 -0.50483 -0.00000 -0.00000 0.00000 0.00000 -0.50483 D36 -0.89807 0.00000 -0.00000 0.00000 0.00000 -0.89807 D37 2.89829 0.00000 -0.00000 0.00000 -0.00000 2.89829 D38 1.59253 0.00000 -0.00000 0.00000 0.00000 1.59253 D39 -0.03307 0.00000 0.00000 0.00000 0.00000 -0.03307 D40 -2.58384 0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 -0.00000 0.00000 0.00000 0.00001 2.44362 D42 -0.10716 -0.00000 0.00000 0.00000 0.00001 -0.10715 D43 0.08074 -0.00000 -0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 0.00000 -0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 0.00000 -0.00000 0.00000 -0.00000 0.19780 D47 -2.87879 -0.00000 -0.00000 -0.00001 -0.00001 -2.87880 D48 0.27920 -0.00000 -0.00000 -0.00000 -0.00000 0.27920 D49 -0.25759 -0.00000 -0.00000 -0.00001 -0.00001 -0.25760 D50 2.90040 0.00000 0.00000 -0.00000 -0.00000 2.90040 D51 2.30482 -0.00000 0.00000 -0.00001 -0.00001 2.30481 D52 -0.82038 0.00000 0.00000 -0.00000 -0.00000 -0.82038 D53 0.02711 -0.00000 0.00000 0.00001 0.00001 0.02712 D54 3.06910 -0.00000 -0.00000 0.00001 0.00001 3.06911 D55 -2.54458 0.00000 0.00000 0.00001 0.00001 -2.54457 D56 0.49741 0.00000 -0.00000 0.00001 0.00001 0.49742 D57 1.18259 0.00000 0.00000 0.00001 0.00001 1.18260 D58 -2.05860 0.00000 0.00000 0.00001 0.00001 -2.05859 D59 -0.23422 0.00000 0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 0.00000 0.00000 0.00000 0.00000 -2.57215 D61 2.28111 0.00000 -0.00000 0.00000 0.00000 2.28111 D62 -0.05683 0.00000 0.00000 0.00000 0.00000 -0.05682 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D64 -0.20668 0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84725 0.00000 -0.00000 0.00000 0.00000 -2.84724 D68 0.46482 -0.00000 0.00000 0.00000 0.00000 0.46482 D69 0.48524 0.00000 -0.00000 0.00000 0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 0.00000 -0.00000 -0.00000 -0.00000 2.70798 D73 2.79025 0.00000 -0.00000 -0.00000 -0.00001 2.79024 D74 -0.24871 0.00000 0.00000 -0.00000 -0.00000 -0.24871 D75 -0.05480 0.00000 0.00002 0.00000 0.00002 -0.05478 D76 3.07012 0.00000 0.00002 0.00001 0.00002 3.07014 D77 1.28101 0.00000 0.00002 -0.00000 0.00001 1.28103 D78 -1.87725 0.00000 0.00001 0.00001 0.00002 -1.87723 D79 -2.67223 0.00000 0.00001 -0.00000 0.00001 -2.67222 D80 0.45269 0.00000 0.00001 0.00001 0.00002 0.45271 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 -0.00000 -0.00001 -0.00001 3.13898 D83 -3.12192 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 -0.00000 0.00000 -0.00000 -0.00000 0.00956 D85 -2.95257 0.00000 0.00002 -0.00001 0.00001 -2.95256 D86 0.18959 0.00000 0.00002 -0.00001 0.00001 0.18960 D87 0.19956 0.00000 0.00002 -0.00001 0.00001 0.19957 D88 -2.94146 0.00000 0.00002 -0.00000 0.00001 -2.94145 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 -0.00000 0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D94 -0.00635 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 -0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 -0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 -0.00000 0.00000 0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 -0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 0.00000 0.00000 -0.00167 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 -0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.123496D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721802 5.243767 7.310621 2 9 0 -1.084177 8.017434 3.886589 3 9 0 3.937975 9.708415 4.055856 4 8 0 3.114101 5.633792 4.849461 5 1 0 3.284145 5.418553 3.910719 6 7 0 5.213041 7.482202 0.928340 7 7 0 4.354768 6.046533 2.436334 8 7 0 4.959647 7.083869 3.063288 9 7 0 2.065429 7.505618 8.473206 10 7 0 -0.534355 9.408720 15.377008 11 6 0 4.530794 6.334511 1.159231 12 6 0 5.460302 7.926982 2.149619 13 6 0 4.959977 7.156853 4.514395 14 6 0 3.561064 6.918543 5.052949 15 6 0 2.448740 8.030807 4.953221 16 6 0 1.090565 7.559628 4.614007 17 6 0 0.150183 8.435690 4.211095 18 6 0 0.392179 9.854503 4.357287 19 6 0 1.681685 10.263479 4.334106 20 6 0 2.691149 9.395236 4.469477 21 6 0 3.116199 7.540180 6.305735 22 6 0 2.334981 6.873596 7.367696 23 6 0 1.062594 5.467380 8.877203 24 6 0 1.343716 6.721204 9.345026 25 6 0 0.941887 7.282064 10.649763 26 6 0 0.408173 6.470605 11.658885 27 6 0 0.024727 7.012439 12.875016 28 6 0 0.177397 8.385442 13.100767 29 6 0 0.716123 9.205947 12.103692 30 6 0 1.093967 8.652880 10.890255 31 6 0 -0.216158 8.951372 14.359649 32 1 0 4.154095 5.693280 0.375758 33 1 0 5.983927 8.833297 2.413905 34 1 0 0.855413 6.507562 4.707211 35 1 0 -0.445385 10.491023 4.637750 36 1 0 3.761028 8.313039 6.711183 37 1 0 0.503654 4.675712 9.354120 38 1 0 0.298308 5.402914 11.505206 39 1 0 -0.386227 6.376957 13.651016 40 1 0 0.835005 10.268811 12.280753 41 1 0 1.511553 9.282072 10.113527 42 1 0 5.357476 8.124364 4.806936 43 1 0 5.603530 6.368723 4.913135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224055 0.000000 3 F 5.952982 5.301894 0.000000 4 O 2.854457 4.922846 4.232154 0.000000 5 H 3.745771 5.083011 4.341828 0.977998 0.000000 6 N 7.611363 6.978012 4.045142 4.816364 4.107782 7 N 5.597823 5.964044 4.025661 2.744594 1.927279 8 N 5.648846 6.170671 2.986176 2.949437 2.509726 9 N 2.566253 5.587400 5.279368 4.211291 5.163080 10 N 9.354340 11.587395 12.176208 11.763951 12.727064 11 C 6.849800 6.465184 4.486101 4.014453 3.156549 12 C 6.914620 6.771665 3.020715 4.248827 3.758903 13 C 4.686636 6.137307 2.786614 2.416452 2.488880 14 C 3.359292 4.913880 2.986576 1.375416 1.905609 15 C 3.722011 3.690445 2.416082 2.489809 2.934038 16 C 3.610180 2.338424 3.610618 2.803387 3.144934 17 C 4.718625 1.343088 3.998912 4.128311 4.360626 18 C 5.634622 2.403332 3.561582 5.046334 5.314182 19 C 5.835988 3.590958 2.340164 4.873541 5.120590 20 C 5.123127 4.060934 1.350458 3.804173 4.059293 21 C 2.868388 4.870647 3.230869 2.398969 3.203998 22 C 1.742294 5.011698 4.644790 2.913013 3.868947 23 C 1.714274 6.001469 7.035593 4.523171 5.440922 24 C 2.542552 6.113053 6.605220 4.952457 5.915560 25 C 3.989084 7.098326 7.638280 6.409275 7.373842 26 C 4.705119 8.064018 8.986043 7.374995 8.331392 27 C 6.080358 9.112163 10.017952 8.709444 9.670723 28 C 6.766173 9.307421 9.884464 9.180406 10.144520 29 C 6.299507 8.495554 8.683345 8.434125 9.384237 30 C 4.982971 7.362027 7.477402 7.048902 7.998229 31 C 8.197001 10.550389 11.135443 10.608517 11.572081 32 H 7.362774 6.720649 5.450793 4.593381 3.650787 33 H 7.418104 7.265846 2.765457 4.940108 4.603233 34 H 3.020853 2.591360 4.491315 2.425980 2.778322 35 H 6.274922 2.662882 4.490537 6.025567 6.337817 36 H 3.733390 5.616202 3.004854 3.326092 4.055622 37 H 2.445907 6.601683 8.074296 5.293798 6.157398 38 H 4.432404 8.172534 9.342233 7.230555 8.160374 39 H 6.777058 9.925842 11.039222 9.501156 10.452921 40 H 7.123180 8.900222 8.808598 9.049960 9.979016 41 H 4.920203 6.863810 6.539470 6.602158 7.519554 42 H 5.271091 6.507946 2.255731 3.352236 3.524673 43 H 4.699073 6.964013 3.829170 2.596428 2.699483 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175146 6.619202 6.149926 0.000000 10 N 15.668696 14.236182 13.682716 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402977 12 C 1.323061 2.200114 1.340256 7.189608 14.597783 13 C 3.609666 2.432576 1.452942 4.916526 12.379618 14 C 4.478743 2.870025 2.437647 3.778854 11.382426 15 C 4.913450 3.728942 3.282255 3.579532 10.929449 16 C 5.530366 4.205561 4.195340 3.980791 11.040910 17 C 6.108858 5.151348 5.125995 4.764326 11.229114 18 C 6.373868 5.821753 5.496600 5.025716 11.067586 19 C 5.639611 5.341306 4.740247 4.988508 11.295448 20 C 4.749662 4.256185 3.530704 4.471245 11.374458 21 C 5.772043 4.328660 3.757657 2.408992 9.955199 22 C 7.079473 5.392764 5.045891 1.301639 8.877445 23 C 9.190763 7.256626 7.183430 2.307229 7.767359 24 C 9.294697 7.566482 7.257184 1.377042 6.865472 25 C 10.620210 8.979683 8.586984 2.459618 5.389694 26 C 11.800622 10.040463 9.745579 3.737151 4.831700 27 C 13.033124 11.342324 10.983103 4.876845 3.509231 28 C 13.203845 11.689785 11.194419 5.074749 2.595180 29 C 12.168897 10.801826 10.209781 4.229914 3.509901 30 C 10.843293 9.428395 8.869425 2.846414 4.832565 31 C 14.561412 13.095683 12.565203 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556622 16.150033 33 H 2.150959 3.228113 2.128696 7.337063 14.521059 34 H 5.849676 4.197013 4.458626 4.079581 11.144180 35 H 7.404763 6.902261 6.580426 5.470609 10.794025 36 H 6.019959 4.874825 4.031711 2.575210 9.733825 37 H 10.052287 8.035297 8.076489 3.350153 7.730072 38 H 11.846862 9.955579 9.788753 4.091101 5.632997 39 H 13.944169 12.180120 11.881839 5.839025 3.491787 40 H 12.482374 11.275148 10.588588 4.862776 3.493093 41 H 10.065198 8.802947 8.150296 2.480569 5.648541 42 H 3.934049 3.307953 2.069108 4.966080 12.169210 43 H 4.155828 2.792446 2.085175 5.146338 12.506313 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612946 1.517824 0.000000 15 C 4.648304 4.115880 2.694935 1.576179 0.000000 16 C 5.027083 5.030185 3.891593 2.589792 1.477062 17 C 5.737471 5.718901 4.986134 3.826821 2.449091 18 C 6.304445 5.854485 5.307238 4.375572 2.812551 19 C 5.799486 4.950672 4.520048 3.903510 2.440595 20 C 4.869298 3.899451 3.187469 2.689088 1.467800 21 C 5.471857 4.787247 2.599106 1.467586 1.586037 22 C 6.607363 6.172972 3.887437 2.619800 2.679882 23 C 8.505729 8.405347 6.089171 4.793030 4.887759 24 C 8.792852 8.376996 6.049969 4.835028 4.714244 25 C 10.190599 9.648028 7.335084 6.190037 5.939850 26 C 11.280836 10.866056 8.499034 7.333468 7.180813 27 C 12.570754 12.058855 9.709661 8.584825 8.346721 28 C 12.874730 12.167453 9.904963 8.852591 8.465653 29 C 11.940607 11.100746 8.933449 7.939703 7.450648 30 C 10.577308 9.797475 7.604979 6.570283 6.121336 31 C 14.269988 13.503940 11.266841 10.247656 9.819879 32 H 1.080236 3.137226 4.463162 4.871250 5.415297 33 H 3.151148 1.079554 2.875935 4.062155 4.426021 34 H 5.111412 5.455367 4.160072 2.758439 2.217991 35 H 7.357924 6.902336 6.352153 5.383924 3.811581 36 H 5.944013 4.883077 2.756832 2.175855 2.211829 37 H 9.280393 9.329735 7.031203 5.733945 5.865828 38 H 11.216997 10.979258 8.583641 7.387444 7.379613 39 H 13.424738 12.994869 10.614517 9.476348 9.296446 40 H 12.362275 11.380572 9.328236 8.420026 7.829785 41 H 9.898654 8.991814 6.910750 5.949472 5.391915 42 H 4.146412 2.666620 1.086123 2.177527 2.913914 43 H 3.904322 3.175800 1.092841 2.119793 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781829 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338353 0.000000 21 C 2.639226 3.739881 4.070974 3.655340 2.644569 22 C 3.098711 4.144588 4.660778 4.595734 3.858134 23 C 4.749013 5.604991 6.334504 6.635176 6.124401 24 C 4.811401 5.542674 5.966618 6.145832 5.721626 25 C 6.043963 6.588937 6.820182 7.023080 6.761756 26 C 7.161140 7.706990 8.047631 8.346264 8.090305 27 C 8.347436 8.780940 8.986882 9.287729 9.134583 28 C 8.575601 8.889856 8.868637 9.090889 9.046425 29 C 7.677627 7.950263 7.780255 7.900453 7.887826 30 C 6.370753 6.749006 6.679527 6.776616 6.657963 31 C 9.930862 10.168249 10.061460 10.287612 10.318186 32 H 5.552588 6.185623 6.878980 6.532079 5.709924 33 H 5.514315 6.117234 6.007265 4.923605 3.922185 34 H 1.082048 2.112145 3.396917 3.863786 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478095 4.393596 4.389314 3.711924 2.709435 37 H 5.579436 6.380681 7.197267 7.603384 7.135740 38 H 7.264138 7.900869 8.421295 8.772884 8.435983 39 H 9.232938 9.676685 9.953524 10.304665 10.143023 40 H 8.135353 8.303535 7.946639 7.991627 8.076165 41 H 5.778301 6.116241 5.891942 5.864624 5.767110 42 H 4.308442 5.250510 5.277285 4.279115 2.972927 43 H 4.677027 5.874028 6.294267 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093735 4.721154 3.028610 2.508383 1.400587 27 C 7.279503 5.973870 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209333 4.270314 2.794514 29 C 6.492415 5.521795 4.950470 3.765377 2.422025 30 C 5.132772 4.136954 3.768390 2.486258 1.400036 31 C 8.829587 7.727410 6.620470 5.705550 4.229765 32 H 6.297055 7.320487 9.048922 9.455297 10.881071 33 H 5.004234 6.457189 8.793358 8.604240 9.780483 34 H 2.955120 3.066151 4.302759 4.668341 5.993434 35 H 4.916761 5.316843 6.744179 6.290538 6.954584 36 H 1.085129 2.129934 4.480062 3.913370 4.952058 37 H 4.931858 3.482863 1.080094 2.211295 2.943435 38 H 6.288316 4.840447 2.737643 2.738091 2.162679 39 H 8.220294 6.865256 5.071066 4.653252 3.404501 40 H 6.953425 6.157560 5.889795 4.632796 3.404733 41 H 4.484235 3.744113 4.035088 2.678957 2.147580 42 H 2.758802 4.154201 6.486343 6.218793 7.371941 43 H 3.081957 4.118639 6.094781 6.157266 7.448088 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425787 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914073 13.229638 13.601020 12.716247 11.343644 33 H 11.051742 12.176306 12.170678 11.035425 9.787378 34 H 6.966144 8.225447 8.627742 7.874556 6.548994 35 H 8.135642 8.953999 8.743226 7.664256 6.696432 36 H 6.254275 7.324229 7.326284 6.256827 4.969240 37 H 2.922789 4.252807 5.282604 5.303614 4.304189 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612765 9.734911 9.782076 8.715196 7.447389 43 H 8.515120 9.743150 10.027333 9.145529 7.828122 31 32 33 34 35 31 C 0.000000 32 H 15.008781 0.000000 33 H 13.459414 4.166778 0.000000 34 H 10.014492 5.505074 6.080292 0.000000 35 H 9.845730 7.895451 7.002114 4.191046 0.000000 36 H 8.644334 6.866969 4.866061 3.964625 5.170750 37 H 6.622290 9.745366 9.771668 5.007312 7.547362 38 H 4.583020 11.782022 11.258133 6.909657 8.579271 39 H 2.675574 14.046866 13.148580 9.030525 9.907977 40 H 2.676266 13.178800 11.221711 8.456119 7.752695 41 H 4.596075 10.709184 8.915588 6.112012 5.939302 42 H 11.090702 5.195540 2.573252 4.784617 6.269202 43 H 11.391904 4.810912 3.530578 4.754608 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591048 2.279948 0.000000 39 H 8.313207 4.706319 2.453945 0.000000 40 H 6.588381 6.321213 4.956457 4.302970 0.000000 41 H 4.192267 4.776098 4.296114 4.955309 2.475528 42 H 2.492068 7.491974 8.824301 10.689308 8.994962 43 H 3.226168 6.971182 8.516665 10.593764 9.603714 41 42 43 41 H 0.000000 42 H 6.655173 0.000000 43 H 7.230212 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257178 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7251554285 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6910117703 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000028 -0.000015 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 91. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2339 1465. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 91. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3234 361. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001366 -0.000000371 -0.000000071 2 9 -0.000000317 -0.000001768 -0.000000064 3 9 -0.000001167 0.000001191 0.000000132 4 8 0.000001124 0.000000620 -0.000000158 5 1 0.000001254 0.000000709 -0.000000065 6 7 0.000000265 0.000001953 -0.000000059 7 7 0.000001032 0.000001469 -0.000000043 8 7 0.000000564 0.000001801 0.000000075 9 7 0.000000041 -0.000000099 0.000000053 10 7 -0.000001039 -0.000001982 0.000000015 11 6 0.000000731 0.000001589 -0.000000114 12 6 -0.000000546 0.000002280 0.000000075 13 6 0.000000349 0.000001736 -0.000000004 14 6 0.000000479 0.000000990 0.000000126 15 6 -0.000000497 0.000000139 -0.000000135 16 6 0.000000143 -0.000000461 0.000000058 17 6 -0.000000291 -0.000001030 0.000000060 18 6 -0.000001545 -0.000001031 0.000000016 19 6 -0.000001536 0.000000251 0.000000011 20 6 -0.000000829 0.000000044 0.000000366 21 6 0.000000179 0.000000590 -0.000000010 22 6 0.000000244 0.000000142 -0.000000076 23 6 0.000001047 -0.000000714 -0.000000185 24 6 0.000000624 -0.000000547 -0.000000042 25 6 0.000000074 -0.000000911 -0.000000009 26 6 0.000000549 -0.000001255 -0.000000130 27 6 0.000000216 -0.000001791 -0.000000082 28 6 -0.000000425 -0.000001466 -0.000000163 29 6 -0.000000862 -0.000000876 -0.000000108 30 6 -0.000000625 -0.000000803 0.000000034 31 6 -0.000001064 -0.000001527 0.000000394 32 1 0.000001231 0.000001413 -0.000000029 33 1 -0.000000710 0.000002381 0.000000115 34 1 0.000000671 -0.000000556 -0.000000079 35 1 -0.000001612 -0.000001429 0.000000066 36 1 -0.000000445 0.000000924 0.000000031 37 1 0.000001695 -0.000001051 -0.000000164 38 1 0.000001189 -0.000001207 -0.000000089 39 1 0.000000612 -0.000001769 -0.000000056 40 1 -0.000001556 -0.000001013 0.000000142 41 1 -0.000001001 -0.000000526 0.000000110 42 1 -0.000000285 0.000001863 0.000000054 43 1 0.000000676 0.000002100 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002381 RMS 0.000000906 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 0.000000106 Search for a local minimum. Step number 151 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= -9.09D-12 DEPred=-2.12D-11 R= 4.28D-01 Trust test= 4.28D-01 RLast= 9.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.62126623D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27626 0.72374 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 -0.00000 0.00000 3.29246 R2 3.23951 0.00000 -0.00000 0.00000 -0.00000 3.23951 R3 2.53807 0.00000 -0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 0.00000 -0.00000 0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 0.00000 -0.00000 1.84815 R6 2.59916 0.00000 -0.00000 0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 0.00000 0.00000 -0.00000 0.00000 2.55987 R10 2.49623 0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 0.00000 -0.00000 0.00000 2.53272 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 0.00000 -0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 -0.00000 0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 0.00000 0.00000 0.00000 2.97855 R22 2.77334 -0.00000 -0.00000 0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 -0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 -0.00000 0.00000 -0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 -0.00000 0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 -0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 -0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 -0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 -0.00000 0.00000 -0.00000 2.04832 R43 2.64400 0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 -0.00000 0.00000 0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 0.00000 -0.00000 2.61922 R46 2.04856 0.00000 -0.00000 0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 0.00000 -0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 -0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 -0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 0.00000 -0.00000 2.09533 A7 2.27729 0.00000 0.00000 -0.00000 0.00000 2.27729 A8 1.94944 0.00000 -0.00000 0.00000 0.00000 1.94944 A9 2.00039 -0.00000 0.00000 -0.00000 0.00000 2.00039 A10 2.15890 0.00000 0.00000 -0.00000 0.00000 2.15890 A11 2.12389 0.00000 -0.00000 0.00000 -0.00000 2.12389 A12 1.92621 0.00000 0.00000 -0.00000 0.00000 1.92621 A13 2.21286 -0.00000 0.00000 -0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 0.00000 -0.00000 2.14411 A15 1.92439 0.00000 -0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 -0.00000 0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 0.00000 1.96232 A19 1.87555 0.00000 -0.00000 0.00000 -0.00000 1.87555 A20 1.90564 0.00000 -0.00000 0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 0.00000 -0.00000 0.00000 -0.00000 2.00475 A23 2.00804 0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 -0.00000 0.00000 -0.00000 0.00000 2.11435 A25 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 -0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 -0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09335 A31 2.09809 0.00000 0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 0.00000 -0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 -0.00000 -0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 -0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12946 0.00000 0.00000 -0.00000 0.00000 2.12946 A47 1.92664 0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 0.00000 -0.00000 1.94660 A49 1.99233 0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 0.00000 -0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 0.00000 1.93177 A53 2.10238 -0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 -0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 0.00000 -0.00000 2.08788 A60 2.07705 0.00000 -0.00000 0.00000 -0.00000 2.07705 A61 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 -0.00000 0.00000 2.10250 A63 2.07312 -0.00000 -0.00000 0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 0.00000 -0.00000 2.08860 A65 2.09908 0.00000 -0.00000 0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 -0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 -0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 0.00000 -0.00000 2.09245 A69 2.09371 0.00000 -0.00000 0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 -0.00000 0.00000 2.09532 A72 2.09940 0.00000 -0.00000 0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 -0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 -0.00000 0.00000 0.00667 D2 3.13245 0.00000 -0.00000 0.00000 -0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 0.00000 -0.00000 0.00000 3.12291 D5 -0.84933 0.00000 0.00001 -0.00000 0.00001 -0.84933 D6 1.68033 -0.00000 0.00001 -0.00000 0.00001 1.68033 D7 2.90251 0.00000 0.00001 -0.00000 0.00001 2.90252 D8 -0.00796 -0.00000 -0.00000 0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 -0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 -0.00000 0.00000 -0.00074 D13 3.11802 0.00000 -0.00000 0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 -0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 -0.00000 0.00000 -3.11981 D19 0.01966 -0.00000 0.00001 -0.00000 0.00001 0.01967 D20 -0.84167 -0.00000 -0.00002 0.00000 -0.00001 -0.84168 D21 -2.99532 -0.00000 -0.00002 0.00000 -0.00001 -2.99534 D22 1.21492 -0.00000 -0.00002 0.00000 -0.00001 1.21490 D23 2.27161 -0.00000 -0.00002 0.00000 -0.00002 2.27159 D24 0.11795 -0.00000 -0.00002 0.00000 -0.00002 0.11794 D25 -1.95499 -0.00000 -0.00002 0.00000 -0.00002 -1.95501 D26 -0.00365 0.00000 -0.00000 0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 -0.00000 0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 0.00000 -0.00000 -3.13483 D30 1.17677 -0.00000 -0.00000 0.00000 -0.00000 1.17677 D31 -1.31006 -0.00000 -0.00000 0.00000 0.00000 -1.31006 D32 -2.61581 -0.00000 -0.00000 0.00000 -0.00000 -2.61582 D33 -2.99542 -0.00000 -0.00000 0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 0.00000 0.00000 0.80093 D35 -0.50483 -0.00000 -0.00000 0.00000 0.00000 -0.50483 D36 -0.89807 -0.00000 -0.00000 0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 0.00000 0.00000 2.89829 D38 1.59253 -0.00000 -0.00000 0.00000 0.00000 1.59253 D39 -0.03307 -0.00000 -0.00000 0.00000 -0.00000 -0.03307 D40 -2.58384 -0.00000 -0.00000 0.00000 -0.00000 -2.58384 D41 2.44362 0.00000 -0.00000 -0.00000 -0.00000 2.44362 D42 -0.10715 0.00000 -0.00000 -0.00000 -0.00000 -0.10716 D43 0.08074 -0.00000 0.00000 -0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 -0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 0.00000 0.00000 0.19780 D47 -2.87880 0.00000 0.00000 0.00000 0.00000 -2.87879 D48 0.27920 0.00000 0.00000 0.00000 0.00000 0.27920 D49 -0.25760 0.00000 0.00000 0.00000 0.00000 -0.25760 D50 2.90040 -0.00000 0.00000 0.00000 0.00000 2.90040 D51 2.30481 0.00000 0.00001 0.00000 0.00001 2.30481 D52 -0.82038 -0.00000 0.00000 0.00000 0.00000 -0.82038 D53 0.02712 0.00000 -0.00001 -0.00000 -0.00001 0.02712 D54 3.06911 -0.00000 -0.00000 -0.00000 -0.00001 3.06911 D55 -2.54457 -0.00000 -0.00001 -0.00000 -0.00001 -2.54457 D56 0.49742 -0.00000 -0.00000 -0.00000 -0.00000 0.49742 D57 1.18260 -0.00000 -0.00001 -0.00000 -0.00001 1.18259 D58 -2.05859 -0.00000 -0.00001 -0.00000 -0.00001 -2.05860 D59 -0.23421 -0.00000 -0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57215 -0.00000 -0.00000 0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 -0.00000 0.00000 -0.00000 2.28111 D62 -0.05682 -0.00000 -0.00000 0.00000 -0.00000 -0.05683 D63 3.12939 -0.00000 -0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 -0.00000 0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 -0.00000 0.00000 -0.02878 D66 2.91833 0.00000 0.00000 -0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 -0.00000 -0.00000 -2.84725 D68 0.46482 0.00000 -0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00000 0.00000 2.70798 D73 2.79024 -0.00000 0.00000 0.00000 0.00000 2.79025 D74 -0.24871 0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05478 -0.00000 -0.00001 -0.00000 -0.00001 -0.05480 D76 3.07014 -0.00000 -0.00002 0.00000 -0.00002 3.07013 D77 1.28103 -0.00000 -0.00001 -0.00000 -0.00001 1.28102 D78 -1.87723 -0.00000 -0.00001 0.00000 -0.00001 -1.87724 D79 -2.67222 -0.00000 -0.00001 -0.00000 -0.00001 -2.67223 D80 0.45271 -0.00000 -0.00001 0.00000 -0.00001 0.45270 D81 0.00751 0.00000 0.00000 -0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00001 -0.00000 0.00000 3.13899 D83 -3.12191 -0.00000 -0.00000 0.00000 -0.00000 -3.12192 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95256 -0.00000 -0.00000 -0.00000 -0.00001 -2.95257 D86 0.18960 -0.00000 -0.00001 -0.00000 -0.00001 0.18960 D87 0.19957 -0.00000 -0.00001 -0.00000 -0.00001 0.19957 D88 -2.94145 -0.00000 -0.00001 -0.00000 -0.00001 -2.94146 D89 -3.13207 -0.00000 -0.00000 0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 0.00000 -0.00000 0.02179 D91 0.00896 -0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 0.00000 0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 0.00000 -0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 -0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 -0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 -0.00000 0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 -0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D104 -0.00437 0.00000 0.00000 -0.00000 0.00000 -0.00437 D105 0.00335 -0.00000 -0.00000 0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 -0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.993049D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721776 5.243778 7.310613 2 9 0 -1.084173 8.017420 3.886542 3 9 0 3.937972 9.708422 4.055869 4 8 0 3.114100 5.633796 4.849466 5 1 0 3.284155 5.418551 3.910727 6 7 0 5.213044 7.482202 0.928350 7 7 0 4.354794 6.046522 2.436347 8 7 0 4.959653 7.083871 3.063299 9 7 0 2.065417 7.505623 8.473206 10 7 0 -0.534310 9.408706 15.377034 11 6 0 4.530817 6.334499 1.159243 12 6 0 5.460293 7.926991 2.149629 13 6 0 4.959974 7.156860 4.514406 14 6 0 3.561058 6.918549 5.052953 15 6 0 2.448731 8.030809 4.953213 16 6 0 1.090562 7.559625 4.613988 17 6 0 0.150181 8.435682 4.211061 18 6 0 0.392171 9.854496 4.357248 19 6 0 1.681675 10.263478 4.334083 20 6 0 2.691141 9.395238 4.469470 21 6 0 3.116184 7.540187 6.305733 22 6 0 2.334963 6.873603 7.367692 23 6 0 1.062572 5.467389 8.877197 24 6 0 1.343702 6.721209 9.345025 25 6 0 0.941883 7.282066 10.649766 26 6 0 0.408162 6.470606 11.658884 27 6 0 0.024728 7.012436 12.875020 28 6 0 0.177417 8.385436 13.100782 29 6 0 0.716150 9.205941 12.103711 30 6 0 1.093982 8.652877 10.890267 31 6 0 -0.216124 8.951361 14.359670 32 1 0 4.154132 5.693258 0.375771 33 1 0 5.983901 8.833316 2.413912 34 1 0 0.855413 6.507558 4.707194 35 1 0 -0.445400 10.491015 4.637697 36 1 0 3.761007 8.313050 6.711183 37 1 0 0.503630 4.675721 9.354113 38 1 0 0.298282 5.402918 11.505198 39 1 0 -0.386231 6.376954 13.651018 40 1 0 0.835046 10.268802 12.280779 41 1 0 1.511573 9.282070 10.113543 42 1 0 5.357470 8.124372 4.806946 43 1 0 5.603527 6.368733 4.913152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224051 0.000000 3 F 5.952977 5.301896 0.000000 4 O 2.854458 4.922843 4.232155 0.000000 5 H 3.745771 5.083011 4.341835 0.977998 0.000000 6 N 7.611358 6.977987 4.045150 4.816359 4.107778 7 N 5.597826 5.964048 4.025680 2.744595 1.927281 8 N 5.648847 6.170663 2.986184 2.949436 2.509725 9 N 2.566253 5.587427 5.279361 4.211290 5.163081 10 N 9.354341 11.587468 12.176203 11.763950 12.727066 11 C 6.849799 6.465176 4.486119 4.014451 3.156547 12 C 6.914616 6.771639 3.020714 4.248822 3.758898 13 C 4.686639 6.137304 2.786614 2.416452 2.488879 14 C 3.359293 4.913879 2.986575 1.375416 1.905610 15 C 3.722008 3.690444 2.416081 2.489809 2.934042 16 C 3.610175 2.338424 3.610619 2.803386 3.144936 17 C 4.718621 1.343088 3.998913 4.128309 4.360627 18 C 5.634619 2.403332 3.561582 5.046333 5.314185 19 C 5.835986 3.590959 2.340163 4.873543 5.120595 20 C 5.123123 4.060934 1.350458 3.804174 4.059298 21 C 2.868389 4.870650 3.230862 2.398968 3.203999 22 C 1.742294 5.011707 4.644783 2.913013 3.868947 23 C 1.714274 6.001483 7.035587 4.523171 5.440923 24 C 2.542552 6.113082 6.605213 4.952457 5.915561 25 C 3.989084 7.098369 7.638274 6.409275 7.373844 26 C 4.705119 8.064056 8.986037 7.374994 8.331392 27 C 6.080358 9.112211 10.017946 8.709443 9.670723 28 C 6.766174 9.307483 9.884458 9.180405 10.144522 29 C 6.299508 8.495622 8.683339 8.434124 9.384240 30 C 4.982972 7.362087 7.477396 7.048902 7.998232 31 C 8.197001 10.550457 11.135438 10.608516 11.572083 32 H 7.362773 6.720646 5.450815 4.593380 3.650786 33 H 7.418098 7.265810 2.765440 4.940102 4.603228 34 H 3.020848 2.591360 4.491317 2.425978 2.778324 35 H 6.274921 2.662880 4.490537 6.025567 6.337819 36 H 3.733392 5.616205 3.004841 3.326092 4.055622 37 H 2.445906 6.601697 8.074291 5.293799 6.157399 38 H 4.432404 8.172559 9.342227 7.230554 8.160372 39 H 6.777058 9.925887 11.039216 9.501154 10.452920 40 H 7.123181 8.900299 8.808593 9.049960 9.979020 41 H 4.920204 6.863875 6.539465 6.602159 7.519558 42 H 5.271095 6.507945 2.255727 3.352236 3.524672 43 H 4.699079 6.964010 3.829168 2.596428 2.699479 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175142 6.619205 6.149924 0.000000 10 N 15.668693 14.236186 13.682710 7.618605 0.000000 11 C 1.354978 1.320950 2.090666 7.806649 15.402981 12 C 1.323061 2.200114 1.340256 7.189601 14.597774 13 C 3.609666 2.432575 1.452942 4.916522 12.379606 14 C 4.478739 2.870030 2.437646 3.778853 11.382424 15 C 4.913442 3.728952 3.282255 3.579539 10.929464 16 C 5.530350 4.205569 4.195336 3.980806 11.040945 17 C 6.108837 5.151354 5.125989 4.764349 11.229170 18 C 6.373847 5.821761 5.496595 5.025740 11.067645 19 C 5.639599 5.341318 4.740246 4.988523 11.295486 20 C 4.749656 4.256199 3.530706 4.471249 11.374474 21 C 5.772039 4.328665 3.757657 2.408992 9.955198 22 C 7.079468 5.392768 5.045891 1.301639 8.877444 23 C 9.190759 7.256629 7.183430 2.307229 7.767360 24 C 9.294693 7.566485 7.257183 1.377042 6.865472 25 C 10.620207 8.979687 8.586981 2.459618 5.389694 26 C 11.800617 10.040465 9.745576 3.737152 4.831700 27 C 13.033120 11.342326 10.983099 4.876845 3.509231 28 C 13.203842 11.689788 11.194414 5.074749 2.595180 29 C 12.168895 10.801832 10.209777 4.229914 3.509901 30 C 10.843290 9.428401 8.869421 2.846413 4.832565 31 C 14.561409 13.095686 12.565198 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556626 16.150044 33 H 2.150959 3.228113 2.128696 7.337052 14.521042 34 H 5.849661 4.197019 4.458622 4.079595 11.144213 35 H 7.404741 6.902268 6.580422 5.470639 10.794103 36 H 6.019956 4.874829 4.031711 2.575206 9.733816 37 H 10.052282 8.035299 8.076488 3.350152 7.730074 38 H 11.846857 9.955580 9.788751 4.091102 5.632997 39 H 13.944164 12.180121 11.881835 5.839025 3.491787 40 H 12.482373 11.275154 10.588584 4.862775 3.493093 41 H 10.065196 8.802955 8.150293 2.480567 5.648540 42 H 3.934050 3.307954 2.069108 4.966077 12.169196 43 H 4.155831 2.792439 2.085174 5.146331 12.506291 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536847 0.000000 14 C 4.054937 3.612940 1.517824 0.000000 15 C 4.648307 4.115868 2.694936 1.576180 0.000000 16 C 5.027082 5.030167 3.891592 2.589792 1.477062 17 C 5.737467 5.718877 4.986132 3.826820 2.449090 18 C 6.304443 5.854462 5.307237 4.375572 2.812551 19 C 5.799490 4.950653 4.520049 3.903512 2.440596 20 C 4.869305 3.899439 3.187470 2.689089 1.467800 21 C 5.471858 4.787241 2.599107 1.467585 1.586037 22 C 6.607363 6.172966 3.887437 2.619800 2.679884 23 C 8.505728 8.405342 6.089171 4.793031 4.887761 24 C 8.792853 8.376990 6.049966 4.835028 4.714250 25 C 10.190601 9.648020 7.335079 6.190036 5.939859 26 C 11.280836 10.866049 8.499030 7.333467 7.180820 27 C 12.570755 12.058848 9.709654 8.584824 8.346730 28 C 12.874734 12.167444 9.904953 8.852589 8.465666 29 C 11.940613 11.100737 8.933439 7.939701 7.450664 30 C 10.577313 9.797467 7.604970 6.570282 6.121350 31 C 14.269992 13.503931 11.266830 10.247654 9.819893 32 H 1.080236 3.137226 4.463161 4.871252 5.415303 33 H 3.151148 1.079553 2.875936 4.062146 4.426002 34 H 5.111408 5.455351 4.160071 2.758438 2.217991 35 H 7.357920 6.902312 6.352154 5.383926 3.811582 36 H 5.944015 4.883072 2.756833 2.175854 2.211829 37 H 9.280391 9.329730 7.031203 5.733945 5.865829 38 H 11.216995 10.979253 8.583639 7.387443 7.379617 39 H 13.424738 12.994861 10.614511 9.476347 9.296454 40 H 12.362282 11.380562 9.328224 8.420024 7.829803 41 H 9.898661 8.991805 6.910740 5.949470 5.391932 42 H 4.146413 2.666621 1.086123 2.177527 2.913916 43 H 3.904319 3.175806 1.092841 2.119792 3.566068 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781831 2.387771 1.353005 0.000000 20 C 2.439716 2.728369 2.347077 1.338354 0.000000 21 C 2.639228 3.739884 4.070978 3.655343 2.644568 22 C 3.098717 4.144597 4.660787 4.595740 3.858134 23 C 4.749019 5.605001 6.334515 6.635182 6.124401 24 C 4.811416 5.542697 5.966641 6.145847 5.721630 25 C 6.043985 6.588972 6.820217 7.023103 6.761764 26 C 7.161159 7.707020 8.047661 8.346283 8.090311 27 C 8.347459 8.780977 8.986922 9.287754 9.134592 28 C 8.575632 8.889905 8.868688 9.090921 9.046438 29 C 7.677661 7.950317 7.780312 7.900490 7.887842 30 C 6.370784 6.749054 6.679578 6.776649 6.657976 31 C 9.930895 10.168302 10.061516 10.287648 10.318201 32 H 5.552591 6.185625 6.878983 6.532089 5.709936 33 H 5.514290 6.117200 6.007229 4.923572 3.922161 34 H 1.082048 2.112145 3.396917 3.863788 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478096 4.393599 4.389318 3.711926 2.709432 37 H 5.579442 6.380691 7.197276 7.603389 7.135739 38 H 7.264149 7.900888 8.421315 8.772897 8.435986 39 H 9.232959 9.676719 9.953560 10.304688 10.143031 40 H 8.135392 8.303597 7.946705 7.991670 8.076183 41 H 5.778336 6.116295 5.892000 5.864662 5.767126 42 H 4.308442 5.250509 5.277285 4.279116 2.972928 43 H 4.677026 5.874026 6.294267 5.557453 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093735 4.721154 3.028610 2.508383 1.400587 27 C 7.279502 5.973870 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794514 29 C 6.492414 5.521795 4.950471 3.765377 2.422025 30 C 5.132770 4.136953 3.768391 2.486258 1.400036 31 C 8.829586 7.727410 6.620471 5.705550 4.229765 32 H 6.297057 7.320489 9.048922 9.455300 10.881076 33 H 5.004224 6.457179 8.793349 8.604229 9.780471 34 H 2.955121 3.066156 4.302766 4.668356 5.993455 35 H 4.916768 5.316856 6.744194 6.290569 6.954631 36 H 1.085129 2.129933 4.480062 3.913367 4.952053 37 H 4.931858 3.482863 1.080094 2.211295 2.943436 38 H 6.288317 4.840448 2.737643 2.738092 2.162679 39 H 8.220294 6.865256 5.071066 4.653253 3.404501 40 H 6.953423 6.157559 5.889796 4.632796 3.404733 41 H 4.484233 3.744112 4.035089 2.678957 2.147580 42 H 2.758804 4.154202 6.486343 6.218790 7.371936 43 H 3.081958 4.118638 6.094781 6.157260 7.448077 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914076 13.229642 13.601028 12.716258 11.343654 33 H 11.051732 12.176294 12.170663 11.035409 9.787363 34 H 6.966161 8.225469 8.627770 7.874587 6.549024 35 H 8.135683 8.954051 8.743293 7.664331 6.696498 36 H 6.254272 7.324225 7.326276 6.256817 4.969230 37 H 2.922789 4.252808 5.282606 5.303616 4.304191 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612761 9.734904 9.782066 8.715183 7.447378 43 H 8.515111 9.743137 10.027315 9.145510 7.828105 31 32 33 34 35 31 C 0.000000 32 H 15.008790 0.000000 33 H 13.459397 4.166778 0.000000 34 H 10.014523 5.505075 6.080270 0.000000 35 H 9.845804 7.895452 7.002078 4.191046 0.000000 36 H 8.644326 6.866972 4.866053 3.964626 5.170758 37 H 6.622291 9.745366 9.771661 5.007318 7.547376 38 H 4.583020 11.782021 11.258125 6.909667 8.579299 39 H 2.675574 14.046868 13.148568 9.030544 9.908025 40 H 2.676266 13.178814 11.221692 8.456155 7.752782 41 H 4.596074 10.709196 8.915571 6.112044 5.939376 42 H 11.090690 5.195541 2.573252 4.784617 6.269205 43 H 11.391884 4.810907 3.530588 4.754607 7.325203 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591048 2.279946 0.000000 39 H 8.313204 4.706319 2.453945 0.000000 40 H 6.588369 6.321215 4.956457 4.302970 0.000000 41 H 4.192255 4.776100 4.296115 4.955309 2.475528 42 H 2.492070 7.491974 8.824300 10.689302 8.994947 43 H 3.226169 6.971182 8.516660 10.593752 9.603691 41 42 43 41 H 0.000000 42 H 6.655160 0.000000 43 H 7.230193 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257168 0.0643487 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7244331805 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6902895387 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 640. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3327 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 633. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3311 2713. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001355 -0.000000304 -0.000000095 2 9 -0.000000130 -0.000001711 0.000000028 3 9 -0.000001205 0.000001115 0.000000083 4 8 0.000001161 0.000000644 -0.000000103 5 1 0.000001270 0.000000794 -0.000000062 6 7 0.000000180 0.000002029 0.000000033 7 7 0.000000875 0.000001515 -0.000000040 8 7 0.000000333 0.000001749 -0.000000056 9 7 0.000000040 -0.000000097 0.000000030 10 7 -0.000001171 -0.000001920 0.000000045 11 6 0.000000758 0.000001635 0.000000020 12 6 -0.000000120 0.000002105 0.000000025 13 6 0.000000298 0.000001733 0.000000016 14 6 0.000000388 0.000000767 -0.000000018 15 6 -0.000000045 0.000000332 0.000000098 16 6 -0.000000027 -0.000000536 -0.000000050 17 6 -0.000000626 -0.000001056 -0.000000049 18 6 -0.000001167 -0.000000791 0.000000084 19 6 -0.000001532 -0.000000357 0.000000142 20 6 -0.000001102 0.000000575 0.000000054 21 6 0.000000045 0.000000612 -0.000000022 22 6 0.000000377 0.000000065 -0.000000052 23 6 0.000001197 -0.000000712 -0.000000115 24 6 0.000000468 -0.000000605 -0.000000036 25 6 0.000000151 -0.000000855 -0.000000043 26 6 0.000000616 -0.000001234 -0.000000056 27 6 0.000000254 -0.000001502 -0.000000023 28 6 -0.000000538 -0.000001443 0.000000003 29 6 -0.000000997 -0.000001042 0.000000041 30 6 -0.000000666 -0.000000808 0.000000026 31 6 -0.000000844 -0.000001720 0.000000035 32 1 0.000001144 0.000001444 -0.000000064 33 1 -0.000000645 0.000002385 0.000000103 34 1 0.000000643 -0.000000711 -0.000000066 35 1 -0.000001656 -0.000001426 0.000000134 36 1 -0.000000416 0.000000929 0.000000066 37 1 0.000001662 -0.000001055 -0.000000152 38 1 0.000001224 -0.000001279 -0.000000112 39 1 0.000000626 -0.000001763 -0.000000090 40 1 -0.000001611 -0.000001003 0.000000107 41 1 -0.000001007 -0.000000520 0.000000078 42 1 -0.000000283 0.000001943 0.000000061 43 1 0.000000724 0.000002079 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002385 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 0.000000139 RMS 0.000000040 Search for a local minimum. Step number 152 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= 6.82D-12 DEPred=-4.99D-11 R=-1.37D-01 Trust test=-1.37D-01 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-3.74504889D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74629 0.25371 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 -0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 -0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 0.00000 -0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 -0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 -0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 -0.00000 0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86827 0.00000 -0.00000 0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R20 2.06517 -0.00000 0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 0.00000 -0.00000 -0.00000 -0.00000 2.97855 R22 2.77333 0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99718 R26 2.54527 0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 0.00000 0.00000 -0.00000 0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 0.00000 -0.00000 2.78910 R37 2.64673 0.00000 -0.00000 0.00000 0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 0.00000 0.00000 2.64568 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 -0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 -0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 0.00000 -0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 -0.00000 0.00000 -0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 0.00000 2.14411 A15 1.92439 -0.00000 0.00000 0.00000 0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 -0.00000 0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 -0.00000 0.00000 -0.00000 0.00000 2.00475 A23 2.00804 -0.00000 0.00000 -0.00000 0.00000 2.00804 A24 2.11435 0.00000 -0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 -0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 0.00000 0.00000 -0.00000 0.00000 2.09335 A31 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09809 A32 2.08312 -0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 -0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00000 2.11885 A41 2.05895 -0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 0.00000 0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 -0.00000 -0.00000 0.00000 -0.00000 2.12946 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 0.00000 0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 -0.00000 0.00000 2.09550 A52 1.93177 0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 -0.00000 0.00000 -0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 -0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A61 2.10750 0.00000 -0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 0.00000 -0.00000 0.00000 -0.00000 2.09549 A67 2.09702 0.00000 -0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 -0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 -0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 -0.00000 0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 0.00000 0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 -0.00000 0.00000 -0.00000 3.12291 D5 -0.84933 -0.00000 -0.00000 -0.00000 -0.00000 -0.84933 D6 1.68033 0.00000 -0.00000 -0.00000 -0.00000 1.68033 D7 2.90252 -0.00000 -0.00000 -0.00000 -0.00000 2.90252 D8 -0.00796 -0.00000 0.00000 -0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 -0.00000 0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 0.00000 0.00000 3.11801 D14 0.00550 0.00000 0.00000 -0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 -0.00000 0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 -0.00000 0.00000 -0.00421 D17 3.13527 0.00000 -0.00000 0.00000 0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 -0.00000 -0.00000 -0.00000 0.01967 D20 -0.84168 0.00000 0.00000 0.00000 0.00001 -0.84168 D21 -2.99534 0.00000 0.00000 0.00000 0.00001 -2.99533 D22 1.21490 0.00000 0.00000 0.00000 0.00001 1.21491 D23 2.27159 0.00000 0.00000 0.00000 0.00001 2.27160 D24 0.11794 0.00000 0.00000 0.00000 0.00001 0.11794 D25 -1.95501 0.00000 0.00001 0.00000 0.00001 -1.95500 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D30 1.17677 0.00000 0.00000 0.00000 0.00000 1.17677 D31 -1.31006 0.00000 -0.00000 0.00000 -0.00000 -1.31006 D32 -2.61582 0.00000 0.00000 0.00000 0.00000 -2.61582 D33 -2.99542 0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 0.00000 -0.00000 -0.00000 -0.00000 0.80093 D35 -0.50483 0.00000 -0.00000 0.00000 -0.00000 -0.50483 D36 -0.89807 0.00000 0.00000 0.00000 0.00000 -0.89807 D37 2.89829 0.00000 -0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 0.00000 -0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 0.00000 0.00000 0.00000 0.00000 -0.03307 D40 -2.58384 0.00000 0.00000 -0.00000 0.00000 -2.58384 D41 2.44362 -0.00000 0.00000 0.00000 0.00000 2.44362 D42 -0.10716 0.00000 0.00000 0.00000 0.00000 -0.10716 D43 0.08074 0.00000 -0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 0.00000 -0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 0.00000 -0.00000 -2.39860 D46 0.19780 0.00000 -0.00000 0.00000 -0.00000 0.19780 D47 -2.87879 -0.00000 -0.00000 -0.00000 -0.00000 -2.87880 D48 0.27920 -0.00000 -0.00000 -0.00000 -0.00000 0.27920 D49 -0.25760 -0.00000 -0.00000 -0.00000 -0.00000 -0.25760 D50 2.90040 0.00000 -0.00000 -0.00000 -0.00000 2.90040 D51 2.30481 -0.00000 -0.00000 -0.00000 -0.00000 2.30481 D52 -0.82038 -0.00000 -0.00000 -0.00000 -0.00000 -0.82038 D53 0.02712 -0.00000 0.00000 0.00000 0.00001 0.02712 D54 3.06911 -0.00000 0.00000 0.00000 0.00000 3.06911 D55 -2.54457 0.00000 0.00000 0.00000 0.00001 -2.54457 D56 0.49742 0.00000 0.00000 0.00000 0.00000 0.49742 D57 1.18259 0.00000 0.00000 0.00000 0.00001 1.18260 D58 -2.05860 0.00000 0.00000 0.00000 0.00000 -2.05860 D59 -0.23421 0.00000 0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 0.00000 0.00000 0.00000 0.00000 -2.57215 D61 2.28111 -0.00000 0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D64 -0.20668 0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 -0.00000 0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 -0.00000 0.00000 0.00000 2.91833 D67 -2.84725 -0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46482 -0.00000 0.00000 0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 -0.00000 -0.00000 2.70798 D73 2.79025 -0.00000 -0.00000 -0.00000 -0.00000 2.79024 D74 -0.24871 -0.00000 -0.00000 -0.00000 -0.00000 -0.24871 D75 -0.05480 0.00000 0.00000 -0.00000 0.00000 -0.05480 D76 3.07013 0.00000 0.00000 -0.00000 0.00000 3.07013 D77 1.28102 0.00000 0.00000 -0.00000 0.00000 1.28102 D78 -1.87724 0.00000 0.00000 -0.00000 0.00000 -1.87724 D79 -2.67223 0.00000 0.00000 -0.00000 0.00000 -2.67223 D80 0.45270 0.00000 0.00000 -0.00000 0.00000 0.45270 D81 0.00751 -0.00000 -0.00000 0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13899 D83 -3.12192 0.00000 0.00000 -0.00000 0.00000 -3.12192 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95257 -0.00000 0.00000 -0.00000 -0.00000 -2.95257 D86 0.18960 0.00000 0.00000 -0.00000 -0.00000 0.18959 D87 0.19957 0.00000 0.00000 -0.00000 -0.00000 0.19957 D88 -2.94146 0.00000 0.00000 -0.00000 0.00000 -2.94146 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 -0.00000 0.00000 -0.00000 0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 -0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 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 0.000006 0.000004 NO Predicted change in Energy=-6.273470D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721781 5.243775 7.310615 2 9 0 -1.084176 8.017421 3.886557 3 9 0 3.937969 9.708419 4.055859 4 8 0 3.114101 5.633795 4.849465 5 1 0 3.284152 5.418552 3.910725 6 7 0 5.213047 7.482201 0.928348 7 7 0 4.354786 6.046527 2.436344 8 7 0 4.959652 7.083871 3.063296 9 7 0 2.065421 7.505622 8.473206 10 7 0 -0.534322 9.408710 15.377027 11 6 0 4.530812 6.334504 1.159240 12 6 0 5.460300 7.926988 2.149627 13 6 0 4.959975 7.156859 4.514403 14 6 0 3.561060 6.918548 5.052951 15 6 0 2.448733 8.030807 4.953214 16 6 0 1.090562 7.559624 4.613992 17 6 0 0.150180 8.435681 4.211071 18 6 0 0.392171 9.854496 4.357261 19 6 0 1.681675 10.263476 4.334090 20 6 0 2.691141 9.395237 4.469471 21 6 0 3.116187 7.540186 6.305733 22 6 0 2.334967 6.873602 7.367693 23 6 0 1.062577 5.467388 8.877198 24 6 0 1.343706 6.721208 9.345025 25 6 0 0.941885 7.282065 10.649766 26 6 0 0.408162 6.470606 11.658883 27 6 0 0.024725 7.012438 12.875018 28 6 0 0.177412 8.385438 13.100778 29 6 0 0.716147 9.205942 12.103707 30 6 0 1.093983 8.652878 10.890266 31 6 0 -0.216133 8.951364 14.359664 32 1 0 4.154123 5.693266 0.375767 33 1 0 5.983914 8.833309 2.413911 34 1 0 0.855413 6.507557 4.707196 35 1 0 -0.445399 10.491014 4.637717 36 1 0 3.761011 8.313049 6.711182 37 1 0 0.503636 4.675719 9.354115 38 1 0 0.298283 5.402918 11.505198 39 1 0 -0.386236 6.376957 13.651015 40 1 0 0.835043 10.268804 12.280774 41 1 0 1.511576 9.282070 10.113542 42 1 0 5.357470 8.124372 4.806943 43 1 0 5.603528 6.368732 4.913148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224049 0.000000 3 F 5.952980 5.301894 0.000000 4 O 2.854458 4.922845 4.232155 0.000000 5 H 3.745771 5.083011 4.341832 0.977998 0.000000 6 N 7.611361 6.978000 4.045145 4.816362 4.107780 7 N 5.597825 5.964046 4.025670 2.744595 1.927281 8 N 5.648848 6.170667 2.986180 2.949437 2.509726 9 N 2.566253 5.587419 5.279366 4.211291 5.163081 10 N 9.354340 11.587447 12.176208 11.763951 12.727065 11 C 6.849800 6.465181 4.486109 4.014452 3.156549 12 C 6.914619 6.771652 3.020714 4.248824 3.758901 13 C 4.686639 6.137306 2.786614 2.416452 2.488880 14 C 3.359293 4.913880 2.986576 1.375416 1.905609 15 C 3.722008 3.690445 2.416082 2.489809 2.934040 16 C 3.610175 2.338424 3.610618 2.803387 3.144935 17 C 4.718619 1.343088 3.998912 4.128310 4.360627 18 C 5.634616 2.403332 3.561582 5.046334 5.314184 19 C 5.835984 3.590958 2.340163 4.873542 5.120593 20 C 5.123123 4.060934 1.350458 3.804174 4.059296 21 C 2.868389 4.870649 3.230866 2.398968 3.203999 22 C 1.742294 5.011703 4.644787 2.913013 3.868947 23 C 1.714274 6.001477 7.035591 4.523171 5.440923 24 C 2.542552 6.113073 6.605218 4.952457 5.915561 25 C 3.989084 7.098356 7.638279 6.409275 7.373844 26 C 4.705119 8.064042 8.986041 7.374994 8.331392 27 C 6.080358 9.112194 10.017951 8.709444 9.670723 28 C 6.766174 9.307465 9.884463 9.180406 10.144522 29 C 6.299508 8.495605 8.683345 8.434125 9.384239 30 C 4.982972 7.362073 7.477402 7.048902 7.998231 31 C 8.197001 10.550437 11.135443 10.608517 11.572083 32 H 7.362774 6.720649 5.450803 4.593381 3.650786 33 H 7.418102 7.265828 2.765448 4.940105 4.603231 34 H 3.020849 2.591360 4.491315 2.425979 2.778322 35 H 6.274915 2.662881 4.490537 6.025567 6.337818 36 H 3.733392 5.616203 3.004848 3.326092 4.055622 37 H 2.445906 6.601690 8.074294 5.293799 6.157399 38 H 4.432404 8.172546 9.342232 7.230555 8.160373 39 H 6.777058 9.925870 11.039221 9.501155 10.452920 40 H 7.123180 8.900282 8.808599 9.049960 9.979019 41 H 4.920204 6.863862 6.539470 6.602159 7.519557 42 H 5.271095 6.507946 2.255730 3.352236 3.524673 43 H 4.699078 6.964012 3.829170 2.596428 2.699482 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175144 6.619204 6.149925 0.000000 10 N 15.668695 14.236184 13.682712 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806649 15.402980 12 C 1.323061 2.200114 1.340256 7.189604 14.597777 13 C 3.609666 2.432576 1.452942 4.916523 12.379609 14 C 4.478741 2.870027 2.437647 3.778854 11.382425 15 C 4.913446 3.728947 3.282255 3.579538 10.929460 16 C 5.530357 4.205565 4.195338 3.980803 11.040937 17 C 6.108848 5.151352 5.125993 4.764342 11.229154 18 C 6.373859 5.821758 5.496599 5.025731 11.067626 19 C 5.639607 5.341313 4.740247 4.988517 11.295473 20 C 4.749660 4.256193 3.530706 4.471249 11.374470 21 C 5.772041 4.328662 3.757657 2.408992 9.955198 22 C 7.079471 5.392766 5.045891 1.301639 8.877445 23 C 9.190762 7.256628 7.183430 2.307229 7.767360 24 C 9.294696 7.566484 7.257183 1.377042 6.865472 25 C 10.620209 8.979685 8.586982 2.459618 5.389694 26 C 11.800620 10.040464 9.745577 3.737152 4.831700 27 C 13.033123 11.342325 10.983101 4.876845 3.509231 28 C 13.203844 11.689787 11.194416 5.074749 2.595180 29 C 12.168897 10.801829 10.209778 4.229914 3.509902 30 C 10.843292 9.428398 8.869422 2.846413 4.832565 31 C 14.561411 13.095685 12.565199 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556624 16.150041 33 H 2.150959 3.228113 2.128696 7.337056 14.521049 34 H 5.849667 4.197014 4.458623 4.079594 11.144207 35 H 7.404754 6.902266 6.580425 5.470627 10.794076 36 H 6.019958 4.874827 4.031711 2.575207 9.733818 37 H 10.052285 8.035299 8.076489 3.350152 7.730073 38 H 11.846860 9.955580 9.788753 4.091102 5.632997 39 H 13.944167 12.180120 11.881837 5.839025 3.491787 40 H 12.482374 11.275151 10.588584 4.862775 3.493093 41 H 10.065198 8.802951 8.150293 2.480567 5.648541 42 H 3.934049 3.307954 2.069108 4.966077 12.169199 43 H 4.155830 2.792442 2.085174 5.146332 12.506296 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536847 0.000000 14 C 4.054937 3.612943 1.517824 0.000000 15 C 4.648305 4.115874 2.694936 1.576179 0.000000 16 C 5.027082 5.030175 3.891593 2.589792 1.477062 17 C 5.737470 5.718889 4.986134 3.826821 2.449091 18 C 6.304446 5.854474 5.307238 4.375572 2.812552 19 C 5.799490 4.950663 4.520049 3.903511 2.440595 20 C 4.869302 3.899445 3.187470 2.689089 1.467800 21 C 5.471858 4.787244 2.599107 1.467586 1.586037 22 C 6.607364 6.172969 3.887437 2.619800 2.679884 23 C 8.505729 8.405345 6.089171 4.793031 4.887760 24 C 8.792853 8.376993 6.049967 4.835028 4.714248 25 C 10.190601 9.648023 7.335080 6.190037 5.939857 26 C 11.280837 10.866053 8.499032 7.333468 7.180819 27 C 12.570755 12.058851 9.709657 8.584824 8.346728 28 C 12.874733 12.167448 9.904955 8.852590 8.465663 29 C 11.940611 11.100740 8.933440 7.939702 7.450661 30 C 10.577311 9.797470 7.604971 6.570282 6.121348 31 C 14.269991 13.503935 11.266832 10.247655 9.819890 32 H 1.080236 3.137226 4.463162 4.871251 5.415300 33 H 3.151148 1.079554 2.875935 4.062151 4.426011 34 H 5.111408 5.455357 4.160071 2.758439 2.217991 35 H 7.357924 6.902325 6.352154 5.383924 3.811581 36 H 5.944014 4.883074 2.756833 2.175855 2.211829 37 H 9.280393 9.329733 7.031203 5.733945 5.865829 38 H 11.216996 10.979256 8.583641 7.387444 7.379616 39 H 13.424739 12.994865 10.614513 9.476348 9.296452 40 H 12.362280 11.380565 9.328225 8.420024 7.829800 41 H 9.898659 8.991808 6.910740 5.949470 5.391930 42 H 4.146412 2.666621 1.086123 2.177527 2.913916 43 H 3.904321 3.175803 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639227 3.739882 4.070975 3.655341 2.644568 22 C 3.098715 4.144593 4.660781 4.595736 3.858134 23 C 4.749017 5.604996 6.334508 6.635178 6.124400 24 C 4.811413 5.542690 5.966632 6.145841 5.721629 25 C 6.043981 6.588962 6.820205 7.023095 6.761763 26 C 7.161153 7.707009 8.047648 8.346274 8.090310 27 C 8.347453 8.780964 8.986906 9.287744 9.134590 28 C 8.575625 8.889891 8.868671 9.090910 9.046435 29 C 7.677655 7.950304 7.780296 7.900479 7.887839 30 C 6.370779 6.749043 6.679564 6.776640 6.657974 31 C 9.930887 10.168287 10.061498 10.287636 10.318197 32 H 5.552589 6.185625 6.878983 6.532086 5.709931 33 H 5.514302 6.117217 6.007248 4.923589 3.922173 34 H 1.082048 2.112145 3.396917 3.863787 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478096 4.393597 4.389315 3.711923 2.709432 37 H 5.579440 6.380685 7.197270 7.603384 7.135739 38 H 7.264145 7.900878 8.421304 8.772889 8.435985 39 H 9.232953 9.676706 9.953545 10.304678 10.143028 40 H 8.135385 8.303583 7.946688 7.991659 8.076180 41 H 5.778332 6.116284 5.891986 5.864653 5.767124 42 H 4.308443 5.250510 5.277286 4.279116 2.972928 43 H 4.677027 5.874028 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093736 4.721154 3.028610 2.508383 1.400587 27 C 7.279503 5.973870 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794514 29 C 6.492414 5.521795 4.950471 3.765377 2.422025 30 C 5.132770 4.136953 3.768391 2.486258 1.400036 31 C 8.829586 7.727410 6.620471 5.705550 4.229765 32 H 6.297056 7.320488 9.048923 9.455300 10.881075 33 H 5.004229 6.457184 8.793354 8.604234 9.780476 34 H 2.955121 3.066156 4.302765 4.668355 5.993453 35 H 4.916763 5.316848 6.744184 6.290555 6.954613 36 H 1.085129 2.129933 4.480062 3.913368 4.952053 37 H 4.931858 3.482863 1.080094 2.211295 2.943436 38 H 6.288317 4.840448 2.737642 2.738092 2.162679 39 H 8.220294 6.865256 5.071065 4.653253 3.404501 40 H 6.953423 6.157559 5.889796 4.632796 3.404734 41 H 4.484233 3.744112 4.035089 2.678957 2.147580 42 H 2.758803 4.154202 6.486343 6.218791 7.371936 43 H 3.081958 4.118638 6.094781 6.157261 7.448079 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914075 13.229641 13.601026 12.716255 11.343652 33 H 11.051737 12.176299 12.170669 11.035415 9.787368 34 H 6.966158 8.225465 8.627766 7.874583 6.549020 35 H 8.135663 8.954029 8.743269 7.664307 6.696477 36 H 6.254273 7.324226 7.326278 6.256818 4.969231 37 H 2.922789 4.252807 5.282605 5.303616 4.304191 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612762 9.734906 9.782068 8.715184 7.447379 43 H 8.515113 9.743140 10.027319 9.145512 7.828107 31 32 33 34 35 31 C 0.000000 32 H 15.008788 0.000000 33 H 13.459404 4.166778 0.000000 34 H 10.014517 5.505073 6.080280 0.000000 35 H 9.845778 7.895454 7.002097 4.191046 0.000000 36 H 8.644327 6.866970 4.866057 3.964626 5.170752 37 H 6.622291 9.745367 9.771665 5.007318 7.547365 38 H 4.583020 11.782022 11.258130 6.909664 8.579282 39 H 2.675574 14.046868 13.148574 9.030540 9.908002 40 H 2.676266 13.178810 11.221698 8.456151 7.752757 41 H 4.596074 10.709193 8.915577 6.112041 5.939356 42 H 11.090692 5.195541 2.573252 4.784617 6.269204 43 H 11.391888 4.810910 3.530583 4.754607 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591049 2.279945 0.000000 39 H 8.313206 4.706319 2.453945 0.000000 40 H 6.588370 6.321215 4.956457 4.302971 0.000000 41 H 4.192256 4.776101 4.296115 4.955309 2.475528 42 H 2.492069 7.491974 8.824302 10.689305 8.994948 43 H 3.226169 6.971182 8.516663 10.593756 9.603694 41 42 43 41 H 0.000000 42 H 6.655160 0.000000 43 H 7.230194 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257170 0.0643487 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7246003680 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6904567215 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3243 239. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1797 1306. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001328 -0.000000277 -0.000000127 2 9 -0.000000222 -0.000001741 -0.000000028 3 9 -0.000001161 0.000001175 0.000000151 4 8 0.000001176 0.000000669 -0.000000076 5 1 0.000001285 0.000000781 -0.000000081 6 7 0.000000127 0.000002039 0.000000028 7 7 0.000001008 0.000001445 -0.000000057 8 7 0.000000366 0.000001800 0.000000059 9 7 0.000000036 -0.000000125 -0.000000030 10 7 -0.000001147 -0.000001905 0.000000122 11 6 0.000000767 0.000001606 -0.000000042 12 6 -0.000000217 0.000002117 0.000000026 13 6 0.000000269 0.000001738 -0.000000014 14 6 0.000000358 0.000000827 0.000000020 15 6 -0.000000285 0.000000322 -0.000000042 16 6 0.000000069 -0.000000507 0.000000031 17 6 -0.000000425 -0.000001045 0.000000033 18 6 -0.000001301 -0.000000967 0.000000087 19 6 -0.000001490 -0.000000057 0.000000086 20 6 -0.000001057 0.000000282 0.000000109 21 6 0.000000077 0.000000563 -0.000000004 22 6 0.000000413 0.000000073 0.000000004 23 6 0.000001218 -0.000000742 -0.000000129 24 6 0.000000474 -0.000000560 -0.000000058 25 6 0.000000122 -0.000000870 -0.000000030 26 6 0.000000580 -0.000001230 -0.000000054 27 6 0.000000274 -0.000001387 -0.000000005 28 6 -0.000000536 -0.000001388 0.000000080 29 6 -0.000001034 -0.000001114 0.000000145 30 6 -0.000000666 -0.000000776 0.000000051 31 6 -0.000000807 -0.000001813 -0.000000191 32 1 0.000001176 0.000001435 -0.000000062 33 1 -0.000000685 0.000002409 0.000000104 34 1 0.000000651 -0.000000628 -0.000000058 35 1 -0.000001652 -0.000001397 0.000000068 36 1 -0.000000424 0.000000919 0.000000050 37 1 0.000001653 -0.000001067 -0.000000143 38 1 0.000001216 -0.000001288 -0.000000122 39 1 0.000000639 -0.000001768 -0.000000097 40 1 -0.000001598 -0.000001027 0.000000097 41 1 -0.000001008 -0.000000519 0.000000053 42 1 -0.000000295 0.000001932 0.000000060 43 1 0.000000728 0.000002066 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002409 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 0.000000183 RMS 0.000000032 Search for a local minimum. Step number 153 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= -2.09D-11 DEPred=-6.27D-12 R= 3.33D+00 Trust test= 3.33D+00 RLast= 2.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.79238119D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38950850D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 -0.00000 0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05247 -0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 0.00000 0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 0.00000 0.00000 0.00000 2.97855 R22 2.77334 -0.00000 0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99718 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58414 R35 2.04108 0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 0.00000 0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 -0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86616 A3 1.79420 -0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 -0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 -0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 -0.00000 0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 0.00000 0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 0.00000 0.00000 -0.00000 -0.00000 2.00804 A24 2.11435 -0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11270 A26 2.02454 0.00000 0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09335 -0.00000 0.00000 -0.00000 -0.00000 2.09335 A31 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 -0.00000 0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 0.00000 -0.00000 -0.00000 2.05894 A42 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 0.00000 -0.00000 -0.00000 2.02696 A46 2.12946 0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 0.00000 0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 -0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 -0.00000 0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 0.00000 0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 -0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 -0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 0.00000 0.00000 0.00000 3.12292 D5 -0.84933 0.00000 0.00000 0.00001 0.00001 -0.84932 D6 1.68033 -0.00000 0.00000 0.00001 0.00001 1.68034 D7 2.90252 0.00000 0.00000 0.00001 0.00001 2.90252 D8 -0.00796 0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 -0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D13 3.11801 0.00000 0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01967 -0.00000 0.00000 0.00001 0.00001 0.01967 D20 -0.84168 -0.00000 0.00000 -0.00002 -0.00002 -0.84169 D21 -2.99533 -0.00000 0.00000 -0.00002 -0.00002 -2.99535 D22 1.21491 -0.00000 0.00000 -0.00002 -0.00002 1.21489 D23 2.27160 -0.00000 0.00000 -0.00003 -0.00003 2.27157 D24 0.11794 -0.00000 0.00000 -0.00003 -0.00003 0.11792 D25 -1.95500 -0.00000 0.00000 -0.00003 -0.00003 -1.95503 D26 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13483 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D30 1.17677 -0.00000 0.00000 0.00000 0.00000 1.17677 D31 -1.31006 -0.00000 0.00000 0.00000 0.00000 -1.31005 D32 -2.61582 0.00000 0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 -0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 0.00000 0.00000 0.80094 D35 -0.50483 -0.00000 0.00000 0.00000 0.00000 -0.50482 D36 -0.89807 -0.00000 0.00000 0.00000 0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 0.00000 0.00000 2.89829 D38 1.59253 0.00000 0.00000 0.00000 0.00000 1.59253 D39 -0.03307 -0.00000 0.00000 -0.00000 -0.00000 -0.03307 D40 -2.58384 -0.00000 0.00000 -0.00000 -0.00000 -2.58385 D41 2.44362 -0.00000 0.00000 -0.00001 -0.00001 2.44361 D42 -0.10716 -0.00000 0.00000 -0.00001 -0.00001 -0.10716 D43 0.08074 -0.00000 0.00000 0.00000 0.00000 0.08075 D44 2.67714 -0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 0.00000 0.00000 0.19780 D47 -2.87880 0.00000 0.00000 0.00001 0.00001 -2.87879 D48 0.27920 0.00000 0.00000 0.00001 0.00001 0.27921 D49 -0.25760 0.00000 0.00000 0.00001 0.00001 -0.25759 D50 2.90040 0.00000 0.00000 0.00001 0.00001 2.90040 D51 2.30481 0.00000 0.00000 0.00001 0.00001 2.30482 D52 -0.82038 0.00000 0.00000 0.00001 0.00001 -0.82037 D53 0.02712 -0.00000 0.00000 -0.00002 -0.00002 0.02711 D54 3.06911 -0.00000 0.00000 -0.00001 -0.00001 3.06910 D55 -2.54457 -0.00000 0.00000 -0.00002 -0.00002 -2.54458 D56 0.49742 -0.00000 0.00000 -0.00001 -0.00001 0.49741 D57 1.18260 -0.00000 0.00000 -0.00002 -0.00002 1.18258 D58 -2.05860 -0.00000 0.00000 -0.00001 -0.00001 -2.05861 D59 -0.23421 -0.00000 0.00000 -0.00000 -0.00000 -0.23422 D60 -2.57215 -0.00000 0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 0.00000 0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 0.00000 0.00000 0.00000 -0.05682 D63 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 0.00000 -0.00000 -0.00000 -0.20669 D65 -0.02878 -0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 0.00000 0.00000 -0.00000 -0.00000 -2.84725 D68 0.46482 -0.00000 0.00000 -0.00001 -0.00001 0.46481 D69 0.48524 -0.00000 0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 0.00000 -0.00001 -0.00001 -2.48589 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00000 0.00000 2.70799 D73 2.79024 0.00000 0.00000 0.00001 0.00001 2.79025 D74 -0.24871 0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05480 -0.00000 0.00000 -0.00002 -0.00002 -0.05481 D76 3.07013 -0.00000 0.00000 -0.00002 -0.00002 3.07011 D77 1.28102 -0.00000 0.00000 -0.00001 -0.00001 1.28100 D78 -1.87724 -0.00000 0.00000 -0.00001 -0.00001 -1.87726 D79 -2.67223 -0.00000 0.00000 -0.00002 -0.00002 -2.67224 D80 0.45270 -0.00000 0.00000 -0.00002 -0.00002 0.45268 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D83 -3.12192 -0.00000 0.00000 -0.00000 -0.00000 -3.12192 D84 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00956 D85 -2.95257 0.00000 0.00000 -0.00001 -0.00001 -2.95258 D86 0.18959 0.00000 0.00000 -0.00001 -0.00001 0.18958 D87 0.19957 -0.00000 0.00000 -0.00001 -0.00001 0.19955 D88 -2.94146 -0.00000 0.00000 -0.00001 -0.00001 -2.94147 D89 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 0.00000 -0.00000 -0.00000 0.02178 D91 0.00896 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D92 -3.12037 0.00000 0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00635 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 -0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-9.148833D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721754 5.243787 7.310608 2 9 0 -1.084168 8.017401 3.886499 3 9 0 3.937970 9.708428 4.055885 4 8 0 3.114102 5.633798 4.849471 5 1 0 3.284166 5.418549 3.910735 6 7 0 5.213041 7.482207 0.928359 7 7 0 4.354812 6.046516 2.436358 8 7 0 4.959656 7.083875 3.063308 9 7 0 2.065410 7.505626 8.473207 10 7 0 -0.534275 9.408696 15.377054 11 6 0 4.530831 6.334494 1.159253 12 6 0 5.460282 7.927002 2.149636 13 6 0 4.959974 7.156866 4.514415 14 6 0 3.561056 6.918553 5.052957 15 6 0 2.448724 8.030809 4.953207 16 6 0 1.090561 7.559618 4.613972 17 6 0 0.150181 8.435669 4.211028 18 6 0 0.392164 9.854485 4.357211 19 6 0 1.681666 10.263475 4.334060 20 6 0 2.691133 9.395238 4.469465 21 6 0 3.116172 7.540193 6.305733 22 6 0 2.334950 6.873609 7.367691 23 6 0 1.062553 5.467397 8.877193 24 6 0 1.343693 6.721213 9.345025 25 6 0 0.941882 7.282067 10.649770 26 6 0 0.408145 6.470609 11.658882 27 6 0 0.024720 7.012436 12.875022 28 6 0 0.177434 8.385431 13.100794 29 6 0 0.716181 9.205935 12.103729 30 6 0 1.094004 8.652874 10.890282 31 6 0 -0.216098 8.951354 14.359686 32 1 0 4.154156 5.693246 0.375783 33 1 0 5.983876 8.833336 2.413919 34 1 0 0.855414 6.507551 4.707180 35 1 0 -0.445415 10.491001 4.637643 36 1 0 3.760989 8.313061 6.711183 37 1 0 0.503610 4.675730 9.354107 38 1 0 0.298246 5.402924 11.505188 39 1 0 -0.386250 6.376955 13.651014 40 1 0 0.835096 10.268792 12.280806 41 1 0 1.511607 9.282066 10.113563 42 1 0 5.357466 8.124380 4.806955 43 1 0 5.603526 6.368741 4.913164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224046 0.000000 3 F 5.952970 5.301899 0.000000 4 O 2.854458 4.922839 4.232156 0.000000 5 H 3.745771 5.083007 4.341843 0.977998 0.000000 6 N 7.611354 6.977955 4.045156 4.816355 4.107775 7 N 5.597828 5.964042 4.025696 2.744597 1.927282 8 N 5.648848 6.170650 2.986191 2.949436 2.509724 9 N 2.566253 5.587455 5.279351 4.211289 5.163081 10 N 9.354341 11.587534 12.176193 11.763949 12.727067 11 C 6.849797 6.465157 4.486133 4.014449 3.156546 12 C 6.914612 6.771609 3.020712 4.248818 3.758895 13 C 4.686644 6.137299 2.786613 2.416452 2.488877 14 C 3.359295 4.913878 2.986573 1.375416 1.905611 15 C 3.722004 3.690443 2.416080 2.489809 2.934044 16 C 3.610170 2.338424 3.610621 2.803384 3.144936 17 C 4.718617 1.343088 3.998915 4.128306 4.360625 18 C 5.634616 2.403331 3.561583 5.046331 5.314183 19 C 5.835984 3.590960 2.340163 4.873543 5.120597 20 C 5.123118 4.060933 1.350459 3.804174 4.059301 21 C 2.868389 4.870654 3.230853 2.398967 3.203999 22 C 1.742294 5.011718 4.644774 2.913012 3.868947 23 C 1.714274 6.001496 7.035579 4.523171 5.440923 24 C 2.542552 6.113110 6.605204 4.952456 5.915562 25 C 3.989084 7.098410 7.638265 6.409274 7.373845 26 C 4.705119 8.064087 8.986028 7.374993 8.331392 27 C 6.080358 9.112252 10.017937 8.709442 9.670724 28 C 6.766174 9.307541 9.884449 9.180405 10.144523 29 C 6.299509 8.495690 8.683330 8.434124 9.384242 30 C 4.982972 7.362149 7.477387 7.048901 7.998234 31 C 8.197001 10.550520 11.135428 10.608515 11.572084 32 H 7.362771 6.720629 5.450833 4.593380 3.650785 33 H 7.418093 7.265775 2.765425 4.940097 4.603224 34 H 3.020841 2.591359 4.491319 2.425976 2.778324 35 H 6.274920 2.662878 4.490537 6.025566 6.337818 36 H 3.733394 5.616209 3.004826 3.326091 4.055622 37 H 2.445906 6.601708 8.074283 5.293799 6.157399 38 H 4.432403 8.172575 9.342219 7.230554 8.160371 39 H 6.777057 9.925921 11.039207 9.501153 10.452920 40 H 7.123181 8.900378 8.808584 9.049960 9.979022 41 H 4.920205 6.863946 6.539456 6.602159 7.519561 42 H 5.271100 6.507944 2.255723 3.352236 3.524671 43 H 4.699086 6.964005 3.829166 2.596426 2.699474 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175137 6.619208 6.149923 0.000000 10 N 15.668688 14.236188 13.682705 7.618605 0.000000 11 C 1.354978 1.320950 2.090666 7.806649 15.402982 12 C 1.323061 2.200114 1.340256 7.189594 14.597764 13 C 3.609666 2.432575 1.452942 4.916520 12.379597 14 C 4.478735 2.870032 2.437646 3.778852 11.382422 15 C 4.913432 3.728957 3.282253 3.579546 10.929476 16 C 5.530332 4.205569 4.195329 3.980822 11.040975 17 C 6.108809 5.151352 5.125979 4.764373 11.229221 18 C 6.373820 5.821759 5.496586 5.025765 11.067699 19 C 5.639580 5.341322 4.740242 4.988540 11.295519 20 C 4.749647 4.256206 3.530705 4.471254 11.374486 21 C 5.772034 4.328667 3.757656 2.408992 9.955196 22 C 7.079463 5.392770 5.045890 1.301639 8.877444 23 C 9.190754 7.256631 7.183430 2.307229 7.767361 24 C 9.294688 7.566488 7.257182 1.377042 6.865472 25 C 10.620202 8.979689 8.586979 2.459618 5.389694 26 C 11.800613 10.040467 9.745575 3.737153 4.831699 27 C 13.033116 11.342328 10.983097 4.876846 3.509231 28 C 13.203837 11.689791 11.194411 5.074748 2.595180 29 C 12.168890 10.801835 10.209772 4.229913 3.509901 30 C 10.843285 9.428404 8.869417 2.846411 4.832565 31 C 14.561404 13.095688 12.565193 6.476576 1.159929 32 H 2.151036 2.100246 3.131369 8.556627 16.150049 33 H 2.150959 3.228113 2.128696 7.337041 14.521027 34 H 5.849645 4.197019 4.458617 4.079609 11.144240 35 H 7.404711 6.902266 6.580413 5.470673 10.794176 36 H 6.019952 4.874831 4.031711 2.575203 9.733809 37 H 10.052278 8.035302 8.076489 3.350153 7.730075 38 H 11.846853 9.955582 9.788752 4.091104 5.632996 39 H 13.944160 12.180122 11.881834 5.839026 3.491787 40 H 12.482368 11.275157 10.588577 4.862773 3.493093 41 H 10.065192 8.802958 8.150288 2.480565 5.648540 42 H 3.934051 3.307954 2.069108 4.966074 12.169185 43 H 4.155834 2.792433 2.085174 5.146327 12.506276 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536848 0.000000 14 C 4.054937 3.612935 1.517824 0.000000 15 C 4.648305 4.115856 2.694938 1.576181 0.000000 16 C 5.027073 5.030147 3.891590 2.589791 1.477061 17 C 5.737452 5.718850 4.986129 3.826820 2.449090 18 C 6.304429 5.854434 5.307235 4.375573 2.812551 19 C 5.799485 4.950631 4.520049 3.903514 2.440598 20 C 4.869306 3.899425 3.187471 2.689089 1.467799 21 C 5.471857 4.787234 2.599108 1.467585 1.586038 22 C 6.607362 6.172960 3.887437 2.619800 2.679886 23 C 8.505727 8.405337 6.089172 4.793031 4.887762 24 C 8.792852 8.376983 6.049965 4.835027 4.714255 25 C 10.190602 9.648013 7.335075 6.190035 5.939867 26 C 11.280836 10.866044 8.499029 7.333467 7.180826 27 C 12.570755 12.058842 9.709652 8.584823 8.346738 28 C 12.874735 12.167436 9.904946 8.852588 8.465677 29 C 11.940615 11.100727 8.933429 7.939699 7.450677 30 C 10.577315 9.797457 7.604962 6.570280 6.121363 31 C 14.269993 13.503922 11.266821 10.247653 9.819905 32 H 1.080236 3.137226 4.463161 4.871253 5.415304 33 H 3.151148 1.079553 2.875937 4.062139 4.425984 34 H 5.111401 5.455335 4.160069 2.758438 2.217990 35 H 7.357905 6.902284 6.352154 5.383928 3.811583 36 H 5.944014 4.883067 2.756835 2.175854 2.211828 37 H 9.280390 9.329725 7.031205 5.733945 5.865829 38 H 11.216994 10.979250 8.583642 7.387445 7.379619 39 H 13.424737 12.994856 10.614510 9.476347 9.296460 40 H 12.362285 11.380550 9.328211 8.420021 7.829819 41 H 9.898664 8.991794 6.910728 5.949468 5.391948 42 H 4.146414 2.666622 1.086123 2.177527 2.913919 43 H 3.904317 3.175812 1.092841 2.119792 3.566069 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446707 0.000000 19 C 2.781833 2.387772 1.353006 0.000000 20 C 2.439716 2.728369 2.347076 1.338354 0.000000 21 C 2.639230 3.739888 4.070983 3.655347 2.644566 22 C 3.098723 4.144606 4.660797 4.595746 3.858133 23 C 4.749024 5.605011 6.334524 6.635188 6.124399 24 C 4.811431 5.542720 5.966665 6.145861 5.721633 25 C 6.044006 6.589005 6.820251 7.023124 6.761771 26 C 7.161173 7.707044 8.047687 8.346299 8.090315 27 C 8.347477 8.781009 8.986955 9.287774 9.134598 28 C 8.575659 8.889949 8.868736 9.090951 9.046448 29 C 7.677694 7.950371 7.780370 7.900526 7.887855 30 C 6.370816 6.749105 6.679631 6.776683 6.657989 31 C 9.930923 10.168350 10.061568 10.287680 10.318212 32 H 5.552586 6.185613 6.878973 6.532087 5.709940 33 H 5.514265 6.117167 6.007194 4.923541 3.922138 34 H 1.082048 2.112145 3.396917 3.863790 3.430030 35 H 3.309499 2.182000 1.088730 2.160649 3.326697 36 H 3.478097 4.393602 4.389323 3.711928 2.709428 37 H 5.579446 6.380699 7.197284 7.603393 7.135737 38 H 7.264155 7.900900 8.421329 8.772906 8.435987 39 H 9.232974 9.676745 9.953588 10.304705 10.143035 40 H 8.135431 8.303659 7.946773 7.991713 8.076200 41 H 5.778375 6.116354 5.892064 5.864703 5.767143 42 H 4.308443 5.250509 5.277287 4.279119 2.972930 43 H 4.677025 5.874024 6.294266 5.557454 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093736 4.721155 3.028610 2.508383 1.400587 27 C 7.279503 5.973870 4.409862 3.779600 2.421906 28 C 7.451407 6.309433 5.209335 4.270314 2.794514 29 C 6.492412 5.521795 4.950473 3.765377 2.422025 30 C 5.132769 4.136953 3.768393 2.486258 1.400036 31 C 8.829584 7.727410 6.620471 5.705550 4.229765 32 H 6.297057 7.320488 9.048922 9.455301 10.881079 33 H 5.004215 6.457171 8.793342 8.604220 9.780460 34 H 2.955122 3.066161 4.302770 4.668369 5.993474 35 H 4.916777 5.316870 6.744208 6.290600 6.954677 36 H 1.085129 2.129933 4.480062 3.913365 4.952049 37 H 4.931858 3.482863 1.080094 2.211295 2.943437 38 H 6.288319 4.840450 2.737641 2.738092 2.162679 39 H 8.220295 6.865256 5.071065 4.653253 3.404501 40 H 6.953421 6.157558 5.889798 4.632796 3.404733 41 H 4.484230 3.744111 4.035091 2.678957 2.147580 42 H 2.758806 4.154203 6.486345 6.218789 7.371931 43 H 3.081960 4.118639 6.094783 6.157257 7.448070 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914076 13.229644 13.601033 12.716265 11.343660 33 H 11.051724 12.176284 12.170649 11.035392 9.787347 34 H 6.966173 8.225485 8.627795 7.874618 6.549053 35 H 8.135719 8.954097 8.743357 7.664408 6.696568 36 H 6.254272 7.324223 7.326270 6.256807 4.969220 37 H 2.922788 4.252808 5.282607 5.303619 4.304193 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392273 2.144589 1.083313 42 H 8.612760 9.734901 9.782057 8.715171 7.447368 43 H 8.515108 9.743131 10.027303 9.145493 7.828090 31 32 33 34 35 31 C 0.000000 32 H 15.008796 0.000000 33 H 13.459382 4.166778 0.000000 34 H 10.014549 5.505070 6.080250 0.000000 35 H 9.845874 7.895439 7.002042 4.191046 0.000000 36 H 8.644318 6.866972 4.866045 3.964626 5.170767 37 H 6.622293 9.745365 9.771654 5.007322 7.547388 38 H 4.583019 11.782019 11.258121 6.909670 8.579320 39 H 2.675574 14.046869 13.148560 9.030557 9.908064 40 H 2.676266 13.178822 11.221673 8.456191 7.752872 41 H 4.596074 10.709205 8.915553 6.112078 5.939458 42 H 11.090680 5.195542 2.573253 4.784617 6.269210 43 H 11.391870 4.810904 3.530597 4.754604 7.325205 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591052 2.279941 0.000000 39 H 8.313204 4.706318 2.453945 0.000000 40 H 6.588356 6.321218 4.956457 4.302970 0.000000 41 H 4.192241 4.776104 4.296115 4.955309 2.475528 42 H 2.492072 7.491976 8.824304 10.689301 8.994931 43 H 3.226173 6.971185 8.516665 10.593749 9.603670 41 42 43 41 H 0.000000 42 H 6.655145 0.000000 43 H 7.230174 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257161 0.0643486 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7239981210 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6898544874 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1689 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2500 1723. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001288 -0.000000348 -0.000000156 2 9 -0.000000056 -0.000001687 0.000000060 3 9 -0.000001103 0.000001086 -0.000000063 4 8 0.000001231 0.000000684 -0.000000032 5 1 0.000001288 0.000000871 -0.000000084 6 7 0.000000041 0.000002101 0.000000118 7 7 0.000000783 0.000001430 -0.000000089 8 7 0.000000097 0.000001805 -0.000000029 9 7 -0.000000055 -0.000000128 0.000000110 10 7 -0.000001177 -0.000001966 -0.000000121 11 6 0.000000791 0.000001652 0.000000088 12 6 0.000000310 0.000001959 -0.000000055 13 6 0.000000201 0.000001759 0.000000046 14 6 0.000000258 0.000000548 -0.000000192 15 6 0.000000207 0.000000326 0.000000279 16 6 -0.000000164 -0.000000561 -0.000000130 17 6 -0.000000728 -0.000001104 -0.000000065 18 6 -0.000000928 -0.000000577 0.000000132 19 6 -0.000001776 -0.000000639 0.000000189 20 6 -0.000001185 0.000000878 0.000000015 21 6 0.000000022 0.000000668 -0.000000124 22 6 0.000000419 0.000000015 0.000000068 23 6 0.000001381 -0.000000652 -0.000000051 24 6 0.000000379 -0.000000568 -0.000000083 25 6 0.000000162 -0.000000850 -0.000000029 26 6 0.000000721 -0.000001174 -0.000000159 27 6 0.000000272 -0.000001668 -0.000000101 28 6 -0.000000534 -0.000001494 -0.000000129 29 6 -0.000000940 -0.000000977 -0.000000133 30 6 -0.000000689 -0.000000928 -0.000000033 31 6 -0.000000947 -0.000001519 0.000000571 32 1 0.000001116 0.000001460 -0.000000073 33 1 -0.000000610 0.000002404 0.000000104 34 1 0.000000636 -0.000000786 -0.000000073 35 1 -0.000001646 -0.000001448 0.000000183 36 1 -0.000000363 0.000000941 0.000000118 37 1 0.000001649 -0.000001047 -0.000000156 38 1 0.000001252 -0.000001290 -0.000000106 39 1 0.000000621 -0.000001767 -0.000000025 40 1 -0.000001667 -0.000000956 0.000000127 41 1 -0.000001037 -0.000000520 0.000000065 42 1 -0.000000294 0.000002008 0.000000060 43 1 0.000000777 0.000002058 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002404 RMS 0.000000909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000125 Search for a local minimum. Step number 154 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= 3.77D-11 DEPred=-9.15D-12 R=-4.13D+00 Trust test=-4.13D+00 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-3.91830286D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10337 0.89663 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 -0.00000 0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 -0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 -0.00000 0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 -0.00000 0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 -0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 0.00000 0.00000 2.86827 R19 2.05247 0.00000 0.00000 -0.00000 0.00000 2.05247 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 -0.00000 0.00000 -0.00000 2.97855 R22 2.77333 0.00000 0.00000 -0.00000 0.00000 2.77333 R23 2.79124 0.00000 0.00000 -0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 -0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 0.00000 -0.00000 2.99718 R26 2.54527 0.00000 -0.00000 0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 -0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 0.00000 0.00000 -0.00000 0.00000 2.05060 R34 2.58414 -0.00000 -0.00000 0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 -0.00000 0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 0.00000 0.00000 -0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 -0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 -0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 -0.00000 0.00000 2.04856 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 -0.00000 -0.00000 1.55417 A2 1.86616 -0.00000 -0.00000 0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 0.00000 0.00000 1.79365 A5 1.91029 0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 0.00000 -0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 0.00000 0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 -0.00000 0.00000 0.00000 2.21286 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 -0.00000 0.00000 -0.00000 0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 -0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 -0.00000 0.00000 1.87555 A20 1.90564 0.00000 -0.00000 0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 -0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 0.00000 -0.00000 -0.00000 -0.00000 2.11434 A25 2.11270 0.00000 -0.00000 0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 0.00000 -0.00000 2.07616 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A31 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09809 A32 2.08312 0.00000 -0.00000 0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 -0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 -0.00000 0.00000 2.10759 A35 2.07551 0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 0.00000 -0.00000 2.08388 A37 2.04220 0.00000 -0.00000 0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 -0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 -0.00000 0.00000 2.11885 A41 2.05894 0.00000 0.00000 -0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 -0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 -0.00000 -0.00000 -0.00000 -0.00000 2.12946 A47 1.92664 0.00000 0.00000 -0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 -0.00000 0.00000 2.09550 A52 1.93177 0.00000 -0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A61 2.10750 0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 0.00000 0.00000 2.08860 A65 2.09908 0.00000 0.00000 -0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 0.00000 0.00000 2.09702 A68 2.09245 0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12292 -0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84932 -0.00000 -0.00001 0.00001 -0.00000 -0.84932 D6 1.68034 0.00000 -0.00001 0.00000 -0.00000 1.68034 D7 2.90252 -0.00000 -0.00001 0.00000 -0.00000 2.90252 D8 -0.00796 0.00000 0.00000 -0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 -0.00000 0.00000 -3.13234 D12 -0.00073 -0.00000 -0.00000 0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 -0.00000 0.00000 3.11801 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 -0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 -0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 -0.00001 0.00000 -0.00000 0.01967 D20 -0.84169 0.00000 0.00002 -0.00001 0.00001 -0.84169 D21 -2.99535 0.00000 0.00002 -0.00001 0.00001 -2.99534 D22 1.21489 0.00000 0.00002 -0.00001 0.00001 1.21490 D23 2.27157 0.00000 0.00002 -0.00001 0.00001 2.27159 D24 0.11792 0.00000 0.00002 -0.00001 0.00001 0.11793 D25 -1.95503 0.00000 0.00002 -0.00001 0.00001 -1.95501 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 -0.00000 0.00000 -3.13483 D30 1.17677 0.00000 -0.00000 -0.00000 -0.00000 1.17677 D31 -1.31005 0.00000 -0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61581 -0.00000 -0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 0.00000 -0.00000 -0.00000 -0.00000 -2.99542 D34 0.80094 0.00000 -0.00000 -0.00000 -0.00000 0.80093 D35 -0.50482 0.00000 -0.00000 0.00000 -0.00000 -0.50483 D36 -0.89807 0.00000 -0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 0.00000 -0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 0.00000 -0.00000 0.00000 -0.00000 1.59253 D39 -0.03307 0.00000 0.00000 -0.00000 0.00000 -0.03307 D40 -2.58385 0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44361 0.00000 0.00001 -0.00000 0.00001 2.44362 D42 -0.10716 0.00000 0.00001 -0.00000 0.00001 -0.10716 D43 0.08075 0.00000 -0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 0.00000 -0.00000 0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87879 -0.00000 -0.00001 0.00001 -0.00000 -2.87879 D48 0.27921 -0.00000 -0.00001 0.00000 -0.00000 0.27921 D49 -0.25759 -0.00000 -0.00001 0.00000 -0.00000 -0.25759 D50 2.90040 0.00000 -0.00001 0.00000 -0.00000 2.90040 D51 2.30482 -0.00000 -0.00001 0.00001 -0.00000 2.30482 D52 -0.82037 -0.00000 -0.00001 0.00001 -0.00000 -0.82037 D53 0.02711 0.00000 0.00001 -0.00001 0.00001 0.02711 D54 3.06910 0.00000 0.00001 -0.00001 0.00000 3.06910 D55 -2.54458 0.00000 0.00001 -0.00001 0.00001 -2.54458 D56 0.49741 0.00000 0.00001 -0.00001 0.00000 0.49741 D57 1.18258 0.00000 0.00002 -0.00001 0.00001 1.18259 D58 -2.05861 0.00000 0.00001 -0.00001 0.00001 -2.05860 D59 -0.23422 0.00000 0.00000 -0.00000 0.00000 -0.23422 D60 -2.57215 0.00000 0.00000 -0.00000 0.00000 -2.57215 D61 2.28111 0.00000 0.00000 -0.00000 0.00000 2.28111 D62 -0.05682 0.00000 -0.00000 0.00000 0.00000 -0.05682 D63 3.12939 0.00000 0.00000 -0.00000 0.00000 3.12939 D64 -0.20669 0.00000 0.00000 -0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 -0.00000 0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84725 0.00000 0.00000 -0.00000 0.00000 -2.84725 D68 0.46481 0.00000 0.00001 -0.00000 0.00000 0.46481 D69 0.48524 0.00000 0.00000 -0.00000 0.00000 0.48524 D70 -2.48589 0.00000 0.00000 -0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 0.00000 -0.00000 -0.25182 D72 2.70799 -0.00000 -0.00000 0.00000 -0.00000 2.70798 D73 2.79025 -0.00000 -0.00001 0.00000 -0.00000 2.79025 D74 -0.24871 -0.00000 -0.00000 0.00000 -0.00000 -0.24871 D75 -0.05481 0.00000 0.00002 0.00000 0.00002 -0.05479 D76 3.07011 0.00000 0.00002 0.00000 0.00002 3.07013 D77 1.28100 0.00000 0.00001 0.00001 0.00002 1.28102 D78 -1.87726 0.00000 0.00001 0.00000 0.00002 -1.87724 D79 -2.67224 0.00000 0.00001 0.00000 0.00002 -2.67223 D80 0.45268 0.00000 0.00001 0.00000 0.00002 0.45270 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 -0.00000 0.00000 -0.00000 3.13899 D83 -3.12192 0.00000 0.00000 0.00000 0.00000 -3.12192 D84 0.00956 -0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95258 0.00000 0.00001 0.00001 0.00002 -2.95256 D86 0.18958 0.00000 0.00001 0.00001 0.00002 0.18960 D87 0.19955 0.00000 0.00001 0.00001 0.00002 0.19957 D88 -2.94147 0.00000 0.00001 0.00001 0.00002 -2.94145 D89 -3.13207 0.00000 0.00000 -0.00000 0.00000 -3.13207 D90 0.02178 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00895 0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 0.00000 -0.00000 3.13406 D94 -0.00635 -0.00000 -0.00000 0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 0.00000 0.00000 -3.14019 D99 3.12471 0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 0.00000 0.00000 -0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-7.265455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721780 5.243775 7.310615 2 9 0 -1.084170 8.017428 3.886546 3 9 0 3.937978 9.708422 4.055877 4 8 0 3.114098 5.633796 4.849464 5 1 0 3.284153 5.418551 3.910725 6 7 0 5.213036 7.482202 0.928348 7 7 0 4.354792 6.046520 2.436346 8 7 0 4.959651 7.083869 3.063297 9 7 0 2.065419 7.505622 8.473206 10 7 0 -0.534318 9.408707 15.377030 11 6 0 4.530812 6.334498 1.159242 12 6 0 5.460287 7.926991 2.149626 13 6 0 4.959975 7.156856 4.514404 14 6 0 3.561059 6.918547 5.052953 15 6 0 2.448734 8.030810 4.953216 16 6 0 1.090564 7.559629 4.613992 17 6 0 0.150185 8.435687 4.211064 18 6 0 0.392177 9.854501 4.357250 19 6 0 1.681682 10.263482 4.334086 20 6 0 2.691146 9.395239 4.469475 21 6 0 3.116188 7.540185 6.305734 22 6 0 2.334965 6.873601 7.367693 23 6 0 1.062575 5.467387 8.877198 24 6 0 1.343704 6.721208 9.345025 25 6 0 0.941883 7.282065 10.649766 26 6 0 0.408170 6.470604 11.658887 27 6 0 0.024734 7.012435 12.875022 28 6 0 0.177413 8.385436 13.100779 29 6 0 0.716138 9.205943 12.103705 30 6 0 1.093972 8.652878 10.890263 31 6 0 -0.216131 8.951362 14.359666 32 1 0 4.154127 5.693257 0.375770 33 1 0 5.983893 8.833317 2.413910 34 1 0 0.855412 6.507563 4.707198 35 1 0 -0.445393 10.491021 4.637697 36 1 0 3.761013 8.313046 6.711185 37 1 0 0.503634 4.675719 9.354114 38 1 0 0.298298 5.402915 11.505204 39 1 0 -0.386219 6.376952 13.651022 40 1 0 0.835027 10.268805 12.280770 41 1 0 1.511558 9.282072 10.113536 42 1 0 5.357472 8.124368 4.806945 43 1 0 5.603527 6.368728 4.913148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224056 0.000000 3 F 5.952977 5.301897 0.000000 4 O 2.854458 4.922841 4.232155 0.000000 5 H 3.745772 5.083010 4.341837 0.977998 0.000000 6 N 7.611357 6.977980 4.045153 4.816357 4.107776 7 N 5.597826 5.964048 4.025685 2.744595 1.927280 8 N 5.648846 6.170660 2.986186 2.949436 2.509724 9 N 2.566253 5.587424 5.279357 4.211290 5.163081 10 N 9.354340 11.587459 12.176197 11.763951 12.727066 11 C 6.849798 6.465173 4.486124 4.014449 3.156546 12 C 6.914614 6.771631 3.020713 4.248820 3.758897 13 C 4.686639 6.137302 2.786613 2.416452 2.488878 14 C 3.359293 4.913878 2.986575 1.375416 1.905610 15 C 3.722010 3.690444 2.416081 2.489810 2.934044 16 C 3.610178 2.338424 3.610619 2.803386 3.144938 17 C 4.718626 1.343088 3.998914 4.128308 4.360627 18 C 5.634625 2.403331 3.561582 5.046333 5.314185 19 C 5.835991 3.590959 2.340163 4.873543 5.120596 20 C 5.123124 4.060934 1.350459 3.804174 4.059299 21 C 2.868389 4.870651 3.230860 2.398968 3.203999 22 C 1.742294 5.011708 4.644781 2.913013 3.868948 23 C 1.714274 6.001486 7.035585 4.523171 5.440923 24 C 2.542552 6.113080 6.605210 4.952457 5.915562 25 C 3.989084 7.098365 7.638270 6.409275 7.373844 26 C 4.705119 8.064058 8.986033 7.374994 8.331393 27 C 6.080358 9.112211 10.017942 8.709443 9.670724 28 C 6.766174 9.307476 9.884453 9.180406 10.144522 29 C 6.299508 8.495609 8.683334 8.434125 9.384240 30 C 4.982972 7.362075 7.477391 7.048902 7.998232 31 C 8.197001 10.550449 11.135432 10.608516 11.572083 32 H 7.362773 6.720645 5.450821 4.593379 3.650784 33 H 7.418096 7.265801 2.765435 4.940100 4.603225 34 H 3.020849 2.591359 4.491318 2.425978 2.778326 35 H 6.274928 2.662879 4.490537 6.025567 6.337820 36 H 3.733391 5.616206 3.004838 3.326091 4.055622 37 H 2.445906 6.601700 8.074289 5.293799 6.157400 38 H 4.432404 8.172567 9.342224 7.230554 8.160373 39 H 6.777058 9.925890 11.039212 9.501154 10.452921 40 H 7.123180 8.900282 8.808587 9.049961 9.979020 41 H 4.920204 6.863857 6.539460 6.602160 7.519558 42 H 5.271095 6.507943 2.255724 3.352236 3.524671 43 H 4.699077 6.964009 3.829167 2.596428 2.699478 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175141 6.619206 6.149925 0.000000 10 N 15.668692 14.236186 13.682711 7.618605 0.000000 11 C 1.354978 1.320950 2.090666 7.806649 15.402980 12 C 1.323061 2.200114 1.340256 7.189600 14.597773 13 C 3.609666 2.432575 1.452942 4.916524 12.379609 14 C 4.478738 2.870031 2.437646 3.778853 11.382424 15 C 4.913441 3.728955 3.282255 3.579537 10.929460 16 C 5.530347 4.205571 4.195335 3.980803 11.040938 17 C 6.108831 5.151356 5.125987 4.764346 11.229163 18 C 6.373841 5.821762 5.496593 5.025740 11.067640 19 C 5.639594 5.341320 4.740245 4.988523 11.295482 20 C 4.749655 4.256202 3.530706 4.471247 11.374469 21 C 5.772038 4.328666 3.757657 2.408992 9.955198 22 C 7.079467 5.392769 5.045891 1.301639 8.877444 23 C 9.190757 7.256629 7.183429 2.307229 7.767360 24 C 9.294692 7.566486 7.257183 1.377042 6.865472 25 C 10.620205 8.979688 8.586981 2.459618 5.389694 26 C 11.800616 10.040465 9.745576 3.737151 4.831700 27 C 13.033119 11.342326 10.983099 4.876845 3.509231 28 C 13.203841 11.689789 11.194415 5.074749 2.595180 29 C 12.168894 10.801833 10.209779 4.229914 3.509901 30 C 10.843289 9.428402 8.869423 2.846413 4.832565 31 C 14.561408 13.095687 12.565199 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556625 16.150043 33 H 2.150959 3.228113 2.128696 7.337049 14.521041 34 H 5.849659 4.197022 4.458623 4.079589 11.144204 35 H 7.404733 6.902269 6.580420 5.470641 10.794100 36 H 6.019956 4.874830 4.031711 2.575207 9.733818 37 H 10.052281 8.035300 8.076488 3.350152 7.730073 38 H 11.846855 9.955580 9.788749 4.091101 5.632997 39 H 13.944163 12.180121 11.881835 5.839024 3.491787 40 H 12.482372 11.275156 10.588586 4.862776 3.493093 41 H 10.065195 8.802956 8.150296 2.480568 5.648540 42 H 3.934050 3.307954 2.069108 4.966078 12.169199 43 H 4.155832 2.792437 2.085174 5.146334 12.506296 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536847 0.000000 14 C 4.054938 3.612939 1.517824 0.000000 15 C 4.648308 4.115865 2.694937 1.576180 0.000000 16 C 5.027082 5.030163 3.891592 2.589791 1.477061 17 C 5.737465 5.718871 4.986131 3.826820 2.449090 18 C 6.304441 5.854454 5.307236 4.375573 2.812552 19 C 5.799490 4.950647 4.520049 3.903513 2.440597 20 C 4.869307 3.899435 3.187470 2.689089 1.467799 21 C 5.471858 4.787239 2.599107 1.467585 1.586037 22 C 6.607363 6.172964 3.887437 2.619800 2.679884 23 C 8.505727 8.405340 6.089171 4.793030 4.887761 24 C 8.792852 8.376988 6.049967 4.835028 4.714248 25 C 10.190601 9.648019 7.335080 6.190036 5.939857 26 C 11.280836 10.866048 8.499030 7.333467 7.180819 27 C 12.570754 12.058846 9.709655 8.584823 8.346729 28 C 12.874733 12.167443 9.904955 8.852589 8.465663 29 C 11.940612 11.100737 8.933443 7.939702 7.450659 30 C 10.577312 9.797466 7.604974 6.570283 6.121346 31 C 14.269991 13.503930 11.266832 10.247655 9.819889 32 H 1.080236 3.137226 4.463161 4.871252 5.415305 33 H 3.151148 1.079553 2.875936 4.062145 4.425997 34 H 5.111410 5.455348 4.160070 2.758438 2.217991 35 H 7.357917 6.902304 6.352154 5.383927 3.811582 36 H 5.944015 4.883071 2.756833 2.175854 2.211829 37 H 9.280391 9.329728 7.031203 5.733945 5.865830 38 H 11.216994 10.979250 8.583637 7.387442 7.379618 39 H 13.424738 12.994859 10.614511 9.476346 9.296453 40 H 12.362281 11.380562 9.328229 8.420025 7.829797 41 H 9.898660 8.991806 6.910745 5.949472 5.391925 42 H 4.146413 2.666621 1.086123 2.177527 2.913916 43 H 3.904318 3.175807 1.092841 2.119792 3.566068 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781832 2.387771 1.353006 0.000000 20 C 2.439716 2.728369 2.347077 1.338354 0.000000 21 C 2.639227 3.739885 4.070980 3.655346 2.644568 22 C 3.098716 4.144597 4.660789 4.595742 3.858133 23 C 4.749019 5.605004 6.334518 6.635185 6.124401 24 C 4.811413 5.542696 5.966642 6.145848 5.721628 25 C 6.043981 6.588969 6.820216 7.023102 6.761762 26 C 7.161158 7.707021 8.047665 8.346285 8.090310 27 C 8.347457 8.780977 8.986923 9.287754 9.134590 28 C 8.575626 8.889899 8.868685 9.090918 9.046434 29 C 7.677652 7.950307 7.780305 7.900484 7.887836 30 C 6.370775 6.749045 6.679571 6.776644 6.657971 31 C 9.930888 10.168296 10.061512 10.287644 10.318196 32 H 5.552593 6.185624 6.878982 6.532090 5.709939 33 H 5.514283 6.117191 6.007219 4.923563 3.922154 34 H 1.082048 2.112145 3.396917 3.863789 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478096 4.393600 4.389322 3.711929 2.709432 37 H 5.579443 6.380694 7.197281 7.603392 7.135740 38 H 7.264152 7.900894 8.421323 8.772902 8.435986 39 H 9.232959 9.676721 9.953564 10.304690 10.143029 40 H 8.135381 8.303583 7.946693 7.991661 8.076176 41 H 5.778324 6.116280 5.891987 5.864653 5.767119 42 H 4.308441 5.250508 5.277285 4.279116 2.972927 43 H 4.677026 5.874026 6.294267 5.557453 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093735 4.721154 3.028611 2.508383 1.400587 27 C 7.279502 5.973870 4.409862 3.779600 2.421906 28 C 7.451408 6.309433 5.209334 4.270314 2.794514 29 C 6.492415 5.521795 4.950471 3.765377 2.422025 30 C 5.132772 4.136954 3.768391 2.486258 1.400036 31 C 8.829586 7.727410 6.620470 5.705550 4.229765 32 H 6.297058 7.320489 9.048922 9.455300 10.881076 33 H 5.004221 6.457177 8.793347 8.604227 9.780469 34 H 2.955119 3.066153 4.302764 4.668352 5.993449 35 H 4.916772 5.316860 6.744200 6.290572 6.954632 36 H 1.085129 2.129933 4.480062 3.913368 4.952054 37 H 4.931858 3.482862 1.080094 2.211295 2.943435 38 H 6.288315 4.840447 2.737644 2.738091 2.162679 39 H 8.220293 6.865255 5.071066 4.653253 3.404501 40 H 6.953425 6.157560 5.889796 4.632796 3.404734 41 H 4.484235 3.744113 4.035088 2.678957 2.147580 42 H 2.758804 4.154202 6.486343 6.218791 7.371937 43 H 3.081958 4.118639 6.094781 6.157261 7.448080 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914075 13.229642 13.601027 12.716257 11.343653 33 H 11.051729 12.176292 12.170661 11.035408 9.787362 34 H 6.966158 8.225465 8.627763 7.874577 6.549013 35 H 8.135689 8.954056 8.743291 7.664324 6.696491 36 H 6.254271 7.324225 7.326278 6.256821 4.969234 37 H 2.922790 4.252808 5.282605 5.303615 4.304189 38 H 1.084274 2.131149 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392273 2.144589 1.083313 42 H 8.612760 9.734905 9.782068 8.715188 7.447383 43 H 8.515111 9.743138 10.027319 9.145516 7.828112 31 32 33 34 35 31 C 0.000000 32 H 15.008789 0.000000 33 H 13.459396 4.166778 0.000000 34 H 10.014514 5.505078 6.080265 0.000000 35 H 9.845801 7.895451 7.002067 4.191046 0.000000 36 H 8.644327 6.866972 4.866051 3.964624 5.170762 37 H 6.622290 9.745365 9.771659 5.007317 7.547382 38 H 4.583019 11.782021 11.258121 6.909668 8.579310 39 H 2.675573 14.046868 13.148565 9.030542 9.908032 40 H 2.676266 13.178812 11.221693 8.456143 7.752769 41 H 4.596074 10.709195 8.915572 6.112031 5.939363 42 H 11.090693 5.195541 2.573253 4.784616 6.269206 43 H 11.391889 4.810906 3.530590 4.754606 7.325204 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591045 2.279948 0.000000 39 H 8.313203 4.706320 2.453945 0.000000 40 H 6.588374 6.321214 4.956457 4.302970 0.000000 41 H 4.192261 4.776099 4.296114 4.955309 2.475528 42 H 2.492070 7.491974 8.824298 10.689301 8.994953 43 H 3.226169 6.971182 8.516657 10.593752 9.603700 41 42 43 41 H 0.000000 42 H 6.655167 0.000000 43 H 7.230202 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257169 0.0643487 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7245177796 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6903741357 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000001 0.000003 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2858 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3243 239. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001366 -0.000000221 -0.000000111 2 9 -0.000000315 -0.000001761 -0.000000038 3 9 -0.000001225 0.000001158 0.000000094 4 8 0.000001129 0.000000619 -0.000000039 5 1 0.000001292 0.000000781 -0.000000111 6 7 0.000000044 0.000002041 0.000000028 7 7 0.000000906 0.000001443 -0.000000008 8 7 0.000000248 0.000001804 -0.000000042 9 7 0.000000090 -0.000000179 -0.000000030 10 7 -0.000001128 -0.000001966 -0.000000007 11 6 0.000000828 0.000001639 -0.000000055 12 6 0.000000004 0.000002068 0.000000128 13 6 0.000000279 0.000001694 0.000000026 14 6 0.000000481 0.000001001 -0.000000064 15 6 -0.000000388 0.000000123 0.000000059 16 6 0.000000095 -0.000000512 -0.000000030 17 6 -0.000000287 -0.000001045 0.000000067 18 6 -0.000001417 -0.000000959 0.000000093 19 6 -0.000001522 -0.000000046 0.000000109 20 6 -0.000000837 0.000000350 0.000000080 21 6 -0.000000069 0.000000569 0.000000024 22 6 0.000000434 0.000000109 -0.000000035 23 6 0.000001163 -0.000000739 -0.000000074 24 6 0.000000478 -0.000000559 -0.000000058 25 6 0.000000142 -0.000000890 -0.000000003 26 6 0.000000592 -0.000001224 -0.000000067 27 6 0.000000263 -0.000001557 -0.000000104 28 6 -0.000000514 -0.000001427 -0.000000026 29 6 -0.000000956 -0.000001062 0.000000033 30 6 -0.000000645 -0.000000787 0.000000026 31 6 -0.000000911 -0.000001617 0.000000185 32 1 0.000001154 0.000001444 -0.000000063 33 1 -0.000000669 0.000002411 0.000000079 34 1 0.000000647 -0.000000608 -0.000000068 35 1 -0.000001635 -0.000001391 0.000000100 36 1 -0.000000406 0.000000943 0.000000043 37 1 0.000001640 -0.000001080 -0.000000141 38 1 0.000001186 -0.000001280 -0.000000132 39 1 0.000000594 -0.000001777 -0.000000075 40 1 -0.000001585 -0.000000997 0.000000114 41 1 -0.000000993 -0.000000520 0.000000076 42 1 -0.000000286 0.000001930 0.000000053 43 1 0.000000728 0.000002078 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002411 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000036 Search for a local minimum. Step number 155 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= -4.05D-11 DEPred=-7.27D-11 R= 5.57D-01 Trust test= 5.57D-01 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-2.56779067D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85206 0.14794 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 -0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 -0.00000 0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 -0.00000 -0.00000 0.00000 0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 0.00000 -0.00000 -0.00000 2.97855 R22 2.77333 0.00000 -0.00000 0.00000 0.00000 2.77334 R23 2.79124 -0.00000 -0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 -0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 0.00000 -0.00000 -0.00000 2.99718 R26 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 0.00000 0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58413 0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 0.00000 -0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 0.00000 -0.00000 0.00000 2.78910 R37 2.64673 -0.00000 0.00000 -0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 0.00000 -0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 -0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 -0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 -0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 -0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 0.00000 -0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 -0.00000 -0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 -0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 -0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 0.00000 -0.00000 0.00000 2.11269 A26 2.02454 -0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 0.00000 -0.00000 0.00000 -0.00000 2.09335 A31 2.09809 0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 -0.00000 0.00000 0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 0.00000 0.00000 2.16626 A40 2.11885 -0.00000 -0.00000 0.00000 0.00000 2.11885 A41 2.05895 0.00000 -0.00000 0.00000 0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12946 -0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 0.00000 -0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 -0.00000 0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 0.00000 0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 -0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07705 0.00000 -0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 0.00000 -0.00000 0.00000 0.00000 2.08860 A65 2.09908 0.00000 -0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00000 0.00000 3.13246 D3 -0.00769 -0.00000 -0.00000 0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84932 -0.00000 0.00000 -0.00001 -0.00001 -0.84933 D6 1.68034 0.00000 0.00000 -0.00001 -0.00001 1.68032 D7 2.90252 -0.00000 0.00000 -0.00001 -0.00001 2.90251 D8 -0.00796 0.00000 -0.00000 0.00000 0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 -0.00000 0.00000 0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 -0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 -0.00000 0.00000 0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 -0.00000 0.00000 -0.00001 -0.00001 0.01966 D20 -0.84169 0.00000 -0.00000 0.00002 0.00002 -0.84167 D21 -2.99534 0.00000 -0.00000 0.00002 0.00002 -2.99533 D22 1.21490 0.00000 -0.00000 0.00002 0.00002 1.21492 D23 2.27159 0.00000 -0.00000 0.00002 0.00002 2.27161 D24 0.11793 0.00000 -0.00000 0.00002 0.00002 0.11795 D25 -1.95501 0.00000 -0.00000 0.00002 0.00002 -1.95499 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13043 D28 -0.00254 0.00000 -0.00000 0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 -0.00000 0.00000 0.00000 -3.13483 D30 1.17677 0.00000 0.00000 0.00000 0.00000 1.17678 D31 -1.31006 0.00000 0.00000 0.00000 0.00000 -1.31005 D32 -2.61582 0.00000 0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 0.00000 0.00000 0.00000 0.00000 0.80094 D35 -0.50483 -0.00000 0.00000 0.00000 0.00000 -0.50482 D36 -0.89807 0.00000 0.00000 0.00000 0.00000 -0.89806 D37 2.89829 0.00000 0.00000 0.00000 0.00000 2.89829 D38 1.59253 0.00000 0.00000 0.00000 0.00000 1.59253 D39 -0.03307 0.00000 -0.00000 0.00000 0.00000 -0.03307 D40 -2.58384 0.00000 -0.00000 0.00000 -0.00000 -2.58384 D41 2.44362 0.00000 -0.00000 0.00000 0.00000 2.44362 D42 -0.10716 0.00000 -0.00000 0.00000 0.00000 -0.10716 D43 0.08074 -0.00000 0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 -0.00000 0.00000 -0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 0.00000 0.00000 0.00000 0.00000 0.19780 D47 -2.87879 -0.00000 0.00000 -0.00001 -0.00001 -2.87880 D48 0.27921 0.00000 0.00000 -0.00001 -0.00000 0.27920 D49 -0.25759 -0.00000 0.00000 -0.00001 -0.00001 -0.25760 D50 2.90040 -0.00000 0.00000 -0.00000 -0.00000 2.90040 D51 2.30482 -0.00000 0.00000 -0.00001 -0.00001 2.30481 D52 -0.82037 -0.00000 0.00000 -0.00001 -0.00001 -0.82038 D53 0.02711 0.00000 -0.00000 0.00001 0.00001 0.02712 D54 3.06910 -0.00000 -0.00000 0.00001 0.00001 3.06911 D55 -2.54458 0.00000 -0.00000 0.00001 0.00001 -2.54457 D56 0.49741 0.00000 -0.00000 0.00001 0.00001 0.49742 D57 1.18259 0.00000 -0.00000 0.00001 0.00001 1.18260 D58 -2.05860 0.00000 -0.00000 0.00001 0.00001 -2.05860 D59 -0.23422 -0.00000 -0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 -0.00000 -0.00000 0.00000 0.00000 -2.57215 D61 2.28111 -0.00000 -0.00000 0.00000 0.00000 2.28111 D62 -0.05682 -0.00000 -0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 -0.00000 0.00000 0.00000 3.12939 D64 -0.20668 -0.00000 -0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84725 -0.00000 -0.00000 0.00000 0.00000 -2.84724 D68 0.46481 -0.00000 -0.00000 0.00000 0.00000 0.46482 D69 0.48524 0.00000 -0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 -0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 0.00000 0.00000 -0.00000 -0.00000 2.70798 D73 2.79025 -0.00000 0.00000 -0.00001 -0.00001 2.79024 D74 -0.24871 0.00000 0.00000 -0.00000 -0.00000 -0.24871 D75 -0.05479 -0.00000 -0.00000 -0.00000 -0.00001 -0.05480 D76 3.07013 0.00000 -0.00000 -0.00000 -0.00000 3.07013 D77 1.28102 -0.00000 -0.00000 -0.00001 -0.00001 1.28101 D78 -1.87724 -0.00000 -0.00000 -0.00000 -0.00001 -1.87724 D79 -2.67223 -0.00000 -0.00000 -0.00000 -0.00001 -2.67223 D80 0.45270 -0.00000 -0.00000 -0.00000 -0.00000 0.45270 D81 0.00751 0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D83 -3.12192 0.00000 -0.00000 -0.00000 -0.00000 -3.12192 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95256 -0.00000 -0.00000 -0.00002 -0.00002 -2.95258 D86 0.18960 -0.00000 -0.00000 -0.00001 -0.00002 0.18959 D87 0.19957 -0.00000 -0.00000 -0.00001 -0.00002 0.19956 D88 -2.94145 -0.00000 -0.00000 -0.00001 -0.00001 -2.94147 D89 -3.13207 0.00000 -0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 -0.00000 0.00000 0.00000 0.02179 D91 0.00896 0.00000 -0.00000 0.00000 0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 -0.00000 0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12472 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 -0.00000 0.00000 -0.00437 D105 0.00335 0.00000 -0.00000 0.00000 0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 -0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.655914D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721784 5.243775 7.310616 2 9 0 -1.084176 8.017411 3.886559 3 9 0 3.937966 9.708418 4.055857 4 8 0 3.114106 5.633793 4.849467 5 1 0 3.284153 5.418552 3.910726 6 7 0 5.213047 7.482207 0.928348 7 7 0 4.354779 6.046535 2.436341 8 7 0 4.959651 7.083875 3.063295 9 7 0 2.065425 7.505621 8.473208 10 7 0 -0.534328 9.408714 15.377024 11 6 0 4.530805 6.334513 1.159238 12 6 0 5.460304 7.926990 2.149627 13 6 0 4.959977 7.156860 4.514403 14 6 0 3.561062 6.918547 5.052952 15 6 0 2.448733 8.030804 4.953214 16 6 0 1.090563 7.559618 4.613994 17 6 0 0.150179 8.435674 4.211072 18 6 0 0.392167 9.854488 4.357262 19 6 0 1.681670 10.263472 4.334089 20 6 0 2.691139 9.395234 4.469469 21 6 0 3.116189 7.540185 6.305734 22 6 0 2.334971 6.873601 7.367694 23 6 0 1.062579 5.467387 8.877199 24 6 0 1.343709 6.721208 9.345026 25 6 0 0.941887 7.282066 10.649766 26 6 0 0.408153 6.470609 11.658880 27 6 0 0.024713 7.012442 12.875014 28 6 0 0.177411 8.385440 13.100777 29 6 0 0.716158 9.205942 12.103710 30 6 0 1.093995 8.652876 10.890270 31 6 0 -0.216137 8.951368 14.359662 32 1 0 4.154111 5.693279 0.375765 33 1 0 5.983924 8.833308 2.413912 34 1 0 0.855416 6.507551 4.707198 35 1 0 -0.445403 10.491005 4.637717 36 1 0 3.761011 8.313050 6.711182 37 1 0 0.503638 4.675719 9.354115 38 1 0 0.298265 5.402923 11.505192 39 1 0 -0.386257 6.376962 13.651007 40 1 0 0.835061 10.268802 12.280780 41 1 0 1.511597 9.282066 10.113549 42 1 0 5.357472 8.124373 4.806943 43 1 0 5.603531 6.368734 4.913145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224044 0.000000 3 F 5.952979 5.301894 0.000000 4 O 2.854458 4.922845 4.232154 0.000000 5 H 3.745771 5.083006 4.341830 0.977998 0.000000 6 N 7.611363 6.978000 4.045141 4.816364 4.107784 7 N 5.597825 5.964035 4.025661 2.744595 1.927281 8 N 5.648848 6.170665 2.986176 2.949438 2.509728 9 N 2.566253 5.587420 5.279366 4.211290 5.163080 10 N 9.354341 11.587443 12.176208 11.763951 12.727065 11 C 6.849800 6.465172 4.486100 4.014453 3.156551 12 C 6.914621 6.771657 3.020714 4.248827 3.758905 13 C 4.686640 6.137306 2.786614 2.416452 2.488881 14 C 3.359294 4.913880 2.986575 1.375416 1.905609 15 C 3.722006 3.690445 2.416082 2.489809 2.934037 16 C 3.610172 2.338424 3.610617 2.803386 3.144930 17 C 4.718615 1.343088 3.998912 4.128310 4.360622 18 C 5.634612 2.403332 3.561582 5.046334 5.314180 19 C 5.835981 3.590958 2.340164 4.873542 5.120589 20 C 5.123121 4.060934 1.350458 3.804173 4.059293 21 C 2.868389 4.870648 3.230866 2.398968 3.203998 22 C 1.742294 5.011703 4.644787 2.913013 3.868946 23 C 1.714274 6.001472 7.035590 4.523171 5.440922 24 C 2.542552 6.113071 6.605218 4.952457 5.915560 25 C 3.989084 7.098355 7.638279 6.409275 7.373843 26 C 4.705119 8.064032 8.986042 7.374995 8.331392 27 C 6.080358 9.112185 10.017952 8.709444 9.670723 28 C 6.766174 9.307462 9.884463 9.180406 10.144521 29 C 6.299508 8.495610 8.683345 8.434124 9.384238 30 C 4.982972 7.362079 7.477402 7.048901 7.998230 31 C 8.197001 10.550434 11.135443 10.608517 11.572082 32 H 7.362774 6.720634 5.450792 4.593382 3.650788 33 H 7.418105 7.265839 2.765456 4.940109 4.603235 34 H 3.020845 2.591360 4.491315 2.425979 2.778318 35 H 6.274911 2.662881 4.490537 6.025566 6.337814 36 H 3.733392 5.616203 3.004848 3.326092 4.055622 37 H 2.445906 6.601684 8.074293 5.293799 6.157398 38 H 4.432404 8.172531 9.342232 7.230556 8.160373 39 H 6.777058 9.925856 11.039221 9.501155 10.452920 40 H 7.123180 8.900291 8.808598 9.049959 9.979017 41 H 4.920204 6.863876 6.539470 6.602158 7.519555 42 H 5.271096 6.507947 2.255732 3.352236 3.524674 43 H 4.699081 6.964011 3.829170 2.596427 2.699483 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175144 6.619201 6.149924 0.000000 10 N 15.668694 14.236181 13.682712 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402977 12 C 1.323061 2.200114 1.340256 7.189605 14.597779 13 C 3.609666 2.432576 1.452942 4.916523 12.379611 14 C 4.478742 2.870025 2.437646 3.778854 11.382425 15 C 4.913445 3.728938 3.282253 3.579539 10.929460 16 C 5.530357 4.205555 4.195336 3.980805 11.040935 17 C 6.108847 5.151340 5.125990 4.764343 11.229151 18 C 6.373857 5.821746 5.496595 5.025732 11.067622 19 C 5.639603 5.341302 4.740244 4.988518 11.295471 20 C 4.749656 4.256182 3.530702 4.471250 11.374469 21 C 5.772041 4.328659 3.757657 2.408992 9.955198 22 C 7.079471 5.392764 5.045891 1.301639 8.877445 23 C 9.190763 7.256627 7.183431 2.307229 7.767360 24 C 9.294696 7.566482 7.257184 1.377042 6.865472 25 C 10.620209 8.979683 8.586982 2.459618 5.389694 26 C 11.800621 10.040464 9.745579 3.737153 4.831700 27 C 13.033124 11.342324 10.983102 4.876846 3.509231 28 C 13.203844 11.689784 11.194415 5.074749 2.595180 29 C 12.168895 10.801825 10.209776 4.229913 3.509902 30 C 10.843290 9.428395 8.869419 2.846412 4.832565 31 C 14.561411 13.095682 12.565199 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556622 16.150037 33 H 2.150959 3.228113 2.128696 7.337060 14.521052 34 H 5.849668 4.197007 4.458623 4.079595 11.144206 35 H 7.404752 6.902254 6.580422 5.470628 10.794071 36 H 6.019957 4.874824 4.031711 2.575206 9.733819 37 H 10.052287 8.035298 8.076490 3.350153 7.730074 38 H 11.846862 9.955581 9.788756 4.091103 5.632997 39 H 13.944169 12.180120 11.881840 5.839026 3.491787 40 H 12.482371 11.275146 10.588581 4.862774 3.493093 41 H 10.065195 8.802946 8.150289 2.480565 5.648541 42 H 3.934049 3.307953 2.069108 4.966077 12.169200 43 H 4.155829 2.792445 2.085175 5.146334 12.506300 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054936 3.612945 1.517824 0.000000 15 C 4.648299 4.115877 2.694936 1.576179 0.000000 16 C 5.027075 5.030179 3.891593 2.589792 1.477062 17 C 5.737461 5.718894 4.986133 3.826821 2.449090 18 C 6.304435 5.854478 5.307238 4.375572 2.812551 19 C 5.799480 4.950666 4.520048 3.903511 2.440595 20 C 4.869293 3.899447 3.187469 2.689088 1.467800 21 C 5.471856 4.787245 2.599107 1.467586 1.586037 22 C 6.607362 6.172971 3.887437 2.619800 2.679884 23 C 8.505729 8.405347 6.089172 4.793031 4.887759 24 C 8.792852 8.376994 6.049968 4.835028 4.714248 25 C 10.190599 9.648025 7.335080 6.190037 5.939857 26 C 11.280836 10.866056 8.499035 7.333469 7.180817 27 C 12.570754 12.058854 9.709660 8.584825 8.346726 28 C 12.874731 12.167449 9.904956 8.852590 8.465663 29 C 11.940608 11.100740 8.933439 7.939701 7.450662 30 C 10.577308 9.797469 7.604969 6.570281 6.121349 31 C 14.269989 13.503936 11.266834 10.247656 9.819889 32 H 1.080236 3.137226 4.463162 4.871249 5.415292 33 H 3.151148 1.079554 2.875935 4.062154 4.426019 34 H 5.111404 5.455362 4.160071 2.758439 2.217991 35 H 7.357914 6.902329 6.352154 5.383924 3.811581 36 H 5.944012 4.883075 2.756834 2.175855 2.211829 37 H 9.280393 9.329735 7.031205 5.733946 5.865827 38 H 11.216997 10.979261 8.583647 7.387447 7.379613 39 H 13.424739 12.994869 10.614518 9.476350 9.296449 40 H 12.362275 11.380563 9.328222 8.420023 7.829801 41 H 9.898655 8.991806 6.910735 5.949468 5.391932 42 H 4.146412 2.666620 1.086123 2.177527 2.913917 43 H 3.904322 3.175800 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728369 2.347078 1.338354 0.000000 21 C 2.639227 3.739882 4.070975 3.655340 2.644568 22 C 3.098716 4.144593 4.660781 4.595736 3.858134 23 C 4.749014 5.604992 6.334504 6.635175 6.124399 24 C 4.811412 5.542688 5.966630 6.145840 5.721629 25 C 6.043980 6.588960 6.820203 7.023093 6.761762 26 C 7.161149 7.707001 8.047641 8.346270 8.090308 27 C 8.347448 8.780957 8.986899 9.287739 9.134588 28 C 8.575624 8.889888 8.868668 9.090908 9.046435 29 C 7.677657 7.950307 7.780299 7.900481 7.887840 30 C 6.370782 6.749048 6.679568 6.776643 6.657976 31 C 9.930886 10.168284 10.061495 10.287633 10.318197 32 H 5.552579 6.185611 6.878968 6.532071 5.709919 33 H 5.514310 6.117228 6.007259 4.923599 3.922182 34 H 1.082048 2.112145 3.396917 3.863787 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478096 4.393597 4.389314 3.711923 2.709432 37 H 5.579436 6.380680 7.197265 7.603381 7.135737 38 H 7.264137 7.900867 8.421292 8.772883 8.435982 39 H 9.232946 9.676695 9.953534 10.304671 10.143025 40 H 8.135390 8.303590 7.946695 7.991663 8.076182 41 H 5.778340 6.116296 5.891997 5.864660 5.767128 42 H 4.308443 5.250511 5.277287 4.279117 2.972929 43 H 4.677027 5.874027 6.294268 5.557453 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093737 4.721155 3.028609 2.508383 1.400587 27 C 7.279504 5.973871 4.409861 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794515 29 C 6.492413 5.521795 4.950472 3.765377 2.422025 30 C 5.132769 4.136953 3.768392 2.486258 1.400036 31 C 8.829586 7.727411 6.620471 5.705550 4.229765 32 H 6.297053 7.320486 9.048922 9.455298 10.881072 33 H 5.004233 6.457187 8.793357 8.604237 9.780479 34 H 2.955122 3.066157 4.302763 4.668354 5.993452 35 H 4.916763 5.316848 6.744179 6.290553 6.954610 36 H 1.085129 2.129933 4.480063 3.913368 4.952054 37 H 4.931858 3.482863 1.080094 2.211295 2.943436 38 H 6.288319 4.840450 2.737641 2.738092 2.162679 39 H 8.220296 6.865257 5.071065 4.653253 3.404501 40 H 6.953422 6.157559 5.889797 4.632796 3.404734 41 H 4.484230 3.744111 4.035090 2.678957 2.147580 42 H 2.758804 4.154202 6.486344 6.218791 7.371937 43 H 3.081959 4.118640 6.094784 6.157263 7.448082 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407902 1.386031 0.000000 31 C 3.719963 2.453900 1.435251 2.454241 3.720514 32 H 11.914073 13.229639 13.601022 12.716251 11.343648 33 H 11.051742 12.176304 12.170672 11.035416 9.787369 34 H 6.966153 8.225460 8.627765 7.874586 6.549024 35 H 8.135654 8.954020 8.743265 7.664312 6.696483 36 H 6.254276 7.324229 7.326278 6.256816 4.969228 37 H 2.922788 4.252807 5.282606 5.303617 4.304192 38 H 1.084274 2.131148 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612766 9.734909 9.782068 8.715182 7.447376 43 H 8.515120 9.743147 10.027322 9.145512 7.828106 31 32 33 34 35 31 C 0.000000 32 H 15.008784 0.000000 33 H 13.459407 4.166778 0.000000 34 H 10.014516 5.505065 6.080288 0.000000 35 H 9.845774 7.895438 7.002108 4.191046 0.000000 36 H 8.644328 6.866967 4.866059 3.964626 5.170751 37 H 6.622291 9.745366 9.771668 5.007314 7.547360 38 H 4.583020 11.782021 11.258136 6.909656 8.579268 39 H 2.675574 14.046866 13.148579 9.030533 9.907989 40 H 2.676266 13.178805 11.221698 8.456156 7.752766 41 H 4.596075 10.709189 8.915576 6.112049 5.939370 42 H 11.090693 5.195540 2.573252 4.784618 6.269205 43 H 11.391893 4.810912 3.530579 4.754607 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552095 0.000000 38 H 6.591054 2.279942 0.000000 39 H 8.313209 4.706317 2.453945 0.000000 40 H 6.588366 6.321217 4.956457 4.302971 0.000000 41 H 4.192250 4.776102 4.296115 4.955309 2.475528 42 H 2.492069 7.491975 8.824308 10.689309 8.994943 43 H 3.226172 6.971186 8.516673 10.593765 9.603691 41 42 43 41 H 0.000000 42 H 6.655154 0.000000 43 H 7.230189 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257173 0.0643487 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7248883350 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6907446806 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2242 2159. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1335. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2671 604. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001333 -0.000000400 -0.000000071 2 9 -0.000000043 -0.000001693 0.000000026 3 9 -0.000001141 0.000001146 0.000000145 4 8 0.000001182 0.000000675 -0.000000182 5 1 0.000001261 0.000000773 -0.000000010 6 7 0.000000265 0.000002031 -0.000000044 7 7 0.000001082 0.000001482 -0.000000111 8 7 0.000000507 0.000001730 0.000000093 9 7 -0.000000065 0.000000004 0.000000071 10 7 -0.000001174 -0.000001846 0.000000233 11 6 0.000000682 0.000001562 0.000000051 12 6 -0.000000491 0.000002231 -0.000000028 13 6 0.000000322 0.000001798 -0.000000077 14 6 0.000000292 0.000000577 0.000000079 15 6 -0.000000043 0.000000530 -0.000000080 16 6 0.000000000 -0.000000522 0.000000046 17 6 -0.000000799 -0.000001054 -0.000000069 18 6 -0.000001153 -0.000000861 0.000000045 19 6 -0.000001410 -0.000000230 0.000000106 20 6 -0.000001277 0.000000433 0.000000159 21 6 0.000000273 0.000000633 -0.000000038 22 6 0.000000281 0.000000010 -0.000000045 23 6 0.000001229 -0.000000686 -0.000000200 24 6 0.000000504 -0.000000648 -0.000000028 25 6 0.000000118 -0.000000854 -0.000000072 26 6 0.000000606 -0.000001262 -0.000000047 27 6 0.000000299 -0.000001318 0.000000096 28 6 -0.000000560 -0.000001370 0.000000153 29 6 -0.000001108 -0.000001095 0.000000171 30 6 -0.000000695 -0.000000772 0.000000059 31 6 -0.000000733 -0.000001961 -0.000000460 32 1 0.000001199 0.000001422 -0.000000059 33 1 -0.000000682 0.000002402 0.000000133 34 1 0.000000649 -0.000000730 -0.000000056 35 1 -0.000001676 -0.000001423 0.000000090 36 1 -0.000000421 0.000000913 0.000000076 37 1 0.000001691 -0.000001031 -0.000000166 38 1 0.000001276 -0.000001277 -0.000000084 39 1 0.000000711 -0.000001770 -0.000000106 40 1 -0.000001642 -0.000001037 0.000000064 41 1 -0.000001055 -0.000000511 0.000000041 42 1 -0.000000288 0.000001924 0.000000070 43 1 0.000000695 0.000002076 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002402 RMS 0.000000909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000092 Search for a local minimum. Step number 156 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= 2.59D-11 DEPred=-7.66D-12 R=-3.39D+00 Trust test=-3.39D+00 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.83305298D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26788 0.73212 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 -0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 0.00000 -0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 -0.00000 0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 0.00000 -0.00000 0.00000 2.53272 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05247 -0.00000 -0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 0.00000 0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 0.00000 0.00000 0.00000 0.00000 2.97855 R22 2.77334 -0.00000 -0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 0.00000 -0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99718 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 0.00000 0.00000 -0.00000 0.00000 2.04477 R28 2.73388 0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 -0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 -0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 0.00000 -0.00000 2.05060 R34 2.58413 -0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 -0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 -0.00000 0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 0.00000 0.00000 -0.00000 0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 -0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 0.00000 0.00000 2.00039 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 0.00000 -0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 0.00000 -0.00000 2.14411 A15 1.92439 -0.00000 0.00000 -0.00000 0.00000 1.92439 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 -0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 -0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 -0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 -0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 -0.00000 -0.00000 0.00000 -0.00000 2.11269 A26 2.02454 0.00000 -0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09335 -0.00000 0.00000 -0.00000 -0.00000 2.09335 A31 2.09809 -0.00000 0.00000 -0.00000 0.00000 2.09809 A32 2.08312 0.00000 -0.00000 0.00000 -0.00000 2.08312 A33 2.10185 0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 0.00000 0.00000 -0.00000 0.00000 2.07551 A36 2.08388 -0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 -0.00000 -0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 -0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 -0.00000 0.00000 2.02696 A46 2.12946 0.00000 -0.00000 0.00000 -0.00000 2.12946 A47 1.92664 -0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 0.00000 0.00000 -0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 0.00000 -0.00000 2.19525 A51 2.09550 0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 -0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 -0.00000 0.00000 -0.00000 0.00000 2.07819 A57 2.20792 0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 0.00000 -0.00000 0.00000 -0.00000 2.11825 A59 2.08788 0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 -0.00000 0.00000 0.00000 0.00000 2.07705 A61 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 -0.00000 0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 -0.00000 0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 0.00000 -0.00000 0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 -0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 0.00000 -0.00000 0.00667 D2 3.13246 -0.00000 -0.00000 0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84933 0.00000 0.00001 0.00000 0.00001 -0.84932 D6 1.68032 -0.00000 0.00001 0.00000 0.00001 1.68033 D7 2.90251 0.00000 0.00001 0.00000 0.00001 2.90252 D8 -0.00796 -0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11801 0.00000 -0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 -0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01966 0.00000 0.00000 0.00000 0.00001 0.01967 D20 -0.84167 -0.00000 -0.00001 -0.00000 -0.00001 -0.84169 D21 -2.99533 -0.00000 -0.00001 -0.00000 -0.00002 -2.99534 D22 1.21492 -0.00000 -0.00001 -0.00000 -0.00002 1.21490 D23 2.27161 -0.00000 -0.00002 -0.00000 -0.00002 2.27159 D24 0.11795 -0.00000 -0.00002 -0.00000 -0.00002 0.11793 D25 -1.95499 -0.00000 -0.00002 -0.00000 -0.00002 -1.95501 D26 -0.00365 0.00000 0.00000 -0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 -0.00000 0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13483 -0.00000 -0.00000 0.00000 -0.00000 -3.13483 D30 1.17678 -0.00000 -0.00000 -0.00000 -0.00000 1.17677 D31 -1.31005 -0.00000 -0.00000 0.00000 -0.00000 -1.31006 D32 -2.61581 0.00000 -0.00000 0.00000 -0.00000 -2.61581 D33 -2.99542 -0.00000 -0.00000 -0.00000 -0.00000 -2.99542 D34 0.80094 -0.00000 -0.00000 0.00000 -0.00000 0.80093 D35 -0.50482 0.00000 -0.00000 0.00000 -0.00000 -0.50483 D36 -0.89806 -0.00000 -0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 -0.00000 0.00000 -0.00000 2.89829 D38 1.59253 0.00000 -0.00000 0.00000 -0.00000 1.59253 D39 -0.03307 -0.00000 -0.00000 -0.00000 -0.00000 -0.03307 D40 -2.58384 -0.00000 0.00000 -0.00000 -0.00000 -2.58384 D41 2.44362 -0.00000 -0.00000 -0.00000 -0.00000 2.44362 D42 -0.10716 -0.00000 -0.00000 -0.00000 -0.00000 -0.10716 D43 0.08074 0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 0.00000 -0.00000 0.00000 0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 -0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 0.00000 0.00001 0.00000 0.00001 -2.87879 D48 0.27920 0.00000 0.00000 0.00000 0.00000 0.27921 D49 -0.25760 0.00000 0.00000 0.00000 0.00001 -0.25759 D50 2.90040 0.00000 0.00000 0.00000 0.00000 2.90040 D51 2.30481 0.00000 0.00001 0.00000 0.00001 2.30482 D52 -0.82038 0.00000 0.00001 0.00000 0.00001 -0.82037 D53 0.02712 0.00000 -0.00001 -0.00000 -0.00001 0.02711 D54 3.06911 0.00000 -0.00001 -0.00000 -0.00001 3.06910 D55 -2.54457 -0.00000 -0.00001 -0.00000 -0.00001 -2.54458 D56 0.49742 -0.00000 -0.00001 -0.00000 -0.00001 0.49741 D57 1.18260 -0.00000 -0.00001 -0.00000 -0.00001 1.18259 D58 -2.05860 -0.00000 -0.00001 -0.00000 -0.00001 -2.05860 D59 -0.23421 0.00000 -0.00000 -0.00000 -0.00000 -0.23422 D60 -2.57215 0.00000 -0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 0.00000 -0.00000 0.00000 -0.05682 D63 3.12939 -0.00000 -0.00000 0.00000 -0.00000 3.12939 D64 -0.20668 0.00000 -0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 -0.00000 -0.00000 -2.84725 D68 0.46482 0.00000 -0.00000 -0.00000 -0.00000 0.46481 D69 0.48524 -0.00000 -0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 -0.00000 0.00000 0.00000 0.00000 2.70798 D73 2.79024 0.00000 0.00000 0.00000 0.00001 2.79025 D74 -0.24871 -0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05480 0.00000 0.00001 -0.00000 0.00000 -0.05480 D76 3.07013 -0.00000 0.00000 -0.00000 0.00000 3.07013 D77 1.28101 0.00000 0.00001 -0.00000 0.00001 1.28102 D78 -1.87724 0.00000 0.00000 -0.00000 0.00000 -1.87724 D79 -2.67223 0.00000 0.00001 -0.00000 0.00000 -2.67223 D80 0.45270 0.00000 0.00000 -0.00000 0.00000 0.45270 D81 0.00751 -0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13899 0.00000 0.00000 -0.00000 0.00000 3.13899 D83 -3.12192 -0.00000 0.00000 0.00000 0.00000 -3.12192 D84 0.00956 0.00000 0.00000 -0.00000 0.00000 0.00956 D85 -2.95258 0.00000 0.00001 -0.00000 0.00001 -2.95256 D86 0.18959 0.00000 0.00001 -0.00000 0.00001 0.18960 D87 0.19956 0.00000 0.00001 0.00000 0.00001 0.19957 D88 -2.94147 0.00000 0.00001 0.00000 0.00001 -2.94145 D89 -3.13207 -0.00000 -0.00000 0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 0.00000 -0.00000 0.02179 D91 0.00896 -0.00000 -0.00000 0.00000 -0.00000 0.00896 D92 -3.12037 0.00000 0.00000 -0.00000 0.00000 -3.12037 D93 3.13406 0.00000 0.00000 -0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 -0.00000 0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14019 D99 3.12472 -0.00000 -0.00000 0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 0.00000 -0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 -0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 -0.00000 0.00000 -0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D111 -3.13891 0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 -0.00000 0.00000 0.00149 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 0.000011 0.000004 NO Predicted change in Energy=-3.159059D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721779 5.243776 7.310615 2 9 0 -1.084171 8.017422 3.886547 3 9 0 3.937975 9.708422 4.055874 4 8 0 3.114100 5.633795 4.849465 5 1 0 3.284155 5.418550 3.910726 6 7 0 5.213036 7.482204 0.928348 7 7 0 4.354792 6.046522 2.436345 8 7 0 4.959651 7.083870 3.063297 9 7 0 2.065421 7.505621 8.473207 10 7 0 -0.534319 9.408709 15.377029 11 6 0 4.530811 6.334501 1.159241 12 6 0 5.460288 7.926993 2.149627 13 6 0 4.959976 7.156858 4.514404 14 6 0 3.561060 6.918547 5.052953 15 6 0 2.448734 8.030809 4.953215 16 6 0 1.090564 7.559626 4.613992 17 6 0 0.150184 8.435683 4.211064 18 6 0 0.392175 9.854497 4.357251 19 6 0 1.681679 10.263479 4.334086 20 6 0 2.691144 9.395238 4.469474 21 6 0 3.116188 7.540185 6.305734 22 6 0 2.334966 6.873601 7.367694 23 6 0 1.062574 5.467388 8.877198 24 6 0 1.343705 6.721208 9.345025 25 6 0 0.941884 7.282065 10.649766 26 6 0 0.408164 6.470605 11.658885 27 6 0 0.024728 7.012437 12.875020 28 6 0 0.177413 8.385437 13.100779 29 6 0 0.716145 9.205942 12.103708 30 6 0 1.093980 8.652878 10.890266 31 6 0 -0.216131 8.951363 14.359666 32 1 0 4.154126 5.693260 0.375770 33 1 0 5.983895 8.833318 2.413910 34 1 0 0.855414 6.507559 4.707197 35 1 0 -0.445397 10.491016 4.637699 36 1 0 3.761012 8.313047 6.711184 37 1 0 0.503632 4.675720 9.354114 38 1 0 0.298287 5.402917 11.505200 39 1 0 -0.386231 6.376955 13.651018 40 1 0 0.835039 10.268804 12.280774 41 1 0 1.511571 9.282070 10.113541 42 1 0 5.357472 8.124370 4.806945 43 1 0 5.603528 6.368730 4.913148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224051 0.000000 3 F 5.952976 5.301896 0.000000 4 O 2.854458 4.922842 4.232155 0.000000 5 H 3.745772 5.083010 4.341837 0.977998 0.000000 6 N 7.611358 6.977981 4.045150 4.816358 4.107777 7 N 5.597826 5.964047 4.025682 2.744596 1.927281 8 N 5.648847 6.170661 2.986185 2.949436 2.509724 9 N 2.566253 5.587425 5.279358 4.211290 5.163081 10 N 9.354340 11.587458 12.176198 11.763951 12.727066 11 C 6.849798 6.465172 4.486120 4.014450 3.156547 12 C 6.914615 6.771633 3.020712 4.248821 3.758898 13 C 4.686640 6.137303 2.786613 2.416452 2.488878 14 C 3.359293 4.913879 2.986575 1.375416 1.905610 15 C 3.722009 3.690444 2.416081 2.489810 2.934043 16 C 3.610176 2.338424 3.610619 2.803386 3.144937 17 C 4.718622 1.343088 3.998914 4.128308 4.360627 18 C 5.634621 2.403331 3.561582 5.046333 5.314184 19 C 5.835988 3.590959 2.340163 4.873543 5.120595 20 C 5.123123 4.060934 1.350459 3.804174 4.059299 21 C 2.868389 4.870651 3.230860 2.398968 3.203999 22 C 1.742294 5.011707 4.644782 2.913013 3.868948 23 C 1.714274 6.001482 7.035585 4.523172 5.440923 24 C 2.542552 6.113079 6.605211 4.952457 5.915562 25 C 3.989084 7.098365 7.638271 6.409275 7.373844 26 C 4.705119 8.064053 8.986034 7.374994 8.331393 27 C 6.080358 9.112206 10.017943 8.709444 9.670724 28 C 6.766174 9.307476 9.884454 9.180406 10.144522 29 C 6.299508 8.495613 8.683335 8.434125 9.384240 30 C 4.982972 7.362080 7.477392 7.048902 7.998232 31 C 8.197001 10.550448 11.135433 10.608516 11.572083 32 H 7.362773 6.720643 5.450817 4.593380 3.650785 33 H 7.418097 7.265804 2.765437 4.940101 4.603227 34 H 3.020848 2.591359 4.491317 2.425978 2.778325 35 H 6.274923 2.662880 4.490537 6.025567 6.337819 36 H 3.733392 5.616206 3.004839 3.326092 4.055622 37 H 2.445906 6.601695 8.074289 5.293799 6.157400 38 H 4.432404 8.172558 9.342225 7.230555 8.160373 39 H 6.777058 9.925883 11.039213 9.501155 10.452921 40 H 7.123180 8.900289 8.808588 9.049960 9.979019 41 H 4.920204 6.863866 6.539461 6.602159 7.519558 42 H 5.271096 6.507944 2.255726 3.352236 3.524672 43 H 4.699079 6.964009 3.829168 2.596428 2.699479 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175140 6.619206 6.149924 0.000000 10 N 15.668691 14.236186 13.682711 7.618605 0.000000 11 C 1.354978 1.320950 2.090666 7.806649 15.402980 12 C 1.323061 2.200114 1.340256 7.189600 14.597773 13 C 3.609666 2.432575 1.452942 4.916523 12.379609 14 C 4.478738 2.870030 2.437646 3.778853 11.382424 15 C 4.913440 3.728953 3.282254 3.579538 10.929460 16 C 5.530347 4.205569 4.195335 3.980804 11.040939 17 C 6.108831 5.151354 5.125987 4.764347 11.229163 18 C 6.373841 5.821760 5.496593 5.025739 11.067638 19 C 5.639594 5.341318 4.740245 4.988523 11.295480 20 C 4.749654 4.256200 3.530706 4.471248 11.374469 21 C 5.772037 4.328665 3.757657 2.408992 9.955198 22 C 7.079467 5.392768 5.045891 1.301639 8.877444 23 C 9.190758 7.256629 7.183430 2.307229 7.767360 24 C 9.294692 7.566486 7.257183 1.377042 6.865472 25 C 10.620205 8.979687 8.586981 2.459618 5.389694 26 C 11.800616 10.040466 9.745577 3.737152 4.831700 27 C 13.033119 11.342327 10.983100 4.876845 3.509231 28 C 13.203840 11.689789 11.194415 5.074749 2.595180 29 C 12.168893 10.801832 10.209778 4.229914 3.509901 30 C 10.843288 9.428401 8.869422 2.846413 4.832565 31 C 14.561407 13.095687 12.565198 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556625 16.150042 33 H 2.150959 3.228113 2.128696 7.337050 14.521041 34 H 5.849659 4.197019 4.458622 4.079592 11.144206 35 H 7.404734 6.902267 6.580420 5.470640 10.794096 36 H 6.019955 4.874829 4.031711 2.575207 9.733818 37 H 10.052282 8.035300 8.076489 3.350152 7.730073 38 H 11.846856 9.955581 9.788751 4.091101 5.632997 39 H 13.944163 12.180122 11.881836 5.839025 3.491787 40 H 12.482370 11.275154 10.588584 4.862775 3.493093 41 H 10.065194 8.802955 8.150294 2.480568 5.648540 42 H 3.934050 3.307954 2.069108 4.966078 12.169199 43 H 4.155831 2.792438 2.085174 5.146333 12.506296 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536847 0.000000 14 C 4.054937 3.612939 1.517824 0.000000 15 C 4.648306 4.115866 2.694937 1.576180 0.000000 16 C 5.027080 5.030163 3.891592 2.589792 1.477061 17 C 5.737463 5.718872 4.986131 3.826820 2.449090 18 C 6.304439 5.854456 5.307237 4.375573 2.812552 19 C 5.799488 4.950648 4.520049 3.903513 2.440596 20 C 4.869305 3.899436 3.187470 2.689089 1.467800 21 C 5.471857 4.787239 2.599107 1.467585 1.586037 22 C 6.607363 6.172965 3.887437 2.619800 2.679884 23 C 8.505728 8.405341 6.089172 4.793031 4.887760 24 C 8.792852 8.376989 6.049967 4.835028 4.714248 25 C 10.190600 9.648019 7.335080 6.190036 5.939857 26 C 11.280836 10.866049 8.499031 7.333467 7.180819 27 C 12.570754 12.058847 9.709656 8.584824 8.346728 28 C 12.874733 12.167443 9.904955 8.852590 8.465663 29 C 11.940611 11.100736 8.933441 7.939702 7.450660 30 C 10.577311 9.797465 7.604972 6.570282 6.121347 31 C 14.269991 13.503930 11.266832 10.247655 9.819890 32 H 1.080236 3.137226 4.463161 4.871252 5.415303 33 H 3.151148 1.079553 2.875936 4.062145 4.425998 34 H 5.111408 5.455349 4.160070 2.758438 2.217991 35 H 7.357916 6.902306 6.352154 5.383927 3.811582 36 H 5.944014 4.883071 2.756833 2.175854 2.211829 37 H 9.280391 9.329729 7.031204 5.733945 5.865829 38 H 11.216995 10.979252 8.583640 7.387444 7.379617 39 H 13.424738 12.994861 10.614513 9.476347 9.296452 40 H 12.362280 11.380561 9.328227 8.420025 7.829799 41 H 9.898659 8.991804 6.910742 5.949471 5.391928 42 H 4.146413 2.666621 1.086123 2.177527 2.913916 43 H 3.904319 3.175807 1.092841 2.119792 3.566068 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781832 2.387771 1.353006 0.000000 20 C 2.439716 2.728369 2.347077 1.338354 0.000000 21 C 2.639228 3.739885 4.070979 3.655345 2.644567 22 C 3.098716 4.144597 4.660787 4.595741 3.858133 23 C 4.749018 5.605001 6.334515 6.635182 6.124400 24 C 4.811414 5.542695 5.966640 6.145846 5.721628 25 C 6.043982 6.588969 6.820215 7.023101 6.761762 26 C 7.161156 7.707017 8.047660 8.346281 8.090309 27 C 8.347455 8.780974 8.986919 9.287751 9.134589 28 C 8.575627 8.889899 8.868683 9.090917 9.046434 29 C 7.677655 7.950310 7.780306 7.900485 7.887837 30 C 6.370779 6.749048 6.679573 6.776645 6.657972 31 C 9.930889 10.168295 10.061510 10.287642 10.318196 32 H 5.552590 6.185622 6.878980 6.532087 5.709936 33 H 5.514285 6.117194 6.007222 4.923566 3.922156 34 H 1.082048 2.112145 3.396917 3.863788 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478096 4.393600 4.389320 3.711928 2.709432 37 H 5.579441 6.380690 7.197276 7.603389 7.135738 38 H 7.264149 7.900888 8.421315 8.772897 8.435985 39 H 9.232956 9.676716 9.953558 10.304686 10.143028 40 H 8.135385 8.303588 7.946697 7.991663 8.076178 41 H 5.778330 6.116288 5.891994 5.864657 5.767122 42 H 4.308442 5.250509 5.277286 4.279117 2.972928 43 H 4.677026 5.874026 6.294267 5.557453 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093735 4.721154 3.028610 2.508383 1.400587 27 C 7.279502 5.973870 4.409862 3.779600 2.421906 28 C 7.451408 6.309433 5.209334 4.270314 2.794514 29 C 6.492414 5.521795 4.950471 3.765377 2.422025 30 C 5.132771 4.136953 3.768391 2.486258 1.400036 31 C 8.829586 7.727410 6.620470 5.705550 4.229765 32 H 6.297057 7.320488 9.048922 9.455299 10.881075 33 H 5.004222 6.457178 8.793348 8.604228 9.780470 34 H 2.955120 3.066154 4.302764 4.668353 5.993452 35 H 4.916770 5.316858 6.744195 6.290569 6.954629 36 H 1.085129 2.129933 4.480062 3.913367 4.952053 37 H 4.931858 3.482863 1.080094 2.211295 2.943436 38 H 6.288316 4.840448 2.737643 2.738092 2.162679 39 H 8.220294 6.865256 5.071066 4.653253 3.404501 40 H 6.953424 6.157560 5.889796 4.632796 3.404733 41 H 4.484234 3.744113 4.035089 2.678957 2.147580 42 H 2.758804 4.154202 6.486344 6.218791 7.371937 43 H 3.081958 4.118639 6.094782 6.157262 7.448080 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914075 13.229641 13.601027 12.716256 11.343652 33 H 11.051730 12.176293 12.170661 11.035407 9.787361 34 H 6.966158 8.225465 8.627765 7.874581 6.549018 35 H 8.135682 8.954049 8.743288 7.664325 6.696493 36 H 6.254272 7.324226 7.326278 6.256819 4.969232 37 H 2.922789 4.252808 5.282605 5.303616 4.304190 38 H 1.084274 2.131149 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392273 2.144589 1.083313 42 H 8.612762 9.734906 9.782068 8.715186 7.447381 43 H 8.515113 9.743140 10.027320 9.145515 7.828109 31 32 33 34 35 31 C 0.000000 32 H 15.008789 0.000000 33 H 13.459396 4.166778 0.000000 34 H 10.014516 5.505075 6.080267 0.000000 35 H 9.845798 7.895449 7.002071 4.191046 0.000000 36 H 8.644327 6.866971 4.866051 3.964625 5.170760 37 H 6.622291 9.745366 9.771660 5.007316 7.547376 38 H 4.583020 11.782021 11.258124 6.909665 8.579300 39 H 2.675574 14.046868 13.148567 9.030541 9.908023 40 H 2.676266 13.178811 11.221691 8.456148 7.752774 41 H 4.596074 10.709194 8.915570 6.112038 5.939370 42 H 11.090692 5.195541 2.573253 4.784616 6.269206 43 H 11.391889 4.810907 3.530589 4.754606 7.325203 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591048 2.279946 0.000000 39 H 8.313205 4.706319 2.453945 0.000000 40 H 6.588371 6.321215 4.956457 4.302970 0.000000 41 H 4.192257 4.776100 4.296115 4.955309 2.475528 42 H 2.492070 7.491975 8.824301 10.689304 8.994950 43 H 3.226170 6.971184 8.516662 10.593756 9.603696 41 42 43 41 H 0.000000 42 H 6.655163 0.000000 43 H 7.230198 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257170 0.0643487 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7245997889 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6904561422 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 102. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2489 2406. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 102. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2292 39. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001356 -0.000000264 -0.000000127 2 9 -0.000000231 -0.000001742 -0.000000021 3 9 -0.000001160 0.000001147 0.000000085 4 8 0.000001167 0.000000646 -0.000000059 5 1 0.000001282 0.000000788 -0.000000099 6 7 0.000000137 0.000002016 0.000000083 7 7 0.000000858 0.000001463 -0.000000044 8 7 0.000000322 0.000001811 -0.000000017 9 7 0.000000040 -0.000000146 -0.000000043 10 7 -0.000001158 -0.000001927 0.000000046 11 6 0.000000799 0.000001637 -0.000000045 12 6 -0.000000073 0.000002092 0.000000012 13 6 0.000000236 0.000001705 0.000000055 14 6 0.000000383 0.000000936 -0.000000016 15 6 -0.000000177 0.000000180 0.000000079 16 6 -0.000000001 -0.000000499 -0.000000047 17 6 -0.000000402 -0.000001048 0.000000028 18 6 -0.000001215 -0.000000835 0.000000093 19 6 -0.000001623 -0.000000257 0.000000125 20 6 -0.000001041 0.000000468 0.000000077 21 6 0.000000019 0.000000577 -0.000000022 22 6 0.000000419 0.000000098 -0.000000008 23 6 0.000001203 -0.000000739 -0.000000099 24 6 0.000000475 -0.000000558 -0.000000051 25 6 0.000000138 -0.000000868 -0.000000024 26 6 0.000000583 -0.000001224 -0.000000054 27 6 0.000000257 -0.000001485 -0.000000057 28 6 -0.000000540 -0.000001414 0.000000036 29 6 -0.000000986 -0.000001083 0.000000065 30 6 -0.000000642 -0.000000785 0.000000038 31 6 -0.000000843 -0.000001722 0.000000020 32 1 0.000001145 0.000001446 -0.000000062 33 1 -0.000000654 0.000002383 0.000000095 34 1 0.000000645 -0.000000657 -0.000000068 35 1 -0.000001632 -0.000001418 0.000000120 36 1 -0.000000422 0.000000918 0.000000050 37 1 0.000001650 -0.000001071 -0.000000141 38 1 0.000001208 -0.000001285 -0.000000124 39 1 0.000000615 -0.000001767 -0.000000089 40 1 -0.000001597 -0.000001006 0.000000107 41 1 -0.000000998 -0.000000526 0.000000072 42 1 -0.000000282 0.000001947 0.000000055 43 1 0.000000740 0.000002069 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002383 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000028 Search for a local minimum. Step number 157 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= -2.55D-11 DEPred=-3.16D-11 R= 8.06D-01 Trust test= 8.06D-01 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.60482932D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89087 0.10913 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 -0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 -0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 -0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 -0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 -0.00000 -0.00000 -0.00000 -0.00000 2.97855 R22 2.77333 -0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 -0.00000 0.00000 0.00000 2.04477 R28 2.73388 -0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 0.00000 0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 0.00000 -0.00000 0.00000 0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 -0.00000 0.00000 0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 -0.00000 0.00000 0.00000 2.00804 A24 2.11434 0.00000 0.00000 -0.00000 0.00000 2.11434 A25 2.11269 0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 -0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 0.00000 -0.00000 0.00000 0.00000 2.09810 A32 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00000 2.11885 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 -0.00000 0.00000 0.00000 2.02696 A46 2.12946 -0.00000 0.00000 -0.00000 -0.00000 2.12946 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 -0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 0.00000 0.00000 2.10238 A54 2.24898 0.00000 0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 0.00000 -0.00000 1.99704 A56 2.07819 0.00000 -0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07705 -0.00000 -0.00000 0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 0.00000 -0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 0.00000 0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 -0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 0.00000 0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 0.00000 0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 -0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 -0.00000 -0.00000 3.12291 D5 -0.84932 -0.00000 -0.00000 -0.00001 -0.00001 -0.84933 D6 1.68033 0.00000 -0.00000 -0.00001 -0.00001 1.68033 D7 2.90252 -0.00000 -0.00000 -0.00001 -0.00001 2.90251 D8 -0.00796 -0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 0.00000 -0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 0.00000 0.00000 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 -0.00000 0.00000 0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 -0.00000 -0.00000 -0.00001 0.01966 D20 -0.84169 0.00000 0.00000 0.00001 0.00001 -0.84167 D21 -2.99534 0.00000 0.00000 0.00001 0.00001 -2.99533 D22 1.21490 0.00000 0.00000 0.00001 0.00001 1.21492 D23 2.27159 0.00000 0.00000 0.00002 0.00002 2.27161 D24 0.11793 0.00000 0.00000 0.00002 0.00002 0.11795 D25 -1.95501 0.00000 0.00000 0.00002 0.00002 -1.95499 D26 -0.00365 -0.00000 -0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13043 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D30 1.17677 0.00000 0.00000 0.00000 0.00000 1.17677 D31 -1.31006 0.00000 0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61581 -0.00000 0.00000 -0.00000 -0.00000 -2.61581 D33 -2.99542 0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 0.00000 0.00000 -0.00000 -0.00000 0.80093 D35 -0.50483 -0.00000 0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89807 0.00000 0.00000 0.00000 0.00000 -0.89807 D37 2.89829 0.00000 0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 -0.00000 0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 0.00000 0.00000 0.00000 0.00000 -0.03307 D40 -2.58384 0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 0.00000 0.00000 0.00000 0.00000 2.44362 D42 -0.10716 0.00000 0.00000 0.00000 0.00000 -0.10715 D43 0.08074 -0.00000 -0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 0.00000 -0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 0.00000 0.00000 -0.00000 -0.00000 0.19780 D47 -2.87879 -0.00000 -0.00000 -0.00000 -0.00001 -2.87880 D48 0.27921 -0.00000 -0.00000 -0.00000 -0.00000 0.27920 D49 -0.25759 -0.00000 -0.00000 -0.00000 -0.00001 -0.25760 D50 2.90040 -0.00000 -0.00000 -0.00000 -0.00000 2.90040 D51 2.30482 -0.00000 -0.00000 -0.00001 -0.00001 2.30481 D52 -0.82037 -0.00000 -0.00000 -0.00000 -0.00000 -0.82038 D53 0.02711 -0.00000 0.00000 0.00001 0.00001 0.02712 D54 3.06910 -0.00000 0.00000 0.00001 0.00001 3.06911 D55 -2.54458 0.00000 0.00000 0.00001 0.00001 -2.54457 D56 0.49741 0.00000 0.00000 0.00000 0.00001 0.49742 D57 1.18259 0.00000 0.00000 0.00001 0.00001 1.18260 D58 -2.05860 0.00000 0.00000 0.00001 0.00001 -2.05860 D59 -0.23422 -0.00000 0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 -0.00000 0.00000 0.00000 0.00000 -2.57215 D61 2.28111 -0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05682 -0.00000 -0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D64 -0.20668 -0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 -0.00000 -0.00000 -0.00000 2.91833 D67 -2.84725 0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46481 0.00000 0.00000 0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 -0.00000 -0.00000 2.70798 D73 2.79025 -0.00000 -0.00000 -0.00001 -0.00001 2.79024 D74 -0.24871 -0.00000 -0.00000 -0.00000 -0.00000 -0.24871 D75 -0.05480 0.00000 -0.00000 0.00001 0.00001 -0.05479 D76 3.07013 0.00000 -0.00000 0.00001 0.00001 3.07014 D77 1.28102 -0.00000 -0.00000 0.00001 0.00001 1.28102 D78 -1.87724 0.00000 -0.00000 0.00001 0.00001 -1.87723 D79 -2.67223 -0.00000 -0.00000 0.00001 0.00001 -2.67222 D80 0.45270 0.00000 -0.00000 0.00001 0.00001 0.45271 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D83 -3.12192 0.00000 -0.00000 0.00000 0.00000 -3.12192 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95256 -0.00000 -0.00000 0.00000 0.00000 -2.95256 D86 0.18960 -0.00000 -0.00000 0.00000 0.00000 0.18960 D87 0.19957 -0.00000 -0.00000 0.00000 0.00000 0.19957 D88 -2.94145 -0.00000 -0.00000 0.00000 0.00000 -2.94145 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 0.00000 0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 -0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.885490D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721795 5.243769 7.310620 2 9 0 -1.084176 8.017430 3.886578 3 9 0 3.937973 9.708416 4.055858 4 8 0 3.114101 5.633793 4.849462 5 1 0 3.284146 5.418553 3.910721 6 7 0 5.213043 7.482203 0.928343 7 7 0 4.354773 6.046532 2.436337 8 7 0 4.959649 7.083870 3.063290 9 7 0 2.065427 7.505619 8.473206 10 7 0 -0.534346 9.408718 15.377013 11 6 0 4.530798 6.334510 1.159233 12 6 0 5.460302 7.926984 2.149622 13 6 0 4.959977 7.156854 4.514398 14 6 0 3.561062 6.918544 5.052950 15 6 0 2.448738 8.030807 4.953219 16 6 0 1.090564 7.559627 4.614003 17 6 0 0.150182 8.435687 4.211087 18 6 0 0.392177 9.854500 4.357278 19 6 0 1.681682 10.263478 4.334101 20 6 0 2.691147 9.395236 4.469476 21 6 0 3.116196 7.540181 6.305735 22 6 0 2.334976 6.873597 7.367695 23 6 0 1.062589 5.467382 8.877202 24 6 0 1.343713 6.721205 9.345026 25 6 0 0.941887 7.282064 10.649764 26 6 0 0.408170 6.470605 11.658885 27 6 0 0.024727 7.012439 12.875017 28 6 0 0.177402 8.385441 13.100770 29 6 0 0.716130 9.205946 12.103697 30 6 0 1.093972 8.652879 10.890258 31 6 0 -0.216151 8.951370 14.359654 32 1 0 4.154102 5.693278 0.375760 33 1 0 5.983925 8.833300 2.413907 34 1 0 0.855413 6.507560 4.707206 35 1 0 -0.445390 10.491020 4.637738 36 1 0 3.761023 8.313041 6.711183 37 1 0 0.503649 4.675714 9.354119 38 1 0 0.298302 5.402915 11.505205 39 1 0 -0.386229 6.376957 13.651016 40 1 0 0.835016 10.268809 12.280759 41 1 0 1.511560 9.282071 10.113532 42 1 0 5.357474 8.124366 4.806939 43 1 0 5.603530 6.368726 4.913139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224053 0.000000 3 F 5.952982 5.301894 0.000000 4 O 2.854458 4.922845 4.232154 0.000000 5 H 3.745771 5.083010 4.341829 0.977998 0.000000 6 N 7.611363 6.978008 4.045143 4.816363 4.107782 7 N 5.597824 5.964042 4.025663 2.744594 1.927280 8 N 5.648847 6.170669 2.986177 2.949437 2.509727 9 N 2.566253 5.587406 5.279366 4.211291 5.163080 10 N 9.354340 11.587411 12.176207 11.763951 12.727064 11 C 6.849801 6.465181 4.486102 4.014452 3.156549 12 C 6.914620 6.771661 3.020715 4.248826 3.758903 13 C 4.686637 6.137306 2.786614 2.416452 2.488881 14 C 3.359293 4.913880 2.986576 1.375416 1.905609 15 C 3.722010 3.690445 2.416082 2.489809 2.934038 16 C 3.610179 2.338424 3.610617 2.803387 3.144933 17 C 4.718623 1.343088 3.998912 4.128311 4.360625 18 C 5.634621 2.403332 3.561582 5.046334 5.314182 19 C 5.835987 3.590958 2.340164 4.873542 5.120590 20 C 5.123126 4.060934 1.350458 3.804174 4.059294 21 C 2.868389 4.870648 3.230868 2.398968 3.203998 22 C 1.742294 5.011699 4.644789 2.913014 3.868947 23 C 1.714274 6.001472 7.035592 4.523171 5.440922 24 C 2.542552 6.113059 6.605219 4.952457 5.915561 25 C 3.989084 7.098336 7.638279 6.409276 7.373843 26 C 4.705120 8.064026 8.986042 7.374995 8.331393 27 C 6.080358 9.112173 10.017951 8.709445 9.670724 28 C 6.766173 9.307435 9.884463 9.180406 10.144521 29 C 6.299508 8.495570 8.683344 8.434125 9.384237 30 C 4.982971 7.362041 7.477401 7.048902 7.998229 31 C 8.197001 10.550404 11.135442 10.608517 11.572082 32 H 7.362774 6.720646 5.450795 4.593381 3.650786 33 H 7.418104 7.265842 2.765456 4.940108 4.603233 34 H 3.020852 2.591360 4.491315 2.425979 2.778321 35 H 6.274920 2.662881 4.490537 6.025567 6.337816 36 H 3.733391 5.616203 3.004852 3.326092 4.055622 37 H 2.445906 6.601686 8.074295 5.293799 6.157399 38 H 4.432404 8.172539 9.342233 7.230556 8.160374 39 H 6.777058 9.925852 11.039221 9.501156 10.452921 40 H 7.123180 8.900240 8.808597 9.049960 9.979017 41 H 4.920203 6.863826 6.539469 6.602159 7.519555 42 H 5.271093 6.507946 2.255730 3.352236 3.524673 43 H 4.699075 6.964012 3.829169 2.596428 2.699483 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175145 6.619202 6.149926 0.000000 10 N 15.668695 14.236182 13.682714 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402977 12 C 1.323061 2.200114 1.340256 7.189607 14.597781 13 C 3.609666 2.432576 1.452942 4.916525 12.379615 14 C 4.478743 2.870025 2.437647 3.778854 11.382426 15 C 4.913449 3.728942 3.282254 3.579533 10.929452 16 C 5.530363 4.205561 4.195339 3.980794 11.040917 17 C 6.108854 5.151347 5.125994 4.764331 11.229126 18 C 6.373864 5.821752 5.496599 5.025721 11.067598 19 C 5.639609 5.341306 4.740246 4.988511 11.295455 20 C 4.749661 4.256186 3.530704 4.471245 11.374461 21 C 5.772042 4.328660 3.757657 2.408992 9.955199 22 C 7.079472 5.392765 5.045892 1.301639 8.877445 23 C 9.190763 7.256627 7.183430 2.307229 7.767360 24 C 9.294697 7.566482 7.257184 1.377042 6.865472 25 C 10.620210 8.979684 8.586983 2.459618 5.389694 26 C 11.800621 10.040463 9.745578 3.737152 4.831700 27 C 13.033124 11.342324 10.983102 4.876845 3.509231 28 C 13.203845 11.689785 11.194418 5.074749 2.595180 29 C 12.168897 10.801827 10.209780 4.229914 3.509901 30 C 10.843292 9.428396 8.869423 2.846413 4.832565 31 C 14.561412 13.095683 12.565201 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556622 16.150035 33 H 2.150959 3.228113 2.128696 7.337061 14.521056 34 H 5.849673 4.197012 4.458625 4.079584 11.144188 35 H 7.404759 6.902260 6.580425 5.470615 10.794041 36 H 6.019959 4.874825 4.031711 2.575209 9.733823 37 H 10.052287 8.035298 8.076489 3.350152 7.730072 38 H 11.846861 9.955580 9.788753 4.091101 5.632997 39 H 13.944169 12.180120 11.881838 5.839025 3.491787 40 H 12.482374 11.275148 10.588587 4.862776 3.493093 41 H 10.065197 8.802948 8.150295 2.480568 5.648540 42 H 3.934049 3.307953 2.069108 4.966079 12.169206 43 H 4.155828 2.792445 2.085175 5.146337 12.506308 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612946 1.517824 0.000000 15 C 4.648303 4.115879 2.694935 1.576179 0.000000 16 C 5.027082 5.030182 3.891593 2.589792 1.477062 17 C 5.737469 5.718898 4.986134 3.826821 2.449091 18 C 6.304443 5.854482 5.307238 4.375572 2.812552 19 C 5.799486 4.950669 4.520048 3.903511 2.440595 20 C 4.869298 3.899450 3.187469 2.689089 1.467800 21 C 5.471857 4.787246 2.599106 1.467586 1.586037 22 C 6.607363 6.172971 3.887437 2.619800 2.679882 23 C 8.505729 8.405347 6.089171 4.793031 4.887759 24 C 8.792852 8.376995 6.049969 4.835028 4.714245 25 C 10.190600 9.648026 7.335083 6.190037 5.939852 26 C 11.280836 10.866055 8.499034 7.333468 7.180815 27 C 12.570754 12.058854 9.709660 8.584825 8.346723 28 C 12.874731 12.167451 9.904960 8.852591 8.465656 29 C 11.940608 11.100744 8.933446 7.939703 7.450652 30 C 10.577308 9.797473 7.604977 6.570283 6.121339 31 C 14.269989 13.503939 11.266838 10.247656 9.819882 32 H 1.080236 3.137226 4.463162 4.871250 5.415297 33 H 3.151148 1.079554 2.875935 4.062154 4.426019 34 H 5.111410 5.455365 4.160072 2.758439 2.217991 35 H 7.357922 6.902333 6.352154 5.383924 3.811581 36 H 5.944013 4.883076 2.756832 2.175855 2.211829 37 H 9.280393 9.329735 7.031203 5.733945 5.865828 38 H 11.216997 10.979258 8.583641 7.387444 7.379614 39 H 13.424739 12.994868 10.614516 9.476348 9.296447 40 H 12.362275 11.380569 9.328233 8.420026 7.829789 41 H 9.898655 8.991812 6.910747 5.949471 5.391919 42 H 4.146412 2.666621 1.086123 2.177527 2.913915 43 H 3.904322 3.175800 1.092841 2.119793 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639226 3.739882 4.070975 3.655341 2.644568 22 C 3.098712 4.144589 4.660779 4.595735 3.858134 23 C 4.749014 5.604992 6.334506 6.635177 6.124401 24 C 4.811404 5.542679 5.966623 6.145835 5.721626 25 C 6.043969 6.588945 6.820189 7.023085 6.761758 26 C 7.161145 7.706996 8.047637 8.346267 8.090306 27 C 8.347441 8.780948 8.986890 9.287733 9.134584 28 C 8.575608 8.889867 8.868648 9.090895 9.046427 29 C 7.677635 7.950275 7.780268 7.900461 7.887829 30 C 6.370760 6.749017 6.679538 6.776623 6.657965 31 C 9.930869 10.168261 10.061472 10.287619 10.318188 32 H 5.552587 6.185622 6.878978 6.532079 5.709925 33 H 5.514312 6.117230 6.007261 4.923601 3.922183 34 H 1.082048 2.112145 3.396917 3.863786 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478095 4.393597 4.389315 3.711925 2.709434 37 H 5.579438 6.380683 7.197268 7.603384 7.135739 38 H 7.264141 7.900873 8.421299 8.772886 8.435983 39 H 9.232943 9.676692 9.953531 10.304669 10.143024 40 H 8.135363 8.303550 7.946654 7.991636 8.076169 41 H 5.778310 6.116254 5.891956 5.864633 5.767113 42 H 4.308442 5.250509 5.277285 4.279115 2.972927 43 H 4.677027 5.874028 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539610 1.475930 0.000000 26 C 6.093736 4.721154 3.028610 2.508383 1.400587 27 C 7.279503 5.973870 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794514 29 C 6.492415 5.521795 4.950471 3.765377 2.422025 30 C 5.132771 4.136954 3.768391 2.486258 1.400036 31 C 8.829587 7.727410 6.620470 5.705550 4.229765 32 H 6.297055 7.320487 9.048922 9.455297 10.881072 33 H 5.004233 6.457188 8.793357 8.604238 9.780481 34 H 2.955120 3.066152 4.302761 4.668346 5.993440 35 H 4.916762 5.316845 6.744181 6.290544 6.954594 36 H 1.085129 2.129933 4.480062 3.913369 4.952056 37 H 4.931858 3.482863 1.080094 2.211295 2.943435 38 H 6.288316 4.840448 2.737643 2.738091 2.162679 39 H 8.220294 6.865256 5.071066 4.653253 3.404501 40 H 6.953425 6.157560 5.889795 4.632796 3.404733 41 H 4.484234 3.744113 4.035088 2.678957 2.147580 42 H 2.758802 4.154202 6.486343 6.218792 7.371940 43 H 3.081957 4.118639 6.094781 6.157265 7.448085 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914073 13.229639 13.601021 12.716249 11.343646 33 H 11.051741 12.176304 12.170675 11.035422 9.787375 34 H 6.966149 8.225452 8.627749 7.874564 6.549002 35 H 8.135650 8.954010 8.743240 7.664273 6.696447 36 H 6.254274 7.324228 7.326282 6.256824 4.969237 37 H 2.922789 4.252807 5.282605 5.303615 4.304189 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612764 9.734909 9.782073 8.715192 7.447386 43 H 8.515118 9.743147 10.027329 9.145525 7.828118 31 32 33 34 35 31 C 0.000000 32 H 15.008782 0.000000 33 H 13.459411 4.166778 0.000000 34 H 10.014499 5.505073 6.080289 0.000000 35 H 9.845746 7.895449 7.002110 4.191046 0.000000 36 H 8.644332 6.866969 4.866061 3.964625 5.170752 37 H 6.622290 9.745367 9.771668 5.007314 7.547364 38 H 4.583020 11.782022 11.258132 6.909659 8.579276 39 H 2.675573 14.046866 13.148578 9.030530 9.907986 40 H 2.676266 13.178802 11.221707 8.456129 7.752715 41 H 4.596074 10.709186 8.915585 6.112020 5.939320 42 H 11.090699 5.195540 2.573252 4.784617 6.269203 43 H 11.391900 4.810912 3.530579 4.754607 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591048 2.279947 0.000000 39 H 8.313206 4.706319 2.453945 0.000000 40 H 6.588378 6.321214 4.956457 4.302970 0.000000 41 H 4.192264 4.776099 4.296114 4.955309 2.475528 42 H 2.492068 7.491974 8.824301 10.689307 8.994957 43 H 3.226168 6.971182 8.516664 10.593762 9.603708 41 42 43 41 H 0.000000 42 H 6.655168 0.000000 43 H 7.230206 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257175 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7250034469 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6908597914 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000012 -0.000008 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 919. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3327 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 919. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1946 1823. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001336 -0.000000307 -0.000000053 2 9 -0.000000158 -0.000001721 -0.000000002 3 9 -0.000001288 0.000001147 0.000000190 4 8 0.000001097 0.000000590 -0.000000150 5 1 0.000001268 0.000000758 -0.000000028 6 7 0.000000210 0.000001991 -0.000000145 7 7 0.000001053 0.000001582 -0.000000037 8 7 0.000000442 0.000001682 0.000000047 9 7 0.000000015 -0.000000064 0.000000118 10 7 -0.000001098 -0.000001957 0.000000045 11 6 0.000000721 0.000001566 -0.000000005 12 6 -0.000000418 0.000002188 0.000000189 13 6 0.000000379 0.000001738 -0.000000092 14 6 0.000000488 0.000000887 0.000000007 15 6 -0.000000332 0.000000327 -0.000000092 16 6 0.000000103 -0.000000519 0.000000035 17 6 -0.000000612 -0.000001077 -0.000000027 18 6 -0.000001379 -0.000000978 0.000000055 19 6 -0.000001278 -0.000000068 0.000000107 20 6 -0.000000962 0.000000375 0.000000071 21 6 0.000000101 0.000000598 0.000000078 22 6 0.000000359 0.000000027 -0.000000123 23 6 0.000001147 -0.000000654 -0.000000139 24 6 0.000000492 -0.000000667 -0.000000013 25 6 0.000000134 -0.000000889 -0.000000039 26 6 0.000000581 -0.000001221 -0.000000128 27 6 0.000000247 -0.000001640 -0.000000068 28 6 -0.000000479 -0.000001451 -0.000000060 29 6 -0.000000925 -0.000000974 -0.000000027 30 6 -0.000000644 -0.000000829 0.000000035 31 6 -0.000000961 -0.000001611 0.000000191 32 1 0.000001193 0.000001432 -0.000000069 33 1 -0.000000675 0.000002426 0.000000100 34 1 0.000000651 -0.000000671 -0.000000059 35 1 -0.000001684 -0.000001376 0.000000095 36 1 -0.000000413 0.000000954 0.000000045 37 1 0.000001679 -0.000001043 -0.000000171 38 1 0.000001195 -0.000001250 -0.000000101 39 1 0.000000618 -0.000001774 -0.000000071 40 1 -0.000001584 -0.000001003 0.000000121 41 1 -0.000001011 -0.000000514 0.000000092 42 1 -0.000000285 0.000001898 0.000000068 43 1 0.000000678 0.000002091 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002426 RMS 0.000000901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000052 Search for a local minimum. Step number 158 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= -7.73D-12 DEPred=-5.89D-12 R= 1.31D+00 Trust test= 1.31D+00 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-5.41040476D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38950847D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 -0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 -0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 0.00000 0.00000 0.00000 0.00000 2.97855 R22 2.77334 0.00000 0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 -0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 0.00000 0.00000 0.00000 2.58414 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 -0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86616 A3 1.79420 -0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 -0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 0.00000 0.00000 -0.00000 -0.00000 2.09532 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 -0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 -0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 -0.00000 0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 -0.00000 0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89003 A17 1.90531 0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 0.00000 -0.00001 -0.00001 2.00475 A23 2.00804 -0.00000 0.00000 -0.00000 -0.00000 2.00803 A24 2.11434 -0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 -0.00000 0.00000 0.00001 0.00001 2.11270 A26 2.02454 0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 -0.00000 0.00000 -0.00000 -0.00000 2.16551 A28 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00001 0.00001 2.07617 A30 2.09336 -0.00000 0.00000 -0.00001 -0.00001 2.09335 A31 2.09810 0.00000 0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 0.00000 0.00000 0.00000 2.08389 A37 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 -0.00000 0.00000 -0.00001 -0.00001 2.11885 A41 2.05895 -0.00000 0.00000 -0.00000 -0.00000 2.05894 A42 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19299 A45 2.02696 -0.00000 0.00000 -0.00000 -0.00000 2.02696 A46 2.12946 0.00000 0.00000 0.00001 0.00001 2.12946 A47 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 -0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 -0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07705 0.00000 0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00001 0.00001 0.00667 D2 3.13245 0.00000 0.00000 0.00001 0.00001 3.13246 D3 -0.00769 -0.00000 0.00000 -0.00001 -0.00001 -0.00770 D4 3.12291 0.00000 0.00000 0.00001 0.00001 3.12292 D5 -0.84933 0.00000 0.00000 0.00001 0.00001 -0.84932 D6 1.68033 -0.00000 0.00000 0.00001 0.00001 1.68034 D7 2.90251 0.00000 0.00000 0.00001 0.00001 2.90252 D8 -0.00796 -0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00001 0.00001 0.00704 D11 -3.13234 0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00001 0.00001 -0.00073 D13 3.11802 0.00000 0.00000 -0.00001 -0.00001 3.11801 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 -0.00001 -0.00001 -0.00422 D17 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 0.00001 0.00001 -3.11980 D19 0.01966 -0.00000 0.00000 0.00001 0.00001 0.01968 D20 -0.84167 -0.00000 0.00000 -0.00003 -0.00003 -0.84170 D21 -2.99533 -0.00000 0.00000 -0.00003 -0.00003 -2.99536 D22 1.21492 -0.00000 0.00000 -0.00003 -0.00003 1.21488 D23 2.27161 -0.00000 0.00000 -0.00005 -0.00005 2.27156 D24 0.11795 -0.00000 0.00000 -0.00005 -0.00005 0.11790 D25 -1.95499 -0.00000 0.00000 -0.00005 -0.00005 -1.95504 D26 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 -0.00000 -0.00000 -3.13043 D28 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13483 -0.00000 0.00000 -0.00001 -0.00001 -3.13483 D30 1.17677 -0.00000 0.00000 0.00000 0.00000 1.17678 D31 -1.31006 -0.00000 0.00000 0.00001 0.00001 -1.31004 D32 -2.61581 0.00000 0.00000 0.00001 0.00001 -2.61581 D33 -2.99542 -0.00000 0.00000 0.00001 0.00001 -2.99542 D34 0.80093 -0.00000 0.00000 0.00001 0.00001 0.80095 D35 -0.50483 -0.00000 0.00000 0.00001 0.00001 -0.50482 D36 -0.89807 -0.00000 0.00000 0.00001 0.00001 -0.89806 D37 2.89829 -0.00000 0.00000 0.00001 0.00001 2.89830 D38 1.59253 -0.00000 0.00000 0.00001 0.00001 1.59254 D39 -0.03307 -0.00000 0.00000 -0.00001 -0.00001 -0.03308 D40 -2.58384 -0.00000 0.00000 -0.00001 -0.00001 -2.58385 D41 2.44362 0.00000 0.00000 -0.00002 -0.00002 2.44360 D42 -0.10715 0.00000 0.00000 -0.00002 -0.00002 -0.10717 D43 0.08074 -0.00000 0.00000 0.00001 0.00001 0.08075 D44 2.67714 -0.00000 0.00000 0.00001 0.00001 2.67715 D45 -2.39860 -0.00000 0.00000 0.00001 0.00001 -2.39859 D46 0.19780 -0.00000 0.00000 0.00001 0.00001 0.19781 D47 -2.87880 0.00000 0.00000 0.00001 0.00001 -2.87879 D48 0.27920 0.00000 0.00000 0.00001 0.00001 0.27921 D49 -0.25760 0.00000 0.00000 0.00001 0.00001 -0.25759 D50 2.90040 0.00000 0.00000 0.00001 0.00001 2.90040 D51 2.30481 0.00000 0.00000 0.00001 0.00001 2.30482 D52 -0.82038 0.00000 0.00000 0.00000 0.00000 -0.82037 D53 0.02712 -0.00000 0.00000 -0.00002 -0.00002 0.02711 D54 3.06911 0.00000 0.00000 -0.00001 -0.00001 3.06910 D55 -2.54457 -0.00000 0.00000 -0.00002 -0.00002 -2.54459 D56 0.49742 -0.00000 0.00000 -0.00001 -0.00001 0.49741 D57 1.18260 -0.00000 0.00000 -0.00002 -0.00002 1.18258 D58 -2.05860 -0.00000 0.00000 -0.00001 -0.00001 -2.05861 D59 -0.23421 -0.00000 0.00000 -0.00000 -0.00000 -0.23422 D60 -2.57215 -0.00000 0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 -0.00000 0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 0.00000 0.00000 -0.00000 -0.00000 -0.20669 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 0.00000 -0.00000 -0.00000 -2.84725 D68 0.46482 -0.00000 0.00000 -0.00001 -0.00001 0.46481 D69 0.48524 -0.00000 0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 0.00000 -0.00000 -0.00000 -2.48589 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00001 0.00001 2.70799 D73 2.79024 0.00000 0.00000 0.00001 0.00001 2.79026 D74 -0.24871 -0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05479 -0.00000 0.00000 -0.00007 -0.00007 -0.05485 D76 3.07014 -0.00000 0.00000 -0.00007 -0.00007 3.07008 D77 1.28102 -0.00000 0.00000 -0.00006 -0.00006 1.28096 D78 -1.87723 -0.00000 0.00000 -0.00006 -0.00006 -1.87729 D79 -2.67222 -0.00000 0.00000 -0.00006 -0.00006 -2.67228 D80 0.45271 -0.00000 0.00000 -0.00006 -0.00006 0.45264 D81 0.00751 0.00000 0.00000 0.00001 0.00001 0.00752 D82 3.13898 0.00000 0.00000 0.00001 0.00001 3.13899 D83 -3.12192 -0.00000 0.00000 -0.00001 -0.00001 -3.12192 D84 0.00956 0.00000 0.00000 -0.00001 -0.00001 0.00955 D85 -2.95256 -0.00000 0.00000 -0.00006 -0.00006 -2.95262 D86 0.18960 -0.00000 0.00000 -0.00006 -0.00006 0.18954 D87 0.19957 -0.00000 0.00000 -0.00006 -0.00006 0.19951 D88 -2.94145 -0.00000 0.00000 -0.00006 -0.00006 -2.94151 D89 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 0.00000 -0.00001 -0.00001 0.02178 D91 0.00896 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D92 -3.12037 0.00000 0.00000 -0.00001 -0.00001 -3.12038 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00635 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00697 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 0.00000 0.00000 3.12472 D100 -0.01066 -0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000425 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-4.554380D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721708 5.243810 7.310593 2 9 0 -1.084169 8.017346 3.886429 3 9 0 3.937945 9.708439 4.055884 4 8 0 3.114115 5.633802 4.849485 5 1 0 3.284190 5.418545 3.910754 6 7 0 5.213055 7.482215 0.928376 7 7 0 4.354845 6.046516 2.436378 8 7 0 4.959668 7.083888 3.063326 9 7 0 2.065400 7.505634 8.473210 10 7 0 -0.534206 9.408679 15.377093 11 6 0 4.530865 6.334491 1.159273 12 6 0 5.460281 7.927022 2.149653 13 6 0 4.959973 7.156888 4.514433 14 6 0 3.561053 6.918565 5.052963 15 6 0 2.448707 8.030804 4.953189 16 6 0 1.090555 7.559594 4.613935 17 6 0 0.150170 8.435631 4.210975 18 6 0 0.392132 9.854450 4.357155 19 6 0 1.681630 10.263458 4.334021 20 6 0 2.691105 9.395234 4.469444 21 6 0 3.116145 7.540210 6.305728 22 6 0 2.334925 6.873624 7.367686 23 6 0 1.062515 5.467416 8.877182 24 6 0 1.343677 6.721223 9.345025 25 6 0 0.941882 7.282071 10.649778 26 6 0 0.408092 6.470620 11.658867 27 6 0 0.024685 7.012443 12.875015 28 6 0 0.177469 8.385425 13.100818 29 6 0 0.716270 9.205921 12.103775 30 6 0 1.094075 8.652865 10.890320 31 6 0 -0.216045 8.951342 14.359718 32 1 0 4.154207 5.693232 0.375803 33 1 0 5.983857 8.833366 2.413934 34 1 0 0.855420 6.507524 4.707144 35 1 0 -0.445459 10.490957 4.637572 36 1 0 3.760946 8.313092 6.711178 37 1 0 0.503566 4.675750 9.354092 38 1 0 0.298134 5.402945 11.505150 39 1 0 -0.386329 6.376967 13.650989 40 1 0 0.835241 10.268768 12.280875 41 1 0 1.511718 9.282051 10.113619 42 1 0 5.357455 8.124406 4.806971 43 1 0 5.603528 6.368770 4.913191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224017 0.000000 3 F 5.952961 5.301899 0.000000 4 O 2.854460 4.922839 4.232158 0.000000 5 H 3.745770 5.083003 4.341849 0.977998 0.000000 6 N 7.611350 6.977927 4.045156 4.816355 4.107777 7 N 5.597832 5.964033 4.025703 2.744601 1.927287 8 N 5.648854 6.170641 2.986195 2.949437 2.509727 9 N 2.566252 5.587504 5.279350 4.211287 5.163081 10 N 9.354342 11.587650 12.176196 11.763948 12.727068 11 C 6.849795 6.465136 4.486138 4.014451 3.156549 12 C 6.914611 6.771586 3.020707 4.248817 3.758896 13 C 4.686655 6.137298 2.786615 2.416452 2.488878 14 C 3.359298 4.913879 2.986572 1.375417 1.905612 15 C 3.721991 3.690443 2.416080 2.489807 2.934042 16 C 3.610149 2.338424 3.610621 2.803382 3.144931 17 C 4.718590 1.343088 3.998916 4.128306 4.360622 18 C 5.634588 2.403331 3.561583 5.046330 5.314182 19 C 5.835962 3.590961 2.340163 4.873543 5.120599 20 C 5.123103 4.060933 1.350458 3.804174 4.059303 21 C 2.868389 4.870657 3.230847 2.398966 3.203998 22 C 1.742294 5.011731 4.644769 2.913010 3.868946 23 C 1.714274 6.001501 7.035572 4.523172 5.440922 24 C 2.542552 6.113153 6.605202 4.952455 5.915562 25 C 3.989084 7.098479 7.638265 6.409273 7.373845 26 C 4.705118 8.064118 8.986027 7.374992 8.331391 27 C 6.080357 9.112304 10.017937 8.709441 9.670723 28 C 6.766175 9.307641 9.884450 9.180403 10.144524 29 C 6.299510 8.495827 8.683333 8.434122 9.384244 30 C 4.982974 7.362277 7.477389 7.048900 7.998236 31 C 8.197002 10.550629 11.135430 10.608513 11.572085 32 H 7.362767 6.720608 5.450840 4.593382 3.650788 33 H 7.418093 7.265750 2.765413 4.940095 4.603224 34 H 3.020824 2.591359 4.491319 2.425974 2.778315 35 H 6.274888 2.662879 4.490537 6.025564 6.337816 36 H 3.733400 5.616209 3.004814 3.326091 4.055623 37 H 2.445905 6.601705 8.074275 5.293799 6.157398 38 H 4.432402 8.172561 9.342219 7.230554 8.160369 39 H 6.777056 9.925949 11.039207 9.501151 10.452917 40 H 7.123183 8.900549 8.808588 9.049957 9.979026 41 H 4.920208 6.864110 6.539459 6.602158 7.519566 42 H 5.271111 6.507947 2.255726 3.352236 3.524673 43 H 4.699106 6.964003 3.829168 2.596424 2.699470 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175133 6.619209 6.149919 0.000000 10 N 15.668685 14.236189 13.682696 7.618604 0.000000 11 C 1.354978 1.320950 2.090666 7.806649 15.402986 12 C 1.323061 2.200114 1.340256 7.189587 14.597751 13 C 3.609666 2.432574 1.452942 4.916512 12.379578 14 C 4.478731 2.870034 2.437645 3.778851 11.382420 15 C 4.913419 3.728954 3.282249 3.579564 10.929505 16 C 5.530311 4.205562 4.195321 3.980859 11.041038 17 C 6.108785 5.151345 5.125971 4.764415 11.229310 18 C 6.373799 5.821756 5.496580 5.025801 11.067785 19 C 5.639565 5.341323 4.740239 4.988563 11.295575 20 C 4.749635 4.256207 3.530704 4.471268 11.374516 21 C 5.772028 4.328669 3.757656 2.408991 9.955194 22 C 7.079458 5.392772 5.045890 1.301639 8.877444 23 C 9.190751 7.256635 7.183432 2.307229 7.767363 24 C 9.294685 7.566490 7.257180 1.377042 6.865472 25 C 10.620199 8.979691 8.586975 2.459618 5.389695 26 C 11.800611 10.040470 9.745577 3.737156 4.831700 27 C 13.033114 11.342330 10.983097 4.876848 3.509231 28 C 13.203834 11.689792 11.194403 5.074748 2.595180 29 C 12.168886 10.801835 10.209759 4.229909 3.509902 30 C 10.843281 9.428405 8.869405 2.846407 4.832565 31 C 14.561401 13.095690 12.565184 6.476576 1.159929 32 H 2.151036 2.100246 3.131369 8.556630 16.150061 33 H 2.150959 3.228113 2.128696 7.337030 14.521007 34 H 5.849623 4.197009 4.458607 4.079649 11.144307 35 H 7.404690 6.902263 6.580408 5.470712 10.794281 36 H 6.019948 4.874833 4.031712 2.575193 9.733793 37 H 10.052274 8.035305 8.076491 3.350153 7.730080 38 H 11.846854 9.955587 9.788761 4.091110 5.632996 39 H 13.944158 12.180125 11.881836 5.839029 3.491788 40 H 12.482362 11.275156 10.588559 4.862768 3.493093 41 H 10.065187 8.802959 8.150270 2.480557 5.648540 42 H 3.934051 3.307955 2.069109 4.966066 12.169162 43 H 4.155837 2.792429 2.085174 5.146314 12.506241 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536848 0.000000 14 C 4.054935 3.612930 1.517824 0.000000 15 C 4.648297 4.115843 2.694939 1.576180 0.000000 16 C 5.027057 5.030129 3.891589 2.589792 1.477061 17 C 5.737435 5.718829 4.986128 3.826820 2.449089 18 C 6.304417 5.854416 5.307236 4.375572 2.812551 19 C 5.799479 4.950617 4.520051 3.903513 2.440598 20 C 4.869302 3.899412 3.187472 2.689088 1.467800 21 C 5.471855 4.787229 2.599111 1.467585 1.586039 22 C 6.607361 6.172954 3.887438 2.619800 2.679889 23 C 8.505727 8.405334 6.089176 4.793034 4.887760 24 C 8.792853 8.376978 6.049960 4.835028 4.714267 25 C 10.190603 9.648005 7.335065 6.190035 5.939886 26 C 11.280836 10.866042 8.499031 7.333470 7.180836 27 C 12.570756 12.058837 9.709648 8.584825 8.346752 28 C 12.874738 12.167425 9.904930 8.852586 8.465703 29 C 11.940619 11.100710 8.933402 7.939694 7.450713 30 C 10.577319 9.797442 7.604936 6.570275 6.121398 31 C 14.269997 13.503910 11.266804 10.247650 9.819933 32 H 1.080236 3.137227 4.463160 4.871252 5.415296 33 H 3.151148 1.079553 2.875937 4.062132 4.425970 34 H 5.111382 5.455316 4.160068 2.758440 2.217990 35 H 7.357892 6.902266 6.352155 5.383927 3.811583 36 H 5.944013 4.883062 2.756839 2.175854 2.211828 37 H 9.280389 9.329723 7.031210 5.733948 5.865826 38 H 11.216994 10.979255 8.583657 7.387452 7.379620 39 H 13.424738 12.994855 10.614513 9.476350 9.296469 40 H 12.362290 11.380529 9.328175 8.420013 7.829862 41 H 9.898670 8.991774 6.910692 5.949460 5.391994 42 H 4.146414 2.666622 1.086123 2.177527 2.913924 43 H 3.904316 3.175816 1.092841 2.119792 3.566070 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446707 0.000000 19 C 2.781834 2.387773 1.353007 0.000000 20 C 2.439716 2.728368 2.347076 1.338354 0.000000 21 C 2.639234 3.739890 4.070982 3.655345 2.644563 22 C 3.098734 4.144617 4.660801 4.595747 3.858133 23 C 4.749028 5.605013 6.334519 6.635181 6.124395 24 C 4.811460 5.542754 5.966691 6.145876 5.721642 25 C 6.044048 6.589059 6.820299 7.023153 6.761787 26 C 7.161193 7.707068 8.047706 8.346310 8.090323 27 C 8.347508 8.781049 8.986989 9.287796 9.134611 28 C 8.575715 8.890027 8.868808 9.090997 9.046474 29 C 7.677772 7.950479 7.780475 7.900594 7.887891 30 C 6.370892 6.749208 6.679730 6.776746 6.658023 31 C 9.930984 10.168435 10.061648 10.287731 10.318240 32 H 5.552570 6.185596 6.878961 6.532082 5.709937 33 H 5.514246 6.117144 6.007172 4.923521 3.922121 34 H 1.082048 2.112145 3.396917 3.863791 3.430030 35 H 3.309500 2.182000 1.088730 2.160649 3.326697 36 H 3.478099 4.393601 4.389319 3.711921 2.709421 37 H 5.579445 6.380694 7.197274 7.603383 7.135730 38 H 7.264152 7.900890 8.421316 8.772897 8.435984 39 H 9.232992 9.676767 9.953605 10.304715 10.143042 40 H 8.135525 8.303795 7.946908 7.991801 8.076246 41 H 5.778473 6.116490 5.892198 5.864791 5.767189 42 H 4.308446 5.250513 5.277293 4.279125 2.972936 43 H 4.677023 5.874022 6.294267 5.557456 4.223577 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.889247 2.423845 0.000000 24 C 3.612437 2.217130 1.367465 0.000000 25 C 4.864650 3.588805 2.539611 1.475930 0.000000 26 C 6.093740 4.721158 3.028607 2.508383 1.400587 27 C 7.279505 5.973873 4.409861 3.779601 2.421907 28 C 7.451405 6.309434 5.209336 4.270314 2.794515 29 C 6.492406 5.521793 4.950476 3.765377 2.422026 30 C 5.132762 4.136950 3.768396 2.486258 1.400036 31 C 8.829583 7.727410 6.620473 5.705551 4.229766 32 H 6.297056 7.320487 9.048922 9.455304 10.881084 33 H 5.004208 6.457163 8.793338 8.604211 9.780448 34 H 2.955129 3.066178 4.302782 4.668405 5.993522 35 H 4.916775 5.316875 6.744201 6.290629 6.954732 36 H 1.085129 2.129931 4.480064 3.913360 4.952039 37 H 4.931857 3.482863 1.080094 2.211296 2.943439 38 H 6.288327 4.840456 2.737636 2.738093 2.162680 39 H 8.220299 6.865260 5.071062 4.653253 3.404501 40 H 6.953411 6.157555 5.889802 4.632796 3.404734 41 H 4.484220 3.744107 4.035096 2.678958 2.147581 42 H 2.758809 4.154203 6.486348 6.218784 7.371920 43 H 3.081965 4.118640 6.094790 6.157249 7.448053 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453900 1.435251 2.454241 3.720514 32 H 11.914077 13.229647 13.601042 12.716278 11.343672 33 H 11.051720 12.176277 12.170632 11.035366 9.787322 34 H 6.966199 8.225521 8.627855 7.874698 6.549131 35 H 8.135739 8.954137 8.743445 7.664537 6.696686 36 H 6.254275 7.324222 7.326256 6.256781 4.969193 37 H 2.922783 4.252806 5.282611 5.303626 4.304201 38 H 1.084274 2.131147 3.384657 3.872443 3.401987 39 H 2.146724 1.083927 2.157420 3.407723 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392273 2.144588 1.083313 42 H 8.612763 9.734898 9.782038 8.715138 7.447336 43 H 8.515109 9.743123 10.027275 9.145448 7.828048 31 32 33 34 35 31 C 0.000000 32 H 15.008806 0.000000 33 H 13.459363 4.166778 0.000000 34 H 10.014613 5.505050 6.080231 0.000000 35 H 9.845972 7.895427 7.002020 4.191046 0.000000 36 H 8.644304 6.866971 4.866038 3.964632 5.170762 37 H 6.622297 9.745364 9.771651 5.007328 7.547374 38 H 4.583019 11.782016 11.258127 6.909670 8.579302 39 H 2.675575 14.046869 13.148558 9.030579 9.908083 40 H 2.676266 13.178839 11.221638 8.456286 7.753041 41 H 4.596074 10.709221 8.915520 6.112176 5.939620 42 H 11.090658 5.195542 2.573253 4.784620 6.269216 43 H 11.391838 4.810902 3.530605 4.754602 7.325206 36 37 38 39 40 36 H 0.000000 37 H 5.552096 0.000000 38 H 6.591068 2.279926 0.000000 39 H 8.313209 4.706313 2.453943 0.000000 40 H 6.588319 6.321228 4.956457 4.302971 0.000000 41 H 4.192196 4.776114 4.296115 4.955309 2.475527 42 H 2.492077 7.491981 8.824323 10.689306 8.994885 43 H 3.226182 6.971193 8.516686 10.593752 9.603609 41 42 43 41 H 0.000000 42 H 6.655099 0.000000 43 H 7.230115 1.775976 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257150 0.0643483 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7232549899 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6891113688 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000010 -0.000006 0.000003 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1748. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1217 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2671 604. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001120 -0.000000362 -0.000000376 2 9 -0.000000121 -0.000001684 -0.000000023 3 9 -0.000000983 0.000001137 -0.000000068 4 8 0.000001534 0.000000928 0.000000012 5 1 0.000001318 0.000000947 -0.000000096 6 7 -0.000000110 0.000002279 0.000000292 7 7 0.000001040 0.000001241 -0.000000111 8 7 -0.000000082 0.000002019 0.000000169 9 7 -0.000000020 -0.000000172 -0.000000132 10 7 -0.000001216 -0.000001866 0.000000019 11 6 0.000000775 0.000001597 0.000000084 12 6 0.000000507 0.000001757 -0.000000292 13 6 0.000000051 0.000001915 -0.000000088 14 6 -0.000000361 -0.000000088 -0.000000197 15 6 0.000000291 0.000000772 0.000000187 16 6 -0.000000202 -0.000000463 -0.000000005 17 6 -0.000000432 -0.000001394 0.000000084 18 6 -0.000000927 -0.000000587 0.000000100 19 6 -0.000002070 -0.000000226 0.000000018 20 6 -0.000001131 0.000000258 0.000000366 21 6 0.000000214 0.000000748 -0.000000315 22 6 0.000000397 -0.000000013 0.000000421 23 6 0.000001721 -0.000000814 -0.000000138 24 6 0.000000238 -0.000000353 -0.000000126 25 6 0.000000094 -0.000000787 -0.000000040 26 6 0.000000705 -0.000001165 -0.000000133 27 6 0.000000259 -0.000001203 0.000000043 28 6 -0.000000602 -0.000001379 0.000000036 29 6 -0.000001050 -0.000001210 0.000000181 30 6 -0.000000705 -0.000000909 0.000000018 31 6 -0.000000717 -0.000001897 0.000000032 32 1 0.000001134 0.000001437 -0.000000077 33 1 -0.000000653 0.000002424 0.000000135 34 1 0.000000657 -0.000000639 -0.000000079 35 1 -0.000001628 -0.000001461 0.000000105 36 1 -0.000000371 0.000000823 0.000000198 37 1 0.000001596 -0.000001048 -0.000000117 38 1 0.000001250 -0.000001333 -0.000000148 39 1 0.000000631 -0.000001735 -0.000000060 40 1 -0.000001652 -0.000001021 0.000000125 41 1 -0.000000998 -0.000000540 -0.000000014 42 1 -0.000000366 0.000002061 0.000000058 43 1 0.000000867 0.000002008 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002424 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 0.000000573 RMS 0.000000106 Search for a local minimum. Step number 159 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= 4.96D-11 DEPred=-4.55D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 2.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.62544304D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36063 0.63937 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 -0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 0.00000 -0.00000 2.50022 R9 2.55987 0.00000 -0.00000 0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 -0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 -0.00000 0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 -0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 -0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05247 0.00000 0.00000 -0.00000 0.00000 2.05247 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 -0.00000 0.00000 -0.00000 2.97855 R22 2.77333 -0.00000 0.00000 -0.00000 0.00000 2.77333 R23 2.79124 0.00000 0.00000 -0.00000 0.00000 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 0.00000 -0.00000 2.99718 R26 2.54527 -0.00000 -0.00000 0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 0.00000 -0.00000 2.05740 R31 2.52912 0.00000 -0.00000 0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58414 0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 0.00000 0.00000 -0.00000 0.00000 2.04108 R36 2.78910 0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 -0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 0.00000 0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 -0.00000 -0.00000 1.55417 A2 1.86616 -0.00000 -0.00000 0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 -0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 0.00000 -0.00000 -0.00000 -0.00000 1.91029 A6 2.09532 -0.00000 0.00000 -0.00000 0.00000 2.09533 A7 2.27729 0.00000 -0.00000 0.00000 -0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 0.00000 2.15890 A11 2.12389 -0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 0.00000 0.00000 -0.00000 0.00000 1.92439 A16 1.89003 0.00000 -0.00000 0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00803 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 -0.00000 -0.00000 2.11435 A25 2.11270 0.00000 -0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 -0.00000 -0.00000 -0.00000 2.02454 A27 2.16551 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 0.00000 -0.00000 1.95272 A29 2.07617 -0.00000 -0.00001 -0.00000 -0.00001 2.07616 A30 2.09335 0.00000 0.00001 0.00000 0.00001 2.09335 A31 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A32 2.08312 -0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 0.00000 -0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 0.00000 -0.00000 2.07551 A36 2.08389 0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 -0.00000 0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 -0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 -0.00000 0.00000 2.11885 A41 2.05894 -0.00000 0.00000 -0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 -0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 0.00000 -0.00000 2.10810 A44 2.19299 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 0.00000 -0.00000 -0.00000 -0.00001 2.12946 A47 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 -0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 -0.00000 0.00000 -0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 0.00000 -0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 -0.00000 0.00000 2.07819 A57 2.20792 0.00000 -0.00000 0.00000 -0.00000 2.20792 A58 2.11825 0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 -0.00000 0.00000 0.00000 0.00000 2.07705 A61 2.10750 0.00000 -0.00000 0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 0.00000 -0.00000 0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 0.00000 -0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 -0.00000 0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13246 -0.00000 -0.00000 -0.00000 -0.00001 3.13245 D3 -0.00770 0.00000 0.00000 0.00000 0.00001 -0.00769 D4 3.12292 0.00000 -0.00000 0.00000 -0.00000 3.12292 D5 -0.84932 -0.00000 -0.00001 0.00000 -0.00000 -0.84932 D6 1.68034 -0.00000 -0.00001 0.00000 -0.00000 1.68033 D7 2.90252 0.00000 -0.00000 0.00000 -0.00000 2.90252 D8 -0.00796 0.00000 0.00000 -0.00000 0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00704 -0.00000 -0.00000 0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 -0.00000 0.00000 -3.13234 D12 -0.00073 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00001 -0.00000 0.00000 3.11801 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 -0.00000 0.00000 -3.13690 D16 -0.00422 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11980 0.00000 -0.00001 0.00000 -0.00000 -3.11981 D19 0.01968 -0.00000 -0.00001 0.00000 -0.00001 0.01967 D20 -0.84170 0.00000 0.00002 -0.00001 0.00001 -0.84169 D21 -2.99536 0.00000 0.00002 -0.00001 0.00002 -2.99534 D22 1.21488 0.00000 0.00002 -0.00001 0.00002 1.21490 D23 2.27156 0.00000 0.00003 -0.00001 0.00002 2.27158 D24 0.11790 0.00000 0.00003 -0.00001 0.00003 0.11793 D25 -1.95504 0.00000 0.00003 -0.00001 0.00003 -1.95501 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 0.00000 0.00000 -3.13043 D28 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 -0.00000 0.00000 -3.13483 D30 1.17678 -0.00000 -0.00000 -0.00000 -0.00000 1.17677 D31 -1.31004 -0.00000 -0.00001 -0.00000 -0.00001 -1.31005 D32 -2.61581 -0.00000 -0.00000 -0.00000 -0.00001 -2.61581 D33 -2.99542 0.00000 -0.00000 -0.00000 -0.00001 -2.99542 D34 0.80095 -0.00000 -0.00001 -0.00000 -0.00001 0.80094 D35 -0.50482 0.00000 -0.00000 -0.00000 -0.00001 -0.50482 D36 -0.89806 0.00000 -0.00000 -0.00000 -0.00001 -0.89807 D37 2.89830 -0.00000 -0.00001 -0.00000 -0.00001 2.89829 D38 1.59254 0.00000 -0.00000 -0.00000 -0.00001 1.59253 D39 -0.03308 0.00000 0.00001 -0.00000 0.00001 -0.03307 D40 -2.58385 0.00000 0.00001 0.00000 0.00001 -2.58385 D41 2.44360 0.00000 0.00001 -0.00000 0.00001 2.44361 D42 -0.10717 0.00000 0.00001 0.00000 0.00001 -0.10716 D43 0.08075 -0.00000 -0.00001 -0.00000 -0.00001 0.08074 D44 2.67715 -0.00000 -0.00001 -0.00000 -0.00001 2.67714 D45 -2.39859 0.00000 -0.00001 -0.00000 -0.00001 -2.39860 D46 0.19781 -0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87879 -0.00000 -0.00001 0.00000 -0.00000 -2.87879 D48 0.27921 -0.00000 -0.00000 0.00000 -0.00000 0.27920 D49 -0.25759 0.00000 -0.00001 0.00000 -0.00000 -0.25759 D50 2.90040 0.00000 -0.00000 0.00000 -0.00000 2.90040 D51 2.30482 0.00000 -0.00000 0.00000 -0.00000 2.30482 D52 -0.82037 0.00000 -0.00000 0.00000 -0.00000 -0.82038 D53 0.02711 -0.00000 0.00001 -0.00000 0.00001 0.02711 D54 3.06910 -0.00000 0.00000 -0.00000 0.00000 3.06910 D55 -2.54459 0.00000 0.00001 -0.00000 0.00001 -2.54458 D56 0.49741 -0.00000 0.00000 -0.00000 0.00000 0.49741 D57 1.18258 0.00000 0.00002 -0.00000 0.00001 1.18259 D58 -2.05861 0.00000 0.00001 -0.00000 0.00001 -2.05860 D59 -0.23422 0.00000 0.00000 -0.00000 0.00000 -0.23422 D60 -2.57215 0.00000 0.00000 -0.00000 0.00000 -2.57215 D61 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 0.00000 0.00000 0.00000 0.00000 -0.05683 D63 3.12939 -0.00000 0.00000 -0.00000 0.00000 3.12939 D64 -0.20669 0.00000 0.00000 -0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 0.00000 -0.00000 2.91833 D67 -2.84725 0.00000 0.00000 -0.00000 0.00000 -2.84725 D68 0.46481 0.00000 0.00000 -0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 -0.00000 0.00000 0.48524 D70 -2.48589 0.00000 0.00000 -0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 0.00000 -0.00000 -0.25182 D72 2.70799 -0.00000 -0.00000 0.00000 -0.00000 2.70798 D73 2.79026 -0.00000 -0.00001 0.00000 -0.00001 2.79025 D74 -0.24871 0.00000 -0.00000 0.00000 -0.00000 -0.24871 D75 -0.05485 0.00000 0.00004 0.00000 0.00004 -0.05481 D76 3.07008 0.00000 0.00004 0.00000 0.00004 3.07012 D77 1.28096 0.00000 0.00004 0.00000 0.00004 1.28100 D78 -1.87729 0.00000 0.00004 0.00000 0.00004 -1.87725 D79 -2.67228 0.00000 0.00004 0.00000 0.00004 -2.67224 D80 0.45264 0.00000 0.00004 0.00000 0.00004 0.45268 D81 0.00752 -0.00000 -0.00000 -0.00000 -0.00001 0.00751 D82 3.13899 -0.00000 -0.00001 0.00000 -0.00001 3.13899 D83 -3.12192 0.00000 0.00000 0.00000 0.00001 -3.12192 D84 0.00955 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95262 0.00000 0.00004 0.00000 0.00004 -2.95258 D86 0.18954 0.00000 0.00004 0.00000 0.00004 0.18958 D87 0.19951 0.00000 0.00004 0.00000 0.00004 0.19955 D88 -2.94151 0.00000 0.00004 0.00000 0.00004 -2.94147 D89 -3.13207 0.00000 0.00000 -0.00000 0.00000 -3.13207 D90 0.02178 0.00000 0.00000 -0.00000 0.00000 0.02179 D91 0.00895 0.00000 0.00000 -0.00000 0.00000 0.00896 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 0.00000 -0.00000 3.13406 D94 -0.00635 -0.00000 -0.00000 0.00000 -0.00000 -0.00636 D95 -0.00697 -0.00000 -0.00000 0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12472 -0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 0.00000 0.00000 -3.13976 D103 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 -0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-7.887667D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721762 5.243784 7.310609 2 9 0 -1.084172 8.017404 3.886520 3 9 0 3.937966 9.708425 4.055872 4 8 0 3.114104 5.633797 4.849470 5 1 0 3.284163 5.418550 3.910733 6 7 0 5.213044 7.482205 0.928355 7 7 0 4.354804 6.046521 2.436354 8 7 0 4.959656 7.083875 3.063304 9 7 0 2.065415 7.505625 8.473207 10 7 0 -0.534291 9.408701 15.377045 11 6 0 4.530825 6.334498 1.159249 12 6 0 5.460289 7.926998 2.149633 13 6 0 4.959975 7.156866 4.514411 14 6 0 3.561058 6.918552 5.052955 15 6 0 2.448727 8.030808 4.953209 16 6 0 1.090561 7.559618 4.613978 17 6 0 0.150179 8.435670 4.211044 18 6 0 0.392163 9.854486 4.357229 19 6 0 1.681666 10.263474 4.334070 20 6 0 2.691134 9.395237 4.469466 21 6 0 3.116177 7.540192 6.305733 22 6 0 2.334956 6.873607 7.367691 23 6 0 1.062560 5.467395 8.877194 24 6 0 1.343698 6.721212 9.345025 25 6 0 0.941883 7.282067 10.649769 26 6 0 0.408146 6.470609 11.658880 27 6 0 0.024717 7.012438 12.875018 28 6 0 0.177427 8.385434 13.100789 29 6 0 0.716176 9.205937 12.103724 30 6 0 1.094003 8.652874 10.890279 31 6 0 -0.216109 8.951358 14.359679 32 1 0 4.154146 5.693252 0.375778 33 1 0 5.983890 8.833327 2.413915 34 1 0 0.855415 6.507551 4.707184 35 1 0 -0.445412 10.491002 4.637671 36 1 0 3.760995 8.313059 6.711182 37 1 0 0.503617 4.675727 9.354108 38 1 0 0.298248 5.402924 11.505187 39 1 0 -0.386256 6.376958 13.651010 40 1 0 0.835090 10.268794 12.280800 41 1 0 1.511608 9.282065 10.113560 42 1 0 5.357467 8.124380 4.806950 43 1 0 5.603529 6.368742 4.913159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224042 0.000000 3 F 5.952973 5.301896 0.000000 4 O 2.854458 4.922842 4.232156 0.000000 5 H 3.745771 5.083008 4.341838 0.977998 0.000000 6 N 7.611356 6.977972 4.045150 4.816358 4.107777 7 N 5.597827 5.964044 4.025685 2.744596 1.927281 8 N 5.648848 6.170657 2.986186 2.949436 2.509725 9 N 2.566253 5.587443 5.279359 4.211290 5.163081 10 N 9.354341 11.587504 12.176201 11.763950 12.727066 11 C 6.849797 6.465166 4.486123 4.014450 3.156547 12 C 6.914615 6.771626 3.020712 4.248821 3.758898 13 C 4.686643 6.137302 2.786613 2.416452 2.488879 14 C 3.359295 4.913879 2.986574 1.375416 1.905610 15 C 3.722004 3.690444 2.416081 2.489809 2.934042 16 C 3.610169 2.338424 3.610619 2.803385 3.144935 17 C 4.718613 1.343088 3.998914 4.128308 4.360625 18 C 5.634612 2.403332 3.561582 5.046333 5.314184 19 C 5.835981 3.590959 2.340163 4.873543 5.120595 20 C 5.123118 4.060934 1.350458 3.804174 4.059299 21 C 2.868389 4.870652 3.230859 2.398967 3.203999 22 C 1.742294 5.011712 4.644780 2.913012 3.868947 23 C 1.714274 6.001485 7.035584 4.523171 5.440923 24 C 2.542552 6.113096 6.605211 4.952456 5.915561 25 C 3.989084 7.098391 7.638272 6.409275 7.373844 26 C 4.705119 8.064066 8.986034 7.374994 8.331392 27 C 6.080358 9.112228 10.017944 8.709443 9.670723 28 C 6.766174 9.307515 9.884456 9.180405 10.144523 29 C 6.299509 8.495664 8.683338 8.434124 9.384240 30 C 4.982972 7.362127 7.477395 7.048901 7.998232 31 C 8.197001 10.550491 11.135436 10.608516 11.572084 32 H 7.362771 6.720637 5.450820 4.593380 3.650785 33 H 7.418097 7.265796 2.765434 4.940100 4.603227 34 H 3.020841 2.591359 4.491317 2.425977 2.778322 35 H 6.274913 2.662880 4.490537 6.025567 6.337818 36 H 3.733394 5.616206 3.004836 3.326091 4.055622 37 H 2.445906 6.601697 8.074287 5.293799 6.157399 38 H 4.432404 8.172556 9.342226 7.230554 8.160372 39 H 6.777058 9.925897 11.039214 9.501154 10.452920 40 H 7.123181 8.900352 8.808592 9.049959 9.979021 41 H 4.920205 6.863925 6.539464 6.602159 7.519560 42 H 5.271099 6.507945 2.255726 3.352236 3.524672 43 H 4.699086 6.964008 3.829168 2.596427 2.699478 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175140 6.619206 6.149923 0.000000 10 N 15.668691 14.236186 13.682707 7.618605 0.000000 11 C 1.354978 1.320950 2.090666 7.806649 15.402982 12 C 1.323061 2.200114 1.340256 7.189598 14.597769 13 C 3.609666 2.432575 1.452942 4.916521 12.379601 14 C 4.478737 2.870030 2.437646 3.778853 11.382423 15 C 4.913437 3.728952 3.282253 3.579544 10.929471 16 C 5.530341 4.205567 4.195333 3.980817 11.040963 17 C 6.108824 5.151352 5.125985 4.764362 11.229197 18 C 6.373836 5.821759 5.496591 5.025753 11.067673 19 C 5.639590 5.341319 4.740244 4.988532 11.295503 20 C 4.749651 4.256201 3.530705 4.471253 11.374482 21 C 5.772036 4.328665 3.757657 2.408992 9.955197 22 C 7.079466 5.392769 5.045891 1.301639 8.877444 23 C 9.190756 7.256630 7.183430 2.307229 7.767361 24 C 9.294691 7.566486 7.257182 1.377042 6.865472 25 C 10.620205 8.979688 8.586980 2.459618 5.389694 26 C 11.800616 10.040466 9.745577 3.737153 4.831700 27 C 13.033119 11.342327 10.983099 4.876846 3.509231 28 C 13.203840 11.689789 11.194412 5.074748 2.595180 29 C 12.168893 10.801832 10.209773 4.229912 3.509901 30 C 10.843288 9.428401 8.869417 2.846411 4.832565 31 C 14.561407 13.095687 12.565195 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556626 16.150046 33 H 2.150959 3.228113 2.128696 7.337047 14.521035 34 H 5.849652 4.197016 4.458619 4.079606 11.144231 35 H 7.404729 6.902267 6.580419 5.470655 10.794139 36 H 6.019955 4.874830 4.031711 2.575204 9.733812 37 H 10.052280 8.035300 8.076489 3.350152 7.730075 38 H 11.846856 9.955581 9.788754 4.091104 5.632997 39 H 13.944163 12.180122 11.881836 5.839026 3.491787 40 H 12.482370 11.275154 10.588578 4.862773 3.493093 41 H 10.065193 8.802955 8.150288 2.480565 5.648540 42 H 3.934050 3.307954 2.069108 4.966075 12.169190 43 H 4.155832 2.792437 2.085174 5.146328 12.506282 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536847 0.000000 14 C 4.054937 3.612938 1.517824 0.000000 15 C 4.648304 4.115862 2.694937 1.576180 0.000000 16 C 5.027076 5.030158 3.891591 2.589792 1.477061 17 C 5.737459 5.718866 4.986131 3.826821 2.449090 18 C 6.304436 5.854451 5.307237 4.375573 2.812551 19 C 5.799487 4.950645 4.520049 3.903513 2.440596 20 C 4.869304 3.899433 3.187470 2.689089 1.467800 21 C 5.471857 4.787238 2.599108 1.467585 1.586037 22 C 6.607362 6.172963 3.887437 2.619800 2.679885 23 C 8.505727 8.405340 6.089172 4.793031 4.887760 24 C 8.792852 8.376987 6.049966 4.835028 4.714253 25 C 10.190601 9.648017 7.335076 6.190036 5.939864 26 C 11.280836 10.866048 8.499031 7.333468 7.180823 27 C 12.570754 12.058846 9.709654 8.584824 8.346734 28 C 12.874734 12.167440 9.904949 8.852589 8.465673 29 C 11.940613 11.100731 8.933431 7.939700 7.450673 30 C 10.577313 9.797461 7.604963 6.570280 6.121360 31 C 14.269993 13.503927 11.266825 10.247654 9.819901 32 H 1.080236 3.137227 4.463161 4.871252 5.415301 33 H 3.151148 1.079553 2.875936 4.062143 4.425995 34 H 5.111402 5.455343 4.160070 2.758439 2.217991 35 H 7.357913 6.902301 6.352154 5.383926 3.811582 36 H 5.944014 4.883070 2.756835 2.175854 2.211829 37 H 9.280390 9.329728 7.031205 5.733946 5.865828 38 H 11.216994 10.979254 8.583644 7.387446 7.379617 39 H 13.424738 12.994860 10.614513 9.476348 9.296456 40 H 12.362283 11.380555 9.328213 8.420022 7.829815 41 H 9.898662 8.991798 6.910729 5.949468 5.391944 42 H 4.146413 2.666621 1.086123 2.177527 2.913917 43 H 3.904319 3.175808 1.092841 2.119792 3.566068 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781832 2.387771 1.353006 0.000000 20 C 2.439716 2.728369 2.347077 1.338354 0.000000 21 C 2.639229 3.739886 4.070979 3.655344 2.644567 22 C 3.098720 4.144600 4.660790 4.595741 3.858133 23 C 4.749020 5.605002 6.334514 6.635181 6.124399 24 C 4.811424 5.542708 5.966651 6.145853 5.721632 25 C 6.043998 6.588989 6.820233 7.023113 6.761769 26 C 7.161164 7.707028 8.047669 8.346287 8.090313 27 C 8.347468 8.780990 8.986934 9.287761 9.134595 28 C 8.575648 8.889929 8.868712 9.090936 9.046445 29 C 7.677684 7.950350 7.780346 7.900511 7.887851 30 C 6.370806 6.749086 6.679610 6.776670 6.657986 31 C 9.930912 10.168328 10.061542 10.287664 10.318208 32 H 5.552586 6.185618 6.878977 6.532087 5.709936 33 H 5.514280 6.117188 6.007216 4.923561 3.922152 34 H 1.082048 2.112145 3.396917 3.863788 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478097 4.393600 4.389319 3.711926 2.709430 37 H 5.579441 6.380690 7.197274 7.603387 7.135737 38 H 7.264148 7.900886 8.421313 8.772896 8.435985 39 H 9.232964 9.676726 9.953567 10.304692 10.143032 40 H 8.135420 8.303638 7.946748 7.991697 8.076196 41 H 5.778365 6.116337 5.892043 5.864690 5.767139 42 H 4.308442 5.250509 5.277286 4.279118 2.972929 43 H 4.677026 5.874026 6.294267 5.557453 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093737 4.721155 3.028610 2.508383 1.400587 27 C 7.279503 5.973871 4.409862 3.779600 2.421906 28 C 7.451407 6.309434 5.209335 4.270314 2.794515 29 C 6.492412 5.521795 4.950472 3.765377 2.422025 30 C 5.132769 4.136953 3.768392 2.486258 1.400036 31 C 8.829585 7.727410 6.620471 5.705550 4.229765 32 H 6.297057 7.320488 9.048921 9.455300 10.881077 33 H 5.004220 6.457176 8.793347 8.604226 9.780466 34 H 2.955122 3.066160 4.302768 4.668366 5.993468 35 H 4.916770 5.316860 6.744194 6.290581 6.954651 36 H 1.085129 2.129933 4.480062 3.913366 4.952050 37 H 4.931858 3.482862 1.080094 2.211295 2.943436 38 H 6.288319 4.840450 2.737641 2.738092 2.162679 39 H 8.220295 6.865257 5.071065 4.653253 3.404501 40 H 6.953421 6.157558 5.889797 4.632796 3.404734 41 H 4.484230 3.744111 4.035091 2.678957 2.147580 42 H 2.758805 4.154203 6.486345 6.218789 7.371933 43 H 3.081959 4.118639 6.094784 6.157258 7.448073 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914075 13.229643 13.601030 12.716261 11.343657 33 H 11.051730 12.176291 12.170657 11.035400 9.787354 34 H 6.966168 8.225478 8.627787 7.874610 6.549046 35 H 8.135693 8.954067 8.743323 7.664374 6.696538 36 H 6.254273 7.324225 7.326272 6.256809 4.969222 37 H 2.922788 4.252807 5.282607 5.303618 4.304193 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392273 2.144589 1.083313 42 H 8.612762 9.734904 9.782061 8.715174 7.447369 43 H 8.515112 9.743136 10.027308 9.145497 7.828093 31 32 33 34 35 31 C 0.000000 32 H 15.008793 0.000000 33 H 13.459391 4.166778 0.000000 34 H 10.014540 5.505069 6.080261 0.000000 35 H 9.845838 7.895446 7.002064 4.191046 0.000000 36 H 8.644321 6.866971 4.866050 3.964627 5.170759 37 H 6.622293 9.745365 9.771659 5.007319 7.547374 38 H 4.583019 11.782019 11.258126 6.909666 8.579297 39 H 2.675574 14.046868 13.148567 9.030550 9.908034 40 H 2.676266 13.178818 11.221681 8.456182 7.752837 41 H 4.596074 10.709201 8.915560 6.112072 5.939429 42 H 11.090684 5.195541 2.573253 4.784617 6.269207 43 H 11.391876 4.810906 3.530591 4.754606 7.325204 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591053 2.279941 0.000000 39 H 8.313206 4.706318 2.453945 0.000000 40 H 6.588358 6.321218 4.956457 4.302971 0.000000 41 H 4.192242 4.776103 4.296115 4.955309 2.475528 42 H 2.492071 7.491976 8.824306 10.689304 8.994933 43 H 3.226172 6.971185 8.516668 10.593754 9.603674 41 42 43 41 H 0.000000 42 H 6.655146 0.000000 43 H 7.230176 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257165 0.0643486 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7242580878 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6901144488 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000001 0.000010 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1922. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3327 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3186. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3327 1225. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001309 -0.000000280 -0.000000140 2 9 -0.000000184 -0.000001723 0.000000007 3 9 -0.000001101 0.000001164 0.000000055 4 8 0.000001205 0.000000735 -0.000000064 5 1 0.000001297 0.000000790 -0.000000099 6 7 0.000000127 0.000002073 0.000000089 7 7 0.000000898 0.000001406 -0.000000064 8 7 0.000000291 0.000001814 -0.000000014 9 7 0.000000076 -0.000000150 -0.000000040 10 7 -0.000001163 -0.000001913 0.000000082 11 6 0.000000764 0.000001644 0.000000017 12 6 -0.000000023 0.000002074 -0.000000037 13 6 0.000000237 0.000001759 0.000000021 14 6 0.000000273 0.000000641 -0.000000025 15 6 -0.000000112 0.000000355 0.000000107 16 6 0.000000029 -0.000000537 -0.000000010 17 6 -0.000000517 -0.000001016 -0.000000026 18 6 -0.000001229 -0.000000854 0.000000110 19 6 -0.000001606 -0.000000225 0.000000115 20 6 -0.000001108 0.000000417 0.000000108 21 6 0.000000071 0.000000608 -0.000000064 22 6 0.000000396 0.000000103 0.000000032 23 6 0.000001260 -0.000000760 -0.000000105 24 6 0.000000433 -0.000000546 -0.000000062 25 6 0.000000145 -0.000000853 -0.000000037 26 6 0.000000605 -0.000001231 -0.000000036 27 6 0.000000265 -0.000001390 -0.000000021 28 6 -0.000000554 -0.000001393 0.000000069 29 6 -0.000001017 -0.000001124 0.000000140 30 6 -0.000000669 -0.000000794 0.000000033 31 6 -0.000000800 -0.000001790 -0.000000122 32 1 0.000001157 0.000001440 -0.000000063 33 1 -0.000000674 0.000002393 0.000000103 34 1 0.000000648 -0.000000674 -0.000000063 35 1 -0.000001630 -0.000001431 0.000000100 36 1 -0.000000407 0.000000913 0.000000080 37 1 0.000001632 -0.000001068 -0.000000140 38 1 0.000001186 -0.000001293 -0.000000138 39 1 0.000000605 -0.000001762 -0.000000106 40 1 -0.000001581 -0.000001019 0.000000108 41 1 -0.000000987 -0.000000523 0.000000062 42 1 -0.000000295 0.000001956 0.000000058 43 1 0.000000747 0.000002060 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002393 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000035 Search for a local minimum. Step number 160 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= -2.36D-11 DEPred=-7.89D-11 R= 3.00D-01 Trust test= 3.00D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.96707728D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.94101 0.05899 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 -0.00000 0.00000 0.00000 3.23951 R3 2.53807 -0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 -0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 -0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 -0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 0.00000 0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 -0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 -0.00000 0.00000 0.00000 2.05247 R20 2.06517 0.00000 -0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 0.00000 -0.00000 -0.00000 2.97855 R22 2.77333 -0.00000 -0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 -0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 -0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 0.00000 -0.00000 -0.00000 2.99718 R26 2.54527 0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 -0.00000 0.00000 0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 -0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 -0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 0.00000 -0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 0.00000 0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 0.00000 -0.00000 0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 -0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 0.00000 -0.00000 0.00000 0.00000 1.92439 A16 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 -0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 -0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 0.00000 -0.00000 2.00475 A23 2.00804 0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11435 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 0.00000 -0.00000 0.00000 2.11269 A26 2.02454 -0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 0.00000 -0.00000 0.00000 0.00000 2.09335 A31 2.09809 0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 -0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 -0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 -0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 -0.00000 0.00000 0.00000 2.11885 A41 2.05895 0.00000 -0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 -0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 0.00000 -0.00000 0.00000 0.00000 2.02696 A46 2.12946 -0.00000 0.00000 -0.00000 -0.00000 2.12946 A47 1.92664 0.00000 -0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 -0.00000 0.00000 -0.00000 1.94660 A49 1.99233 0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 0.00000 0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 -0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 0.00000 -0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 0.00000 -0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 -0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 0.00000 2.07990 A75 2.09559 0.00000 -0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00000 0.00000 3.13246 D3 -0.00769 0.00000 -0.00000 0.00000 0.00000 -0.00769 D4 3.12292 -0.00000 0.00000 -0.00000 0.00000 3.12292 D5 -0.84932 -0.00000 0.00000 -0.00001 -0.00001 -0.84933 D6 1.68033 0.00000 0.00000 -0.00001 -0.00001 1.68033 D7 2.90252 -0.00000 0.00000 -0.00001 -0.00001 2.90251 D8 -0.00796 -0.00000 -0.00000 0.00000 0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 -0.00000 0.00000 0.00000 3.11801 D14 0.00550 0.00000 -0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 -0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 -0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 -0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 -0.00000 0.00000 -0.00000 -0.00000 0.01967 D20 -0.84169 0.00000 -0.00000 0.00001 0.00001 -0.84168 D21 -2.99534 0.00000 -0.00000 0.00001 0.00001 -2.99533 D22 1.21490 0.00000 -0.00000 0.00001 0.00001 1.21491 D23 2.27158 0.00000 -0.00000 0.00002 0.00002 2.27160 D24 0.11793 0.00000 -0.00000 0.00002 0.00002 0.11795 D25 -1.95501 0.00000 -0.00000 0.00002 0.00002 -1.95500 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13043 -0.00000 -0.00000 -0.00000 -0.00000 -3.13043 D28 -0.00254 0.00000 -0.00000 0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 -0.00000 0.00000 0.00000 -3.13483 D30 1.17677 0.00000 0.00000 0.00000 0.00000 1.17678 D31 -1.31005 0.00000 0.00000 0.00000 0.00000 -1.31005 D32 -2.61581 0.00000 0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80094 0.00000 0.00000 0.00000 0.00000 0.80094 D35 -0.50482 0.00000 0.00000 0.00000 0.00000 -0.50482 D36 -0.89807 0.00000 0.00000 0.00000 0.00000 -0.89806 D37 2.89829 0.00000 0.00000 0.00000 0.00000 2.89829 D38 1.59253 0.00000 0.00000 0.00000 0.00000 1.59253 D39 -0.03307 0.00000 -0.00000 0.00000 0.00000 -0.03307 D40 -2.58385 0.00000 -0.00000 0.00000 0.00000 -2.58385 D41 2.44361 0.00000 -0.00000 0.00000 0.00000 2.44361 D42 -0.10716 0.00000 -0.00000 0.00000 0.00000 -0.10716 D43 0.08074 -0.00000 0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 -0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 -0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 0.00000 0.00000 0.19780 D47 -2.87879 -0.00000 0.00000 -0.00000 -0.00000 -2.87880 D48 0.27920 -0.00000 0.00000 -0.00000 -0.00000 0.27920 D49 -0.25759 -0.00000 0.00000 -0.00000 -0.00000 -0.25760 D50 2.90040 -0.00000 0.00000 -0.00000 -0.00000 2.90040 D51 2.30482 -0.00000 0.00000 -0.00001 -0.00001 2.30481 D52 -0.82038 0.00000 0.00000 -0.00000 -0.00000 -0.82038 D53 0.02711 -0.00000 -0.00000 0.00001 0.00001 0.02712 D54 3.06910 -0.00000 -0.00000 0.00001 0.00001 3.06911 D55 -2.54458 0.00000 -0.00000 0.00001 0.00001 -2.54457 D56 0.49741 0.00000 -0.00000 0.00001 0.00000 0.49742 D57 1.18259 0.00000 -0.00000 0.00001 0.00001 1.18260 D58 -2.05860 0.00000 -0.00000 0.00001 0.00001 -2.05860 D59 -0.23422 -0.00000 -0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 -0.00000 -0.00000 0.00000 0.00000 -2.57215 D61 2.28111 -0.00000 -0.00000 0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 -0.00000 0.00000 0.00000 3.12939 D64 -0.20668 -0.00000 -0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84725 -0.00000 -0.00000 0.00000 0.00000 -2.84724 D68 0.46482 -0.00000 -0.00000 0.00000 0.00000 0.46482 D69 0.48524 0.00000 -0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 -0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 0.00000 -0.00000 -0.00000 2.70798 D73 2.79025 -0.00000 0.00000 -0.00000 -0.00000 2.79024 D74 -0.24871 -0.00000 0.00000 -0.00000 -0.00000 -0.24871 D75 -0.05481 -0.00000 -0.00000 -0.00000 -0.00000 -0.05481 D76 3.07012 0.00000 -0.00000 0.00000 -0.00000 3.07012 D77 1.28100 -0.00000 -0.00000 -0.00000 -0.00000 1.28100 D78 -1.87725 0.00000 -0.00000 0.00000 -0.00000 -1.87726 D79 -2.67224 -0.00000 -0.00000 -0.00000 -0.00000 -2.67225 D80 0.45268 0.00000 -0.00000 0.00000 -0.00000 0.45268 D81 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D83 -3.12192 0.00000 -0.00000 -0.00000 -0.00000 -3.12192 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95258 -0.00000 -0.00000 -0.00001 -0.00001 -2.95259 D86 0.18958 -0.00000 -0.00000 -0.00001 -0.00001 0.18957 D87 0.19955 -0.00000 -0.00000 -0.00001 -0.00001 0.19954 D88 -2.94147 -0.00000 -0.00000 -0.00001 -0.00001 -2.94148 D89 -3.13207 0.00000 -0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 -0.00000 0.00000 0.00000 0.02179 D91 0.00896 0.00000 -0.00000 0.00000 0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 -0.00000 0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12472 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 0.00000 -0.00000 0.00000 0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 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=-5.350174D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721767 5.243783 7.310611 2 9 0 -1.084176 8.017392 3.886534 3 9 0 3.937958 9.708422 4.055859 4 8 0 3.114110 5.633795 4.849471 5 1 0 3.284162 5.418551 3.910732 6 7 0 5.213050 7.482210 0.928353 7 7 0 4.354792 6.046534 2.436349 8 7 0 4.959655 7.083879 3.063301 9 7 0 2.065422 7.505623 8.473209 10 7 0 -0.534303 9.408709 15.377037 11 6 0 4.530818 6.334510 1.159245 12 6 0 5.460301 7.926997 2.149632 13 6 0 4.959976 7.156868 4.514409 14 6 0 3.561061 6.918551 5.052954 15 6 0 2.448727 8.030803 4.953209 16 6 0 1.090561 7.559610 4.613982 17 6 0 0.150176 8.435661 4.211054 18 6 0 0.392157 9.854477 4.357242 19 6 0 1.681658 10.263466 4.334076 20 6 0 2.691129 9.395233 4.469463 21 6 0 3.116180 7.540191 6.305733 22 6 0 2.334962 6.873605 7.367693 23 6 0 1.062566 5.467394 8.877195 24 6 0 1.343703 6.721211 9.345026 25 6 0 0.941887 7.282067 10.649769 26 6 0 0.408134 6.470613 11.658875 27 6 0 0.024701 7.012444 12.875011 28 6 0 0.177424 8.385438 13.100785 29 6 0 0.716189 9.205937 12.103726 30 6 0 1.094019 8.652873 10.890283 31 6 0 -0.216117 8.951364 14.359673 32 1 0 4.154131 5.693271 0.375773 33 1 0 5.983912 8.833320 2.413916 34 1 0 0.855418 6.507542 4.707187 35 1 0 -0.445418 10.490991 4.637691 36 1 0 3.760997 8.313060 6.711181 37 1 0 0.503622 4.675726 9.354110 38 1 0 0.298225 5.402930 11.505179 39 1 0 -0.386285 6.376967 13.650999 40 1 0 0.835112 10.268793 12.280804 41 1 0 1.511635 9.282061 10.113568 42 1 0 5.357467 8.124383 4.806948 43 1 0 5.603532 6.368745 4.913155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224034 0.000000 3 F 5.952975 5.301894 0.000000 4 O 2.854459 4.922844 4.232155 0.000000 5 H 3.745771 5.083005 4.341832 0.977998 0.000000 6 N 7.611361 6.977988 4.045141 4.816363 4.107783 7 N 5.597826 5.964034 4.025667 2.744596 1.927282 8 N 5.648850 6.170661 2.986178 2.949438 2.509728 9 N 2.566253 5.587437 5.279365 4.211290 5.163080 10 N 9.354341 11.587483 12.176207 11.763951 12.727065 11 C 6.849800 6.465165 4.486105 4.014453 3.156551 12 C 6.914620 6.771646 3.020712 4.248826 3.758904 13 C 4.686645 6.137305 2.786614 2.416452 2.488880 14 C 3.359295 4.913880 2.986575 1.375416 1.905609 15 C 3.722001 3.690444 2.416082 2.489808 2.934037 16 C 3.610164 2.338424 3.610618 2.803386 3.144930 17 C 4.718606 1.343088 3.998912 4.128310 4.360621 18 C 5.634603 2.403332 3.561582 5.046333 5.314180 19 C 5.835974 3.590958 2.340163 4.873542 5.120590 20 C 5.123116 4.060934 1.350458 3.804173 4.059294 21 C 2.868389 4.870650 3.230864 2.398968 3.203998 22 C 1.742294 5.011708 4.644785 2.913013 3.868946 23 C 1.714274 6.001474 7.035587 4.523172 5.440923 24 C 2.542552 6.113086 6.605216 4.952457 5.915561 25 C 3.989084 7.098378 7.638278 6.409275 7.373843 26 C 4.705119 8.064043 8.986040 7.374995 8.331392 27 C 6.080358 9.112203 10.017950 8.709444 9.670724 28 C 6.766174 9.307497 9.884462 9.180406 10.144522 29 C 6.299509 8.495657 8.683344 8.434124 9.384239 30 C 4.982972 7.362123 7.477401 7.048901 7.998231 31 C 8.197001 10.550472 11.135442 10.608516 11.572083 32 H 7.362772 6.720629 5.450798 4.593382 3.650788 33 H 7.418105 7.265825 2.765449 4.940107 4.603233 34 H 3.020838 2.591360 4.491315 2.425978 2.778316 35 H 6.274901 2.662881 4.490537 6.025566 6.337814 36 H 3.733395 5.616204 3.004844 3.326092 4.055622 37 H 2.445906 6.601683 8.074290 5.293800 6.157399 38 H 4.432404 8.172527 9.342232 7.230557 8.160373 39 H 6.777058 9.925866 11.039220 9.501156 10.452920 40 H 7.123181 8.900350 8.808598 9.049959 9.979018 41 H 4.920205 6.863933 6.539470 6.602158 7.519557 42 H 5.271100 6.507947 2.255731 3.352236 3.524674 43 H 4.699089 6.964010 3.829170 2.596426 2.699481 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175143 6.619202 6.149923 0.000000 10 N 15.668692 14.236182 13.682708 7.618605 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402979 12 C 1.323061 2.200114 1.340256 7.189602 14.597773 13 C 3.609666 2.432576 1.452942 4.916521 12.379603 14 C 4.478740 2.870026 2.437646 3.778853 11.382424 15 C 4.913441 3.728940 3.282252 3.579544 10.929469 16 C 5.530349 4.205555 4.195333 3.980816 11.040956 17 C 6.108837 5.151341 5.125987 4.764358 11.229181 18 C 6.373848 5.821747 5.496593 5.025745 11.067652 19 C 5.639597 5.341304 4.740243 4.988526 11.295490 20 C 4.749652 4.256185 3.530702 4.471254 11.374478 21 C 5.772039 4.328661 3.757657 2.408992 9.955197 22 C 7.079469 5.392765 5.045891 1.301639 8.877444 23 C 9.190761 7.256629 7.183432 2.307229 7.767361 24 C 9.294695 7.566483 7.257183 1.377042 6.865472 25 C 10.620208 8.979685 8.586980 2.459618 5.389694 26 C 11.800620 10.040466 9.745580 3.737154 4.831700 27 C 13.033123 11.342326 10.983102 4.876847 3.509231 28 C 13.203842 11.689785 11.194413 5.074749 2.595180 29 C 12.168893 10.801826 10.209771 4.229912 3.509901 30 C 10.843288 9.428396 8.869415 2.846410 4.832565 31 C 14.561409 13.095683 12.565195 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556623 16.150041 33 H 2.150959 3.228113 2.128696 7.337055 14.521043 34 H 5.849660 4.197005 4.458619 4.079607 11.144227 35 H 7.404742 6.902255 6.580420 5.470643 10.794109 36 H 6.019955 4.874826 4.031711 2.575203 9.733812 37 H 10.052285 8.035300 8.076491 3.350153 7.730075 38 H 11.846862 9.955584 9.788760 4.091106 5.632997 39 H 13.944168 12.180122 11.881841 5.839027 3.491787 40 H 12.482369 11.275146 10.588574 4.862772 3.493093 41 H 10.065193 8.802947 8.150283 2.480562 5.648540 42 H 3.934049 3.307954 2.069108 4.966074 12.169191 43 H 4.155830 2.792443 2.085175 5.146329 12.506288 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536847 0.000000 14 C 4.054936 3.612943 1.517824 0.000000 15 C 4.648298 4.115871 2.694936 1.576179 0.000000 16 C 5.027071 5.030171 3.891592 2.589792 1.477062 17 C 5.737456 5.718884 4.986133 3.826821 2.449090 18 C 6.304432 5.854469 5.307237 4.375572 2.812551 19 C 5.799479 4.950659 4.520048 3.903511 2.440595 20 C 4.869294 3.899441 3.187470 2.689088 1.467800 21 C 5.471855 4.787243 2.599108 1.467586 1.586037 22 C 6.607362 6.172968 3.887437 2.619801 2.679885 23 C 8.505729 8.405345 6.089174 4.793032 4.887758 24 C 8.792852 8.376992 6.049967 4.835029 4.714252 25 C 10.190600 9.648022 7.335077 6.190036 5.939863 26 C 11.280837 10.866055 8.499036 7.333471 7.180820 27 C 12.570755 12.058852 9.709659 8.584826 8.346731 28 C 12.874732 12.167445 9.904951 8.852589 8.465671 29 C 11.940610 11.100733 8.933429 7.939699 7.450673 30 C 10.577310 9.797463 7.604960 6.570279 6.121360 31 C 14.269990 13.503931 11.266827 10.247654 9.819898 32 H 1.080236 3.137227 4.463162 4.871249 5.415291 33 H 3.151148 1.079554 2.875935 4.062151 4.426011 34 H 5.111399 5.455354 4.160071 2.758440 2.217991 35 H 7.357910 6.902320 6.352154 5.383924 3.811581 36 H 5.944012 4.883073 2.756835 2.175855 2.211829 37 H 9.280393 9.329734 7.031207 5.733946 5.865825 38 H 11.216998 10.979262 8.583653 7.387450 7.379613 39 H 13.424739 12.994868 10.614520 9.476351 9.296452 40 H 12.362277 11.380555 9.328209 8.420020 7.829815 41 H 9.898658 8.991798 6.910722 5.949465 5.391947 42 H 4.146412 2.666620 1.086123 2.177527 2.913918 43 H 3.904321 3.175803 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728369 2.347078 1.338354 0.000000 21 C 2.639229 3.739883 4.070975 3.655340 2.644567 22 C 3.098719 4.144596 4.660783 4.595737 3.858134 23 C 4.749015 5.604993 6.334503 6.635173 6.124397 24 C 4.811421 5.542700 5.966640 6.145845 5.721631 25 C 6.043994 6.588979 6.820220 7.023104 6.761767 26 C 7.161155 7.707010 8.047648 8.346274 8.090310 27 C 8.347458 8.780971 8.986911 9.287746 9.134591 28 C 8.575642 8.889915 8.868694 9.090924 9.046442 29 C 7.677683 7.950345 7.780336 7.900505 7.887851 30 C 6.370807 6.749083 6.679602 6.776665 6.657986 31 C 9.930905 10.168313 10.061523 10.287651 10.318205 32 H 5.552576 6.185608 6.878967 6.532072 5.709921 33 H 5.514301 6.117215 6.007246 4.923588 3.922173 34 H 1.082048 2.112145 3.396917 3.863787 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478097 4.393597 4.389314 3.711922 2.709430 37 H 5.579436 6.380679 7.197262 7.603378 7.135735 38 H 7.264136 7.900863 8.421289 8.772880 8.435981 39 H 9.232952 9.676703 9.953541 10.304675 10.143027 40 H 8.135422 8.303637 7.946742 7.991693 8.076197 41 H 5.778372 6.116342 5.892044 5.864691 5.767143 42 H 4.308444 5.250511 5.277288 4.279118 2.972930 43 H 4.677026 5.874027 6.294267 5.557453 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093738 4.721156 3.028609 2.508383 1.400587 27 C 7.279504 5.973871 4.409861 3.779600 2.421906 28 C 7.451407 6.309434 5.209335 4.270314 2.794515 29 C 6.492411 5.521794 4.950473 3.765377 2.422025 30 C 5.132767 4.136952 3.768393 2.486258 1.400036 31 C 8.829585 7.727410 6.620471 5.705550 4.229765 32 H 6.297053 7.320486 9.048922 9.455299 10.881075 33 H 5.004229 6.457184 8.793355 8.604233 9.780474 34 H 2.955124 3.066161 4.302765 4.668365 5.993467 35 H 4.916764 5.316851 6.744178 6.290564 6.954631 36 H 1.085129 2.129933 4.480063 3.913366 4.952050 37 H 4.931858 3.482863 1.080094 2.211295 2.943437 38 H 6.288322 4.840452 2.737640 2.738092 2.162680 39 H 8.220297 6.865258 5.071064 4.653253 3.404501 40 H 6.953418 6.157557 5.889798 4.632796 3.404733 41 H 4.484226 3.744109 4.035092 2.678957 2.147580 42 H 2.758805 4.154202 6.486346 6.218789 7.371933 43 H 3.081961 4.118640 6.094787 6.157261 7.448076 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425787 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914074 13.229640 13.601026 12.716256 11.343652 33 H 11.051740 12.176301 12.170664 11.035405 9.787359 34 H 6.966161 8.225471 8.627784 7.874612 6.549050 35 H 8.135663 8.954035 8.743298 7.664358 6.696525 36 H 6.254277 7.324228 7.326273 6.256807 4.969219 37 H 2.922786 4.252807 5.282607 5.303620 4.304195 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872373 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871395 3.392273 2.144589 1.083313 42 H 8.612767 9.734908 9.782061 8.715170 7.447365 43 H 8.515121 9.743145 10.027313 9.145496 7.828091 31 32 33 34 35 31 C 0.000000 32 H 15.008788 0.000000 33 H 13.459398 4.166778 0.000000 34 H 10.014537 5.505061 6.080279 0.000000 35 H 9.845810 7.895436 7.002095 4.191046 0.000000 36 H 8.644322 6.866968 4.866057 3.964628 5.170751 37 H 6.622293 9.745366 9.771666 5.007315 7.547357 38 H 4.583019 11.782020 11.258138 6.909655 8.579264 39 H 2.675574 14.046866 13.148578 9.030540 9.907997 40 H 2.676266 13.178811 11.221684 8.456187 7.752826 41 H 4.596074 10.709195 8.915563 6.112081 5.939428 42 H 11.090685 5.195540 2.573252 4.784618 6.269207 43 H 11.391881 4.810911 3.530583 4.754606 7.325203 36 37 38 39 40 36 H 0.000000 37 H 5.552095 0.000000 38 H 6.591059 2.279937 0.000000 39 H 8.313211 4.706316 2.453945 0.000000 40 H 6.588353 6.321220 4.956457 4.302970 0.000000 41 H 4.192234 4.776106 4.296115 4.955309 2.475528 42 H 2.492071 7.491977 8.824315 10.689311 8.994927 43 H 3.226174 6.971189 8.516682 10.593767 9.603670 41 42 43 41 H 0.000000 42 H 6.655137 0.000000 43 H 7.230168 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257169 0.0643486 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7246275755 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6904839270 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000020 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2483. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1865 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2483. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3228 3102. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001355 -0.000000354 -0.000000113 2 9 -0.000000194 -0.000001728 -0.000000021 3 9 -0.000001171 0.000001169 0.000000126 4 8 0.000001251 0.000000749 -0.000000148 5 1 0.000001267 0.000000763 -0.000000034 6 7 0.000000241 0.000002014 0.000000023 7 7 0.000001032 0.000001441 -0.000000100 8 7 0.000000498 0.000001808 0.000000139 9 7 -0.000000051 -0.000000069 -0.000000055 10 7 -0.000001118 -0.000001932 0.000000036 11 6 0.000000722 0.000001612 -0.000000009 12 6 -0.000000425 0.000002162 -0.000000117 13 6 0.000000260 0.000001821 -0.000000024 14 6 0.000000138 0.000000501 0.000000083 15 6 -0.000000128 0.000000598 -0.000000089 16 6 0.000000010 -0.000000454 0.000000038 17 6 -0.000000468 -0.000001174 0.000000047 18 6 -0.000001286 -0.000000876 0.000000021 19 6 -0.000001468 -0.000000032 0.000000063 20 6 -0.000001121 0.000000163 0.000000254 21 6 0.000000259 0.000000631 -0.000000100 22 6 0.000000306 0.000000063 0.000000024 23 6 0.000001252 -0.000000715 -0.000000189 24 6 0.000000492 -0.000000572 0.000000021 25 6 0.000000106 -0.000000840 -0.000000034 26 6 0.000000633 -0.000001242 -0.000000137 27 6 0.000000268 -0.000001605 0.000000011 28 6 -0.000000487 -0.000001475 -0.000000089 29 6 -0.000000969 -0.000000945 -0.000000057 30 6 -0.000000679 -0.000000861 0.000000014 31 6 -0.000000945 -0.000001648 0.000000255 32 1 0.000001191 0.000001428 -0.000000046 33 1 -0.000000678 0.000002388 0.000000146 34 1 0.000000661 -0.000000634 -0.000000069 35 1 -0.000001661 -0.000001418 0.000000100 36 1 -0.000000427 0.000000869 0.000000083 37 1 0.000001665 -0.000001047 -0.000000153 38 1 0.000001263 -0.000001262 -0.000000080 39 1 0.000000679 -0.000001770 -0.000000053 40 1 -0.000001647 -0.000001000 0.000000107 41 1 -0.000001056 -0.000000516 0.000000057 42 1 -0.000000298 0.000001923 0.000000058 43 1 0.000000729 0.000002065 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002388 RMS 0.000000906 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 0.000000075 Search for a local minimum. Step number 161 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 9.09D-13 DEPred=-5.35D-12 R=-1.70D-01 Trust test=-1.70D-01 RLast= 5.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.33634784D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13956 0.86044 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 -0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 0.00000 -0.00000 0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 0.00000 2.56054 R8 2.50022 -0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 0.00000 -0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 0.00000 -0.00000 2.49623 R11 2.53272 0.00000 0.00000 -0.00000 0.00000 2.53272 R12 2.74566 0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 0.00000 -0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 -0.00000 0.00000 2.86827 R19 2.05247 -0.00000 -0.00000 0.00000 -0.00000 2.05247 R20 2.06517 0.00000 -0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 0.00000 -0.00000 0.00000 2.97855 R22 2.77334 -0.00000 -0.00000 0.00000 -0.00000 2.77334 R23 2.79124 -0.00000 -0.00000 0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 0.00000 -0.00000 2.77374 R25 2.99718 0.00000 0.00000 -0.00000 -0.00000 2.99718 R26 2.54527 -0.00000 0.00000 -0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 -0.00000 0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 0.00000 -0.00000 2.05060 R34 2.58413 0.00000 -0.00000 0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 -0.00000 0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 0.00000 -0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 -0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 -0.00000 0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 -0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 -0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 0.00000 -0.00000 2.09533 A7 2.27729 0.00000 0.00000 -0.00000 0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 0.00000 0.00000 2.00039 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 0.00000 -0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 -0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 0.00000 -0.00000 2.14411 A15 1.92439 0.00000 -0.00000 0.00000 0.00000 1.92439 A16 1.89002 0.00000 0.00000 -0.00000 0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 0.00000 -0.00000 0.00000 -0.00000 1.87555 A20 1.90564 0.00000 -0.00000 0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 -0.00000 -0.00000 2.11435 A25 2.11269 -0.00000 -0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 -0.00000 0.00000 -0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 0.00000 -0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 -0.00000 -0.00000 0.00000 0.00000 2.09335 A31 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09809 A32 2.08312 0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 -0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 0.00000 -0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 0.00000 -0.00000 2.16626 A40 2.11885 -0.00000 -0.00000 0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 -0.00000 0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 -0.00000 0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 0.00000 -0.00000 2.19298 A45 2.02696 0.00000 -0.00000 0.00000 0.00000 2.02696 A46 2.12946 0.00000 0.00000 -0.00000 -0.00000 2.12946 A47 1.92664 -0.00000 -0.00000 0.00000 0.00000 1.92664 A48 1.94660 -0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 -0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 -0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 0.00000 0.00000 -0.00000 0.00000 2.07705 A61 2.10750 0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 -0.00000 0.00000 2.09908 A66 2.09549 0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 0.00000 -0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 -0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 -0.00000 0.00000 2.09940 A73 2.10770 0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13246 -0.00000 -0.00000 0.00000 -0.00000 3.13246 D3 -0.00769 0.00000 -0.00000 0.00000 0.00000 -0.00769 D4 3.12292 0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84933 0.00000 0.00001 -0.00000 0.00000 -0.84933 D6 1.68033 -0.00000 0.00001 -0.00000 0.00000 1.68033 D7 2.90251 0.00000 0.00001 -0.00000 0.00000 2.90252 D8 -0.00796 -0.00000 -0.00000 0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 0.00000 0.00000 3.13446 D10 0.00703 0.00000 0.00000 -0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 -0.00000 0.00000 -0.00074 D13 3.11801 0.00000 -0.00000 0.00000 -0.00000 3.11801 D14 0.00550 0.00000 -0.00000 0.00000 0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 0.00000 -0.00000 -0.00421 D17 3.13527 0.00000 0.00000 -0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 -0.00000 0.00000 -3.11981 D19 0.01967 0.00000 0.00000 -0.00000 0.00000 0.01967 D20 -0.84168 -0.00000 -0.00001 0.00001 -0.00000 -0.84168 D21 -2.99533 -0.00000 -0.00001 0.00001 -0.00000 -2.99533 D22 1.21491 -0.00000 -0.00001 0.00001 -0.00000 1.21491 D23 2.27160 -0.00000 -0.00001 0.00001 -0.00000 2.27160 D24 0.11795 -0.00000 -0.00001 0.00001 -0.00000 0.11794 D25 -1.95500 -0.00000 -0.00001 0.00001 -0.00000 -1.95500 D26 -0.00365 0.00000 0.00000 -0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 -0.00000 0.00000 -3.13043 D28 -0.00254 -0.00000 -0.00000 0.00000 -0.00000 -0.00254 D29 -3.13483 -0.00000 -0.00000 0.00000 -0.00000 -3.13483 D30 1.17678 -0.00000 -0.00000 0.00000 -0.00000 1.17678 D31 -1.31005 -0.00000 -0.00000 -0.00000 -0.00000 -1.31005 D32 -2.61581 0.00000 -0.00000 0.00000 -0.00000 -2.61581 D33 -2.99542 -0.00000 -0.00000 0.00000 -0.00000 -2.99542 D34 0.80094 -0.00000 -0.00000 -0.00000 -0.00000 0.80094 D35 -0.50482 0.00000 -0.00000 -0.00000 -0.00000 -0.50482 D36 -0.89806 -0.00000 -0.00000 0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 -0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 0.00000 -0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 -0.00000 -0.00000 0.00000 0.00000 -0.03307 D40 -2.58385 -0.00000 -0.00000 0.00000 0.00000 -2.58384 D41 2.44361 -0.00000 -0.00000 0.00000 0.00000 2.44362 D42 -0.10716 -0.00000 -0.00000 0.00000 0.00000 -0.10716 D43 0.08074 0.00000 0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 -0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 -0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 0.00000 0.00000 -0.00000 0.00000 -2.87879 D48 0.27920 -0.00000 0.00000 -0.00000 0.00000 0.27920 D49 -0.25760 0.00000 0.00000 -0.00000 0.00000 -0.25760 D50 2.90040 0.00000 0.00000 -0.00000 0.00000 2.90040 D51 2.30481 0.00000 0.00001 -0.00000 0.00000 2.30481 D52 -0.82038 0.00000 0.00000 -0.00000 0.00000 -0.82038 D53 0.02712 0.00000 -0.00001 0.00000 -0.00000 0.02712 D54 3.06911 0.00000 -0.00000 0.00000 -0.00000 3.06911 D55 -2.54457 -0.00000 -0.00001 0.00000 -0.00000 -2.54457 D56 0.49742 -0.00000 -0.00000 0.00000 -0.00000 0.49742 D57 1.18260 -0.00000 -0.00001 0.00001 -0.00000 1.18260 D58 -2.05860 -0.00000 -0.00001 0.00000 -0.00000 -2.05860 D59 -0.23421 0.00000 -0.00000 0.00000 -0.00000 -0.23421 D60 -2.57215 0.00000 -0.00000 0.00000 -0.00000 -2.57215 D61 2.28111 0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 0.00000 -0.00000 0.00000 -0.05683 D63 3.12939 -0.00000 -0.00000 0.00000 -0.00000 3.12939 D64 -0.20668 0.00000 -0.00000 0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 -0.00000 0.00000 -0.02878 D66 2.91833 0.00000 0.00000 -0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 0.00000 -0.00000 -2.84724 D68 0.46482 0.00000 -0.00000 0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 -0.00000 0.00000 -0.25182 D72 2.70798 -0.00000 0.00000 -0.00000 0.00000 2.70798 D73 2.79024 0.00000 0.00000 -0.00000 0.00000 2.79025 D74 -0.24871 0.00000 0.00000 -0.00000 0.00000 -0.24871 D75 -0.05481 0.00000 0.00000 0.00000 0.00001 -0.05481 D76 3.07012 -0.00000 0.00000 0.00001 0.00001 3.07012 D77 1.28100 0.00000 0.00000 0.00000 0.00001 1.28101 D78 -1.87726 0.00000 0.00000 0.00001 0.00001 -1.87725 D79 -2.67225 0.00000 0.00000 0.00000 0.00001 -2.67224 D80 0.45268 0.00000 0.00000 0.00001 0.00001 0.45269 D81 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 0.00000 0.00000 -0.00000 -0.00000 3.13899 D83 -3.12192 -0.00000 0.00000 0.00000 0.00000 -3.12192 D84 0.00956 0.00000 0.00000 -0.00000 0.00000 0.00956 D85 -2.95259 0.00000 0.00001 -0.00000 0.00001 -2.95258 D86 0.18957 0.00000 0.00001 0.00000 0.00001 0.18958 D87 0.19954 0.00000 0.00001 0.00000 0.00001 0.19955 D88 -2.94148 0.00000 0.00001 0.00000 0.00001 -2.94147 D89 -3.13207 -0.00000 -0.00000 0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 0.00000 0.00000 0.02179 D91 0.00896 -0.00000 -0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 -0.00000 0.00000 -3.12037 D93 3.13406 0.00000 0.00000 -0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 -0.00000 0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14019 D99 3.12472 -0.00000 -0.00000 0.00000 -0.00000 3.12472 D100 -0.01066 -0.00000 -0.00000 0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 -0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 -0.00000 0.00000 -0.00000 0.00335 D106 -3.14002 -0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 -0.00000 0.00000 0.00149 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=-1.742259D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721773 5.243779 7.310612 2 9 0 -1.084175 8.017405 3.886543 3 9 0 3.937964 9.708422 4.055863 4 8 0 3.114107 5.633795 4.849468 5 1 0 3.284159 5.418551 3.910729 6 7 0 5.213045 7.482208 0.928351 7 7 0 4.354792 6.046529 2.436347 8 7 0 4.959654 7.083876 3.063299 9 7 0 2.065422 7.505622 8.473208 10 7 0 -0.534311 9.408709 15.377032 11 6 0 4.530815 6.334506 1.159243 12 6 0 5.460296 7.926995 2.149629 13 6 0 4.959976 7.156864 4.514406 14 6 0 3.561061 6.918549 5.052953 15 6 0 2.448730 8.030805 4.953212 16 6 0 1.090562 7.559617 4.613987 17 6 0 0.150179 8.435670 4.211060 18 6 0 0.392164 9.854485 4.357249 19 6 0 1.681667 10.263471 4.334082 20 6 0 2.691135 9.395235 4.469468 21 6 0 3.116184 7.540188 6.305733 22 6 0 2.334964 6.873603 7.367693 23 6 0 1.062570 5.467391 8.877196 24 6 0 1.343704 6.721209 9.345026 25 6 0 0.941886 7.282066 10.649767 26 6 0 0.408146 6.470610 11.658879 27 6 0 0.024711 7.012442 12.875014 28 6 0 0.177419 8.385438 13.100782 29 6 0 0.716171 9.205939 12.103718 30 6 0 1.094003 8.652875 10.890275 31 6 0 -0.216124 8.951364 14.359669 32 1 0 4.154129 5.693267 0.375771 33 1 0 5.983906 8.833319 2.413913 34 1 0 0.855416 6.507549 4.707192 35 1 0 -0.445409 10.491001 4.637698 36 1 0 3.761004 8.313054 6.711182 37 1 0 0.503627 4.675723 9.354112 38 1 0 0.298250 5.402925 11.505187 39 1 0 -0.386264 6.376962 13.651006 40 1 0 0.835082 10.268797 12.280791 41 1 0 1.511610 9.282064 10.113557 42 1 0 5.357469 8.124378 4.806946 43 1 0 5.603531 6.368739 4.913151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224040 0.000000 3 F 5.952976 5.301895 0.000000 4 O 2.854459 4.922844 4.232155 0.000000 5 H 3.745771 5.083008 4.341833 0.977998 0.000000 6 N 7.611360 6.977987 4.045145 4.816361 4.107780 7 N 5.597826 5.964041 4.025672 2.744595 1.927281 8 N 5.648849 6.170662 2.986181 2.949437 2.509726 9 N 2.566253 5.587430 5.279363 4.211290 5.163081 10 N 9.354341 11.587469 12.176204 11.763951 12.727066 11 C 6.849799 6.465170 4.486110 4.014452 3.156549 12 C 6.914619 6.771643 3.020712 4.248824 3.758901 13 C 4.686643 6.137304 2.786614 2.416452 2.488880 14 C 3.359295 4.913880 2.986575 1.375416 1.905609 15 C 3.722004 3.690444 2.416082 2.489809 2.934039 16 C 3.610168 2.338424 3.610618 2.803386 3.144933 17 C 4.718612 1.343088 3.998913 4.128310 4.360624 18 C 5.634610 2.403332 3.561582 5.046333 5.314182 19 C 5.835979 3.590958 2.340163 4.873542 5.120592 20 C 5.123119 4.060934 1.350458 3.804174 4.059296 21 C 2.868389 4.870650 3.230863 2.398968 3.203998 22 C 1.742294 5.011707 4.644784 2.913013 3.868947 23 C 1.714274 6.001475 7.035587 4.523172 5.440923 24 C 2.542552 6.113081 6.605215 4.952457 5.915561 25 C 3.989084 7.098370 7.638276 6.409275 7.373844 26 C 4.705119 8.064044 8.986038 7.374995 8.331393 27 C 6.080358 9.112200 10.017948 8.709444 9.670724 28 C 6.766174 9.307485 9.884460 9.180406 10.144522 29 C 6.299508 8.495636 8.683341 8.434124 9.384239 30 C 4.982972 7.362102 7.477398 7.048901 7.998231 31 C 8.197001 10.550458 11.135439 10.608517 11.572083 32 H 7.362773 6.720637 5.450805 4.593381 3.650787 33 H 7.418102 7.265818 2.765444 4.940105 4.603231 34 H 3.020842 2.591360 4.491316 2.425978 2.778320 35 H 6.274909 2.662881 4.490537 6.025567 6.337816 36 H 3.733393 5.616205 3.004844 3.326092 4.055622 37 H 2.445906 6.601686 8.074290 5.293800 6.157399 38 H 4.432404 8.172536 9.342230 7.230556 8.160374 39 H 6.777058 9.925869 11.039218 9.501156 10.452921 40 H 7.123181 8.900321 8.808595 9.049959 9.979019 41 H 4.920204 6.863903 6.539467 6.602158 7.519557 42 H 5.271098 6.507946 2.255729 3.352236 3.524673 43 H 4.699085 6.964010 3.829169 2.596427 2.699480 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175142 6.619204 6.149924 0.000000 10 N 15.668692 14.236184 13.682709 7.618605 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402979 12 C 1.323061 2.200114 1.340256 7.189602 14.597773 13 C 3.609666 2.432575 1.452942 4.916522 12.379606 14 C 4.478739 2.870027 2.437646 3.778853 11.382424 15 C 4.913441 3.728945 3.282253 3.579541 10.929464 16 C 5.530350 4.205561 4.195334 3.980810 11.040947 17 C 6.108837 5.151347 5.125988 4.764352 11.229170 18 C 6.373848 5.821754 5.496594 5.025741 11.067642 19 C 5.639598 5.341311 4.740244 4.988524 11.295483 20 C 4.749654 4.256192 3.530704 4.471251 11.374474 21 C 5.772039 4.328662 3.757657 2.408992 9.955197 22 C 7.079469 5.392767 5.045891 1.301639 8.877444 23 C 9.190760 7.256629 7.183431 2.307229 7.767361 24 C 9.294694 7.566484 7.257183 1.377042 6.865472 25 C 10.620207 8.979686 8.586981 2.459618 5.389694 26 C 11.800619 10.040466 9.745579 3.737153 4.831700 27 C 13.033121 11.342326 10.983102 4.876846 3.509231 28 C 13.203842 11.689787 11.194414 5.074749 2.595180 29 C 12.168893 10.801829 10.209774 4.229913 3.509901 30 C 10.843288 9.428398 8.869418 2.846411 4.832565 31 C 14.561408 13.095685 12.565197 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556624 16.150041 33 H 2.150959 3.228113 2.128696 7.337053 14.521043 34 H 5.849660 4.197012 4.458621 4.079600 11.144217 35 H 7.404741 6.902261 6.580421 5.470639 10.794098 36 H 6.019956 4.874827 4.031711 2.575205 9.733815 37 H 10.052284 8.035300 8.076490 3.350153 7.730074 38 H 11.846860 9.955583 9.788757 4.091104 5.632997 39 H 13.944166 12.180122 11.881839 5.839026 3.491787 40 H 12.482369 11.275149 10.588578 4.862773 3.493093 41 H 10.065193 8.802950 8.150287 2.480564 5.648540 42 H 3.934049 3.307954 2.069108 4.966076 12.169195 43 H 4.155830 2.792441 2.085174 5.146331 12.506292 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536847 0.000000 14 C 4.054936 3.612942 1.517824 0.000000 15 C 4.648302 4.115870 2.694936 1.576179 0.000000 16 C 5.027076 5.030169 3.891592 2.589792 1.477062 17 C 5.737461 5.718881 4.986132 3.826821 2.449090 18 C 6.304437 5.854465 5.307237 4.375572 2.812551 19 C 5.799484 4.950656 4.520049 3.903511 2.440596 20 C 4.869299 3.899440 3.187470 2.689088 1.467800 21 C 5.471856 4.787242 2.599108 1.467586 1.586037 22 C 6.607363 6.172967 3.887437 2.619800 2.679884 23 C 8.505728 8.405344 6.089173 4.793032 4.887759 24 C 8.792852 8.376991 6.049967 4.835028 4.714250 25 C 10.190600 9.648021 7.335079 6.190036 5.939860 26 C 11.280837 10.866053 8.499035 7.333469 7.180819 27 C 12.570754 12.058851 9.709658 8.584825 8.346729 28 C 12.874732 12.167445 9.904953 8.852590 8.465667 29 C 11.940610 11.100734 8.933434 7.939700 7.450667 30 C 10.577310 9.797464 7.604965 6.570280 6.121354 31 C 14.269991 13.503931 11.266829 10.247655 9.819894 32 H 1.080236 3.137226 4.463161 4.871251 5.415297 33 H 3.151148 1.079554 2.875936 4.062149 4.426007 34 H 5.111403 5.455353 4.160071 2.758439 2.217991 35 H 7.357915 6.902316 6.352154 5.383925 3.811582 36 H 5.944013 4.883073 2.756834 2.175855 2.211829 37 H 9.280392 9.329732 7.031206 5.733946 5.865826 38 H 11.216997 10.979259 8.583648 7.387447 7.379614 39 H 13.424739 12.994866 10.614518 9.476349 9.296451 40 H 12.362278 11.380557 9.328216 8.420022 7.829808 41 H 9.898658 8.991800 6.910730 5.949467 5.391939 42 H 4.146412 2.666621 1.086123 2.177527 2.913917 43 H 3.904321 3.175804 1.092841 2.119793 3.566068 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728369 2.347078 1.338354 0.000000 21 C 2.639228 3.739884 4.070976 3.655342 2.644567 22 C 3.098717 4.144596 4.660784 4.595737 3.858133 23 C 4.749015 5.604994 6.334506 6.635176 6.124398 24 C 4.811417 5.542696 5.966638 6.145844 5.721630 25 C 6.043987 6.588972 6.820215 7.023100 6.761764 26 C 7.161154 7.707010 8.047650 8.346275 8.090309 27 C 8.347455 8.780969 8.986911 9.287746 9.134590 28 C 8.575634 8.889905 8.868686 9.090919 9.046438 29 C 7.677670 7.950327 7.780320 7.900494 7.887845 30 C 6.370794 6.749066 6.679587 6.776654 6.657980 31 C 9.930897 10.168303 10.061514 10.287645 10.318200 32 H 5.552583 6.185616 6.878974 6.532080 5.709928 33 H 5.514295 6.117208 6.007238 4.923580 3.922167 34 H 1.082048 2.112145 3.396917 3.863787 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478096 4.393598 4.389316 3.711924 2.709431 37 H 5.579437 6.380682 7.197266 7.603381 7.135736 38 H 7.264139 7.900871 8.421297 8.772885 8.435982 39 H 9.232952 9.676705 9.953544 10.304677 10.143027 40 H 8.135405 8.303614 7.946720 7.991679 8.076188 41 H 5.778354 6.116317 5.892021 5.864675 5.767133 42 H 4.308443 5.250510 5.277286 4.279117 2.972928 43 H 4.677026 5.874027 6.294267 5.557453 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093737 4.721155 3.028610 2.508383 1.400587 27 C 7.279504 5.973871 4.409862 3.779600 2.421906 28 C 7.451407 6.309434 5.209334 4.270314 2.794515 29 C 6.492412 5.521794 4.950472 3.765377 2.422025 30 C 5.132768 4.136952 3.768392 2.486258 1.400036 31 C 8.829585 7.727410 6.620471 5.705550 4.229765 32 H 6.297055 7.320487 9.048922 9.455299 10.881075 33 H 5.004227 6.457182 8.793352 8.604232 9.780473 34 H 2.955122 3.066158 4.302764 4.668359 5.993460 35 H 4.916766 5.316852 6.744183 6.290563 6.954626 36 H 1.085129 2.129933 4.480063 3.913367 4.952052 37 H 4.931858 3.482863 1.080094 2.211295 2.943436 38 H 6.288320 4.840450 2.737641 2.738092 2.162679 39 H 8.220296 6.865257 5.071065 4.653253 3.404501 40 H 6.953420 6.157558 5.889797 4.632796 3.404734 41 H 4.484229 3.744111 4.035091 2.678957 2.147580 42 H 2.758804 4.154202 6.486345 6.218790 7.371935 43 H 3.081959 4.118640 6.094785 6.157262 7.448078 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914074 13.229641 13.601026 12.716256 11.343652 33 H 11.051737 12.176298 12.170664 11.035407 9.787360 34 H 6.966158 8.225467 8.627775 7.874598 6.549036 35 H 8.135667 8.954036 8.743289 7.664340 6.696508 36 H 6.254275 7.324227 7.326275 6.256812 4.969224 37 H 2.922787 4.252807 5.282607 5.303618 4.304193 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392273 2.144589 1.083313 42 H 8.612765 9.734908 9.782064 8.715177 7.447371 43 H 8.515119 9.743144 10.027316 9.145504 7.828099 31 32 33 34 35 31 C 0.000000 32 H 15.008788 0.000000 33 H 13.459398 4.166778 0.000000 34 H 10.014527 5.505067 6.080274 0.000000 35 H 9.845800 7.895444 7.002087 4.191046 0.000000 36 H 8.644324 6.866969 4.866055 3.964627 5.170754 37 H 6.622292 9.745366 9.771664 5.007315 7.547362 38 H 4.583019 11.782021 11.258133 6.909658 8.579275 39 H 2.675574 14.046867 13.148574 9.030539 9.908003 40 H 2.676266 13.178811 11.221687 8.456170 7.752800 41 H 4.596074 10.709195 8.915566 6.112062 5.939400 42 H 11.090688 5.195541 2.573252 4.784617 6.269206 43 H 11.391885 4.810909 3.530585 4.754606 7.325203 36 37 38 39 40 36 H 0.000000 37 H 5.552095 0.000000 38 H 6.591055 2.279941 0.000000 39 H 8.313208 4.706317 2.453945 0.000000 40 H 6.588361 6.321218 4.956457 4.302970 0.000000 41 H 4.192244 4.776103 4.296115 4.955309 2.475528 42 H 2.492070 7.491977 8.824310 10.689309 8.994936 43 H 3.226171 6.971187 8.516675 10.593763 9.603681 41 42 43 41 H 0.000000 42 H 6.655147 0.000000 43 H 7.230180 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257170 0.0643487 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7246478378 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6905041897 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000008 0.000007 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1225. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2164 427. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1225. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2500 1723. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001337 -0.000000304 -0.000000116 2 9 -0.000000197 -0.000001733 -0.000000022 3 9 -0.000001167 0.000001160 0.000000097 4 8 0.000001205 0.000000685 -0.000000104 5 1 0.000001270 0.000000772 -0.000000063 6 7 0.000000241 0.000001970 0.000000027 7 7 0.000000869 0.000001518 -0.000000072 8 7 0.000000426 0.000001783 0.000000073 9 7 0.000000024 -0.000000111 -0.000000029 10 7 -0.000001148 -0.000001910 0.000000096 11 6 0.000000748 0.000001635 -0.000000029 12 6 -0.000000247 0.000002121 -0.000000043 13 6 0.000000260 0.000001760 0.000000020 14 6 0.000000275 0.000000717 0.000000020 15 6 -0.000000152 0.000000379 0.000000018 16 6 -0.000000016 -0.000000465 -0.000000025 17 6 -0.000000446 -0.000001137 0.000000031 18 6 -0.000001248 -0.000000821 0.000000055 19 6 -0.000001541 -0.000000190 0.000000094 20 6 -0.000001076 0.000000365 0.000000154 21 6 0.000000137 0.000000609 -0.000000045 22 6 0.000000352 0.000000084 -0.000000003 23 6 0.000001199 -0.000000717 -0.000000155 24 6 0.000000495 -0.000000584 -0.000000019 25 6 0.000000132 -0.000000856 -0.000000042 26 6 0.000000536 -0.000001233 -0.000000089 27 6 0.000000213 -0.000001455 -0.000000027 28 6 -0.000000523 -0.000001418 0.000000036 29 6 -0.000000950 -0.000001067 0.000000100 30 6 -0.000000605 -0.000000810 0.000000058 31 6 -0.000000841 -0.000001760 -0.000000051 32 1 0.000001159 0.000001446 -0.000000053 33 1 -0.000000643 0.000002377 0.000000125 34 1 0.000000655 -0.000000654 -0.000000075 35 1 -0.000001648 -0.000001416 0.000000129 36 1 -0.000000423 0.000000902 0.000000065 37 1 0.000001655 -0.000001058 -0.000000152 38 1 0.000001180 -0.000001271 -0.000000127 39 1 0.000000599 -0.000001763 -0.000000109 40 1 -0.000001562 -0.000001024 0.000000115 41 1 -0.000000975 -0.000000528 0.000000081 42 1 -0.000000287 0.000001933 0.000000058 43 1 0.000000730 0.000002072 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002377 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 0.000000246 RMS 0.000000053 Search for a local minimum. Step number 162 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= 4.55D-12 DEPred=-1.74D-11 R=-2.61D-01 Trust test=-2.61D-01 RLast= 3.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-7.11578072D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50697 0.49303 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 -0.00000 0.00000 0.00000 3.29246 R2 3.23951 0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 0.00000 -0.00000 0.00000 2.53807 R4 2.55200 0.00000 -0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 -0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 -0.00000 0.00000 -0.00000 0.00000 2.60223 R15 2.19195 0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 -0.00000 0.00000 0.00000 2.86827 R19 2.05247 0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 0.00000 -0.00000 0.00000 0.00000 2.97855 R22 2.77334 -0.00000 0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99718 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 -0.00000 -0.00000 0.00000 0.00000 2.54527 R27 2.04477 0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 -0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 -0.00000 0.00000 0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58414 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 -0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 0.00000 -0.00000 0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 -0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 -0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 0.00000 -0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 -0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 0.00000 -0.00000 0.00000 0.00000 2.27729 A8 1.94944 0.00000 0.00000 -0.00000 0.00000 1.94944 A9 2.00039 0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 -0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 -0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 -0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 0.00000 -0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 -0.00000 0.00000 0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 0.00000 -0.00000 0.00000 -0.00000 2.00804 A24 2.11435 0.00000 0.00000 -0.00000 -0.00000 2.11435 A25 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 -0.00000 0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 0.00000 -0.00000 0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 0.00000 0.00000 1.95272 A29 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09335 0.00000 -0.00000 -0.00000 -0.00000 2.09335 A31 2.09809 0.00000 -0.00000 0.00000 0.00000 2.09809 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 0.00000 0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 0.00000 0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 0.00000 0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 0.00000 0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 0.00000 0.00000 2.10810 A44 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12946 -0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 0.00000 -0.00000 0.00000 0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 0.00000 -0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 -0.00000 0.00000 -0.00000 0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 -0.00000 -0.00000 0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 -0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13246 0.00000 0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12292 D5 -0.84933 -0.00000 -0.00000 0.00001 0.00000 -0.84933 D6 1.68033 0.00000 -0.00000 0.00000 0.00000 1.68033 D7 2.90252 0.00000 -0.00000 0.00000 0.00000 2.90252 D8 -0.00796 -0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 -0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 -0.00000 0.00000 0.00000 -0.00074 D13 3.11801 0.00000 0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 0.00000 -0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 -0.00000 0.00000 0.00000 -3.11981 D19 0.01967 0.00000 -0.00000 0.00000 0.00000 0.01967 D20 -0.84168 0.00000 0.00000 -0.00001 -0.00001 -0.84168 D21 -2.99533 0.00000 0.00000 -0.00001 -0.00001 -2.99534 D22 1.21491 0.00000 0.00000 -0.00001 -0.00001 1.21490 D23 2.27160 0.00000 0.00000 -0.00001 -0.00001 2.27159 D24 0.11794 0.00000 0.00000 -0.00001 -0.00001 0.11793 D25 -1.95500 0.00000 0.00000 -0.00001 -0.00001 -1.95501 D26 -0.00365 -0.00000 -0.00000 0.00000 0.00000 -0.00365 D27 -3.13043 -0.00000 -0.00000 0.00000 0.00000 -3.13043 D28 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 -0.00000 -0.00000 -3.13483 D30 1.17678 -0.00000 0.00000 -0.00000 -0.00000 1.17677 D31 -1.31005 0.00000 0.00000 -0.00000 -0.00000 -1.31005 D32 -2.61581 -0.00000 0.00000 -0.00000 -0.00000 -2.61581 D33 -2.99542 0.00000 0.00000 -0.00000 -0.00000 -2.99542 D34 0.80094 0.00000 0.00000 -0.00000 0.00000 0.80094 D35 -0.50482 -0.00000 0.00000 -0.00000 0.00000 -0.50482 D36 -0.89807 0.00000 0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 0.00000 0.00000 -0.00000 0.00000 2.89829 D38 1.59253 -0.00000 0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 0.00000 -0.00000 -0.00000 -0.00000 -0.03307 D40 -2.58384 0.00000 -0.00000 -0.00000 -0.00000 -2.58385 D41 2.44362 0.00000 -0.00000 -0.00000 -0.00000 2.44361 D42 -0.10716 0.00000 -0.00000 -0.00000 -0.00000 -0.10716 D43 0.08074 -0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 -0.00000 0.00000 0.19780 D47 -2.87879 -0.00000 -0.00000 0.00000 0.00000 -2.87879 D48 0.27920 -0.00000 -0.00000 0.00000 0.00000 0.27920 D49 -0.25760 0.00000 -0.00000 0.00000 0.00000 -0.25760 D50 2.90040 -0.00000 -0.00000 0.00000 0.00000 2.90040 D51 2.30481 0.00000 -0.00000 0.00000 0.00000 2.30481 D52 -0.82038 0.00000 -0.00000 0.00000 0.00000 -0.82038 D53 0.02712 -0.00000 0.00000 -0.00000 -0.00000 0.02712 D54 3.06911 -0.00000 0.00000 -0.00000 -0.00000 3.06911 D55 -2.54457 0.00000 0.00000 -0.00000 -0.00000 -2.54457 D56 0.49742 -0.00000 0.00000 -0.00000 -0.00000 0.49742 D57 1.18260 0.00000 0.00000 -0.00001 -0.00001 1.18259 D58 -2.05860 -0.00000 0.00000 -0.00001 -0.00000 -2.05860 D59 -0.23421 -0.00000 0.00000 -0.00000 -0.00000 -0.23422 D60 -2.57215 -0.00000 0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 0.00000 -0.00000 -0.05683 D63 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 -0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 0.00000 -0.00000 -0.00000 -2.84725 D68 0.46482 0.00000 0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 0.00000 0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 -0.00000 0.00000 0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 0.00000 0.00000 2.70798 D73 2.79025 -0.00000 -0.00000 0.00000 0.00000 2.79025 D74 -0.24871 -0.00000 -0.00000 0.00000 0.00000 -0.24871 D75 -0.05481 -0.00000 -0.00000 -0.00000 -0.00001 -0.05481 D76 3.07012 -0.00000 -0.00000 -0.00001 -0.00001 3.07012 D77 1.28101 -0.00000 -0.00000 -0.00000 -0.00001 1.28100 D78 -1.87725 -0.00000 -0.00000 -0.00000 -0.00001 -1.87726 D79 -2.67224 -0.00000 -0.00000 -0.00000 -0.00001 -2.67224 D80 0.45269 -0.00000 -0.00000 -0.00000 -0.00001 0.45268 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D83 -3.12192 -0.00000 -0.00000 -0.00000 -0.00000 -3.12192 D84 0.00956 -0.00000 -0.00000 0.00000 0.00000 0.00956 D85 -2.95258 -0.00000 -0.00001 0.00000 -0.00000 -2.95258 D86 0.18958 -0.00000 -0.00001 -0.00000 -0.00001 0.18958 D87 0.19955 -0.00000 -0.00001 0.00000 -0.00001 0.19955 D88 -2.94147 -0.00000 -0.00001 -0.00000 -0.00001 -2.94148 D89 -3.13207 0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 0.00000 0.00000 -3.12037 D93 3.13406 0.00000 -0.00000 0.00000 0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 0.00000 0.00000 -3.14019 D99 3.12472 -0.00000 0.00000 -0.00000 -0.00000 3.12472 D100 -0.01066 0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 -0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 0.00000 0.00000 -0.00000 0.00000 -0.00437 D105 0.00335 0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 -0.00000 0.00149 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 0.000013 0.000004 NO Predicted change in Energy=-4.330530D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721759 5.243786 7.310608 2 9 0 -1.084173 8.017397 3.886516 3 9 0 3.937962 9.708426 4.055869 4 8 0 3.114105 5.633797 4.849471 5 1 0 3.284164 5.418550 3.910733 6 7 0 5.213049 7.482205 0.928357 7 7 0 4.354805 6.046523 2.436355 8 7 0 4.959657 7.083877 3.063305 9 7 0 2.065413 7.505626 8.473207 10 7 0 -0.534284 9.408701 15.377048 11 6 0 4.530829 6.334499 1.159250 12 6 0 5.460293 7.926999 2.149635 13 6 0 4.959974 7.156869 4.514413 14 6 0 3.561057 6.918553 5.052955 15 6 0 2.448725 8.030807 4.953207 16 6 0 1.090560 7.559615 4.613976 17 6 0 0.150177 8.435666 4.211040 18 6 0 0.392159 9.854482 4.357226 19 6 0 1.681661 10.263471 4.334067 20 6 0 2.691130 9.395236 4.469463 21 6 0 3.116174 7.540193 6.305732 22 6 0 2.334953 6.873608 7.367691 23 6 0 1.062558 5.467396 8.877193 24 6 0 1.343696 6.721213 9.345025 25 6 0 0.941883 7.282067 10.649769 26 6 0 0.408139 6.470611 11.658878 27 6 0 0.024712 7.012439 12.875017 28 6 0 0.177431 8.385434 13.100790 29 6 0 0.716186 9.205935 12.103729 30 6 0 1.094011 8.652873 10.890283 31 6 0 -0.216104 8.951357 14.359681 32 1 0 4.154150 5.693254 0.375779 33 1 0 5.983895 8.833327 2.413918 34 1 0 0.855415 6.507547 4.707182 35 1 0 -0.445418 10.490997 4.637667 36 1 0 3.760991 8.313061 6.711182 37 1 0 0.503615 4.675728 9.354108 38 1 0 0.298236 5.402927 11.505183 39 1 0 -0.386265 6.376960 13.651007 40 1 0 0.835106 10.268792 12.280806 41 1 0 1.511620 9.282064 10.113566 42 1 0 5.357464 8.124384 4.806952 43 1 0 5.603529 6.368745 4.913162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224039 0.000000 3 F 5.952973 5.301896 0.000000 4 O 2.854459 4.922842 4.232156 0.000000 5 H 3.745771 5.083007 4.341837 0.977998 0.000000 6 N 7.611357 6.977976 4.045150 4.816359 4.107778 7 N 5.597827 5.964042 4.025682 2.744596 1.927282 8 N 5.648849 6.170658 2.986185 2.949437 2.509726 9 N 2.566253 5.587445 5.279360 4.211290 5.163081 10 N 9.354341 11.587512 12.176202 11.763950 12.727066 11 C 6.849798 6.465166 4.486120 4.014451 3.156548 12 C 6.914616 6.771630 3.020713 4.248822 3.758899 13 C 4.686644 6.137302 2.786613 2.416452 2.488879 14 C 3.359295 4.913879 2.986575 1.375416 1.905610 15 C 3.722003 3.690444 2.416081 2.489809 2.934041 16 C 3.610167 2.338424 3.610619 2.803385 3.144934 17 C 4.718611 1.343088 3.998914 4.128309 4.360625 18 C 5.634610 2.403332 3.561582 5.046333 5.314183 19 C 5.835979 3.590959 2.340163 4.873543 5.120595 20 C 5.123117 4.060933 1.350458 3.804174 4.059298 21 C 2.868389 4.870652 3.230859 2.398967 3.203999 22 C 1.742294 5.011712 4.644781 2.913012 3.868947 23 C 1.714274 6.001485 7.035584 4.523172 5.440923 24 C 2.542552 6.113098 6.605212 4.952457 5.915562 25 C 3.989084 7.098395 7.638273 6.409275 7.373844 26 C 4.705119 8.064066 8.986036 7.374994 8.331392 27 C 6.080358 9.112230 10.017946 8.709443 9.670724 28 C 6.766174 9.307522 9.884458 9.180405 10.144523 29 C 6.299509 8.495676 8.683339 8.434124 9.384241 30 C 4.982973 7.362138 7.477396 7.048901 7.998233 31 C 8.197002 10.550499 11.135437 10.608516 11.572084 32 H 7.362771 6.720635 5.450817 4.593380 3.650786 33 H 7.418099 7.265802 2.765438 4.940102 4.603228 34 H 3.020840 2.591359 4.491316 2.425977 2.778321 35 H 6.274910 2.662880 4.490537 6.025567 6.337817 36 H 3.733394 5.616207 3.004837 3.326091 4.055622 37 H 2.445906 6.601696 8.074287 5.293799 6.157399 38 H 4.432404 8.172552 9.342227 7.230555 8.160372 39 H 6.777058 9.925896 11.039215 9.501154 10.452920 40 H 7.123181 8.900367 8.808593 9.049959 9.979021 41 H 4.920205 6.863940 6.539465 6.602159 7.519560 42 H 5.271100 6.507945 2.255727 3.352236 3.524673 43 H 4.699087 6.964008 3.829168 2.596427 2.699479 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175141 6.619205 6.149923 0.000000 10 N 15.668692 14.236185 13.682706 7.618605 0.000000 11 C 1.354978 1.320950 2.090666 7.806649 15.402982 12 C 1.323061 2.200114 1.340256 7.189599 14.597769 13 C 3.609666 2.432575 1.452942 4.916520 12.379599 14 C 4.478738 2.870029 2.437646 3.778853 11.382423 15 C 4.913438 3.728950 3.282253 3.579545 10.929473 16 C 5.530343 4.205565 4.195333 3.980819 11.040967 17 C 6.108827 5.151350 5.125985 4.764364 11.229203 18 C 6.373839 5.821757 5.496592 5.025754 11.067678 19 C 5.639593 5.341316 4.740244 4.988532 11.295507 20 C 4.749653 4.256198 3.530705 4.471254 11.374484 21 C 5.772037 4.328664 3.757657 2.408992 9.955197 22 C 7.079467 5.392768 5.045891 1.301639 8.877444 23 C 9.190758 7.256630 7.183431 2.307229 7.767361 24 C 9.294692 7.566485 7.257182 1.377042 6.865472 25 C 10.620206 8.979687 8.586979 2.459618 5.389694 26 C 11.800617 10.040466 9.745577 3.737153 4.831700 27 C 13.033120 11.342327 10.983099 4.876846 3.509231 28 C 13.203841 11.689788 11.194411 5.074748 2.595180 29 C 12.168893 10.801831 10.209771 4.229912 3.509901 30 C 10.843288 9.428400 8.869416 2.846411 4.832565 31 C 14.561408 13.095686 12.565194 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556626 16.150047 33 H 2.150959 3.228113 2.128696 7.337048 14.521035 34 H 5.849654 4.197014 4.458619 4.079608 11.144236 35 H 7.404732 6.902265 6.580419 5.470656 10.794145 36 H 6.019955 4.874829 4.031711 2.575203 9.733810 37 H 10.052282 8.035300 8.076490 3.350152 7.730076 38 H 11.846858 9.955582 9.788756 4.091105 5.632997 39 H 13.944164 12.180122 11.881837 5.839026 3.491787 40 H 12.482370 11.275152 10.588575 4.862773 3.493093 41 H 10.065194 8.802953 8.150285 2.480563 5.648540 42 H 3.934050 3.307954 2.069108 4.966074 12.169186 43 H 4.155832 2.792438 2.085174 5.146327 12.506278 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536847 0.000000 14 C 4.054937 3.612939 1.517824 0.000000 15 C 4.648304 4.115864 2.694937 1.576180 0.000000 16 C 5.027075 5.030161 3.891591 2.589792 1.477062 17 C 5.737458 5.718869 4.986131 3.826821 2.449090 18 C 6.304436 5.854454 5.307237 4.375573 2.812552 19 C 5.799486 4.950648 4.520049 3.903512 2.440596 20 C 4.869303 3.899435 3.187470 2.689089 1.467800 21 C 5.471857 4.787239 2.599108 1.467585 1.586037 22 C 6.607362 6.172964 3.887437 2.619800 2.679885 23 C 8.505728 8.405341 6.089172 4.793031 4.887760 24 C 8.792853 8.376988 6.049965 4.835028 4.714253 25 C 10.190601 9.648018 7.335075 6.190036 5.939865 26 C 11.280837 10.866050 8.499031 7.333469 7.180823 27 C 12.570755 12.058847 9.709654 8.584824 8.346735 28 C 12.874734 12.167441 9.904947 8.852588 8.465675 29 C 11.940613 11.100731 8.933428 7.939699 7.450676 30 C 10.577313 9.797461 7.604960 6.570280 6.121362 31 C 14.269993 13.503927 11.266823 10.247653 9.819902 32 H 1.080236 3.137226 4.463161 4.871251 5.415300 33 H 3.151148 1.079553 2.875936 4.062145 4.425998 34 H 5.111401 5.455345 4.160070 2.758439 2.217991 35 H 7.357913 6.902305 6.352154 5.383926 3.811582 36 H 5.944014 4.883071 2.756834 2.175854 2.211829 37 H 9.280391 9.329730 7.031205 5.733946 5.865828 38 H 11.216995 10.979256 8.583646 7.387447 7.379617 39 H 13.424738 12.994862 10.614513 9.476348 9.296456 40 H 12.362283 11.380553 9.328209 8.420021 7.829818 41 H 9.898662 8.991797 6.910724 5.949467 5.391948 42 H 4.146413 2.666621 1.086123 2.177527 2.913917 43 H 3.904319 3.175807 1.092841 2.119792 3.566068 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781831 2.387771 1.353006 0.000000 20 C 2.439716 2.728369 2.347077 1.338354 0.000000 21 C 2.639229 3.739886 4.070979 3.655344 2.644567 22 C 3.098720 4.144600 4.660789 4.595741 3.858133 23 C 4.749020 5.605002 6.334514 6.635180 6.124399 24 C 4.811426 5.542710 5.966652 6.145853 5.721633 25 C 6.044000 6.588992 6.820236 7.023114 6.761770 26 C 7.161165 7.707028 8.047669 8.346287 8.090313 27 C 8.347469 8.780991 8.986935 9.287762 9.134596 28 C 8.575652 8.889934 8.868717 9.090939 9.046447 29 C 7.677690 7.950359 7.780355 7.900517 7.887854 30 C 6.370813 6.749095 6.679618 6.776675 6.657989 31 C 9.930916 10.168334 10.061548 10.287667 10.318210 32 H 5.552585 6.185616 6.878976 6.532085 5.709934 33 H 5.514284 6.117193 6.007222 4.923566 3.922157 34 H 1.082048 2.112145 3.396917 3.863788 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478097 4.393600 4.389319 3.711925 2.709430 37 H 5.579441 6.380689 7.197274 7.603386 7.135736 38 H 7.264146 7.900883 8.421310 8.772893 8.435984 39 H 9.232964 9.676726 9.953566 10.304691 10.143032 40 H 8.135428 8.303650 7.946759 7.991705 8.076200 41 H 5.778374 6.116349 5.892055 5.864698 5.767143 42 H 4.308443 5.250509 5.277287 4.279118 2.972929 43 H 4.677026 5.874026 6.294267 5.557453 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093737 4.721155 3.028610 2.508383 1.400587 27 C 7.279503 5.973871 4.409862 3.779600 2.421906 28 C 7.451407 6.309434 5.209335 4.270314 2.794515 29 C 6.492412 5.521794 4.950473 3.765377 2.422025 30 C 5.132768 4.136952 3.768393 2.486258 1.400036 31 C 8.829585 7.727410 6.620471 5.705550 4.229765 32 H 6.297056 7.320487 9.048922 9.455301 10.881078 33 H 5.004222 6.457178 8.793349 8.604227 9.780467 34 H 2.955123 3.066161 4.302769 4.668368 5.993472 35 H 4.916769 5.316859 6.744193 6.290582 6.954654 36 H 1.085129 2.129933 4.480062 3.913365 4.952049 37 H 4.931858 3.482862 1.080094 2.211295 2.943437 38 H 6.288320 4.840451 2.737641 2.738092 2.162679 39 H 8.220296 6.865257 5.071065 4.653253 3.404501 40 H 6.953419 6.157558 5.889798 4.632796 3.404734 41 H 4.484228 3.744110 4.035091 2.678957 2.147580 42 H 2.758805 4.154202 6.486345 6.218788 7.371931 43 H 3.081959 4.118639 6.094784 6.157257 7.448071 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914075 13.229643 13.601031 12.716262 11.343658 33 H 11.051732 12.176293 12.170657 11.035399 9.787354 34 H 6.966169 8.225480 8.627792 7.874617 6.549052 35 H 8.135691 8.954067 8.743329 7.664384 6.696547 36 H 6.254274 7.324225 7.326271 6.256806 4.969219 37 H 2.922787 4.252807 5.282608 5.303619 4.304194 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392273 2.144589 1.083313 42 H 8.612762 9.734903 9.782058 8.715169 7.447365 43 H 8.515112 9.743135 10.027304 9.145492 7.828088 31 32 33 34 35 31 C 0.000000 32 H 15.008793 0.000000 33 H 13.459391 4.166778 0.000000 34 H 10.014545 5.505068 6.080265 0.000000 35 H 9.845844 7.895444 7.002070 4.191046 0.000000 36 H 8.644319 6.866971 4.866052 3.964627 5.170759 37 H 6.622293 9.745365 9.771660 5.007320 7.547372 38 H 4.583019 11.782020 11.258129 6.909664 8.579292 39 H 2.675574 14.046868 13.148569 9.030550 9.908032 40 H 2.676266 13.178819 11.221679 8.456191 7.752851 41 H 4.596074 10.709202 8.915559 6.112081 5.939443 42 H 11.090681 5.195541 2.573253 4.784617 6.269207 43 H 11.391872 4.810907 3.530590 4.754606 7.325203 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591055 2.279939 0.000000 39 H 8.313206 4.706317 2.453945 0.000000 40 H 6.588354 6.321219 4.956457 4.302971 0.000000 41 H 4.192237 4.776105 4.296115 4.955309 2.475528 42 H 2.492071 7.491976 8.824308 10.689305 8.994927 43 H 3.226172 6.971186 8.516671 10.593755 9.603666 41 42 43 41 H 0.000000 42 H 6.655140 0.000000 43 H 7.230169 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257164 0.0643486 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7241745175 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6900308809 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3448 2680. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 727 584. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001312 -0.000000282 -0.000000133 2 9 -0.000000188 -0.000001720 0.000000023 3 9 -0.000001118 0.000001161 0.000000039 4 8 0.000001190 0.000000715 -0.000000044 5 1 0.000001298 0.000000813 -0.000000106 6 7 0.000000086 0.000002087 0.000000050 7 7 0.000000869 0.000001473 -0.000000050 8 7 0.000000245 0.000001798 -0.000000025 9 7 0.000000019 -0.000000160 -0.000000007 10 7 -0.000001172 -0.000001948 -0.000000042 11 6 0.000000761 0.000001635 0.000000036 12 6 0.000000075 0.000001989 0.000000035 13 6 0.000000232 0.000001731 0.000000012 14 6 0.000000291 0.000000704 -0.000000097 15 6 -0.000000068 0.000000285 0.000000120 16 6 -0.000000023 -0.000000524 -0.000000055 17 6 -0.000000483 -0.000001085 -0.000000013 18 6 -0.000001153 -0.000000785 0.000000147 19 6 -0.000001640 -0.000000294 0.000000144 20 6 -0.000001107 0.000000515 0.000000013 21 6 0.000000007 0.000000603 -0.000000045 22 6 0.000000457 0.000000072 0.000000063 23 6 0.000001316 -0.000000726 -0.000000074 24 6 0.000000399 -0.000000550 -0.000000077 25 6 0.000000159 -0.000000858 -0.000000015 26 6 0.000000661 -0.000001198 -0.000000097 27 6 0.000000277 -0.000001507 -0.000000062 28 6 -0.000000535 -0.000001465 -0.000000066 29 6 -0.000000997 -0.000001058 0.000000022 30 6 -0.000000679 -0.000000852 0.000000012 31 6 -0.000000878 -0.000001632 0.000000250 32 1 0.000001128 0.000001456 -0.000000080 33 1 -0.000000641 0.000002401 0.000000096 34 1 0.000000643 -0.000000691 -0.000000062 35 1 -0.000001636 -0.000001415 0.000000131 36 1 -0.000000390 0.000000928 0.000000084 37 1 0.000001630 -0.000001067 -0.000000146 38 1 0.000001227 -0.000001299 -0.000000118 39 1 0.000000620 -0.000001769 -0.000000061 40 1 -0.000001639 -0.000000988 0.000000111 41 1 -0.000001017 -0.000000516 0.000000057 42 1 -0.000000296 0.000001963 0.000000059 43 1 0.000000759 0.000002060 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002401 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 0.000000269 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 163 DE= -3.14D-11 DEPred=-4.33D-12 R= 7.25D+00 Trust test= 7.25D+00 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.46302794D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43299 0.56701 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 -0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 -0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 -0.00000 -0.00000 -0.00000 2.97854 R22 2.77333 0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 -0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 0.00000 -0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 0.00000 -0.00000 0.00000 2.04716 A1 1.55417 -0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 -0.00000 -0.00000 2.27728 A8 1.94944 -0.00000 -0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 -0.00000 0.00000 0.00000 0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 -0.00000 0.00000 -0.00000 -0.00000 2.00804 A24 2.11435 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 -0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 -0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A31 2.09809 -0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 -0.00000 0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 -0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 -0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00000 2.11886 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 -0.00000 -0.00000 -0.00000 -0.00000 2.12946 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 -0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 0.00000 0.00000 -0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 0.00000 0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07705 0.00000 0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 0.00000 -0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 -0.00000 0.00000 2.09559 A76 3.14155 0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 0.00000 -0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00000 0.00000 3.13246 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12292 -0.00000 -0.00000 -0.00000 -0.00000 3.12292 D5 -0.84933 -0.00000 -0.00000 -0.00001 -0.00002 -0.84934 D6 1.68033 0.00000 -0.00000 -0.00001 -0.00001 1.68032 D7 2.90252 -0.00000 -0.00000 -0.00001 -0.00001 2.90250 D8 -0.00796 -0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 0.00000 0.00000 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 -0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 -0.00000 -0.00001 -0.00001 0.01966 D20 -0.84168 0.00000 0.00000 0.00002 0.00002 -0.84166 D21 -2.99534 0.00000 0.00000 0.00002 0.00003 -2.99531 D22 1.21490 0.00000 0.00000 0.00002 0.00003 1.21493 D23 2.27159 0.00000 0.00000 0.00003 0.00003 2.27162 D24 0.11793 0.00000 0.00001 0.00003 0.00003 0.11797 D25 -1.95501 0.00000 0.00001 0.00003 0.00003 -1.95498 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13043 -0.00000 -0.00000 -0.00000 -0.00001 -3.13043 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17677 0.00000 0.00000 0.00000 0.00000 1.17678 D31 -1.31005 0.00000 0.00000 0.00000 0.00000 -1.31005 D32 -2.61581 0.00000 0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80094 0.00000 -0.00000 0.00000 0.00000 0.80094 D35 -0.50482 0.00000 -0.00000 0.00000 0.00000 -0.50482 D36 -0.89807 0.00000 0.00000 0.00000 0.00000 -0.89806 D37 2.89829 0.00000 -0.00000 0.00000 0.00000 2.89829 D38 1.59253 0.00000 0.00000 0.00000 0.00000 1.59253 D39 -0.03307 0.00000 0.00000 0.00000 0.00000 -0.03307 D40 -2.58385 0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44361 -0.00000 0.00000 0.00000 0.00000 2.44362 D42 -0.10716 -0.00000 0.00000 0.00000 0.00000 -0.10716 D43 0.08074 0.00000 -0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 0.00000 -0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 0.00000 -0.00000 -2.39860 D46 0.19780 0.00000 -0.00000 0.00000 0.00000 0.19780 D47 -2.87879 -0.00000 -0.00000 -0.00001 -0.00001 -2.87880 D48 0.27920 -0.00000 -0.00000 -0.00001 -0.00001 0.27920 D49 -0.25760 -0.00000 -0.00000 -0.00001 -0.00001 -0.25760 D50 2.90040 0.00000 -0.00000 -0.00000 -0.00001 2.90039 D51 2.30481 -0.00000 -0.00000 -0.00001 -0.00001 2.30480 D52 -0.82038 -0.00000 -0.00000 -0.00001 -0.00001 -0.82038 D53 0.02712 -0.00000 0.00000 0.00001 0.00001 0.02713 D54 3.06911 0.00000 0.00000 0.00001 0.00001 3.06912 D55 -2.54457 0.00000 0.00000 0.00001 0.00001 -2.54456 D56 0.49742 0.00000 0.00000 0.00001 0.00001 0.49742 D57 1.18259 0.00000 0.00000 0.00001 0.00002 1.18261 D58 -2.05860 0.00000 0.00000 0.00001 0.00001 -2.05859 D59 -0.23422 0.00000 0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 0.00000 0.00000 0.00000 0.00000 -2.57215 D61 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 0.00000 0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D64 -0.20668 0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 -0.00000 -0.00000 -0.00000 2.91833 D67 -2.84725 -0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46482 -0.00000 0.00000 0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 -0.00000 -0.00000 2.70798 D73 2.79025 0.00000 -0.00000 -0.00001 -0.00001 2.79024 D74 -0.24871 0.00000 -0.00000 -0.00000 -0.00000 -0.24872 D75 -0.05481 0.00000 0.00000 0.00000 0.00000 -0.05481 D76 3.07012 0.00000 0.00000 0.00000 0.00001 3.07012 D77 1.28100 0.00000 0.00000 -0.00000 0.00000 1.28100 D78 -1.87726 0.00000 0.00000 0.00000 0.00001 -1.87725 D79 -2.67224 0.00000 0.00000 -0.00000 0.00000 -2.67224 D80 0.45268 0.00000 0.00000 0.00000 0.00001 0.45269 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D83 -3.12192 0.00000 0.00000 -0.00000 0.00000 -3.12192 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95258 0.00000 0.00000 -0.00002 -0.00001 -2.95260 D86 0.18958 0.00000 0.00000 -0.00001 -0.00001 0.18957 D87 0.19955 0.00000 0.00000 -0.00001 -0.00001 0.19954 D88 -2.94148 0.00000 0.00000 -0.00001 -0.00001 -2.94148 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12472 0.00000 0.00000 0.00000 0.00000 3.12472 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00166 D109 0.00090 0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.503230D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721781 5.243778 7.310615 2 9 0 -1.084181 8.017392 3.886559 3 9 0 3.937953 9.708418 4.055844 4 8 0 3.114114 5.633792 4.849470 5 1 0 3.284156 5.418553 3.910728 6 7 0 5.213058 7.482211 0.928349 7 7 0 4.354774 6.046546 2.436341 8 7 0 4.959653 7.083881 3.063296 9 7 0 2.065427 7.505621 8.473209 10 7 0 -0.534325 9.408717 15.377024 11 6 0 4.530806 6.334522 1.159238 12 6 0 5.460315 7.926992 2.149629 13 6 0 4.959978 7.156867 4.514404 14 6 0 3.561064 6.918549 5.052952 15 6 0 2.448730 8.030800 4.953211 16 6 0 1.090561 7.559607 4.613991 17 6 0 0.150173 8.435659 4.211072 18 6 0 0.392155 9.854475 4.357262 19 6 0 1.681657 10.263462 4.334086 20 6 0 2.691129 9.395230 4.469463 21 6 0 3.116186 7.540188 6.305733 22 6 0 2.334971 6.873602 7.367694 23 6 0 1.062578 5.467389 8.877199 24 6 0 1.343710 6.721209 9.345027 25 6 0 0.941890 7.282067 10.649768 26 6 0 0.408132 6.470615 11.658872 27 6 0 0.024693 7.012448 12.875006 28 6 0 0.177415 8.385442 13.100778 29 6 0 0.716186 9.205939 12.103721 30 6 0 1.094022 8.652873 10.890280 31 6 0 -0.216133 8.951370 14.359663 32 1 0 4.154109 5.693291 0.375765 33 1 0 5.983941 8.833305 2.413915 34 1 0 0.855419 6.507539 4.707194 35 1 0 -0.445417 10.490988 4.637722 36 1 0 3.761004 8.313057 6.711180 37 1 0 0.503636 4.675721 9.354114 38 1 0 0.298223 5.402931 11.505178 39 1 0 -0.386297 6.376972 13.650992 40 1 0 0.835108 10.268795 12.280798 41 1 0 1.511642 9.282059 10.113566 42 1 0 5.357468 8.124382 4.806944 43 1 0 5.603535 6.368744 4.913147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224032 0.000000 3 F 5.952979 5.301892 0.000000 4 O 2.854458 4.922847 4.232154 0.000000 5 H 3.745770 5.083003 4.341825 0.977998 0.000000 6 N 7.611367 6.978011 4.045135 4.816369 4.107789 7 N 5.597824 5.964025 4.025647 2.744594 1.927282 8 N 5.648851 6.170667 2.986171 2.949439 2.509731 9 N 2.566253 5.587423 5.279372 4.211290 5.163079 10 N 9.354341 11.587446 12.176215 11.763951 12.727064 11 C 6.849801 6.465169 4.486087 4.014455 3.156554 12 C 6.914626 6.771671 3.020716 4.248832 3.758910 13 C 4.686643 6.137307 2.786614 2.416452 2.488883 14 C 3.359295 4.913881 2.986576 1.375417 1.905608 15 C 3.722002 3.690445 2.416082 2.489808 2.934032 16 C 3.610165 2.338424 3.610616 2.803387 3.144925 17 C 4.718604 1.343088 3.998911 4.128311 4.360618 18 C 5.634601 2.403332 3.561582 5.046334 5.314176 19 C 5.835972 3.590957 2.340164 4.873541 5.120585 20 C 5.123117 4.060934 1.350458 3.804173 4.059289 21 C 2.868389 4.870647 3.230870 2.398968 3.203997 22 C 1.742294 5.011701 4.644791 2.913013 3.868945 23 C 1.714274 6.001464 7.035592 4.523172 5.440921 24 C 2.542552 6.113069 6.605223 4.952457 5.915560 25 C 3.989084 7.098356 7.638285 6.409275 7.373842 26 C 4.705119 8.064017 8.986047 7.374996 8.331392 27 C 6.080358 9.112172 10.017957 8.709445 9.670723 28 C 6.766174 9.307466 9.884470 9.180406 10.144520 29 C 6.299509 8.495629 8.683351 8.434124 9.384237 30 C 4.982972 7.362099 7.477408 7.048901 7.998228 31 C 8.197002 10.550437 11.135449 10.608517 11.572081 32 H 7.362773 6.720625 5.450776 4.593384 3.650790 33 H 7.418112 7.265862 2.765470 4.940114 4.603241 34 H 3.020840 2.591360 4.491313 2.425979 2.778311 35 H 6.274896 2.662883 4.490537 6.025566 6.337810 36 H 3.733394 5.616201 3.004854 3.326092 4.055622 37 H 2.445906 6.601673 8.074295 5.293799 6.157398 38 H 4.432404 8.172502 9.342238 7.230558 8.160374 39 H 6.777058 9.925834 11.039227 9.501157 10.452920 40 H 7.123181 8.900322 8.808605 9.049958 9.979016 41 H 4.920205 6.863912 6.539477 6.602157 7.519554 42 H 5.271098 6.507949 2.255735 3.352236 3.524676 43 H 4.699086 6.964012 3.829171 2.596426 2.699486 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175147 6.619197 6.149924 0.000000 10 N 15.668696 14.236177 13.682710 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806646 15.402976 12 C 1.323061 2.200114 1.340256 7.189609 14.597781 13 C 3.609666 2.432576 1.452942 4.916522 12.379608 14 C 4.478744 2.870020 2.437646 3.778854 11.382425 15 C 4.913448 3.728927 3.282251 3.579541 10.929462 16 C 5.530363 4.205543 4.195335 3.980809 11.040940 17 C 6.108857 5.151330 5.125992 4.764345 11.229153 18 C 6.373867 5.821736 5.496597 5.025731 11.067620 19 C 5.639610 5.341289 4.740243 4.988517 11.295470 20 C 4.749658 4.256169 3.530700 4.471253 11.374472 21 C 5.772043 4.328655 3.757656 2.408992 9.955198 22 C 7.079474 5.392761 5.045892 1.301639 8.877445 23 C 9.190767 7.256626 7.183433 2.307229 7.767361 24 C 9.294699 7.566479 7.257184 1.377042 6.865472 25 C 10.620212 8.979680 8.586981 2.459618 5.389695 26 C 11.800626 10.040463 9.745583 3.737154 4.831700 27 C 13.033128 11.342323 10.983105 4.876847 3.509231 28 C 13.203846 11.689781 11.194414 5.074749 2.595180 29 C 12.168896 10.801820 10.209771 4.229912 3.509902 30 C 10.843292 9.428389 8.869415 2.846410 4.832565 31 C 14.561413 13.095678 12.565198 6.476577 1.159929 32 H 2.151036 2.100246 3.131368 8.556619 16.150034 33 H 2.150959 3.228113 2.128696 7.337066 14.521057 34 H 5.849672 4.196995 4.458622 4.079602 11.144214 35 H 7.404763 6.902244 6.580424 5.470623 10.794065 36 H 6.019958 4.874821 4.031710 2.575205 9.733816 37 H 10.052291 8.035298 8.076492 3.350153 7.730075 38 H 11.846869 9.955583 9.788763 4.091106 5.632997 39 H 13.944173 12.180120 11.881844 5.839028 3.491787 40 H 12.482371 11.275139 10.588573 4.862772 3.493093 41 H 10.065195 8.802939 8.150281 2.480561 5.648540 42 H 3.934048 3.307953 2.069108 4.966075 12.169196 43 H 4.155827 2.792451 2.085175 5.146332 12.506297 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536846 0.000000 14 C 4.054935 3.612949 1.517824 0.000000 15 C 4.648293 4.115883 2.694935 1.576178 0.000000 16 C 5.027070 5.030189 3.891593 2.589792 1.477063 17 C 5.737457 5.718907 4.986135 3.826821 2.449091 18 C 6.304432 5.854493 5.307238 4.375571 2.812551 19 C 5.799473 4.950678 4.520048 3.903509 2.440594 20 C 4.869285 3.899455 3.187469 2.689087 1.467801 21 C 5.471854 4.787249 2.599108 1.467586 1.586037 22 C 6.607362 6.172975 3.887437 2.619801 2.679884 23 C 8.505730 8.405351 6.089174 4.793032 4.887757 24 C 8.792852 8.376998 6.049967 4.835029 4.714249 25 C 10.190599 9.648028 7.335079 6.190037 5.939859 26 C 11.280837 10.866062 8.499040 7.333472 7.180816 27 C 12.570754 12.058860 9.709663 8.584827 8.346726 28 C 12.874730 12.167452 9.904955 8.852590 8.465666 29 C 11.940606 11.100740 8.933431 7.939699 7.450668 30 C 10.577306 9.797469 7.604962 6.570279 6.121356 31 C 14.269987 13.503938 11.266831 10.247655 9.819892 32 H 1.080236 3.137227 4.463162 4.871247 5.415282 33 H 3.151148 1.079554 2.875935 4.062160 4.426032 34 H 5.111398 5.455369 4.160071 2.758440 2.217992 35 H 7.357911 6.902344 6.352153 5.383922 3.811580 36 H 5.944010 4.883078 2.756834 2.175855 2.211829 37 H 9.280394 9.329739 7.031206 5.733946 5.865824 38 H 11.217000 10.979270 8.583657 7.387451 7.379610 39 H 13.424739 12.994876 10.614525 9.476353 9.296447 40 H 12.362272 11.380561 9.328211 8.420020 7.829810 41 H 9.898652 8.991803 6.910722 5.949464 5.391943 42 H 4.146411 2.666620 1.086123 2.177527 2.913917 43 H 3.904325 3.175796 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781829 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338353 0.000000 21 C 2.639228 3.739881 4.070971 3.655337 2.644568 22 C 3.098716 4.144590 4.660776 4.595731 3.858134 23 C 4.749011 5.604984 6.334494 6.635167 6.124397 24 C 4.811414 5.542686 5.966625 6.145836 5.721630 25 C 6.043983 6.588960 6.820199 7.023091 6.761764 26 C 7.161144 7.706989 8.047626 8.346260 8.090306 27 C 8.347445 8.780947 8.986885 9.287730 9.134587 28 C 8.575629 8.889890 8.868666 9.090907 9.046437 29 C 7.677670 7.950322 7.780310 7.900488 7.887847 30 C 6.370797 6.749063 6.679580 6.776650 6.657983 31 C 9.930890 10.168286 10.061493 10.287632 10.318199 32 H 5.552569 6.185602 6.878959 6.532059 5.709906 33 H 5.514327 6.117250 6.007284 4.923623 3.922200 34 H 1.082048 2.112145 3.396917 3.863786 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326698 36 H 3.478096 4.393595 4.389310 3.711919 2.709432 37 H 5.579432 6.380671 7.197253 7.603372 7.135734 38 H 7.264125 7.900844 8.421268 8.772867 8.435978 39 H 9.232938 9.676678 9.953514 10.304658 10.143023 40 H 8.135409 8.303614 7.946715 7.991676 8.076192 41 H 5.778363 6.116325 5.892024 5.864678 5.767139 42 H 4.308445 5.250513 5.277288 4.279118 2.972930 43 H 4.677027 5.874028 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093739 4.721156 3.028609 2.508383 1.400587 27 C 7.279505 5.973872 4.409861 3.779600 2.421906 28 C 7.451408 6.309434 5.209335 4.270314 2.794515 29 C 6.492411 5.521794 4.950473 3.765377 2.422025 30 C 5.132766 4.136951 3.768393 2.486258 1.400036 31 C 8.829586 7.727411 6.620471 5.705551 4.229766 32 H 6.297050 7.320484 9.048921 9.455296 10.881071 33 H 5.004240 6.457194 8.793364 8.604244 9.780485 34 H 2.955124 3.066160 4.302762 4.668359 5.993459 35 H 4.916757 5.316840 6.744165 6.290544 6.954602 36 H 1.085129 2.129933 4.480063 3.913367 4.952052 37 H 4.931858 3.482863 1.080094 2.211295 2.943437 38 H 6.288323 4.840453 2.737639 2.738092 2.162680 39 H 8.220298 6.865258 5.071064 4.653253 3.404501 40 H 6.953418 6.157557 5.889799 4.632796 3.404734 41 H 4.484225 3.744109 4.035092 2.678957 2.147580 42 H 2.758803 4.154201 6.486345 6.218790 7.371934 43 H 3.081960 4.118640 6.094787 6.157263 7.448080 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425787 1.399147 0.000000 30 C 2.413178 2.788117 2.407902 1.386031 0.000000 31 C 3.719963 2.453900 1.435251 2.454241 3.720514 32 H 11.914072 13.229637 13.601020 12.716248 11.343646 33 H 11.051751 12.176313 12.170677 11.035418 9.787371 34 H 6.966151 8.225460 8.627773 7.874602 6.549041 35 H 8.135632 8.953999 8.743259 7.664321 6.696493 36 H 6.254280 7.324231 7.326276 6.256809 4.969220 37 H 2.922785 4.252806 5.282607 5.303620 4.304195 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872373 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871395 3.392274 2.144589 1.083313 42 H 8.612770 9.734912 9.782065 8.715172 7.447366 43 H 8.515128 9.743153 10.027320 9.145502 7.828095 31 32 33 34 35 31 C 0.000000 32 H 15.008781 0.000000 33 H 13.459412 4.166778 0.000000 34 H 10.014524 5.505055 6.080301 0.000000 35 H 9.845768 7.895430 7.002133 4.191046 0.000000 36 H 8.644325 6.866964 4.866065 3.964628 5.170743 37 H 6.622293 9.745366 9.771674 5.007312 7.547344 38 H 4.583019 11.782020 11.258149 6.909646 8.579235 39 H 2.675574 14.046864 13.148590 9.030528 9.907960 40 H 2.676266 13.178802 11.221697 8.456177 7.752788 41 H 4.596074 10.709187 8.915575 6.112074 5.939399 42 H 11.090689 5.195539 2.573252 4.784619 6.269205 43 H 11.391890 4.810916 3.530572 4.754606 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552095 0.000000 38 H 6.591062 2.279935 0.000000 39 H 8.313214 4.706314 2.453945 0.000000 40 H 6.588355 6.321221 4.956457 4.302970 0.000000 41 H 4.192235 4.776107 4.296115 4.955309 2.475528 42 H 2.492069 7.491976 8.824318 10.689316 8.994929 43 H 3.226173 6.971189 8.516689 10.593776 9.603675 41 42 43 41 H 0.000000 42 H 6.655137 0.000000 43 H 7.230170 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257174 0.0643486 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7250249656 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6908813077 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000034 -0.000024 0.000016 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2673. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3327 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1781. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2248 2157. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001334 -0.000000395 -0.000000087 2 9 -0.000000182 -0.000001712 0.000000003 3 9 -0.000001133 0.000001186 0.000000100 4 8 0.000001216 0.000000727 -0.000000175 5 1 0.000001256 0.000000754 -0.000000029 6 7 0.000000327 0.000001988 -0.000000037 7 7 0.000000980 0.000001503 -0.000000117 8 7 0.000000615 0.000001769 0.000000158 9 7 -0.000000031 -0.000000060 -0.000000025 10 7 -0.000001138 -0.000001890 0.000000140 11 6 0.000000650 0.000001606 0.000000009 12 6 -0.000000511 0.000002189 -0.000000083 13 6 0.000000286 0.000001820 -0.000000069 14 6 0.000000185 0.000000540 0.000000092 15 6 -0.000000208 0.000000517 -0.000000139 16 6 0.000000046 -0.000000442 0.000000057 17 6 -0.000000512 -0.000001175 0.000000003 18 6 -0.000001352 -0.000000879 0.000000056 19 6 -0.000001459 0.000000054 0.000000039 20 6 -0.000001094 0.000000119 0.000000297 21 6 0.000000307 0.000000634 -0.000000037 22 6 0.000000262 0.000000089 0.000000013 23 6 0.000001226 -0.000000725 -0.000000215 24 6 0.000000515 -0.000000566 -0.000000009 25 6 0.000000108 -0.000000857 -0.000000043 26 6 0.000000592 -0.000001259 -0.000000107 27 6 0.000000251 -0.000001468 0.000000048 28 6 -0.000000509 -0.000001416 0.000000010 29 6 -0.000001010 -0.000001004 0.000000080 30 6 -0.000000661 -0.000000823 0.000000049 31 6 -0.000000856 -0.000001800 -0.000000099 32 1 0.000001200 0.000001429 -0.000000045 33 1 -0.000000660 0.000002372 0.000000150 34 1 0.000000670 -0.000000631 -0.000000075 35 1 -0.000001641 -0.000001426 0.000000103 36 1 -0.000000420 0.000000884 0.000000078 37 1 0.000001672 -0.000001045 -0.000000158 38 1 0.000001229 -0.000001254 -0.000000090 39 1 0.000000659 -0.000001766 -0.000000093 40 1 -0.000001604 -0.000001036 0.000000099 41 1 -0.000001021 -0.000000520 0.000000061 42 1 -0.000000296 0.000001900 0.000000064 43 1 0.000000711 0.000002067 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002372 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 0.000000151 RMS 0.000000048 Search for a local minimum. Step number 164 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -1.73D-11 DEPred=-2.50D-11 R= 6.90D-01 Trust test= 6.90D-01 RLast= 9.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-4.28288348D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38950858D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97854 0.00000 0.00000 0.00001 0.00001 2.97855 R22 2.77334 -0.00000 0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27728 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 -0.00000 0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92440 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 -0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 0.00000 0.00000 0.00000 0.00000 2.09810 A32 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 0.00000 0.00000 -0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 0.00000 0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 -0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 -0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 0.00000 0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 -0.00000 0.00000 0.00000 0.00000 2.07705 A61 2.10750 0.00000 0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D2 3.13246 -0.00000 0.00000 -0.00001 -0.00001 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12292 0.00000 0.00000 -0.00000 -0.00000 3.12291 D5 -0.84934 0.00000 0.00000 0.00002 0.00002 -0.84933 D6 1.68032 -0.00000 0.00000 0.00001 0.00001 1.68033 D7 2.90250 0.00000 0.00000 0.00001 0.00001 2.90252 D8 -0.00796 -0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11802 0.00000 0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01966 0.00000 0.00000 0.00001 0.00001 0.01967 D20 -0.84166 -0.00000 0.00000 -0.00002 -0.00002 -0.84168 D21 -2.99531 -0.00000 0.00000 -0.00002 -0.00002 -2.99533 D22 1.21493 -0.00000 0.00000 -0.00002 -0.00002 1.21491 D23 2.27162 -0.00000 0.00000 -0.00002 -0.00002 2.27160 D24 0.11797 -0.00000 0.00000 -0.00002 -0.00002 0.11794 D25 -1.95498 -0.00000 0.00000 -0.00002 -0.00002 -1.95500 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 0.00001 0.00001 -3.13042 D28 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D30 1.17678 -0.00000 0.00000 -0.00001 -0.00001 1.17677 D31 -1.31005 -0.00000 0.00000 -0.00001 -0.00001 -1.31006 D32 -2.61581 0.00000 0.00000 -0.00001 -0.00001 -2.61582 D33 -2.99542 -0.00000 0.00000 -0.00001 -0.00001 -2.99543 D34 0.80094 -0.00000 0.00000 -0.00001 -0.00001 0.80093 D35 -0.50482 0.00000 0.00000 -0.00001 -0.00001 -0.50483 D36 -0.89806 -0.00000 0.00000 -0.00001 -0.00001 -0.89807 D37 2.89829 -0.00000 0.00000 -0.00001 -0.00001 2.89828 D38 1.59253 -0.00000 0.00000 -0.00001 -0.00001 1.59253 D39 -0.03307 -0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 -0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 0.00000 0.00000 0.00001 0.00001 2.44362 D42 -0.10716 -0.00000 0.00000 0.00000 0.00000 -0.10715 D43 0.08074 0.00000 0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 -0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 -0.00001 -0.00001 -2.39860 D46 0.19780 -0.00000 0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 -0.00000 0.00000 0.00001 0.00001 -2.87879 D48 0.27920 -0.00000 0.00000 0.00000 0.00000 0.27920 D49 -0.25760 0.00000 0.00000 0.00001 0.00001 -0.25760 D50 2.90039 0.00000 0.00000 0.00001 0.00001 2.90040 D51 2.30480 0.00000 0.00000 0.00001 0.00001 2.30481 D52 -0.82038 0.00000 0.00000 0.00001 0.00001 -0.82038 D53 0.02713 0.00000 0.00000 -0.00001 -0.00001 0.02712 D54 3.06912 -0.00000 0.00000 -0.00001 -0.00001 3.06911 D55 -2.54456 -0.00000 0.00000 -0.00001 -0.00001 -2.54457 D56 0.49742 -0.00000 0.00000 -0.00001 -0.00001 0.49742 D57 1.18261 -0.00000 0.00000 -0.00001 -0.00001 1.18260 D58 -2.05859 -0.00000 0.00000 -0.00001 -0.00001 -2.05860 D59 -0.23421 0.00000 0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57215 0.00000 0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 0.00000 0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 0.00000 0.00000 0.00000 -0.05683 D63 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 0.00000 -0.00000 -0.00000 -2.84725 D68 0.46482 0.00000 0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 -0.00000 0.00000 0.00000 0.00000 2.70798 D73 2.79024 0.00000 0.00000 0.00000 0.00000 2.79024 D74 -0.24872 0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05481 0.00000 0.00000 0.00003 0.00003 -0.05477 D76 3.07012 -0.00000 0.00000 0.00003 0.00003 3.07015 D77 1.28100 0.00000 0.00000 0.00003 0.00003 1.28104 D78 -1.87725 0.00000 0.00000 0.00003 0.00003 -1.87722 D79 -2.67224 0.00000 0.00000 0.00003 0.00003 -2.67221 D80 0.45269 -0.00000 0.00000 0.00002 0.00002 0.45271 D81 0.00751 0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 0.00000 0.00000 -0.00000 -0.00000 3.13898 D83 -3.12192 -0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95260 0.00000 0.00000 0.00004 0.00004 -2.95255 D86 0.18957 0.00000 0.00000 0.00004 0.00004 0.18961 D87 0.19954 0.00000 0.00000 0.00004 0.00004 0.19958 D88 -2.94148 0.00000 0.00000 0.00004 0.00004 -2.94144 D89 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12472 -0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.932620D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721804 5.243763 7.310622 2 9 0 -1.084175 8.017443 3.886594 3 9 0 3.937981 9.708417 4.055866 4 8 0 3.114098 5.633792 4.849458 5 1 0 3.284144 5.418552 3.910716 6 7 0 5.213034 7.482200 0.928338 7 7 0 4.354775 6.046526 2.436334 8 7 0 4.959647 7.083866 3.063286 9 7 0 2.065428 7.505617 8.473205 10 7 0 -0.534357 9.408721 15.377006 11 6 0 4.530795 6.334504 1.159230 12 6 0 5.460292 7.926984 2.149616 13 6 0 4.959977 7.156850 4.514394 14 6 0 3.561063 6.918541 5.052948 15 6 0 2.448742 8.030809 4.953224 16 6 0 1.090566 7.559634 4.614012 17 6 0 0.150185 8.435697 4.211099 18 6 0 0.392185 9.854509 4.357289 19 6 0 1.681691 10.263485 4.334111 20 6 0 2.691153 9.395239 4.469484 21 6 0 3.116202 7.540176 6.305736 22 6 0 2.334981 6.873594 7.367695 23 6 0 1.062596 5.467378 8.877203 24 6 0 1.343715 6.721203 9.345025 25 6 0 0.941885 7.282063 10.649761 26 6 0 0.408180 6.470603 11.658887 27 6 0 0.024733 7.012438 12.875017 28 6 0 0.177395 8.385442 13.100765 29 6 0 0.716113 9.205949 12.103687 30 6 0 1.093957 8.652880 10.890250 31 6 0 -0.216160 8.951372 14.359647 32 1 0 4.154101 5.693269 0.375759 33 1 0 5.983911 8.833302 2.413901 34 1 0 0.855413 6.507568 4.707215 35 1 0 -0.445380 10.491031 4.637750 36 1 0 3.761034 8.313033 6.711186 37 1 0 0.503657 4.675710 9.354121 38 1 0 0.298323 5.402911 11.505212 39 1 0 -0.386214 6.376955 13.651021 40 1 0 0.834989 10.268813 12.280745 41 1 0 1.511538 9.282073 10.113520 42 1 0 5.357476 8.124361 4.806935 43 1 0 5.603530 6.368721 4.913134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224059 0.000000 3 F 5.952982 5.301895 0.000000 4 O 2.854458 4.922844 4.232155 0.000000 5 H 3.745773 5.083014 4.341832 0.977998 0.000000 6 N 7.611362 6.978008 4.045150 4.816360 4.107778 7 N 5.597825 5.964054 4.025674 2.744593 1.927279 8 N 5.648846 6.170672 2.986182 2.949436 2.509725 9 N 2.566254 5.587393 5.279362 4.211292 5.163082 10 N 9.354340 11.587386 12.176199 11.763952 12.727065 11 C 6.849800 6.465190 4.486114 4.014450 3.156546 12 C 6.914618 6.771656 3.020716 4.248823 3.758899 13 C 4.686636 6.137306 2.786614 2.416453 2.488880 14 C 3.359292 4.913879 2.986577 1.375415 1.905609 15 C 3.722014 3.690444 2.416081 2.489811 2.934042 16 C 3.610183 2.338424 3.610618 2.803387 3.144939 17 C 4.718630 1.343088 3.998913 4.128310 4.360629 18 C 5.634629 2.403332 3.561582 5.046335 5.314186 19 C 5.835994 3.590959 2.340163 4.873543 5.120595 20 C 5.123129 4.060934 1.350459 3.804174 4.059297 21 C 2.868389 4.870647 3.230866 2.398969 3.203999 22 C 1.742294 5.011695 4.644787 2.913014 3.868948 23 C 1.714274 6.001469 7.035590 4.523172 5.440924 24 C 2.542553 6.113049 6.605215 4.952458 5.915562 25 C 3.989084 7.098320 7.638274 6.409277 7.373844 26 C 4.705120 8.064018 8.986037 7.374996 8.331394 27 C 6.080358 9.112161 10.017945 8.709446 9.670725 28 C 6.766174 9.307413 9.884455 9.180407 10.144522 29 C 6.299508 8.495540 8.683336 8.434126 9.384238 30 C 4.982971 7.362013 7.477394 7.048903 7.998230 31 C 8.197001 10.550380 11.135434 10.608518 11.572083 32 H 7.362775 6.720661 5.450809 4.593379 3.650784 33 H 7.418101 7.265830 2.765449 4.940104 4.603229 34 H 3.020854 2.591360 4.491315 2.425979 2.778327 35 H 6.274930 2.662880 4.490537 6.025568 6.337820 36 H 3.733389 5.616203 3.004851 3.326092 4.055622 37 H 2.445906 6.601685 8.074294 5.293800 6.157401 38 H 4.432405 8.172540 9.342228 7.230557 8.160376 39 H 6.777059 9.925845 11.039216 9.501157 10.452923 40 H 7.123180 8.900204 8.808589 9.049961 9.979017 41 H 4.920203 6.863791 6.539461 6.602159 7.519554 42 H 5.271091 6.507943 2.255727 3.352236 3.524672 43 H 4.699071 6.964012 3.829168 2.596430 2.699484 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175145 6.619204 6.149927 0.000000 10 N 15.668694 14.236184 13.682716 7.618605 0.000000 11 C 1.354979 1.320950 2.090667 7.806649 15.402977 12 C 1.323061 2.200113 1.340256 7.189605 14.597780 13 C 3.609666 2.432575 1.452942 4.916527 12.379619 14 C 4.478742 2.870028 2.437647 3.778854 11.382426 15 C 4.913449 3.728951 3.282257 3.579528 10.929444 16 C 5.530364 4.205572 4.195342 3.980784 11.040903 17 C 6.108855 5.151359 5.125997 4.764320 11.229107 18 C 6.373864 5.821763 5.496601 5.025713 11.067581 19 C 5.639611 5.341318 4.740250 4.988505 11.295442 20 C 4.749664 4.256197 3.530708 4.471240 11.374451 21 C 5.772042 4.328663 3.757657 2.408992 9.955199 22 C 7.079472 5.392767 5.045892 1.301639 8.877444 23 C 9.190761 7.256627 7.183430 2.307229 7.767360 24 C 9.294696 7.566484 7.257185 1.377042 6.865472 25 C 10.620209 8.979685 8.586984 2.459618 5.389694 26 C 11.800620 10.040465 9.745578 3.737151 4.831700 27 C 13.033123 11.342326 10.983103 4.876845 3.509231 28 C 13.203844 11.689787 11.194419 5.074749 2.595180 29 C 12.168896 10.801829 10.209782 4.229915 3.509901 30 C 10.843291 9.428398 8.869426 2.846414 4.832565 31 C 14.561410 13.095685 12.565203 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556623 16.150035 33 H 2.150959 3.228113 2.128696 7.337058 14.521054 34 H 5.849674 4.197022 4.458628 4.079573 11.144172 35 H 7.404758 6.902271 6.580428 5.470609 10.794023 36 H 6.019960 4.874827 4.031711 2.575211 9.733825 37 H 10.052286 8.035298 8.076489 3.350152 7.730072 38 H 11.846860 9.955580 9.788752 4.091100 5.632997 39 H 13.944167 12.180121 11.881838 5.839024 3.491787 40 H 12.482373 11.275151 10.588590 4.862777 3.493092 41 H 10.065196 8.802951 8.150298 2.480569 5.648540 42 H 3.934050 3.307954 2.069108 4.966081 12.169210 43 H 4.155830 2.792442 2.085174 5.146339 12.506313 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536847 0.000000 14 C 4.054938 3.612944 1.517825 0.000000 15 C 4.648309 4.115875 2.694935 1.576180 0.000000 16 C 5.027090 5.030178 3.891593 2.589792 1.477062 17 C 5.737478 5.718893 4.986134 3.826821 2.449091 18 C 6.304452 5.854476 5.307238 4.375573 2.812552 19 C 5.799495 4.950665 4.520049 3.903513 2.440596 20 C 4.869308 3.899447 3.187469 2.689090 1.467799 21 C 5.471858 4.787244 2.599105 1.467585 1.586037 22 C 6.607364 6.172969 3.887437 2.619800 2.679881 23 C 8.505728 8.405344 6.089170 4.793030 4.887759 24 C 8.792852 8.376993 6.049970 4.835028 4.714242 25 C 10.190600 9.648025 7.335085 6.190037 5.939847 26 C 11.280836 10.866053 8.499034 7.333468 7.180812 27 C 12.570754 12.058852 9.709661 8.584824 8.346719 28 C 12.874731 12.167450 9.904963 8.852591 8.465649 29 C 11.940608 11.100743 8.933451 7.939703 7.450643 30 C 10.577309 9.797473 7.604982 6.570284 6.121331 31 C 14.269989 13.503938 11.266841 10.247656 9.819875 32 H 1.080236 3.137226 4.463161 4.871252 5.415305 33 H 3.151148 1.079554 2.875935 4.062151 4.426011 34 H 5.111417 5.455362 4.160071 2.758437 2.217991 35 H 7.357930 6.902327 6.352154 5.383926 3.811582 36 H 5.944015 4.883076 2.756831 2.175855 2.211830 37 H 9.280392 9.329732 7.031202 5.733944 5.865829 38 H 11.216997 10.979255 8.583639 7.387443 7.379614 39 H 13.424739 12.994865 10.614516 9.476347 9.296445 40 H 12.362276 11.380570 9.328239 8.420027 7.829779 41 H 9.898655 8.991812 6.910753 5.949472 5.391908 42 H 4.146412 2.666621 1.086123 2.177527 2.913912 43 H 3.904321 3.175803 1.092841 2.119793 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781831 2.387771 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639225 3.739882 4.070977 3.655344 2.644569 22 C 3.098708 4.144587 4.660779 4.595736 3.858132 23 C 4.749012 5.604992 6.334507 6.635179 6.124400 24 C 4.811396 5.542671 5.966618 6.145832 5.721622 25 C 6.043958 6.588933 6.820180 7.023078 6.761751 26 C 7.161138 7.706990 8.047634 8.346265 8.090302 27 C 8.347433 8.780939 8.986884 9.287729 9.134579 28 C 8.575594 8.889850 8.868633 9.090884 9.046418 29 C 7.677617 7.950252 7.780246 7.900445 7.887818 30 C 6.370742 6.748995 6.679518 6.776609 6.657955 31 C 9.930855 10.168243 10.061456 10.287607 10.318179 32 H 5.552599 6.185636 6.878992 6.532093 5.709937 33 H 5.514303 6.117218 6.007247 4.923589 3.922174 34 H 1.082048 2.112145 3.396917 3.863788 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478095 4.393598 4.389319 3.711929 2.709436 37 H 5.579437 6.380683 7.197272 7.603387 7.135739 38 H 7.264140 7.900874 8.421302 8.772888 8.435981 39 H 9.232938 9.676687 9.953529 10.304667 10.143020 40 H 8.135341 8.303521 7.946627 7.991616 8.076155 41 H 5.778287 6.116225 5.891929 5.864613 5.767100 42 H 4.308440 5.250507 5.277282 4.279113 2.972925 43 H 4.677028 5.874028 6.294267 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539610 1.475930 0.000000 26 C 6.093735 4.721153 3.028611 2.508383 1.400587 27 C 7.279502 5.973869 4.409863 3.779600 2.421906 28 C 7.451409 6.309433 5.209334 4.270314 2.794514 29 C 6.492416 5.521796 4.950470 3.765377 2.422025 30 C 5.132772 4.136954 3.768390 2.486257 1.400036 31 C 8.829587 7.727410 6.620470 5.705550 4.229765 32 H 6.297057 7.320488 9.048922 9.455298 10.881072 33 H 5.004229 6.457184 8.793353 8.604235 9.780479 34 H 2.955117 3.066146 4.302756 4.668335 5.993427 35 H 4.916766 5.316847 6.744185 6.290541 6.954585 36 H 1.085129 2.129934 4.480061 3.913370 4.952058 37 H 4.931858 3.482862 1.080094 2.211294 2.943435 38 H 6.288315 4.840447 2.737645 2.738091 2.162679 39 H 8.220293 6.865255 5.071067 4.653253 3.404501 40 H 6.953426 6.157560 5.889795 4.632796 3.404734 41 H 4.484236 3.744113 4.035087 2.678956 2.147580 42 H 2.758801 4.154202 6.486342 6.218793 7.371942 43 H 3.081955 4.118639 6.094780 6.157266 7.448089 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914074 13.229639 13.601021 12.716249 11.343646 33 H 11.051737 12.176301 12.170673 11.035421 9.787374 34 H 6.966141 8.225443 8.627734 7.874545 6.548983 35 H 8.135648 8.954004 8.743225 7.664249 6.696425 36 H 6.254273 7.324228 7.326284 6.256829 4.969242 37 H 2.922790 4.252808 5.282604 5.303613 4.304188 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612764 9.734910 9.782077 8.715198 7.447392 43 H 8.515118 9.743148 10.027333 9.145532 7.828125 31 32 33 34 35 31 C 0.000000 32 H 15.008783 0.000000 33 H 13.459408 4.166778 0.000000 34 H 10.014484 5.505084 6.080282 0.000000 35 H 9.845729 7.895462 7.002096 4.191046 0.000000 36 H 8.644334 6.866972 4.866058 3.964623 5.170757 37 H 6.622289 9.745366 9.771664 5.007311 7.547370 38 H 4.583019 11.782023 11.258127 6.909657 8.579282 39 H 2.675573 14.046867 13.148574 9.030523 9.907985 40 H 2.676266 13.178802 11.221707 8.456106 7.752683 41 H 4.596075 10.709185 8.915584 6.111997 5.939290 42 H 11.090702 5.195541 2.573253 4.784615 6.269202 43 H 11.391905 4.810910 3.530583 4.754608 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591044 2.279951 0.000000 39 H 8.313205 4.706321 2.453946 0.000000 40 H 6.588384 6.321212 4.956457 4.302970 0.000000 41 H 4.192272 4.776097 4.296114 4.955309 2.475528 42 H 2.492067 7.491973 8.824298 10.689306 8.994966 43 H 3.226164 6.971181 8.516660 10.593761 9.603718 41 42 43 41 H 0.000000 42 H 6.655177 0.000000 43 H 7.230217 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257176 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7250656895 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6909220347 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000032 0.000031 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1217 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2105. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3336 2662. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001438 -0.000000134 -0.000000045 2 9 -0.000000298 -0.000001769 -0.000000039 3 9 -0.000001248 0.000001140 0.000000169 4 8 0.000000991 0.000000533 0.000000004 5 1 0.000001319 0.000000766 -0.000000131 6 7 -0.000000037 0.000002051 0.000000040 7 7 0.000000873 0.000001427 0.000000032 8 7 0.000000157 0.000001772 -0.000000211 9 7 0.000000102 -0.000000203 -0.000000007 10 7 -0.000001109 -0.000002010 -0.000000038 11 6 0.000000946 0.000001606 -0.000000054 12 6 0.000000089 0.000002110 0.000000282 13 6 0.000000240 0.000001588 0.000000111 14 6 0.000000754 0.000001431 -0.000000117 15 6 -0.000000417 -0.000000154 0.000000206 16 6 0.000000109 -0.000000591 -0.000000071 17 6 -0.000000342 -0.000000852 -0.000000003 18 6 -0.000001280 -0.000000937 0.000000123 19 6 -0.000001497 -0.000000414 0.000000213 20 6 -0.000000902 0.000000754 -0.000000228 21 6 -0.000000265 0.000000476 0.000000107 22 6 0.000000530 0.000000132 -0.000000159 23 6 0.000001065 -0.000000701 0.000000015 24 6 0.000000454 -0.000000650 -0.000000071 25 6 0.000000180 -0.000000912 -0.000000003 26 6 0.000000579 -0.000001193 -0.000000027 27 6 0.000000310 -0.000001579 -0.000000165 28 6 -0.000000518 -0.000001440 0.000000022 29 6 -0.000000979 -0.000001106 0.000000038 30 6 -0.000000647 -0.000000758 0.000000017 31 6 -0.000000919 -0.000001545 0.000000167 32 1 0.000001123 0.000001452 -0.000000089 33 1 -0.000000679 0.000002415 0.000000031 34 1 0.000000622 -0.000000664 -0.000000053 35 1 -0.000001633 -0.000001359 0.000000108 36 1 -0.000000392 0.000000984 -0.000000005 37 1 0.000001642 -0.000001102 -0.000000145 38 1 0.000001169 -0.000001302 -0.000000139 39 1 0.000000590 -0.000001789 -0.000000074 40 1 -0.000001584 -0.000000974 0.000000107 41 1 -0.000001001 -0.000000509 0.000000087 42 1 -0.000000249 0.000001932 0.000000054 43 1 0.000000715 0.000002076 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002415 RMS 0.000000904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000053 Search for a local minimum. Step number 165 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 6.68D-11 DEPred=-1.93D-11 R=-3.46D+00 Trust test=-3.46D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-3.75458750D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38950836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 -0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R20 2.06517 -0.00000 0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 0.00000 -0.00000 -0.00000 2.97854 R22 2.77333 0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 -0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 0.00000 -0.00000 -0.00000 2.99718 R26 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 -0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 0.00000 0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92440 -0.00000 0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 0.00000 0.00000 0.00000 2.11270 A26 2.02454 0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 -0.00000 0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00001 0.00001 2.07616 A30 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09335 A31 2.09810 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 -0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00000 2.11885 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 0.00001 0.00001 2.12946 A47 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 0.00000 0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 0.00000 0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 -0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07705 0.00000 0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00001 0.00001 3.13246 D3 -0.00769 -0.00000 0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12292 D5 -0.84933 0.00000 0.00000 -0.00001 -0.00001 -0.84934 D6 1.68033 0.00000 0.00000 -0.00001 -0.00001 1.68032 D7 2.90252 -0.00000 0.00000 -0.00001 -0.00001 2.90251 D8 -0.00796 0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01967 -0.00000 0.00000 -0.00000 -0.00000 0.01967 D20 -0.84168 0.00000 0.00000 0.00000 0.00000 -0.84167 D21 -2.99533 0.00000 0.00000 0.00000 0.00000 -2.99533 D22 1.21491 0.00000 0.00000 0.00000 0.00000 1.21492 D23 2.27160 0.00000 0.00000 0.00000 0.00000 2.27160 D24 0.11794 0.00000 0.00000 0.00000 0.00000 0.11795 D25 -1.95500 0.00000 0.00000 0.00000 0.00000 -1.95499 D26 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 0.00000 -0.00001 -0.00001 -3.13043 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 -0.00000 -0.00000 -3.13483 D30 1.17677 0.00000 0.00000 0.00001 0.00001 1.17678 D31 -1.31006 0.00000 0.00000 0.00001 0.00001 -1.31005 D32 -2.61582 -0.00000 0.00000 0.00001 0.00001 -2.61581 D33 -2.99543 0.00000 0.00000 0.00001 0.00001 -2.99542 D34 0.80093 0.00000 0.00000 0.00001 0.00001 0.80094 D35 -0.50483 -0.00000 0.00000 0.00001 0.00001 -0.50482 D36 -0.89807 0.00000 0.00000 0.00001 0.00001 -0.89806 D37 2.89828 0.00000 0.00000 0.00001 0.00001 2.89829 D38 1.59253 -0.00000 0.00000 0.00001 0.00001 1.59253 D39 -0.03306 -0.00000 0.00000 -0.00001 -0.00001 -0.03307 D40 -2.58384 0.00000 0.00000 -0.00001 -0.00001 -2.58385 D41 2.44362 -0.00000 0.00000 -0.00001 -0.00001 2.44361 D42 -0.10715 0.00000 0.00000 -0.00001 -0.00001 -0.10716 D43 0.08074 0.00000 0.00000 0.00001 0.00001 0.08074 D44 2.67714 0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 0.00000 0.00000 0.00001 0.00001 -2.39859 D46 0.19780 0.00000 0.00000 0.00001 0.00001 0.19780 D47 -2.87879 0.00000 0.00000 -0.00000 -0.00000 -2.87880 D48 0.27920 0.00000 0.00000 -0.00000 -0.00000 0.27920 D49 -0.25760 -0.00000 0.00000 -0.00001 -0.00001 -0.25760 D50 2.90040 -0.00000 0.00000 -0.00001 -0.00001 2.90039 D51 2.30481 -0.00000 0.00000 -0.00001 -0.00001 2.30481 D52 -0.82038 -0.00000 0.00000 -0.00001 -0.00001 -0.82038 D53 0.02712 -0.00000 0.00000 0.00000 0.00000 0.02712 D54 3.06911 0.00000 0.00000 0.00001 0.00001 3.06911 D55 -2.54457 -0.00000 0.00000 0.00000 0.00000 -2.54457 D56 0.49742 0.00000 0.00000 0.00001 0.00001 0.49742 D57 1.18260 -0.00000 0.00000 0.00000 0.00000 1.18260 D58 -2.05860 0.00000 0.00000 0.00001 0.00001 -2.05859 D59 -0.23421 -0.00000 0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 -0.00000 0.00000 0.00000 0.00000 -2.57215 D61 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D64 -0.20668 -0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84725 0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46482 -0.00000 0.00000 0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 0.00000 0.00000 -0.00000 -0.00000 2.70798 D73 2.79024 0.00000 0.00000 -0.00000 -0.00000 2.79024 D74 -0.24871 -0.00000 0.00000 -0.00000 -0.00000 -0.24872 D75 -0.05477 -0.00000 0.00000 -0.00005 -0.00005 -0.05482 D76 3.07015 -0.00000 0.00000 -0.00004 -0.00004 3.07011 D77 1.28104 -0.00000 0.00000 -0.00004 -0.00004 1.28099 D78 -1.87722 -0.00000 0.00000 -0.00004 -0.00004 -1.87726 D79 -2.67221 -0.00000 0.00000 -0.00004 -0.00004 -2.67225 D80 0.45271 -0.00000 0.00000 -0.00004 -0.00004 0.45268 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13899 D83 -3.12191 -0.00000 0.00000 -0.00001 -0.00001 -3.12192 D84 0.00956 -0.00000 0.00000 -0.00001 -0.00001 0.00955 D85 -2.95255 -0.00000 0.00000 -0.00005 -0.00005 -2.95261 D86 0.18961 -0.00000 0.00000 -0.00005 -0.00005 0.18956 D87 0.19958 -0.00000 0.00000 -0.00005 -0.00005 0.19953 D88 -2.94144 -0.00000 0.00000 -0.00005 -0.00005 -2.94150 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 -0.00000 0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 0.00000 -0.00001 -0.00001 -3.12038 D93 3.13406 -0.00000 0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12472 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00166 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.024226D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721763 5.243786 7.310609 2 9 0 -1.084179 8.017379 3.886525 3 9 0 3.937948 9.708424 4.055851 4 8 0 3.114114 5.633795 4.849474 5 1 0 3.284166 5.418550 3.910735 6 7 0 5.213059 7.482210 0.928357 7 7 0 4.354795 6.046537 2.436352 8 7 0 4.959658 7.083883 3.063304 9 7 0 2.065420 7.505625 8.473209 10 7 0 -0.534292 9.408707 15.377043 11 6 0 4.530825 6.334512 1.159248 12 6 0 5.460307 7.927000 2.149635 13 6 0 4.959976 7.156874 4.514412 14 6 0 3.561060 6.918554 5.052954 15 6 0 2.448723 8.030801 4.953204 16 6 0 1.090559 7.559604 4.613975 17 6 0 0.150171 8.435651 4.211046 18 6 0 0.392147 9.854468 4.357236 19 6 0 1.681647 10.263461 4.334070 20 6 0 2.691121 9.395231 4.469457 21 6 0 3.116174 7.540195 6.305731 22 6 0 2.334958 6.873609 7.367692 23 6 0 1.062562 5.467396 8.877194 24 6 0 1.343701 6.721213 9.345026 25 6 0 0.941888 7.282068 10.649770 26 6 0 0.408118 6.470617 11.658870 27 6 0 0.024688 7.012447 12.875007 28 6 0 0.177430 8.385437 13.100789 29 6 0 0.716211 9.205933 12.103737 30 6 0 1.094039 8.652870 10.890292 31 6 0 -0.216109 8.951363 14.359678 32 1 0 4.154140 5.693272 0.375775 33 1 0 5.983918 8.833322 2.413920 34 1 0 0.855419 6.507535 4.707178 35 1 0 -0.445429 10.490979 4.637687 36 1 0 3.760987 8.313067 6.711178 37 1 0 0.503619 4.675728 9.354109 38 1 0 0.298194 5.402936 11.505168 39 1 0 -0.386310 6.376971 13.650990 40 1 0 0.835149 10.268787 12.280820 41 1 0 1.511667 9.282057 10.113582 42 1 0 5.357464 8.124390 4.806951 43 1 0 5.603533 6.368753 4.913160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224029 0.000000 3 F 5.952975 5.301893 0.000000 4 O 2.854459 4.922845 4.232155 0.000000 5 H 3.745770 5.083005 4.341832 0.977998 0.000000 6 N 7.611363 6.977993 4.045140 4.816365 4.107786 7 N 5.597826 5.964031 4.025662 2.744596 1.927283 8 N 5.648851 6.170663 2.986178 2.949439 2.509730 9 N 2.566253 5.587444 5.279368 4.211289 5.163079 10 N 9.354341 11.587500 12.176212 11.763950 12.727065 11 C 6.849800 6.465165 4.486100 4.014455 3.156553 12 C 6.914622 6.771651 3.020713 4.248828 3.758906 13 C 4.686646 6.137306 2.786615 2.416452 2.488882 14 C 3.359296 4.913881 2.986575 1.375417 1.905609 15 C 3.721999 3.690445 2.416082 2.489807 2.934035 16 C 3.610161 2.338424 3.610617 2.803386 3.144928 17 C 4.718601 1.343088 3.998912 4.128310 4.360621 18 C 5.634597 2.403332 3.561582 5.046333 5.314180 19 C 5.835968 3.590958 2.340164 4.873541 5.120589 20 C 5.123114 4.060933 1.350458 3.804173 4.059293 21 C 2.868389 4.870650 3.230865 2.398968 3.203998 22 C 1.742294 5.011709 4.644786 2.913012 3.868946 23 C 1.714274 6.001473 7.035589 4.523172 5.440922 24 C 2.542552 6.113091 6.605219 4.952456 5.915560 25 C 3.989084 7.098388 7.638282 6.409275 7.373843 26 C 4.705119 8.064041 8.986044 7.374995 8.331392 27 C 6.080358 9.112205 10.017954 8.709444 9.670723 28 C 6.766174 9.307512 9.884467 9.180405 10.144521 29 C 6.299509 8.495683 8.683349 8.434123 9.384239 30 C 4.982973 7.362148 7.477405 7.048900 7.998231 31 C 8.197002 10.550488 11.135447 10.608516 11.572082 32 H 7.362772 6.720627 5.450793 4.593383 3.650790 33 H 7.418107 7.265834 2.765454 4.940109 4.603236 34 H 3.020838 2.591360 4.491314 2.425978 2.778313 35 H 6.274892 2.662883 4.490537 6.025565 6.337813 36 H 3.733395 5.616203 3.004845 3.326092 4.055622 37 H 2.445906 6.601682 8.074291 5.293799 6.157398 38 H 4.432403 8.172514 9.342235 7.230557 8.160373 39 H 6.777057 9.925861 11.039224 9.501155 10.452919 40 H 7.123182 8.900385 8.808603 9.049958 9.979018 41 H 4.920206 6.863969 6.539475 6.602157 7.519557 42 H 5.271101 6.507949 2.255734 3.352236 3.524675 43 H 4.699090 6.964010 3.829171 2.596426 2.699482 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175144 6.619201 6.149923 0.000000 10 N 15.668694 14.236181 13.682706 7.618605 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402980 12 C 1.323061 2.200114 1.340256 7.189603 14.597773 13 C 3.609666 2.432576 1.452942 4.916519 12.379600 14 C 4.478741 2.870024 2.437646 3.778853 11.382424 15 C 4.913442 3.728936 3.282251 3.579548 10.929474 16 C 5.530351 4.205550 4.195333 3.980823 11.040967 17 C 6.108841 5.151337 5.125989 4.764363 11.229194 18 C 6.373854 5.821745 5.496595 5.025748 11.067662 19 C 5.639602 5.341301 4.740244 4.988528 11.295497 20 C 4.749654 4.256181 3.530702 4.471257 11.374485 21 C 5.772040 4.328659 3.757657 2.408992 9.955197 22 C 7.079470 5.392764 5.045891 1.301639 8.877445 23 C 9.190763 7.256629 7.183433 2.307229 7.767361 24 C 9.294696 7.566483 7.257183 1.377042 6.865472 25 C 10.620209 8.979684 8.586980 2.459618 5.389695 26 C 11.800623 10.040465 9.745582 3.737155 4.831700 27 C 13.033125 11.342325 10.983103 4.876847 3.509231 28 C 13.203844 11.689784 11.194411 5.074748 2.595180 29 C 12.168894 10.801824 10.209768 4.229911 3.509902 30 C 10.843289 9.428394 8.869412 2.846409 4.832565 31 C 14.561410 13.095682 12.565194 6.476577 1.159929 32 H 2.151036 2.100246 3.131368 8.556623 16.150042 33 H 2.150959 3.228113 2.128696 7.337056 14.521043 34 H 5.849659 4.197000 4.458618 4.079616 11.144241 35 H 7.404749 6.902253 6.580422 5.470643 10.794118 36 H 6.019956 4.874824 4.031711 2.575202 9.733810 37 H 10.052287 8.035300 8.076492 3.350153 7.730076 38 H 11.846866 9.955585 9.788764 4.091108 5.632996 39 H 13.944170 12.180122 11.881843 5.839028 3.491787 40 H 12.482369 11.275144 10.588569 4.862770 3.493093 41 H 10.065193 8.802945 8.150278 2.480560 5.648540 42 H 3.934049 3.307953 2.069108 4.966072 12.169186 43 H 4.155830 2.792445 2.085175 5.146326 12.506280 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054935 3.612944 1.517824 0.000000 15 C 4.648296 4.115873 2.694936 1.576178 0.000000 16 C 5.027069 5.030174 3.891592 2.589792 1.477062 17 C 5.737456 5.718889 4.986134 3.826821 2.449091 18 C 6.304433 5.854475 5.307238 4.375572 2.812551 19 C 5.799478 4.950664 4.520049 3.903509 2.440595 20 C 4.869291 3.899444 3.187470 2.689087 1.467800 21 C 5.471855 4.787244 2.599108 1.467586 1.586037 22 C 6.607362 6.172969 3.887437 2.619801 2.679885 23 C 8.505730 8.405347 6.089174 4.793033 4.887758 24 C 8.792853 8.376993 6.049965 4.835029 4.714254 25 C 10.190601 9.648022 7.335075 6.190036 5.939867 26 C 11.280838 10.866057 8.499037 7.333472 7.180821 27 C 12.570755 12.058854 9.709659 8.584827 8.346733 28 C 12.874733 12.167445 9.904947 8.852589 8.465676 29 C 11.940610 11.100732 8.933422 7.939697 7.450681 30 C 10.577311 9.797462 7.604954 6.570278 6.121368 31 C 14.269991 13.503931 11.266823 10.247654 9.819903 32 H 1.080236 3.137226 4.463162 4.871249 5.415288 33 H 3.151148 1.079553 2.875935 4.062152 4.426016 34 H 5.111395 5.455355 4.160070 2.758440 2.217991 35 H 7.357912 6.902327 6.352154 5.383923 3.811580 36 H 5.944011 4.883074 2.756835 2.175855 2.211828 37 H 9.280393 9.329735 7.031207 5.733947 5.865825 38 H 11.216999 10.979267 8.583658 7.387452 7.379612 39 H 13.424740 12.994871 10.614522 9.476352 9.296453 40 H 12.362278 11.380552 9.328199 8.420017 7.829825 41 H 9.898658 8.991795 6.910712 5.949463 5.391958 42 H 4.146412 2.666620 1.086123 2.177527 2.913919 43 H 3.904322 3.175802 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781829 2.387769 1.353005 0.000000 20 C 2.439716 2.728369 2.347078 1.338353 0.000000 21 C 2.639229 3.739883 4.070973 3.655337 2.644567 22 C 3.098721 4.144597 4.660781 4.595734 3.858134 23 C 4.749016 5.604992 6.334499 6.635170 6.124397 24 C 4.811427 5.542704 5.966641 6.145845 5.721634 25 C 6.044002 6.588986 6.820224 7.023106 6.761771 26 C 7.161157 7.707008 8.047644 8.346271 8.090311 27 C 8.347462 8.780973 8.986910 9.287746 9.134594 28 C 8.575653 8.889926 8.868702 9.090930 9.046448 29 C 7.677699 7.950365 7.780353 7.900516 7.887860 30 C 6.370824 6.749103 6.679619 6.776676 6.657995 31 C 9.930916 10.168325 10.061532 10.287658 10.318211 32 H 5.552572 6.185605 6.878966 6.532070 5.709917 33 H 5.514306 6.117223 6.007256 4.923597 3.922179 34 H 1.082048 2.112145 3.396917 3.863786 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478097 4.393596 4.389311 3.711918 2.709429 37 H 5.579436 6.380677 7.197258 7.603374 7.135734 38 H 7.264131 7.900854 8.421277 8.772873 8.435980 39 H 9.232952 9.676699 9.953534 10.304671 10.143028 40 H 8.135443 8.303664 7.946767 7.991710 8.076208 41 H 5.778396 6.116372 5.892071 5.864709 5.767155 42 H 4.308445 5.250513 5.277289 4.279120 2.972931 43 H 4.677026 5.874027 6.294268 5.557453 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889247 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093739 4.721157 3.028608 2.508383 1.400587 27 C 7.279505 5.973872 4.409861 3.779600 2.421906 28 C 7.451407 6.309434 5.209335 4.270314 2.794515 29 C 6.492409 5.521793 4.950474 3.765377 2.422025 30 C 5.132765 4.136951 3.768394 2.486258 1.400036 31 C 8.829585 7.727411 6.620472 5.705551 4.229766 32 H 6.297052 7.320486 9.048922 9.455299 10.881075 33 H 5.004231 6.457186 8.793357 8.604235 9.780475 34 H 2.955126 3.066166 4.302770 4.668373 5.993478 35 H 4.916759 5.316846 6.744171 6.290562 6.954632 36 H 1.085129 2.129932 4.480063 3.913365 4.952049 37 H 4.931858 3.482863 1.080094 2.211296 2.943438 38 H 6.288325 4.840454 2.737638 2.738093 2.162680 39 H 8.220299 6.865259 5.071063 4.653253 3.404501 40 H 6.953415 6.157556 5.889800 4.632796 3.404734 41 H 4.484223 3.744108 4.035094 2.678957 2.147580 42 H 2.758805 4.154201 6.486345 6.218788 7.371930 43 H 3.081961 4.118639 6.094787 6.157258 7.448072 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453900 1.435251 2.454241 3.720514 32 H 11.914074 13.229641 13.601027 12.716258 11.343654 33 H 11.051743 12.176303 12.170665 11.035403 9.787358 34 H 6.966165 8.225477 8.627797 7.874631 6.549068 35 H 8.135654 8.954030 8.743304 7.664376 6.696542 36 H 6.254279 7.324229 7.326271 6.256801 4.969212 37 H 2.922784 4.252806 5.282609 5.303622 4.304197 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157420 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871395 3.392273 2.144588 1.083313 42 H 8.612768 9.734909 9.782057 8.715162 7.447357 43 H 8.515122 9.743144 10.027306 9.145485 7.828079 31 32 33 34 35 31 C 0.000000 32 H 15.008789 0.000000 33 H 13.459399 4.166778 0.000000 34 H 10.014550 5.505055 6.080282 0.000000 35 H 9.845817 7.895436 7.002106 4.191046 0.000000 36 H 8.644319 6.866966 4.866058 3.964630 5.170745 37 H 6.622294 9.745366 9.771668 5.007319 7.547349 38 H 4.583019 11.782020 11.258144 6.909653 8.579246 39 H 2.675574 14.046866 13.148582 9.030542 9.907986 40 H 2.676266 13.178814 11.221681 8.456210 7.752854 41 H 4.596074 10.709198 8.915559 6.112106 5.939457 42 H 11.090680 5.195540 2.573252 4.784619 6.269207 43 H 11.391874 4.810912 3.530581 4.754605 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552096 0.000000 38 H 6.591065 2.279931 0.000000 39 H 8.313214 4.706313 2.453944 0.000000 40 H 6.588344 6.321223 4.956457 4.302971 0.000000 41 H 4.192223 4.776110 4.296115 4.955309 2.475527 42 H 2.492071 7.491977 8.824321 10.689314 8.994915 43 H 3.226175 6.971189 8.516689 10.593769 9.603654 41 42 43 41 H 0.000000 42 H 6.655124 0.000000 43 H 7.230152 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257167 0.0643485 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7244454885 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6903018435 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000024 -0.000028 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3446 1163. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2316 1472. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001244 -0.000000383 -0.000000227 2 9 -0.000000117 -0.000001702 -0.000000014 3 9 -0.000001126 0.000001136 0.000000046 4 8 0.000001328 0.000000761 -0.000000108 5 1 0.000001264 0.000000812 -0.000000078 6 7 0.000000185 0.000002038 0.000000091 7 7 0.000001022 0.000001461 -0.000000121 8 7 0.000000368 0.000001841 0.000000226 9 7 -0.000000107 -0.000000080 -0.000000057 10 7 -0.000001174 -0.000001875 0.000000076 11 6 0.000000660 0.000001620 -0.000000020 12 6 -0.000000182 0.000002034 -0.000000191 13 6 0.000000248 0.000001828 -0.000000078 14 6 -0.000000001 0.000000380 0.000000052 15 6 0.000000046 0.000000660 -0.000000170 16 6 -0.000000074 -0.000000444 0.000000031 17 6 -0.000000580 -0.000001190 0.000000085 18 6 -0.000001152 -0.000000900 0.000000040 19 6 -0.000001599 0.000000018 0.000000018 20 6 -0.000001156 0.000000165 0.000000417 21 6 0.000000309 0.000000635 -0.000000083 22 6 0.000000333 0.000000019 0.000000157 23 6 0.000001424 -0.000000745 -0.000000206 24 6 0.000000459 -0.000000481 -0.000000028 25 6 0.000000100 -0.000000812 -0.000000047 26 6 0.000000612 -0.000001211 -0.000000122 27 6 0.000000241 -0.000001425 0.000000036 28 6 -0.000000543 -0.000001432 -0.000000026 29 6 -0.000000990 -0.000001062 0.000000037 30 6 -0.000000654 -0.000000853 0.000000055 31 6 -0.000000818 -0.000001812 0.000000065 32 1 0.000001186 0.000001430 -0.000000055 33 1 -0.000000655 0.000002405 0.000000151 34 1 0.000000659 -0.000000668 -0.000000064 35 1 -0.000001666 -0.000001426 0.000000096 36 1 -0.000000429 0.000000866 0.000000103 37 1 0.000001646 -0.000001042 -0.000000146 38 1 0.000001263 -0.000001284 -0.000000098 39 1 0.000000669 -0.000001753 -0.000000066 40 1 -0.000001647 -0.000001017 0.000000109 41 1 -0.000001035 -0.000000532 0.000000038 42 1 -0.000000322 0.000001970 0.000000065 43 1 0.000000762 0.000002048 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002405 RMS 0.000000906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000059 Search for a local minimum. Step number 166 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -2.46D-11 DEPred=-2.02D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-7.03507217D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34697 0.65303 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 -0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 0.00000 -0.00000 2.53807 R4 2.55200 0.00000 0.00000 -0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 0.00000 -0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 0.00000 -0.00000 2.49623 R11 2.53272 0.00000 0.00000 -0.00000 0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 -0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 0.00000 -0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 0.00000 -0.00000 0.00000 2.86827 R19 2.05247 0.00000 -0.00000 0.00000 0.00000 2.05247 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97854 0.00000 0.00000 -0.00000 0.00000 2.97855 R22 2.77334 -0.00000 -0.00000 0.00000 -0.00000 2.77334 R23 2.79124 0.00000 -0.00000 0.00000 0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 0.00000 -0.00000 2.77374 R25 2.99718 -0.00000 0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 -0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 -0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 0.00000 -0.00000 2.05060 R34 2.58413 0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 -0.00000 0.00000 2.61820 R40 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 0.00000 -0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 -0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 0.00000 1.86615 A3 1.79420 0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 0.00000 0.00000 -0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 0.00000 0.00000 2.09533 A7 2.27729 0.00000 0.00000 -0.00000 0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 0.00000 -0.00000 0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 -0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 -0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 0.00000 -0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92439 A16 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 -0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 -0.00000 0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 0.00000 -0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 -0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 0.00000 -0.00000 2.11434 A25 2.11270 -0.00000 -0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 -0.00000 0.00000 -0.00000 2.02454 A27 2.16552 0.00000 0.00000 -0.00000 0.00000 2.16552 A28 1.95272 0.00000 0.00000 -0.00000 0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 0.00000 0.00000 -0.00000 0.00000 2.09810 A32 2.08312 -0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 0.00000 -0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 0.00000 0.00000 2.16626 A40 2.11885 -0.00000 -0.00000 0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 -0.00000 0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 -0.00000 0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 -0.00000 0.00000 2.02696 A46 2.12946 0.00000 -0.00000 0.00000 -0.00000 2.12946 A47 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 -0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 -0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 -0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 0.00000 -0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 0.00000 -0.00000 0.00000 -0.00000 2.20792 A58 2.11825 0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 -0.00000 0.00000 -0.00000 2.08788 A60 2.07705 -0.00000 0.00000 -0.00000 0.00000 2.07705 A61 2.10750 0.00000 -0.00000 0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 0.00000 -0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 -0.00000 0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 -0.00000 0.00000 2.09940 A73 2.10770 0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13246 -0.00000 -0.00001 0.00000 -0.00001 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12292 0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84934 -0.00000 0.00001 -0.00000 0.00000 -0.84933 D6 1.68032 -0.00000 0.00000 -0.00000 0.00000 1.68033 D7 2.90251 0.00000 0.00001 -0.00000 0.00000 2.90251 D8 -0.00796 -0.00000 -0.00000 0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 0.00000 0.00000 3.11801 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 0.00000 -0.00000 -3.13690 D16 -0.00421 0.00000 -0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 -0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 -0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 0.00000 -0.00000 -0.00000 0.01966 D20 -0.84167 0.00000 -0.00000 0.00000 0.00000 -0.84167 D21 -2.99533 0.00000 -0.00000 0.00001 0.00000 -2.99532 D22 1.21492 -0.00000 -0.00000 0.00001 0.00000 1.21492 D23 2.27160 0.00000 -0.00000 0.00001 0.00000 2.27161 D24 0.11795 0.00000 -0.00000 0.00001 0.00000 0.11795 D25 -1.95499 0.00000 -0.00000 0.00001 0.00001 -1.95499 D26 -0.00365 0.00000 0.00000 -0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 -0.00000 0.00000 -3.13043 D28 -0.00254 -0.00000 -0.00000 0.00000 0.00000 -0.00254 D29 -3.13483 -0.00000 0.00000 0.00000 0.00000 -3.13483 D30 1.17678 -0.00000 -0.00001 0.00000 -0.00000 1.17677 D31 -1.31005 -0.00000 -0.00001 0.00000 -0.00001 -1.31006 D32 -2.61581 -0.00000 -0.00000 0.00000 -0.00000 -2.61581 D33 -2.99542 -0.00000 -0.00001 0.00000 -0.00000 -2.99542 D34 0.80094 -0.00000 -0.00001 -0.00000 -0.00001 0.80093 D35 -0.50482 0.00000 -0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89806 -0.00000 -0.00001 0.00000 -0.00001 -0.89807 D37 2.89829 -0.00000 -0.00001 0.00000 -0.00001 2.89829 D38 1.59253 0.00000 -0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 0.00000 0.00000 0.00000 0.00001 -0.03307 D40 -2.58385 -0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44361 0.00000 0.00001 0.00000 0.00001 2.44362 D42 -0.10716 -0.00000 0.00001 0.00000 0.00001 -0.10715 D43 0.08074 0.00000 -0.00001 -0.00000 -0.00001 0.08074 D44 2.67714 -0.00000 -0.00000 -0.00000 -0.00000 2.67714 D45 -2.39859 0.00000 -0.00001 0.00000 -0.00001 -2.39860 D46 0.19780 -0.00000 -0.00000 0.00000 -0.00000 0.19780 D47 -2.87880 -0.00000 0.00000 -0.00000 0.00000 -2.87880 D48 0.27920 -0.00000 0.00000 -0.00000 0.00000 0.27920 D49 -0.25760 0.00000 0.00000 -0.00000 0.00000 -0.25760 D50 2.90039 0.00000 0.00000 -0.00000 0.00000 2.90040 D51 2.30481 0.00000 0.00001 -0.00000 0.00000 2.30481 D52 -0.82038 0.00000 0.00000 -0.00000 0.00000 -0.82038 D53 0.02712 0.00000 -0.00000 0.00000 0.00000 0.02712 D54 3.06911 -0.00000 -0.00000 0.00000 -0.00000 3.06911 D55 -2.54457 0.00000 -0.00000 0.00000 0.00000 -2.54457 D56 0.49742 -0.00000 -0.00000 0.00000 -0.00000 0.49742 D57 1.18260 0.00000 -0.00000 0.00000 0.00000 1.18260 D58 -2.05859 -0.00000 -0.00000 0.00000 -0.00000 -2.05859 D59 -0.23421 0.00000 -0.00000 0.00000 -0.00000 -0.23421 D60 -2.57215 0.00000 -0.00000 0.00000 0.00000 -2.57215 D61 2.28111 0.00000 -0.00000 0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 0.00000 0.00000 0.00000 -0.05683 D63 3.12939 -0.00000 -0.00000 0.00000 -0.00000 3.12939 D64 -0.20668 0.00000 -0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 0.00000 -0.00000 0.00000 -0.00000 -2.84724 D68 0.46482 0.00000 -0.00000 0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 0.00000 -0.00000 0.00000 2.70798 D73 2.79024 -0.00000 0.00000 -0.00000 -0.00000 2.79024 D74 -0.24872 0.00000 0.00000 -0.00000 0.00000 -0.24871 D75 -0.05482 0.00000 0.00003 0.00000 0.00003 -0.05479 D76 3.07011 0.00000 0.00003 0.00000 0.00003 3.07014 D77 1.28099 0.00000 0.00003 0.00000 0.00003 1.28102 D78 -1.87726 0.00000 0.00003 0.00000 0.00003 -1.87724 D79 -2.67225 0.00000 0.00003 0.00000 0.00003 -2.67222 D80 0.45268 0.00000 0.00002 0.00000 0.00003 0.45270 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13899 D83 -3.12192 0.00000 0.00000 0.00000 0.00000 -3.12192 D84 0.00955 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95261 0.00000 0.00003 -0.00000 0.00003 -2.95257 D86 0.18956 0.00000 0.00003 -0.00000 0.00003 0.18959 D87 0.19953 0.00000 0.00004 -0.00000 0.00003 0.19956 D88 -2.94150 0.00000 0.00003 -0.00000 0.00003 -2.94146 D89 -3.13207 -0.00000 -0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 -0.00000 0.00000 -0.00000 0.00000 0.00896 D92 -3.12038 0.00000 0.00000 -0.00000 0.00000 -3.12037 D93 3.13406 0.00000 0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14019 D99 3.12472 -0.00000 -0.00000 0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 0.00000 -0.00000 0.00000 -3.13976 D103 3.13399 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D108 -0.00166 -0.00000 -0.00000 0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.542009D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721794 5.243770 7.310619 2 9 0 -1.084178 8.017421 3.886577 3 9 0 3.937967 9.708417 4.055854 4 8 0 3.114104 5.633793 4.849463 5 1 0 3.284150 5.418553 3.910722 6 7 0 5.213046 7.482203 0.928343 7 7 0 4.354776 6.046534 2.436338 8 7 0 4.959650 7.083872 3.063291 9 7 0 2.065427 7.505620 8.473206 10 7 0 -0.534341 9.408718 15.377015 11 6 0 4.530802 6.334510 1.159234 12 6 0 5.460303 7.926987 2.149622 13 6 0 4.959977 7.156858 4.514399 14 6 0 3.561063 6.918546 5.052950 15 6 0 2.448736 8.030806 4.953217 16 6 0 1.090563 7.559623 4.614001 17 6 0 0.150179 8.435681 4.211086 18 6 0 0.392171 9.854495 4.357277 19 6 0 1.681675 10.263475 4.334099 20 6 0 2.691142 9.395235 4.469473 21 6 0 3.116194 7.540183 6.305734 22 6 0 2.334975 6.873598 7.367695 23 6 0 1.062588 5.467383 8.877201 24 6 0 1.343713 6.721206 9.345026 25 6 0 0.941887 7.282065 10.649764 26 6 0 0.408158 6.470608 11.658880 27 6 0 0.024716 7.012442 12.875012 28 6 0 0.177404 8.385442 13.100771 29 6 0 0.716145 9.205944 12.103703 30 6 0 1.093986 8.652877 10.890263 31 6 0 -0.216147 8.951370 14.359655 32 1 0 4.154107 5.693276 0.375762 33 1 0 5.983924 8.833303 2.413907 34 1 0 0.855415 6.507555 4.707204 35 1 0 -0.445397 10.491013 4.637739 36 1 0 3.761020 8.313045 6.711182 37 1 0 0.503649 4.675714 9.354118 38 1 0 0.298278 5.402920 11.505196 39 1 0 -0.386251 6.376962 13.651008 40 1 0 0.835042 10.268805 12.280769 41 1 0 1.511584 9.282067 10.113541 42 1 0 5.357472 8.124371 4.806939 43 1 0 5.603531 6.368732 4.913141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224049 0.000000 3 F 5.952982 5.301893 0.000000 4 O 2.854458 4.922846 4.232154 0.000000 5 H 3.745771 5.083010 4.341829 0.977998 0.000000 6 N 7.611364 6.978011 4.045143 4.816364 4.107782 7 N 5.597824 5.964043 4.025662 2.744594 1.927280 8 N 5.648848 6.170671 2.986177 2.949438 2.509727 9 N 2.566253 5.587407 5.279368 4.211291 5.163080 10 N 9.354341 11.587415 12.176208 11.763952 12.727065 11 C 6.849801 6.465183 4.486102 4.014452 3.156549 12 C 6.914621 6.771664 3.020715 4.248827 3.758904 13 C 4.686638 6.137307 2.786614 2.416452 2.488881 14 C 3.359293 4.913880 2.986577 1.375416 1.905609 15 C 3.722009 3.690445 2.416082 2.489809 2.934038 16 C 3.610176 2.338424 3.610617 2.803387 3.144933 17 C 4.718620 1.343088 3.998912 4.128311 4.360625 18 C 5.634617 2.403332 3.561582 5.046334 5.314183 19 C 5.835984 3.590958 2.340164 4.873542 5.120590 20 C 5.123124 4.060934 1.350458 3.804174 4.059294 21 C 2.868389 4.870647 3.230869 2.398969 3.203998 22 C 1.742294 5.011698 4.644789 2.913014 3.868947 23 C 1.714274 6.001468 7.035592 4.523172 5.440922 24 C 2.542552 6.113059 6.605220 4.952457 5.915561 25 C 3.989084 7.098337 7.638281 6.409276 7.373843 26 C 4.705119 8.064019 8.986043 7.374996 8.331393 27 C 6.080358 9.112167 10.017953 8.709445 9.670724 28 C 6.766174 9.307438 9.884464 9.180406 10.144521 29 C 6.299508 8.495581 8.683345 8.434124 9.384237 30 C 4.982972 7.362053 7.477402 7.048901 7.998229 31 C 8.197001 10.550407 11.135443 10.608517 11.572082 32 H 7.362774 6.720648 5.450794 4.593381 3.650787 33 H 7.418105 7.265845 2.765457 4.940108 4.603234 34 H 3.020850 2.591360 4.491314 2.425979 2.778320 35 H 6.274915 2.662882 4.490537 6.025567 6.337817 36 H 3.733391 5.616202 3.004853 3.326092 4.055622 37 H 2.445906 6.601682 8.074296 5.293799 6.157399 38 H 4.432404 8.172524 9.342234 7.230557 8.160375 39 H 6.777058 9.925841 11.039223 9.501156 10.452921 40 H 7.123180 8.900258 8.808598 9.049960 9.979016 41 H 4.920204 6.863846 6.539471 6.602158 7.519554 42 H 5.271093 6.507946 2.255731 3.352236 3.524673 43 H 4.699077 6.964013 3.829170 2.596428 2.699484 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175146 6.619201 6.149925 0.000000 10 N 15.668696 14.236182 13.682713 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402977 12 C 1.323061 2.200114 1.340256 7.189607 14.597781 13 C 3.609666 2.432576 1.452942 4.916524 12.379614 14 C 4.478743 2.870025 2.437647 3.778854 11.382426 15 C 4.913449 3.728941 3.282255 3.579534 10.929453 16 C 5.530364 4.205560 4.195339 3.980796 11.040921 17 C 6.108857 5.151348 5.125996 4.764331 11.229129 18 C 6.373868 5.821753 5.496600 5.025721 11.067600 19 C 5.639612 5.341307 4.740248 4.988510 11.295456 20 C 4.749662 4.256186 3.530705 4.471246 11.374462 21 C 5.772043 4.328660 3.757657 2.408992 9.955198 22 C 7.079473 5.392764 5.045892 1.301639 8.877445 23 C 9.190764 7.256627 7.183431 2.307229 7.767360 24 C 9.294697 7.566482 7.257184 1.377042 6.865472 25 C 10.620211 8.979683 8.586983 2.459618 5.389694 26 C 11.800623 10.040464 9.745580 3.737152 4.831700 27 C 13.033125 11.342324 10.983103 4.876846 3.509231 28 C 13.203845 11.689784 11.194417 5.074749 2.595180 29 C 12.168897 10.801826 10.209778 4.229913 3.509901 30 C 10.843292 9.428395 8.869421 2.846412 4.832565 31 C 14.561412 13.095682 12.565201 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556622 16.150036 33 H 2.150959 3.228113 2.128696 7.337062 14.521056 34 H 5.849673 4.197011 4.458625 4.079587 11.144192 35 H 7.404763 6.902261 6.580427 5.470614 10.794041 36 H 6.019959 4.874824 4.031711 2.575208 9.733821 37 H 10.052288 8.035298 8.076490 3.350152 7.730073 38 H 11.846864 9.955581 9.788756 4.091103 5.632997 39 H 13.944170 12.180121 11.881840 5.839026 3.491787 40 H 12.482373 11.275146 10.588583 4.862774 3.493093 41 H 10.065197 8.802946 8.150291 2.480566 5.648541 42 H 3.934049 3.307953 2.069108 4.966078 12.169204 43 H 4.155828 2.792446 2.085175 5.146335 12.506305 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612946 1.517824 0.000000 15 C 4.648303 4.115879 2.694935 1.576179 0.000000 16 C 5.027082 5.030183 3.891593 2.589792 1.477062 17 C 5.737471 5.718900 4.986134 3.826821 2.449091 18 C 6.304446 5.854485 5.307238 4.375572 2.812552 19 C 5.799487 4.950672 4.520048 3.903511 2.440595 20 C 4.869298 3.899451 3.187469 2.689089 1.467800 21 C 5.471857 4.787246 2.599106 1.467586 1.586037 22 C 6.607363 6.172972 3.887437 2.619800 2.679883 23 C 8.505729 8.405347 6.089171 4.793031 4.887759 24 C 8.792852 8.376996 6.049968 4.835028 4.714245 25 C 10.190600 9.648027 7.335082 6.190037 5.939853 26 C 11.280837 10.866057 8.499036 7.333469 7.180814 27 C 12.570754 12.058856 9.709661 8.584826 8.346722 28 C 12.874731 12.167451 9.904959 8.852591 8.465657 29 C 11.940608 11.100742 8.933442 7.939701 7.450655 30 C 10.577308 9.797472 7.604972 6.570282 6.121343 31 C 14.269989 13.503938 11.266836 10.247656 9.819883 32 H 1.080236 3.137226 4.463162 4.871250 5.415296 33 H 3.151148 1.079554 2.875935 4.062155 4.426021 34 H 5.111409 5.455365 4.160071 2.758438 2.217991 35 H 7.357925 6.902336 6.352154 5.383924 3.811581 36 H 5.944013 4.883077 2.756832 2.175855 2.211829 37 H 9.280393 9.329735 7.031203 5.733945 5.865827 38 H 11.216998 10.979261 8.583646 7.387447 7.379612 39 H 13.424739 12.994870 10.614519 9.476350 9.296446 40 H 12.362275 11.380566 9.328226 8.420024 7.829793 41 H 9.898655 8.991809 6.910739 5.949469 5.391924 42 H 4.146412 2.666621 1.086123 2.177527 2.913914 43 H 3.904322 3.175800 1.092841 2.119793 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781829 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639226 3.739881 4.070974 3.655340 2.644568 22 C 3.098712 4.144589 4.660777 4.595733 3.858133 23 C 4.749012 5.604990 6.334502 6.635174 6.124400 24 C 4.811405 5.542678 5.966621 6.145834 5.721627 25 C 6.043970 6.588946 6.820189 7.023084 6.761758 26 C 7.161142 7.706991 8.047630 8.346263 8.090305 27 C 8.347439 8.780944 8.986885 9.287730 9.134584 28 C 8.575611 8.889869 8.868649 9.090895 9.046428 29 C 7.677642 7.950284 7.780275 7.900465 7.887832 30 C 6.370768 6.749026 6.679546 6.776628 6.657969 31 C 9.930872 10.168264 10.061473 10.287620 10.318190 32 H 5.552587 6.185623 6.878980 6.532080 5.709925 33 H 5.514314 6.117233 6.007264 4.923604 3.922185 34 H 1.082048 2.112145 3.396917 3.863786 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478096 4.393596 4.389314 3.711924 2.709434 37 H 5.579436 6.380679 7.197264 7.603381 7.135738 38 H 7.264134 7.900861 8.421287 8.772879 8.435981 39 H 9.232939 9.676684 9.953522 10.304664 10.143022 40 H 8.135373 8.303564 7.946667 7.991644 8.076173 41 H 5.778322 6.116271 5.891971 5.864643 5.767119 42 H 4.308442 5.250510 5.277285 4.279115 2.972927 43 H 4.677027 5.874028 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539610 1.475930 0.000000 26 C 6.093737 4.721155 3.028610 2.508383 1.400587 27 C 7.279504 5.973870 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794514 29 C 6.492414 5.521795 4.950472 3.765377 2.422025 30 C 5.132770 4.136953 3.768392 2.486258 1.400036 31 C 8.829586 7.727410 6.620471 5.705550 4.229765 32 H 6.297054 7.320487 9.048922 9.455298 10.881072 33 H 5.004234 6.457189 8.793358 8.604239 9.780482 34 H 2.955121 3.066153 4.302761 4.668347 5.993443 35 H 4.916760 5.316842 6.744176 6.290541 6.954592 36 H 1.085129 2.129933 4.480062 3.913369 4.952055 37 H 4.931858 3.482862 1.080094 2.211295 2.943436 38 H 6.288319 4.840449 2.737642 2.738092 2.162679 39 H 8.220295 6.865257 5.071065 4.653253 3.404501 40 H 6.953422 6.157559 5.889797 4.632796 3.404734 41 H 4.484231 3.744111 4.035090 2.678957 2.147580 42 H 2.758802 4.154201 6.486343 6.218792 7.371939 43 H 3.081957 4.118638 6.094782 6.157264 7.448084 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914073 13.229639 13.601022 12.716250 11.343647 33 H 11.051743 12.176306 12.170675 11.035420 9.787373 34 H 6.966147 8.225452 8.627753 7.874572 6.549010 35 H 8.135640 8.954001 8.743239 7.664281 6.696455 36 H 6.254276 7.324229 7.326281 6.256820 4.969233 37 H 2.922788 4.252807 5.282606 5.303617 4.304191 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612766 9.734911 9.782071 8.715186 7.447380 43 H 8.515121 9.743149 10.027326 9.145518 7.828111 31 32 33 34 35 31 C 0.000000 32 H 15.008783 0.000000 33 H 13.459410 4.166778 0.000000 34 H 10.014503 5.505072 6.080290 0.000000 35 H 9.845746 7.895452 7.002114 4.191046 0.000000 36 H 8.644330 6.866969 4.866061 3.964626 5.170749 37 H 6.622291 9.745366 9.771668 5.007314 7.547358 38 H 4.583020 11.782022 11.258137 6.909653 8.579260 39 H 2.675574 14.046866 13.148581 9.030527 9.907973 40 H 2.676266 13.178803 11.221703 8.456140 7.752729 41 H 4.596075 10.709187 8.915581 6.112033 5.939337 42 H 11.090696 5.195540 2.573252 4.784617 6.269203 43 H 11.391897 4.810912 3.530578 4.754607 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591052 2.279943 0.000000 39 H 8.313209 4.706318 2.453945 0.000000 40 H 6.588371 6.321216 4.956457 4.302970 0.000000 41 H 4.192256 4.776101 4.296115 4.955309 2.475528 42 H 2.492068 7.491974 8.824307 10.689310 8.994949 43 H 3.226168 6.971183 8.516672 10.593766 9.603698 41 42 43 41 H 0.000000 42 H 6.655159 0.000000 43 H 7.230195 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257175 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7249617202 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6908180666 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000010 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2307 1575. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1797 1306. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001356 -0.000000276 -0.000000092 2 9 -0.000000236 -0.000001738 -0.000000014 3 9 -0.000001132 0.000001170 0.000000095 4 8 0.000001105 0.000000612 -0.000000094 5 1 0.000001276 0.000000752 -0.000000097 6 7 0.000000176 0.000001980 0.000000018 7 7 0.000000902 0.000001473 -0.000000050 8 7 0.000000415 0.000001776 0.000000027 9 7 0.000000041 -0.000000119 -0.000000010 10 7 -0.000001130 -0.000001939 0.000000057 11 6 0.000000766 0.000001642 -0.000000066 12 6 -0.000000233 0.000002160 0.000000042 13 6 0.000000303 0.000001698 0.000000034 14 6 0.000000473 0.000001016 0.000000006 15 6 -0.000000296 0.000000122 0.000000002 16 6 0.000000076 -0.000000520 -0.000000005 17 6 -0.000000439 -0.000000984 0.000000003 18 6 -0.000001322 -0.000000927 0.000000081 19 6 -0.000001536 -0.000000108 0.000000108 20 6 -0.000001020 0.000000385 0.000000133 21 6 0.000000035 0.000000557 0.000000048 22 6 0.000000390 0.000000107 -0.000000055 23 6 0.000001152 -0.000000735 -0.000000113 24 6 0.000000508 -0.000000587 -0.000000048 25 6 0.000000131 -0.000000889 -0.000000020 26 6 0.000000574 -0.000001239 -0.000000054 27 6 0.000000263 -0.000001533 -0.000000063 28 6 -0.000000518 -0.000001405 0.000000013 29 6 -0.000000981 -0.000001052 0.000000060 30 6 -0.000000644 -0.000000769 0.000000045 31 6 -0.000000875 -0.000001701 0.000000020 32 1 0.000001173 0.000001438 -0.000000055 33 1 -0.000000673 0.000002391 0.000000098 34 1 0.000000652 -0.000000636 -0.000000063 35 1 -0.000001629 -0.000001412 0.000000104 36 1 -0.000000418 0.000000940 0.000000033 37 1 0.000001657 -0.000001066 -0.000000154 38 1 0.000001194 -0.000001265 -0.000000116 39 1 0.000000614 -0.000001773 -0.000000087 40 1 -0.000001583 -0.000001014 0.000000107 41 1 -0.000001000 -0.000000519 0.000000078 42 1 -0.000000279 0.000001913 0.000000057 43 1 0.000000710 0.000002075 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002391 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 0.000000071 RMS 0.000000020 Search for a local minimum. Step number 167 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= -2.82D-11 DEPred=-3.54D-11 R= 7.96D-01 Trust test= 7.96D-01 RLast= 9.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-8.22712153D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74278 0.25722 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 -0.00000 0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 0.00000 -0.00000 0.00000 2.53807 R4 2.55200 0.00000 -0.00000 0.00000 0.00000 2.55200 R5 1.84815 0.00000 -0.00000 0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 -0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 0.00000 0.00000 -0.00000 0.00000 2.50022 R9 2.55987 0.00000 -0.00000 0.00000 0.00000 2.55987 R10 2.49623 0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53272 0.00000 -0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 -0.00000 0.00000 0.00000 2.86827 R19 2.05247 -0.00000 -0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 -0.00000 0.00000 0.00000 2.97855 R22 2.77334 0.00000 0.00000 -0.00000 -0.00000 2.77334 R23 2.79124 -0.00000 -0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 0.00000 2.05740 R31 2.52912 0.00000 -0.00000 0.00000 0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 -0.00000 0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 -0.00000 0.00000 1.55417 A2 1.86615 0.00000 -0.00000 0.00000 0.00000 1.86615 A3 1.79420 0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 0.00000 -0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 0.00000 -0.00000 0.00000 0.00000 2.27729 A8 1.94944 0.00000 0.00000 -0.00000 0.00000 1.94944 A9 2.00039 -0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 -0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 0.00000 -0.00000 2.12389 A12 1.92621 0.00000 -0.00000 0.00000 0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 0.00000 -0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 0.00000 -0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 0.00000 1.96232 A19 1.87555 -0.00000 -0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 0.00000 1.90564 A21 1.97542 0.00000 -0.00000 0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 -0.00000 0.00000 2.11435 A25 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 0.00000 -0.00000 0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 -0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09335 A31 2.09810 0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 -0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 -0.00000 0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 0.00000 0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 0.00000 -0.00000 2.02696 A46 2.12946 -0.00000 0.00000 -0.00000 0.00000 2.12946 A47 1.92664 0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 -0.00000 0.00000 2.24898 A55 1.99704 0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 0.00000 -0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 -0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 -0.00000 0.00000 2.09549 A67 2.09702 0.00000 -0.00000 0.00000 -0.00000 2.09702 A68 2.09245 -0.00000 0.00000 -0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 -0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 -0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 -0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84933 -0.00000 -0.00000 0.00000 0.00000 -0.84933 D6 1.68033 0.00000 -0.00000 0.00000 -0.00000 1.68033 D7 2.90251 -0.00000 -0.00000 0.00000 -0.00000 2.90251 D8 -0.00796 -0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 -0.00000 0.00000 0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11801 0.00000 -0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 -0.00000 0.00000 -3.11981 D19 0.01966 0.00000 0.00000 0.00000 0.00000 0.01967 D20 -0.84167 -0.00000 -0.00000 -0.00000 -0.00000 -0.84167 D21 -2.99532 -0.00000 -0.00000 -0.00000 -0.00000 -2.99533 D22 1.21492 -0.00000 -0.00000 -0.00000 -0.00000 1.21492 D23 2.27161 -0.00000 -0.00000 -0.00000 -0.00000 2.27160 D24 0.11795 -0.00000 -0.00000 -0.00000 -0.00000 0.11795 D25 -1.95499 -0.00000 -0.00000 -0.00000 -0.00000 -1.95499 D26 -0.00365 -0.00000 -0.00000 0.00000 -0.00000 -0.00365 D27 -3.13043 -0.00000 -0.00000 0.00000 -0.00000 -3.13043 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13483 0.00000 -0.00000 -0.00000 -0.00000 -3.13483 D30 1.17677 0.00000 0.00000 -0.00000 0.00000 1.17678 D31 -1.31006 0.00000 0.00000 0.00000 0.00000 -1.31005 D32 -2.61581 0.00000 0.00000 -0.00000 0.00000 -2.61581 D33 -2.99542 -0.00000 0.00000 -0.00000 0.00000 -2.99542 D34 0.80093 0.00000 0.00000 0.00000 0.00000 0.80093 D35 -0.50483 -0.00000 0.00000 0.00000 0.00000 -0.50483 D36 -0.89807 -0.00000 0.00000 -0.00000 0.00000 -0.89807 D37 2.89829 0.00000 0.00000 0.00000 0.00000 2.89829 D38 1.59253 -0.00000 0.00000 -0.00000 0.00000 1.59253 D39 -0.03307 0.00000 -0.00000 0.00000 -0.00000 -0.03307 D40 -2.58384 0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44362 0.00000 -0.00000 -0.00000 -0.00000 2.44362 D42 -0.10715 0.00000 -0.00000 -0.00000 -0.00000 -0.10716 D43 0.08074 -0.00000 0.00000 -0.00000 0.00000 0.08074 D44 2.67714 0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 -0.00000 0.00000 -2.39860 D46 0.19780 0.00000 0.00000 0.00000 0.00000 0.19780 D47 -2.87880 0.00000 -0.00000 0.00000 0.00000 -2.87880 D48 0.27920 0.00000 -0.00000 0.00000 0.00000 0.27920 D49 -0.25760 0.00000 -0.00000 0.00000 0.00000 -0.25760 D50 2.90040 0.00000 -0.00000 0.00000 0.00000 2.90040 D51 2.30481 -0.00000 -0.00000 0.00000 0.00000 2.30481 D52 -0.82038 -0.00000 -0.00000 0.00000 -0.00000 -0.82038 D53 0.02712 0.00000 -0.00000 -0.00000 -0.00000 0.02712 D54 3.06911 0.00000 0.00000 -0.00000 -0.00000 3.06911 D55 -2.54457 -0.00000 -0.00000 -0.00000 -0.00000 -2.54457 D56 0.49742 -0.00000 0.00000 -0.00000 -0.00000 0.49742 D57 1.18260 -0.00000 -0.00000 -0.00000 -0.00000 1.18260 D58 -2.05859 -0.00000 0.00000 -0.00000 -0.00000 -2.05859 D59 -0.23421 -0.00000 0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57215 -0.00000 -0.00000 0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 -0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 -0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 0.00000 -0.00000 -0.00000 -2.84724 D68 0.46482 -0.00000 0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 0.00000 0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 0.00000 0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 0.00000 0.00000 2.70798 D73 2.79024 -0.00000 0.00000 0.00000 0.00000 2.79024 D74 -0.24871 0.00000 -0.00000 0.00000 0.00000 -0.24871 D75 -0.05479 -0.00000 -0.00001 0.00000 -0.00001 -0.05480 D76 3.07014 -0.00000 -0.00001 0.00000 -0.00001 3.07013 D77 1.28102 -0.00000 -0.00001 0.00000 -0.00001 1.28101 D78 -1.87724 -0.00000 -0.00001 0.00000 -0.00001 -1.87724 D79 -2.67222 -0.00000 -0.00001 0.00000 -0.00001 -2.67223 D80 0.45270 -0.00000 -0.00001 -0.00000 -0.00001 0.45270 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D83 -3.12192 -0.00000 -0.00000 0.00000 -0.00000 -3.12192 D84 0.00956 -0.00000 -0.00000 0.00000 -0.00000 0.00956 D85 -2.95257 -0.00000 -0.00001 0.00000 -0.00001 -2.95258 D86 0.18959 -0.00000 -0.00001 -0.00000 -0.00001 0.18958 D87 0.19956 -0.00000 -0.00001 0.00000 -0.00001 0.19955 D88 -2.94146 -0.00000 -0.00001 -0.00000 -0.00001 -2.94147 D89 -3.13207 0.00000 -0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 -0.00000 0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 -0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 -0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 -0.00000 0.00000 3.12472 D100 -0.01066 0.00000 0.00000 -0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 -0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 -0.00000 0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 -0.00000 0.00000 -0.00437 D105 0.00335 0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 -0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14130 0.00000 -0.00000 0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.360401D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721785 5.243774 7.310616 2 9 0 -1.084178 8.017410 3.886562 3 9 0 3.937963 9.708420 4.055857 4 8 0 3.114106 5.633793 4.849466 5 1 0 3.284154 5.418552 3.910725 6 7 0 5.213048 7.482206 0.928347 7 7 0 4.354783 6.046533 2.436342 8 7 0 4.959652 7.083875 3.063295 9 7 0 2.065424 7.505621 8.473206 10 7 0 -0.534326 9.408715 15.377023 11 6 0 4.530809 6.334510 1.159238 12 6 0 5.460302 7.926991 2.149626 13 6 0 4.959976 7.156862 4.514402 14 6 0 3.561062 6.918548 5.052951 15 6 0 2.448732 8.030805 4.953214 16 6 0 1.090562 7.559618 4.613994 17 6 0 0.150177 8.435673 4.211075 18 6 0 0.392165 9.854488 4.357265 19 6 0 1.681668 10.263472 4.334092 20 6 0 2.691137 9.395234 4.469470 21 6 0 3.116189 7.540185 6.305733 22 6 0 2.334970 6.873601 7.367694 23 6 0 1.062580 5.467387 8.877199 24 6 0 1.343709 6.721207 9.345026 25 6 0 0.941887 7.282065 10.649766 26 6 0 0.408148 6.470610 11.658878 27 6 0 0.024709 7.012443 12.875011 28 6 0 0.177412 8.385440 13.100776 29 6 0 0.716163 9.205941 12.103711 30 6 0 1.093999 8.652875 10.890271 31 6 0 -0.216136 8.951368 14.359661 32 1 0 4.154118 5.693274 0.375766 33 1 0 5.983919 8.833311 2.413910 34 1 0 0.855416 6.507550 4.707198 35 1 0 -0.445405 10.491004 4.637722 36 1 0 3.761011 8.313050 6.711182 37 1 0 0.503640 4.675718 9.354116 38 1 0 0.298256 5.402924 11.505189 39 1 0 -0.386265 6.376964 13.651004 40 1 0 0.835070 10.268800 12.280782 41 1 0 1.511605 9.282064 10.113551 42 1 0 5.357470 8.124376 4.806942 43 1 0 5.603532 6.368737 4.913146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224044 0.000000 3 F 5.952979 5.301894 0.000000 4 O 2.854459 4.922845 4.232155 0.000000 5 H 3.745772 5.083009 4.341831 0.977998 0.000000 6 N 7.611363 6.978004 4.045144 4.816363 4.107783 7 N 5.597825 5.964041 4.025665 2.744594 1.927281 8 N 5.648849 6.170668 2.986179 2.949438 2.509728 9 N 2.566253 5.587417 5.279366 4.211291 5.163080 10 N 9.354341 11.587439 12.176206 11.763951 12.727065 11 C 6.849801 6.465178 4.486105 4.014453 3.156550 12 C 6.914621 6.771657 3.020715 4.248826 3.758904 13 C 4.686641 6.137306 2.786615 2.416452 2.488881 14 C 3.359294 4.913880 2.986576 1.375416 1.905609 15 C 3.722007 3.690445 2.416082 2.489809 2.934038 16 C 3.610173 2.338424 3.610617 2.803387 3.144932 17 C 4.718615 1.343088 3.998912 4.128310 4.360624 18 C 5.634612 2.403332 3.561582 5.046334 5.314182 19 C 5.835981 3.590958 2.340164 4.873542 5.120591 20 C 5.123122 4.060934 1.350458 3.804174 4.059295 21 C 2.868389 4.870648 3.230866 2.398968 3.203998 22 C 1.742294 5.011701 4.644787 2.913013 3.868947 23 C 1.714274 6.001471 7.035590 4.523172 5.440923 24 C 2.542552 6.113068 6.605217 4.952458 5.915561 25 C 3.989084 7.098351 7.638278 6.409276 7.373844 26 C 4.705120 8.064026 8.986041 7.374996 8.331393 27 C 6.080358 9.112179 10.017950 8.709445 9.670724 28 C 6.766174 9.307459 9.884462 9.180406 10.144522 29 C 6.299508 8.495609 8.683343 8.434124 9.384238 30 C 4.982972 7.362079 7.477400 7.048901 7.998230 31 C 8.197001 10.550430 11.135441 10.608517 11.572083 32 H 7.362774 6.720644 5.450798 4.593381 3.650787 33 H 7.418105 7.265837 2.765455 4.940108 4.603233 34 H 3.020847 2.591360 4.491315 2.425979 2.778319 35 H 6.274910 2.662881 4.490537 6.025566 6.337816 36 H 3.733392 5.616203 3.004849 3.326092 4.055622 37 H 2.445906 6.601683 8.074293 5.293800 6.157399 38 H 4.432404 8.172524 9.342232 7.230558 8.160375 39 H 6.777058 9.925849 11.039220 9.501157 10.452921 40 H 7.123181 8.900292 8.808596 9.049959 9.979017 41 H 4.920204 6.863879 6.539469 6.602158 7.519556 42 H 5.271096 6.507946 2.255731 3.352236 3.524674 43 H 4.699081 6.964012 3.829170 2.596428 2.699483 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175145 6.619202 6.149925 0.000000 10 N 15.668694 14.236182 13.682711 7.618605 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402978 12 C 1.323061 2.200114 1.340256 7.189605 14.597777 13 C 3.609666 2.432576 1.452942 4.916523 12.379609 14 C 4.478742 2.870025 2.437647 3.778854 11.382425 15 C 4.913447 3.728941 3.282254 3.579538 10.929459 16 C 5.530359 4.205559 4.195337 3.980803 11.040933 17 C 6.108851 5.151346 5.125993 4.764340 11.229148 18 C 6.373862 5.821752 5.496598 5.025728 11.067618 19 C 5.639608 5.341307 4.740247 4.988515 11.295467 20 C 4.749660 4.256187 3.530705 4.471248 11.374467 21 C 5.772042 4.328660 3.757657 2.408992 9.955198 22 C 7.079472 5.392765 5.045892 1.301639 8.877445 23 C 9.190763 7.256628 7.183431 2.307229 7.767361 24 C 9.294697 7.566483 7.257184 1.377042 6.865472 25 C 10.620210 8.979684 8.586982 2.459618 5.389694 26 C 11.800622 10.040465 9.745580 3.737153 4.831700 27 C 13.033124 11.342325 10.983103 4.876846 3.509231 28 C 13.203844 11.689785 11.194415 5.074749 2.595180 29 C 12.168895 10.801826 10.209775 4.229912 3.509901 30 C 10.843291 9.428395 8.869419 2.846411 4.832565 31 C 14.561411 13.095683 12.565199 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556623 16.150038 33 H 2.150959 3.228113 2.128696 7.337059 14.521050 34 H 5.849668 4.197009 4.458623 4.079594 11.144205 35 H 7.404757 6.902260 6.580425 5.470623 10.794065 36 H 6.019958 4.874825 4.031711 2.575206 9.733818 37 H 10.052287 8.035299 8.076490 3.350152 7.730074 38 H 11.846864 9.955583 9.788758 4.091104 5.632997 39 H 13.944170 12.180122 11.881841 5.839026 3.491787 40 H 12.482371 11.275146 10.588579 4.862773 3.493093 41 H 10.065195 8.802946 8.150287 2.480564 5.648540 42 H 3.934049 3.307953 2.069108 4.966077 12.169198 43 H 4.155829 2.792445 2.085175 5.146333 12.506298 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612945 1.517824 0.000000 15 C 4.648302 4.115876 2.694936 1.576179 0.000000 16 C 5.027079 5.030179 3.891593 2.589792 1.477062 17 C 5.737467 5.718894 4.986134 3.826821 2.449091 18 C 6.304442 5.854479 5.307238 4.375572 2.812551 19 C 5.799486 4.950667 4.520049 3.903511 2.440595 20 C 4.869298 3.899448 3.187470 2.689088 1.467800 21 C 5.471857 4.787245 2.599107 1.467586 1.586037 22 C 6.607363 6.172970 3.887437 2.619800 2.679883 23 C 8.505729 8.405346 6.089172 4.793031 4.887759 24 C 8.792853 8.376994 6.049968 4.835028 4.714248 25 C 10.190600 9.648025 7.335080 6.190037 5.939856 26 C 11.280837 10.866056 8.499036 7.333470 7.180816 27 C 12.570755 12.058854 9.709660 8.584826 8.346725 28 C 12.874732 12.167448 9.904956 8.852590 8.465662 29 C 11.940609 11.100738 8.933437 7.939700 7.450661 30 C 10.577309 9.797468 7.604967 6.570281 6.121349 31 C 14.269990 13.503935 11.266833 10.247655 9.819889 32 H 1.080236 3.137226 4.463162 4.871250 5.415295 33 H 3.151148 1.079554 2.875935 4.062153 4.426016 34 H 5.111406 5.455360 4.160071 2.758439 2.217991 35 H 7.357921 6.902330 6.352154 5.383924 3.811581 36 H 5.944013 4.883075 2.756833 2.175855 2.211829 37 H 9.280393 9.329735 7.031204 5.733945 5.865827 38 H 11.216999 10.979262 8.583649 7.387448 7.379613 39 H 13.424740 12.994869 10.614520 9.476350 9.296448 40 H 12.362276 11.380561 9.328219 8.420022 7.829801 41 H 9.898656 8.991804 6.910732 5.949467 5.391933 42 H 4.146412 2.666621 1.086123 2.177527 2.913916 43 H 3.904322 3.175802 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639227 3.739882 4.070974 3.655340 2.644568 22 C 3.098714 4.144591 4.660779 4.595734 3.858133 23 C 4.749014 5.604991 6.334502 6.635174 6.124398 24 C 4.811411 5.542686 5.966627 6.145837 5.721627 25 C 6.043979 6.588957 6.820199 7.023090 6.761761 26 C 7.161146 7.706997 8.047635 8.346266 8.090306 27 C 8.347446 8.780953 8.986893 9.287735 9.134585 28 C 8.575622 8.889885 8.868664 9.090905 9.046432 29 C 7.677657 7.950306 7.780297 7.900479 7.887838 30 C 6.370782 6.749047 6.679566 6.776641 6.657974 31 C 9.930884 10.168281 10.061490 10.287630 10.318194 32 H 5.552585 6.185620 6.878978 6.532080 5.709925 33 H 5.514308 6.117226 6.007257 4.923598 3.922180 34 H 1.082048 2.112145 3.396917 3.863787 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478096 4.393596 4.389314 3.711923 2.709432 37 H 5.579436 6.380680 7.197264 7.603380 7.135737 38 H 7.264134 7.900861 8.421286 8.772878 8.435980 39 H 9.232943 9.676690 9.953527 10.304666 10.143023 40 H 8.135391 8.303591 7.946694 7.991661 8.076181 41 H 5.778341 6.116297 5.891998 5.864660 5.767127 42 H 4.308443 5.250510 5.277286 4.279117 2.972928 43 H 4.677027 5.874028 6.294268 5.557453 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093737 4.721155 3.028610 2.508383 1.400587 27 C 7.279504 5.973871 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209335 4.270314 2.794515 29 C 6.492412 5.521794 4.950472 3.765377 2.422025 30 C 5.132768 4.136952 3.768392 2.486258 1.400036 31 C 8.829586 7.727410 6.620471 5.705550 4.229765 32 H 6.297054 7.320487 9.048922 9.455299 10.881074 33 H 5.004232 6.457187 8.793356 8.604236 9.780478 34 H 2.955122 3.066156 4.302763 4.668354 5.993452 35 H 4.916762 5.316845 6.744177 6.290549 6.954605 36 H 1.085129 2.129933 4.480062 3.913368 4.952053 37 H 4.931858 3.482862 1.080094 2.211295 2.943436 38 H 6.288320 4.840451 2.737641 2.738092 2.162679 39 H 8.220296 6.865257 5.071065 4.653253 3.404501 40 H 6.953420 6.157558 5.889797 4.632796 3.404734 41 H 4.484229 3.744110 4.035091 2.678957 2.147580 42 H 2.758803 4.154202 6.486344 6.218791 7.371936 43 H 3.081958 4.118639 6.094783 6.157263 7.448081 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914074 13.229640 13.601024 12.716253 11.343649 33 H 11.051742 12.176304 12.170670 11.035413 9.787367 34 H 6.966152 8.225459 8.627765 7.874587 6.549025 35 H 8.135647 8.954012 8.743259 7.664308 6.696480 36 H 6.254276 7.324229 7.326277 6.256815 4.969227 37 H 2.922787 4.252807 5.282607 5.303618 4.304193 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392273 2.144589 1.083313 42 H 8.612767 9.734910 9.782067 8.715179 7.447374 43 H 8.515121 9.743147 10.027321 9.145509 7.828102 31 32 33 34 35 31 C 0.000000 32 H 15.008785 0.000000 33 H 13.459405 4.166778 0.000000 34 H 10.014516 5.505069 6.080285 0.000000 35 H 9.845768 7.895448 7.002106 4.191046 0.000000 36 H 8.644327 6.866969 4.866059 3.964626 5.170750 37 H 6.622292 9.745367 9.771667 5.007315 7.547358 38 H 4.583019 11.782022 11.258137 6.909654 8.579260 39 H 2.675574 14.046867 13.148580 9.030531 9.907980 40 H 2.676266 13.178807 11.221695 8.456158 7.752765 41 H 4.596074 10.709191 8.915573 6.112051 5.939371 42 H 11.090691 5.195540 2.573253 4.784617 6.269204 43 H 11.391890 4.810912 3.530580 4.754607 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591055 2.279940 0.000000 39 H 8.313210 4.706317 2.453945 0.000000 40 H 6.588364 6.321218 4.956457 4.302970 0.000000 41 H 4.192247 4.776104 4.296115 4.955309 2.475528 42 H 2.492069 7.491975 8.824310 10.689311 8.994940 43 H 3.226169 6.971185 8.516676 10.593767 9.603686 41 42 43 41 H 0.000000 42 H 6.655150 0.000000 43 H 7.230184 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257172 0.0643487 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7247902515 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6906466008 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2829. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1797 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1825. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2427 1999. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001370 -0.000000279 -0.000000103 2 9 -0.000000191 -0.000001720 0.000000006 3 9 -0.000001222 0.000001131 0.000000105 4 8 0.000001156 0.000000642 -0.000000086 5 1 0.000001282 0.000000801 -0.000000061 6 7 0.000000114 0.000002039 0.000000026 7 7 0.000000914 0.000001466 -0.000000049 8 7 0.000000311 0.000001769 -0.000000002 9 7 0.000000007 -0.000000105 -0.000000010 10 7 -0.000001180 -0.000001899 0.000000108 11 6 0.000000787 0.000001630 0.000000001 12 6 -0.000000088 0.000002085 0.000000040 13 6 0.000000262 0.000001732 0.000000006 14 6 0.000000376 0.000000826 -0.000000044 15 6 -0.000000166 0.000000322 0.000000066 16 6 0.000000007 -0.000000511 -0.000000037 17 6 -0.000000494 -0.000001094 0.000000001 18 6 -0.000001237 -0.000000836 0.000000096 19 6 -0.000001474 -0.000000253 0.000000142 20 6 -0.000001037 0.000000481 0.000000018 21 6 0.000000031 0.000000589 -0.000000012 22 6 0.000000406 0.000000052 -0.000000020 23 6 0.000001237 -0.000000721 -0.000000098 24 6 0.000000441 -0.000000598 -0.000000054 25 6 0.000000149 -0.000000861 -0.000000038 26 6 0.000000621 -0.000001234 -0.000000046 27 6 0.000000300 -0.000001391 0.000000001 28 6 -0.000000560 -0.000001397 0.000000089 29 6 -0.000001066 -0.000001113 0.000000118 30 6 -0.000000683 -0.000000781 0.000000039 31 6 -0.000000781 -0.000001811 -0.000000176 32 1 0.000001144 0.000001448 -0.000000065 33 1 -0.000000650 0.000002399 0.000000102 34 1 0.000000644 -0.000000676 -0.000000060 35 1 -0.000001659 -0.000001396 0.000000120 36 1 -0.000000400 0.000000917 0.000000059 37 1 0.000001652 -0.000001065 -0.000000148 38 1 0.000001248 -0.000001299 -0.000000111 39 1 0.000000665 -0.000001775 -0.000000089 40 1 -0.000001641 -0.000001011 0.000000078 41 1 -0.000001038 -0.000000514 0.000000048 42 1 -0.000000284 0.000001942 0.000000059 43 1 0.000000727 0.000002068 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002399 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 0.000000235 RMS 0.000000057 Search for a local minimum. Step number 168 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -1.18D-11 DEPred=-3.36D-12 R= 3.52D+00 Trust test= 3.52D+00 RLast= 2.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-9.35756749D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20338 0.79662 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 -0.00000 0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 0.00000 -0.00000 2.49623 R11 2.53272 0.00000 -0.00000 0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 0.00000 0.00000 -0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 0.00000 0.00000 2.86827 R19 2.05247 0.00000 0.00000 -0.00000 0.00000 2.05247 R20 2.06517 0.00000 0.00000 -0.00000 0.00000 2.06517 R21 2.97855 0.00000 -0.00000 -0.00000 -0.00000 2.97855 R22 2.77334 0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 0.00000 -0.00000 2.99718 R26 2.54527 0.00000 -0.00000 0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 -0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 -0.00000 0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 0.00000 -0.00000 2.58413 R35 2.04108 0.00000 0.00000 -0.00000 0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 0.00000 -0.00000 2.78910 R37 2.64673 0.00000 -0.00000 0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 -0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 -0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 0.00000 0.00000 -0.00000 0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 0.00000 -0.00000 0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 -0.00000 0.00000 1.91029 A6 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 0.00000 -0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 -0.00000 0.00000 0.00000 0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 -0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 -0.00000 0.00000 1.87555 A20 1.90564 -0.00000 -0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 -0.00000 0.00000 2.00475 A23 2.00804 -0.00000 0.00000 -0.00000 0.00000 2.00804 A24 2.11435 0.00000 -0.00000 0.00000 -0.00000 2.11434 A25 2.11269 0.00000 -0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 -0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 0.00000 -0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 0.00000 0.00000 -0.00000 0.00000 2.09336 A31 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09810 A32 2.08312 0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 -0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00000 2.11885 A41 2.05895 -0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 0.00000 -0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 0.00000 -0.00000 -0.00000 -0.00000 2.12946 A47 1.92664 -0.00000 0.00000 -0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 -0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 -0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 -0.00000 0.00000 -0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 0.00000 -0.00000 2.24898 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 -0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 -0.00000 0.00000 2.08788 A60 2.07705 -0.00000 0.00000 -0.00000 0.00000 2.07705 A61 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 -0.00000 0.00000 2.07312 A64 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 0.00000 2.09908 A66 2.09549 0.00000 -0.00000 0.00000 -0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 0.00000 -0.00000 0.00000 2.09371 A70 2.08846 0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 -0.00000 0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 0.00000 -0.00000 0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 0.00000 -0.00000 2.10770 A74 2.07990 0.00000 -0.00000 0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 -0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 0.00000 -0.00000 0.00000 -0.00769 D4 3.12291 0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84933 0.00000 -0.00000 -0.00000 -0.00000 -0.84933 D6 1.68033 0.00000 0.00000 -0.00000 -0.00000 1.68033 D7 2.90251 -0.00000 0.00000 -0.00000 -0.00000 2.90251 D8 -0.00796 -0.00000 0.00000 -0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 -0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 0.00000 0.00000 3.11801 D14 0.00550 0.00000 0.00000 -0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 -0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 -0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 -0.00000 0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 -0.00000 0.00000 -0.00000 0.01967 D20 -0.84167 0.00000 0.00000 0.00000 0.00000 -0.84167 D21 -2.99533 0.00000 0.00000 0.00000 0.00000 -2.99532 D22 1.21492 0.00000 0.00000 0.00000 0.00000 1.21492 D23 2.27160 0.00000 0.00000 0.00000 0.00000 2.27161 D24 0.11795 0.00000 0.00000 0.00000 0.00000 0.11795 D25 -1.95499 0.00000 0.00000 0.00000 0.00000 -1.95499 D26 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 -0.00000 -0.00000 -3.13043 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17678 0.00000 -0.00000 0.00000 -0.00000 1.17677 D31 -1.31005 -0.00000 -0.00000 0.00000 -0.00000 -1.31006 D32 -2.61581 0.00000 -0.00000 0.00000 -0.00000 -2.61581 D33 -2.99542 0.00000 -0.00000 0.00000 -0.00000 -2.99542 D34 0.80093 0.00000 -0.00000 0.00000 -0.00000 0.80093 D35 -0.50483 0.00000 -0.00000 0.00000 -0.00000 -0.50483 D36 -0.89807 0.00000 -0.00000 0.00000 -0.00000 -0.89807 D37 2.89829 0.00000 -0.00000 0.00000 -0.00000 2.89829 D38 1.59253 0.00000 -0.00000 0.00000 -0.00000 1.59253 D39 -0.03307 -0.00000 0.00000 0.00000 0.00000 -0.03307 D40 -2.58384 -0.00000 0.00000 -0.00000 0.00000 -2.58384 D41 2.44362 -0.00000 0.00000 0.00000 0.00000 2.44362 D42 -0.10716 -0.00000 0.00000 -0.00000 0.00000 -0.10716 D43 0.08074 0.00000 -0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 0.00000 -0.00000 0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 0.00000 -0.00000 0.00000 -0.00000 0.19780 D47 -2.87880 -0.00000 -0.00000 -0.00000 -0.00000 -2.87880 D48 0.27920 -0.00000 -0.00000 -0.00000 -0.00000 0.27920 D49 -0.25760 -0.00000 -0.00000 -0.00000 -0.00000 -0.25760 D50 2.90040 0.00000 -0.00000 -0.00000 -0.00000 2.90040 D51 2.30481 -0.00000 -0.00000 -0.00000 -0.00000 2.30481 D52 -0.82038 -0.00000 0.00000 -0.00000 -0.00000 -0.82038 D53 0.02712 0.00000 0.00000 0.00000 0.00000 0.02713 D54 3.06911 0.00000 0.00000 0.00000 0.00000 3.06911 D55 -2.54457 0.00000 0.00000 0.00000 0.00000 -2.54457 D56 0.49742 0.00000 0.00000 0.00000 0.00000 0.49742 D57 1.18260 0.00000 0.00000 0.00000 0.00000 1.18261 D58 -2.05859 0.00000 0.00000 0.00000 0.00000 -2.05859 D59 -0.23421 0.00000 0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 0.00000 0.00000 0.00000 0.00000 -2.57215 D61 2.28111 0.00000 0.00000 -0.00000 0.00000 2.28111 D62 -0.05683 0.00000 0.00000 -0.00000 0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D64 -0.20668 0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 -0.00000 0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 -0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 -0.00000 0.00000 -0.00000 0.00000 -2.84724 D68 0.46482 -0.00000 0.00000 0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 -0.00000 -0.00000 2.70798 D73 2.79024 0.00000 -0.00000 -0.00000 -0.00000 2.79024 D74 -0.24871 -0.00000 -0.00000 -0.00000 -0.00000 -0.24871 D75 -0.05480 0.00000 0.00001 0.00000 0.00001 -0.05479 D76 3.07013 0.00000 0.00001 0.00000 0.00001 3.07014 D77 1.28101 0.00000 0.00001 0.00000 0.00001 1.28102 D78 -1.87724 0.00000 0.00001 0.00000 0.00001 -1.87724 D79 -2.67223 0.00000 0.00001 0.00000 0.00001 -2.67223 D80 0.45270 0.00000 0.00001 0.00000 0.00001 0.45270 D81 0.00751 -0.00000 -0.00000 0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13899 D83 -3.12192 0.00000 0.00000 0.00000 0.00000 -3.12192 D84 0.00956 0.00000 0.00000 -0.00000 0.00000 0.00956 D85 -2.95258 0.00000 0.00001 -0.00000 0.00001 -2.95258 D86 0.18958 0.00000 0.00001 -0.00000 0.00001 0.18959 D87 0.19955 0.00000 0.00001 -0.00000 0.00001 0.19956 D88 -2.94147 0.00000 0.00001 -0.00000 0.00001 -2.94146 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 -0.00000 0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12472 0.00000 -0.00000 0.00000 -0.00000 3.12472 D100 -0.01066 -0.00000 -0.00000 0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 0.00000 0.00000 -0.00167 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 -0.00000 0.00000 0.00149 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 0.000009 0.000004 NO Predicted change in Energy=-1.172565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721794 5.243770 7.310619 2 9 0 -1.084179 8.017419 3.886578 3 9 0 3.937966 9.708418 4.055854 4 8 0 3.114105 5.633792 4.849463 5 1 0 3.284151 5.418552 3.910722 6 7 0 5.213046 7.482205 0.928343 7 7 0 4.354776 6.046535 2.436338 8 7 0 4.959650 7.083873 3.063291 9 7 0 2.065427 7.505619 8.473206 10 7 0 -0.534342 9.408719 15.377014 11 6 0 4.530802 6.334512 1.159234 12 6 0 5.460303 7.926988 2.149622 13 6 0 4.959977 7.156859 4.514399 14 6 0 3.561063 6.918546 5.052950 15 6 0 2.448736 8.030805 4.953217 16 6 0 1.090564 7.559621 4.614001 17 6 0 0.150179 8.435679 4.211087 18 6 0 0.392170 9.854493 4.357279 19 6 0 1.681673 10.263474 4.334100 20 6 0 2.691141 9.395235 4.469474 21 6 0 3.116194 7.540182 6.305734 22 6 0 2.334976 6.873598 7.367695 23 6 0 1.062588 5.467383 8.877201 24 6 0 1.343713 6.721205 9.345026 25 6 0 0.941888 7.282065 10.649764 26 6 0 0.408155 6.470609 11.658879 27 6 0 0.024712 7.012443 12.875011 28 6 0 0.177405 8.385442 13.100771 29 6 0 0.716149 9.205944 12.103703 30 6 0 1.093990 8.652876 10.890264 31 6 0 -0.216147 8.951371 14.359654 32 1 0 4.154108 5.693277 0.375761 33 1 0 5.983924 8.833305 2.413907 34 1 0 0.855416 6.507554 4.707204 35 1 0 -0.445398 10.491010 4.637741 36 1 0 3.761019 8.313045 6.711182 37 1 0 0.503648 4.675714 9.354118 38 1 0 0.298272 5.402921 11.505194 39 1 0 -0.386256 6.376964 13.651006 40 1 0 0.835048 10.268804 12.280771 41 1 0 1.511590 9.282066 10.113543 42 1 0 5.357472 8.124372 4.806939 43 1 0 5.603532 6.368732 4.913140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224047 0.000000 3 F 5.952982 5.301893 0.000000 4 O 2.854458 4.922846 4.232155 0.000000 5 H 3.745772 5.083010 4.341830 0.977998 0.000000 6 N 7.611365 6.978012 4.045142 4.816364 4.107783 7 N 5.597825 5.964043 4.025662 2.744594 1.927280 8 N 5.648848 6.170671 2.986177 2.949438 2.509728 9 N 2.566253 5.587407 5.279368 4.211291 5.163080 10 N 9.354341 11.587414 12.176207 11.763952 12.727065 11 C 6.849801 6.465184 4.486101 4.014453 3.156550 12 C 6.914621 6.771664 3.020715 4.248827 3.758904 13 C 4.686639 6.137307 2.786615 2.416453 2.488881 14 C 3.359294 4.913880 2.986577 1.375416 1.905609 15 C 3.722009 3.690445 2.416082 2.489809 2.934038 16 C 3.610175 2.338424 3.610617 2.803387 3.144933 17 C 4.718618 1.343088 3.998912 4.128311 4.360625 18 C 5.634615 2.403332 3.561582 5.046334 5.314183 19 C 5.835983 3.590958 2.340164 4.873542 5.120591 20 C 5.123124 4.060934 1.350458 3.804174 4.059294 21 C 2.868389 4.870647 3.230869 2.398969 3.203998 22 C 1.742294 5.011698 4.644789 2.913014 3.868947 23 C 1.714274 6.001467 7.035592 4.523172 5.440923 24 C 2.542552 6.113058 6.605219 4.952458 5.915561 25 C 3.989084 7.098336 7.638280 6.409276 7.373843 26 C 4.705120 8.064015 8.986043 7.374996 8.331393 27 C 6.080358 9.112164 10.017952 8.709446 9.670724 28 C 6.766174 9.307437 9.884463 9.180407 10.144521 29 C 6.299508 8.495582 8.683344 8.434124 9.384237 30 C 4.982972 7.362054 7.477402 7.048901 7.998229 31 C 8.197001 10.550406 11.135442 10.608517 11.572082 32 H 7.362775 6.720649 5.450794 4.593381 3.650787 33 H 7.418106 7.265845 2.765457 4.940109 4.603234 34 H 3.020849 2.591360 4.491314 2.425979 2.778320 35 H 6.274912 2.662882 4.490537 6.025567 6.337817 36 H 3.733391 5.616202 3.004853 3.326092 4.055622 37 H 2.445906 6.601680 8.074295 5.293800 6.157399 38 H 4.432404 8.172520 9.342234 7.230558 8.160375 39 H 6.777058 9.925837 11.039222 9.501157 10.452922 40 H 7.123180 8.900260 8.808597 9.049959 9.979016 41 H 4.920204 6.863850 6.539470 6.602158 7.519554 42 H 5.271094 6.507947 2.255732 3.352236 3.524674 43 H 4.699078 6.964013 3.829171 2.596428 2.699484 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175146 6.619201 6.149925 0.000000 10 N 15.668695 14.236182 13.682713 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402977 12 C 1.323061 2.200114 1.340256 7.189607 14.597780 13 C 3.609666 2.432576 1.452942 4.916524 12.379613 14 C 4.478743 2.870025 2.437647 3.778854 11.382426 15 C 4.913449 3.728941 3.282254 3.579535 10.929453 16 C 5.530364 4.205560 4.195339 3.980797 11.040921 17 C 6.108858 5.151348 5.125996 4.764331 11.229128 18 C 6.373869 5.821753 5.496601 5.025720 11.067597 19 C 5.639613 5.341307 4.740248 4.988509 11.295453 20 C 4.749662 4.256186 3.530705 4.471246 11.374461 21 C 5.772043 4.328660 3.757657 2.408992 9.955198 22 C 7.079473 5.392764 5.045892 1.301639 8.877445 23 C 9.190764 7.256627 7.183431 2.307229 7.767360 24 C 9.294698 7.566482 7.257184 1.377042 6.865472 25 C 10.620211 8.979684 8.586983 2.459618 5.389694 26 C 11.800623 10.040465 9.745581 3.737153 4.831700 27 C 13.033125 11.342325 10.983104 4.876846 3.509231 28 C 13.203845 11.689785 11.194417 5.074749 2.595180 29 C 12.168896 10.801825 10.209777 4.229913 3.509901 30 C 10.843292 9.428395 8.869421 2.846412 4.832565 31 C 14.561412 13.095682 12.565200 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556622 16.150036 33 H 2.150959 3.228113 2.128696 7.337061 14.521055 34 H 5.849673 4.197010 4.458625 4.079588 11.144193 35 H 7.404764 6.902261 6.580428 5.470612 10.794038 36 H 6.019959 4.874824 4.031711 2.575208 9.733821 37 H 10.052288 8.035298 8.076490 3.350152 7.730073 38 H 11.846865 9.955582 9.788758 4.091103 5.632997 39 H 13.944171 12.180121 11.881841 5.839026 3.491787 40 H 12.482372 11.275146 10.588582 4.862774 3.493093 41 H 10.065196 8.802945 8.150290 2.480565 5.648540 42 H 3.934049 3.307953 2.069108 4.966078 12.169203 43 H 4.155828 2.792446 2.085175 5.146335 12.506305 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612946 1.517824 0.000000 15 C 4.648303 4.115879 2.694935 1.576179 0.000000 16 C 5.027082 5.030183 3.891593 2.589792 1.477062 17 C 5.737471 5.718900 4.986135 3.826821 2.449091 18 C 6.304446 5.854485 5.307239 4.375572 2.812551 19 C 5.799488 4.950672 4.520049 3.903511 2.440595 20 C 4.869298 3.899451 3.187469 2.689089 1.467800 21 C 5.471857 4.787246 2.599106 1.467586 1.586037 22 C 6.607363 6.172972 3.887437 2.619800 2.679883 23 C 8.505730 8.405348 6.089172 4.793031 4.887759 24 C 8.792853 8.376996 6.049968 4.835029 4.714245 25 C 10.190600 9.648026 7.335082 6.190037 5.939853 26 C 11.280837 10.866058 8.499037 7.333470 7.180814 27 C 12.570755 12.058856 9.709662 8.584826 8.346722 28 C 12.874731 12.167451 9.904959 8.852591 8.465657 29 C 11.940608 11.100741 8.933441 7.939701 7.450655 30 C 10.577308 9.797471 7.604972 6.570281 6.121343 31 C 14.269989 13.503938 11.266836 10.247656 9.819883 32 H 1.080236 3.137226 4.463162 4.871250 5.415296 33 H 3.151148 1.079554 2.875935 4.062155 4.426020 34 H 5.111409 5.455364 4.160071 2.758439 2.217991 35 H 7.357925 6.902337 6.352154 5.383924 3.811581 36 H 5.944013 4.883076 2.756832 2.175855 2.211829 37 H 9.280394 9.329736 7.031204 5.733945 5.865827 38 H 11.216999 10.979262 8.583648 7.387448 7.379612 39 H 13.424740 12.994870 10.614520 9.476350 9.296446 40 H 12.362275 11.380565 9.328225 8.420023 7.829794 41 H 9.898655 8.991807 6.910738 5.949468 5.391925 42 H 4.146412 2.666621 1.086123 2.177527 2.913915 43 H 3.904322 3.175800 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781829 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639227 3.739881 4.070973 3.655339 2.644568 22 C 3.098712 4.144588 4.660776 4.595732 3.858133 23 C 4.749012 5.604988 6.334500 6.635172 6.124399 24 C 4.811405 5.542678 5.966619 6.145832 5.721626 25 C 6.043970 6.588945 6.820187 7.023083 6.761758 26 C 7.161141 7.706988 8.047627 8.346260 8.090304 27 C 8.347439 8.780941 8.986881 9.287727 9.134583 28 C 8.575611 8.889868 8.868647 9.090893 9.046427 29 C 7.677643 7.950285 7.780275 7.900464 7.887832 30 C 6.370769 6.749027 6.679546 6.776628 6.657968 31 C 9.930872 10.168262 10.061471 10.287617 10.318189 32 H 5.552587 6.185623 6.878981 6.532081 5.709925 33 H 5.514314 6.117233 6.007265 4.923605 3.922185 34 H 1.082048 2.112145 3.396917 3.863786 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478095 4.393596 4.389313 3.711922 2.709434 37 H 5.579435 6.380678 7.197262 7.603379 7.135737 38 H 7.264133 7.900858 8.421283 8.772876 8.435980 39 H 9.232937 9.676681 9.953518 10.304660 10.143021 40 H 8.135375 8.303565 7.946667 7.991644 8.076173 41 H 5.778325 6.116273 5.891973 5.864643 5.767119 42 H 4.308442 5.250510 5.277286 4.279116 2.972927 43 H 4.677027 5.874029 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093737 4.721155 3.028610 2.508383 1.400587 27 C 7.279504 5.973871 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794514 29 C 6.492413 5.521795 4.950472 3.765377 2.422025 30 C 5.132769 4.136953 3.768392 2.486258 1.400036 31 C 8.829586 7.727410 6.620471 5.705550 4.229765 32 H 6.297054 7.320487 9.048922 9.455298 10.881072 33 H 5.004234 6.457188 8.793358 8.604239 9.780481 34 H 2.955121 3.066154 4.302761 4.668348 5.993444 35 H 4.916759 5.316841 6.744173 6.290538 6.954589 36 H 1.085129 2.129933 4.480062 3.913369 4.952055 37 H 4.931858 3.482863 1.080094 2.211295 2.943436 38 H 6.288319 4.840450 2.737642 2.738092 2.162679 39 H 8.220296 6.865257 5.071065 4.653253 3.404501 40 H 6.953422 6.157558 5.889797 4.632796 3.404734 41 H 4.484231 3.744111 4.035090 2.678957 2.147580 42 H 2.758802 4.154201 6.486343 6.218792 7.371938 43 H 3.081957 4.118639 6.094783 6.157264 7.448084 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914074 13.229639 13.601022 12.716250 11.343647 33 H 11.051744 12.176306 12.170674 11.035419 9.787372 34 H 6.966147 8.225452 8.627754 7.874574 6.549013 35 H 8.135635 8.953996 8.743236 7.664279 6.696454 36 H 6.254276 7.324230 7.326280 6.256819 4.969231 37 H 2.922788 4.252807 5.282606 5.303617 4.304192 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392273 2.144589 1.083313 42 H 8.612767 9.734912 9.782071 8.715185 7.447379 43 H 8.515122 9.743150 10.027326 9.145517 7.828109 31 32 33 34 35 31 C 0.000000 32 H 15.008783 0.000000 33 H 13.459409 4.166778 0.000000 34 H 10.014504 5.505071 6.080290 0.000000 35 H 9.845742 7.895452 7.002114 4.191046 0.000000 36 H 8.644330 6.866969 4.866061 3.964626 5.170748 37 H 6.622291 9.745367 9.771669 5.007314 7.547355 38 H 4.583019 11.782022 11.258138 6.909653 8.579254 39 H 2.675574 14.046866 13.148582 9.030526 9.907967 40 H 2.676266 13.178803 11.221701 8.456142 7.752730 41 H 4.596074 10.709187 8.915579 6.112036 5.939339 42 H 11.090696 5.195540 2.573252 4.784617 6.269203 43 H 11.391897 4.810912 3.530578 4.754607 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591054 2.279942 0.000000 39 H 8.313210 4.706317 2.453945 0.000000 40 H 6.588370 6.321216 4.956457 4.302970 0.000000 41 H 4.192254 4.776102 4.296115 4.955309 2.475528 42 H 2.492068 7.491975 8.824309 10.689311 8.994947 43 H 3.226168 6.971184 8.516675 10.593768 9.603696 41 42 43 41 H 0.000000 42 H 6.655157 0.000000 43 H 7.230193 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257175 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7249827550 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6908391002 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2489 2406. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2150 374. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001342 -0.000000261 -0.000000121 2 9 -0.000000202 -0.000001743 -0.000000037 3 9 -0.000001220 0.000001145 0.000000162 4 8 0.000001142 0.000000623 -0.000000073 5 1 0.000001286 0.000000779 -0.000000081 6 7 0.000000113 0.000002015 0.000000036 7 7 0.000000975 0.000001438 -0.000000049 8 7 0.000000329 0.000001783 0.000000017 9 7 0.000000032 -0.000000133 0.000000003 10 7 -0.000001117 -0.000001939 0.000000065 11 6 0.000000814 0.000001616 -0.000000040 12 6 -0.000000185 0.000002141 0.000000040 13 6 0.000000265 0.000001711 0.000000010 14 6 0.000000429 0.000000925 0.000000015 15 6 -0.000000253 0.000000295 -0.000000002 16 6 0.000000031 -0.000000510 -0.000000007 17 6 -0.000000467 -0.000001013 0.000000031 18 6 -0.000001267 -0.000000950 0.000000063 19 6 -0.000001445 -0.000000178 0.000000113 20 6 -0.000001036 0.000000427 0.000000076 21 6 0.000000048 0.000000553 0.000000026 22 6 0.000000400 0.000000073 -0.000000047 23 6 0.000001184 -0.000000708 -0.000000113 24 6 0.000000479 -0.000000584 -0.000000038 25 6 0.000000132 -0.000000863 -0.000000037 26 6 0.000000551 -0.000001211 -0.000000084 27 6 0.000000245 -0.000001512 -0.000000056 28 6 -0.000000511 -0.000001435 0.000000010 29 6 -0.000000946 -0.000001069 0.000000050 30 6 -0.000000628 -0.000000802 0.000000045 31 6 -0.000000886 -0.000001693 0.000000049 32 1 0.000001169 0.000001435 -0.000000062 33 1 -0.000000676 0.000002410 0.000000100 34 1 0.000000644 -0.000000667 -0.000000060 35 1 -0.000001661 -0.000001384 0.000000083 36 1 -0.000000422 0.000000925 0.000000036 37 1 0.000001652 -0.000001068 -0.000000151 38 1 0.000001187 -0.000001279 -0.000000125 39 1 0.000000614 -0.000001767 -0.000000088 40 1 -0.000001578 -0.000001007 0.000000117 41 1 -0.000000999 -0.000000525 0.000000080 42 1 -0.000000281 0.000001937 0.000000060 43 1 0.000000718 0.000002070 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002410 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 0.000000186 RMS 0.000000041 Search for a local minimum. Step number 169 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 4.55D-11 DEPred=-1.17D-11 R=-3.88D+00 Trust test=-3.88D+00 RLast= 2.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-5.47091664D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57250 0.42750 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 0.00000 0.00000 3.29246 R2 3.23951 0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 0.00000 0.00000 2.86827 R19 2.05247 0.00000 -0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 0.00000 0.00000 0.00000 2.97855 R22 2.77334 -0.00000 -0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 0.00000 -0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99718 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 0.00000 -0.00000 0.00000 0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 -0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 -0.00000 0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 0.00000 -0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 -0.00000 0.00000 -0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 0.00000 0.00000 2.61820 R40 2.04898 0.00000 -0.00000 0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 -0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 0.00000 0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 0.00000 0.00000 2.00039 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 -0.00000 0.00000 0.00000 2.21286 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 0.00000 -0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 -0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 0.00000 -0.00000 0.00000 1.90564 A21 1.97542 0.00000 -0.00000 0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 0.00000 -0.00000 2.00804 A24 2.11434 -0.00000 0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 -0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 0.00000 -0.00000 2.09336 A31 2.09810 0.00000 -0.00000 0.00000 -0.00000 2.09810 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 -0.00000 -0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 -0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12946 -0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 0.00000 -0.00000 0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 0.00000 0.00000 1.99233 A50 2.19525 0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 -0.00000 0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 -0.00000 0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 0.00000 0.00000 2.08788 A60 2.07705 0.00000 -0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 0.00000 0.00000 -0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 -0.00000 0.00000 2.10250 A63 2.07312 -0.00000 -0.00000 0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 0.00000 0.00000 2.09702 A68 2.09245 0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 -0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 -0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 0.00000 0.00000 2.09559 A76 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 -0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84933 0.00000 0.00000 0.00000 0.00000 -0.84933 D6 1.68033 -0.00000 0.00000 0.00000 0.00000 1.68033 D7 2.90251 0.00000 0.00000 0.00000 0.00000 2.90251 D8 -0.00796 0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 -0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11801 0.00000 -0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01967 -0.00000 0.00000 0.00000 0.00000 0.01967 D20 -0.84167 -0.00000 -0.00000 -0.00000 -0.00000 -0.84167 D21 -2.99532 -0.00000 -0.00000 -0.00000 -0.00000 -2.99533 D22 1.21492 -0.00000 -0.00000 -0.00000 -0.00000 1.21491 D23 2.27161 -0.00000 -0.00000 -0.00000 -0.00001 2.27160 D24 0.11795 -0.00000 -0.00000 -0.00000 -0.00001 0.11795 D25 -1.95499 -0.00000 -0.00000 -0.00000 -0.00001 -1.95500 D26 -0.00365 -0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13043 -0.00000 0.00000 0.00000 0.00000 -3.13043 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13483 D30 1.17677 -0.00000 0.00000 -0.00000 -0.00000 1.17677 D31 -1.31006 -0.00000 0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61581 -0.00000 0.00000 -0.00000 -0.00000 -2.61581 D33 -2.99542 -0.00000 0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 -0.00000 0.00000 0.80093 D35 -0.50483 -0.00000 0.00000 -0.00000 0.00000 -0.50483 D36 -0.89807 -0.00000 0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 -0.00000 0.00000 2.89829 D38 1.59253 -0.00000 0.00000 -0.00000 0.00000 1.59253 D39 -0.03307 -0.00000 -0.00000 -0.00000 -0.00000 -0.03307 D40 -2.58384 -0.00000 -0.00000 0.00000 -0.00000 -2.58384 D41 2.44362 0.00000 -0.00000 -0.00000 -0.00000 2.44362 D42 -0.10716 0.00000 -0.00000 0.00000 -0.00000 -0.10716 D43 0.08074 -0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 -0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 0.00000 0.00000 0.00000 0.00000 -2.87880 D48 0.27920 0.00000 0.00000 0.00000 0.00000 0.27920 D49 -0.25760 0.00000 0.00000 0.00000 0.00000 -0.25760 D50 2.90040 -0.00000 0.00000 0.00000 0.00000 2.90040 D51 2.30481 0.00000 0.00000 0.00000 0.00000 2.30481 D52 -0.82038 0.00000 0.00000 0.00000 0.00000 -0.82038 D53 0.02713 -0.00000 -0.00000 -0.00000 -0.00000 0.02712 D54 3.06911 -0.00000 -0.00000 -0.00000 -0.00000 3.06911 D55 -2.54457 -0.00000 -0.00000 -0.00000 -0.00000 -2.54457 D56 0.49742 -0.00000 -0.00000 -0.00000 -0.00000 0.49742 D57 1.18261 -0.00000 -0.00000 -0.00000 -0.00000 1.18260 D58 -2.05859 -0.00000 -0.00000 -0.00000 -0.00000 -2.05860 D59 -0.23421 -0.00000 -0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57215 -0.00000 -0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 -0.00000 0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 0.00000 0.00000 -0.05683 D63 3.12939 -0.00000 -0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 -0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84724 0.00000 -0.00000 -0.00000 -0.00000 -2.84724 D68 0.46482 0.00000 -0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00000 0.00000 2.70798 D73 2.79024 -0.00000 0.00000 0.00000 0.00000 2.79024 D74 -0.24871 -0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05479 -0.00000 -0.00000 0.00000 -0.00000 -0.05479 D76 3.07014 -0.00000 -0.00000 -0.00000 -0.00000 3.07013 D77 1.28102 -0.00000 -0.00000 0.00000 -0.00000 1.28102 D78 -1.87724 -0.00000 -0.00000 -0.00000 -0.00000 -1.87724 D79 -2.67223 -0.00000 -0.00000 0.00000 -0.00000 -2.67223 D80 0.45270 -0.00000 -0.00000 -0.00000 -0.00000 0.45270 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D83 -3.12192 -0.00000 -0.00000 -0.00000 -0.00000 -3.12192 D84 0.00956 0.00000 -0.00000 0.00000 0.00000 0.00956 D85 -2.95258 -0.00000 -0.00000 0.00000 0.00000 -2.95258 D86 0.18959 -0.00000 -0.00000 0.00000 -0.00000 0.18959 D87 0.19956 -0.00000 -0.00000 0.00000 -0.00000 0.19956 D88 -2.94146 -0.00000 -0.00000 0.00000 -0.00000 -2.94147 D89 -3.13207 -0.00000 -0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 -0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 0.00000 0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12472 -0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 0.00000 0.00000 -0.00000 0.00000 -0.00437 D105 0.00335 0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 0.00000 0.00149 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=-4.990288D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721787 5.243773 7.310617 2 9 0 -1.084177 8.017417 3.886563 3 9 0 3.937967 9.708419 4.055858 4 8 0 3.114104 5.633794 4.849465 5 1 0 3.284153 5.418552 3.910724 6 7 0 5.213047 7.482203 0.928346 7 7 0 4.354783 6.046531 2.436342 8 7 0 4.959652 7.083873 3.063294 9 7 0 2.065422 7.505621 8.473206 10 7 0 -0.534327 9.408714 15.377023 11 6 0 4.530808 6.334507 1.159238 12 6 0 5.460301 7.926989 2.149625 13 6 0 4.959976 7.156860 4.514402 14 6 0 3.561061 6.918547 5.052951 15 6 0 2.448733 8.030806 4.953215 16 6 0 1.090562 7.559622 4.613995 17 6 0 0.150179 8.435678 4.211075 18 6 0 0.392169 9.854493 4.357265 19 6 0 1.681672 10.263475 4.334092 20 6 0 2.691139 9.395236 4.469471 21 6 0 3.116189 7.540185 6.305733 22 6 0 2.334970 6.873601 7.367694 23 6 0 1.062582 5.467386 8.877199 24 6 0 1.343708 6.721207 9.345025 25 6 0 0.941886 7.282065 10.649765 26 6 0 0.408154 6.470608 11.658880 27 6 0 0.024715 7.012441 12.875014 28 6 0 0.177410 8.385440 13.100776 29 6 0 0.716154 9.205942 12.103708 30 6 0 1.093990 8.652876 10.890267 31 6 0 -0.216137 8.951367 14.359661 32 1 0 4.154118 5.693270 0.375766 33 1 0 5.983917 8.833309 2.413909 34 1 0 0.855415 6.507554 4.707199 35 1 0 -0.445401 10.491010 4.637722 36 1 0 3.761013 8.313048 6.711182 37 1 0 0.503643 4.675717 9.354117 38 1 0 0.298269 5.402921 11.505193 39 1 0 -0.386252 6.376961 13.651009 40 1 0 0.835055 10.268802 12.280777 41 1 0 1.511590 9.282067 10.113546 42 1 0 5.357470 8.124374 4.806942 43 1 0 5.603530 6.368734 4.913146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224048 0.000000 3 F 5.952980 5.301894 0.000000 4 O 2.854458 4.922845 4.232155 0.000000 5 H 3.745771 5.083010 4.341831 0.977998 0.000000 6 N 7.611362 6.978003 4.045145 4.816363 4.107781 7 N 5.597824 5.964044 4.025667 2.744594 1.927280 8 N 5.648848 6.170668 2.986179 2.949437 2.509727 9 N 2.566253 5.587415 5.279365 4.211291 5.163080 10 N 9.354341 11.587438 12.176206 11.763951 12.727065 11 C 6.849800 6.465180 4.486107 4.014452 3.156549 12 C 6.914620 6.771656 3.020715 4.248825 3.758902 13 C 4.686639 6.137306 2.786614 2.416452 2.488881 14 C 3.359293 4.913880 2.986576 1.375416 1.905609 15 C 3.722008 3.690445 2.416082 2.489809 2.934039 16 C 3.610175 2.338424 3.610618 2.803387 3.144934 17 C 4.718619 1.343088 3.998912 4.128310 4.360625 18 C 5.634617 2.403332 3.561582 5.046334 5.314183 19 C 5.835984 3.590958 2.340164 4.873542 5.120592 20 C 5.123123 4.060934 1.350458 3.804174 4.059295 21 C 2.868389 4.870648 3.230866 2.398968 3.203998 22 C 1.742294 5.011702 4.644787 2.913013 3.868947 23 C 1.714274 6.001474 7.035590 4.523171 5.440922 24 C 2.542552 6.113068 6.605218 4.952457 5.915561 25 C 3.989084 7.098350 7.638279 6.409275 7.373843 26 C 4.705119 8.064030 8.986041 7.374995 8.331393 27 C 6.080358 9.112182 10.017951 8.709445 9.670724 28 C 6.766174 9.307457 9.884462 9.180406 10.144521 29 C 6.299508 8.495602 8.683343 8.434124 9.384238 30 C 4.982972 7.362072 7.477401 7.048901 7.998230 31 C 8.197001 10.550429 11.135442 10.608517 11.572082 32 H 7.362773 6.720646 5.450800 4.593381 3.650786 33 H 7.418103 7.265834 2.765453 4.940107 4.603232 34 H 3.020849 2.591360 4.491315 2.425979 2.778321 35 H 6.274916 2.662881 4.490537 6.025567 6.337817 36 H 3.733392 5.616203 3.004849 3.326092 4.055622 37 H 2.445906 6.601687 8.074294 5.293799 6.157399 38 H 4.432404 8.172532 9.342232 7.230557 8.160374 39 H 6.777058 9.925855 11.039221 9.501156 10.452921 40 H 7.123181 8.900282 8.808597 9.049959 9.979017 41 H 4.920204 6.863867 6.539469 6.602158 7.519556 42 H 5.271094 6.507946 2.255730 3.352236 3.524673 43 H 4.699078 6.964012 3.829170 2.596428 2.699483 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175145 6.619202 6.149925 0.000000 10 N 15.668695 14.236182 13.682712 7.618605 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402978 12 C 1.323061 2.200114 1.340256 7.189605 14.597778 13 C 3.609666 2.432576 1.452942 4.916523 12.379610 14 C 4.478742 2.870026 2.437647 3.778854 11.382425 15 C 4.913447 3.728944 3.282255 3.579537 10.929458 16 C 5.530360 4.205562 4.195338 3.980800 11.040931 17 C 6.108851 5.151349 5.125993 4.764338 11.229146 18 C 6.373861 5.821755 5.496599 5.025728 11.067618 19 C 5.639608 5.341310 4.740247 4.988515 11.295468 20 C 4.749661 4.256189 3.530705 4.471248 11.374467 21 C 5.772042 4.328661 3.757657 2.408992 9.955198 22 C 7.079471 5.392765 5.045892 1.301639 8.877444 23 C 9.190762 7.256627 7.183431 2.307229 7.767360 24 C 9.294696 7.566483 7.257184 1.377042 6.865472 25 C 10.620210 8.979684 8.586982 2.459618 5.389694 26 C 11.800622 10.040464 9.745579 3.737153 4.831700 27 C 13.033124 11.342325 10.983102 4.876846 3.509231 28 C 13.203844 11.689785 11.194416 5.074749 2.595180 29 C 12.168896 10.801827 10.209776 4.229913 3.509901 30 C 10.843291 9.428396 8.869420 2.846412 4.832565 31 C 14.561411 13.095683 12.565199 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556623 16.150038 33 H 2.150959 3.228113 2.128696 7.337059 14.521051 34 H 5.849669 4.197012 4.458624 4.079591 11.144202 35 H 7.404756 6.902263 6.580425 5.470623 10.794066 36 H 6.019958 4.874825 4.031711 2.575207 9.733818 37 H 10.052286 8.035298 8.076489 3.350152 7.730074 38 H 11.846862 9.955581 9.788756 4.091103 5.632997 39 H 13.944169 12.180121 11.881839 5.839026 3.491787 40 H 12.482373 11.275148 10.588582 4.862774 3.493093 41 H 10.065196 8.802948 8.150290 2.480565 5.648540 42 H 3.934049 3.307954 2.069108 4.966077 12.169200 43 H 4.155829 2.792444 2.085175 5.146333 12.506298 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612944 1.517824 0.000000 15 C 4.648304 4.115876 2.694936 1.576179 0.000000 16 C 5.027081 5.030178 3.891593 2.589792 1.477062 17 C 5.737469 5.718893 4.986134 3.826821 2.449091 18 C 6.304444 5.854477 5.307238 4.375572 2.812552 19 C 5.799488 4.950666 4.520049 3.903511 2.440595 20 C 4.869300 3.899447 3.187469 2.689089 1.467800 21 C 5.471857 4.787245 2.599106 1.467586 1.586037 22 C 6.607363 6.172970 3.887437 2.619800 2.679883 23 C 8.505729 8.405346 6.089171 4.793031 4.887760 24 C 8.792852 8.376994 6.049967 4.835028 4.714247 25 C 10.190600 9.648025 7.335080 6.190037 5.939856 26 C 11.280837 10.866055 8.499035 7.333469 7.180816 27 C 12.570754 12.058853 9.709659 8.584825 8.346725 28 C 12.874732 12.167449 9.904956 8.852590 8.465661 29 C 11.940609 11.100740 8.933439 7.939701 7.450660 30 C 10.577310 9.797469 7.604970 6.570281 6.121347 31 C 14.269990 13.503935 11.266833 10.247655 9.819888 32 H 1.080236 3.137226 4.463162 4.871250 5.415298 33 H 3.151148 1.079554 2.875935 4.062152 4.426015 34 H 5.111408 5.455360 4.160071 2.758438 2.217991 35 H 7.357922 6.902328 6.352154 5.383924 3.811581 36 H 5.944013 4.883075 2.756833 2.175855 2.211829 37 H 9.280392 9.329734 7.031203 5.733945 5.865828 38 H 11.216997 10.979260 8.583646 7.387447 7.379614 39 H 13.424739 12.994868 10.614517 9.476349 9.296449 40 H 12.362277 11.380563 9.328223 8.420023 7.829799 41 H 9.898657 8.991806 6.910736 5.949468 5.391930 42 H 4.146412 2.666621 1.086123 2.177527 2.913915 43 H 3.904322 3.175802 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639227 3.739882 4.070975 3.655341 2.644568 22 C 3.098714 4.144591 4.660780 4.595735 3.858133 23 C 4.749015 5.604994 6.334506 6.635177 6.124400 24 C 4.811410 5.542686 5.966629 6.145839 5.721628 25 C 6.043977 6.588957 6.820200 7.023092 6.761761 26 C 7.161147 7.707000 8.047640 8.346269 8.090307 27 C 8.347446 8.780955 8.986897 9.287738 9.134587 28 C 8.575620 8.889884 8.868665 9.090906 9.046433 29 C 7.677653 7.950301 7.780293 7.900477 7.887837 30 C 6.370777 6.749042 6.679562 6.776639 6.657973 31 C 9.930882 10.168280 10.061491 10.287631 10.318194 32 H 5.552587 6.185622 6.878980 6.532082 5.709928 33 H 5.514307 6.117223 6.007254 4.923595 3.922178 34 H 1.082048 2.112145 3.396917 3.863787 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478096 4.393597 4.389315 3.711924 2.709433 37 H 5.579438 6.380683 7.197268 7.603384 7.135738 38 H 7.264138 7.900867 8.421293 8.772883 8.435982 39 H 9.232945 9.676694 9.953534 10.304671 10.143025 40 H 8.135385 8.303583 7.946688 7.991658 8.076179 41 H 5.778333 6.116288 5.891990 5.864655 5.767124 42 H 4.308442 5.250510 5.277285 4.279116 2.972927 43 H 4.677027 5.874028 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093737 4.721155 3.028610 2.508383 1.400587 27 C 7.279503 5.973870 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794514 29 C 6.492413 5.521795 4.950472 3.765377 2.422025 30 C 5.132769 4.136953 3.768392 2.486258 1.400036 31 C 8.829586 7.727410 6.620471 5.705550 4.229765 32 H 6.297055 7.320487 9.048922 9.455298 10.881073 33 H 5.004231 6.457186 8.793355 8.604236 9.780478 34 H 2.955121 3.066154 4.302763 4.668352 5.993449 35 H 4.916763 5.316847 6.744181 6.290551 6.954607 36 H 1.085129 2.129933 4.480062 3.913368 4.952054 37 H 4.931858 3.482862 1.080094 2.211295 2.943436 38 H 6.288319 4.840450 2.737642 2.738092 2.162679 39 H 8.220295 6.865257 5.071065 4.653253 3.404501 40 H 6.953422 6.157559 5.889797 4.632796 3.404734 41 H 4.484231 3.744111 4.035090 2.678957 2.147580 42 H 2.758803 4.154202 6.486343 6.218791 7.371937 43 H 3.081957 4.118638 6.094781 6.157262 7.448081 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914074 13.229640 13.601024 12.716253 11.343649 33 H 11.051740 12.176303 12.170671 11.035415 9.787369 34 H 6.966152 8.225458 8.627762 7.874581 6.549019 35 H 8.135653 8.954018 8.743260 7.664304 6.696476 36 H 6.254275 7.324228 7.326278 6.256817 4.969230 37 H 2.922788 4.252807 5.282606 5.303617 4.304192 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392273 2.144589 1.083313 42 H 8.612765 9.734909 9.782068 8.715183 7.447377 43 H 8.515118 9.743145 10.027321 9.145512 7.828105 31 32 33 34 35 31 C 0.000000 32 H 15.008785 0.000000 33 H 13.459405 4.166778 0.000000 34 H 10.014513 5.505072 6.080284 0.000000 35 H 9.845769 7.895451 7.002103 4.191046 0.000000 36 H 8.644328 6.866969 4.866059 3.964626 5.170752 37 H 6.622292 9.745366 9.771666 5.007316 7.547364 38 H 4.583019 11.782021 11.258135 6.909656 8.579269 39 H 2.675574 14.046866 13.148578 9.030532 9.907988 40 H 2.676266 13.178807 11.221698 8.456150 7.752757 41 H 4.596074 10.709191 8.915576 6.112043 5.939361 42 H 11.090693 5.195540 2.573253 4.784617 6.269204 43 H 11.391890 4.810911 3.530581 4.754607 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591053 2.279942 0.000000 39 H 8.313208 4.706318 2.453945 0.000000 40 H 6.588368 6.321217 4.956457 4.302970 0.000000 41 H 4.192252 4.776102 4.296115 4.955309 2.475528 42 H 2.492068 7.491974 8.824307 10.689308 8.994944 43 H 3.226168 6.971182 8.516671 10.593763 9.603691 41 42 43 41 H 0.000000 42 H 6.655155 0.000000 43 H 7.230189 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257172 0.0643487 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7247435840 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6905999352 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2307 1575. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3311 2713. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 2 cycles NFock= 2 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 0.000001354 -0.000000252 -0.000000105 2 9 -0.000000259 -0.000001729 0.000000006 3 9 -0.000001252 0.000001134 0.000000080 4 8 0.000001138 0.000000622 -0.000000065 5 1 0.000001276 0.000000786 -0.000000101 6 7 0.000000109 0.000002009 0.000000026 7 7 0.000000845 0.000001507 -0.000000039 8 7 0.000000323 0.000001761 -0.000000005 9 7 0.000000028 -0.000000153 -0.000000010 10 7 -0.000001162 -0.000001957 -0.000000053 11 6 0.000000769 0.000001663 -0.000000041 12 6 -0.000000031 0.000002061 0.000000074 13 6 0.000000285 0.000001694 0.000000029 14 6 0.000000417 0.000000958 -0.000000058 15 6 -0.000000250 0.000000196 0.000000003 16 6 0.000000065 -0.000000514 -0.000000049 17 6 -0.000000411 -0.000001081 0.000000037 18 6 -0.000001321 -0.000000894 0.000000124 19 6 -0.000001481 -0.000000129 0.000000141 20 6 -0.000000923 0.000000418 0.000000043 21 6 -0.000000018 0.000000568 0.000000047 22 6 0.000000459 0.000000084 -0.000000038 23 6 0.000001211 -0.000000718 -0.000000079 24 6 0.000000461 -0.000000573 -0.000000034 25 6 0.000000159 -0.000000876 -0.000000008 26 6 0.000000632 -0.000001212 -0.000000094 27 6 0.000000259 -0.000001615 -0.000000101 28 6 -0.000000515 -0.000001461 -0.000000091 29 6 -0.000000953 -0.000001014 -0.000000041 30 6 -0.000000652 -0.000000829 0.000000022 31 6 -0.000000922 -0.000001581 0.000000334 32 1 0.000001140 0.000001455 -0.000000066 33 1 -0.000000643 0.000002395 0.000000091 34 1 0.000000647 -0.000000638 -0.000000069 35 1 -0.000001647 -0.000001393 0.000000138 36 1 -0.000000411 0.000000934 0.000000047 37 1 0.000001638 -0.000001071 -0.000000149 38 1 0.000001213 -0.000001279 -0.000000113 39 1 0.000000604 -0.000001774 -0.000000059 40 1 -0.000001619 -0.000000985 0.000000116 41 1 -0.000001009 -0.000000518 0.000000079 42 1 -0.000000286 0.000001933 0.000000056 43 1 0.000000733 0.000002069 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002395 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 0.000000242 RMS 0.000000064 Search for a local minimum. Step number 170 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -5.91D-12 DEPred=-4.99D-12 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.04017002D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54219 0.45781 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 -0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 -0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 -0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 -0.00000 -0.00000 -0.00000 2.97854 R22 2.77333 0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 -0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99718 R26 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 -0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 -0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 -0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 -0.00000 -0.00000 2.27728 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 -0.00000 0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 -0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 -0.00000 0.00000 0.00000 2.11269 A26 2.02454 -0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 0.00000 -0.00000 0.00000 2.16552 A28 1.95272 0.00000 -0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A30 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09335 A31 2.09810 0.00000 0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 -0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 -0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 -0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00000 2.11885 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 -0.00000 -0.00000 -0.00000 -0.00000 2.12946 A47 1.92664 0.00000 0.00000 -0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 -0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 0.00000 -0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 0.00000 0.00000 2.20792 A58 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 0.00000 0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 0.00000 -0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 0.00000 -0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 0.00000 -0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00000 0.00000 3.13246 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84933 -0.00000 -0.00000 -0.00001 -0.00001 -0.84934 D6 1.68033 0.00000 -0.00000 -0.00001 -0.00001 1.68032 D7 2.90251 -0.00000 -0.00000 -0.00001 -0.00001 2.90251 D8 -0.00796 -0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 0.00000 0.00000 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 -0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 -0.00000 -0.00000 -0.00000 0.01966 D20 -0.84167 0.00000 0.00000 0.00001 0.00001 -0.84166 D21 -2.99533 0.00000 0.00000 0.00001 0.00001 -2.99532 D22 1.21491 0.00000 0.00000 0.00001 0.00001 1.21493 D23 2.27160 0.00000 0.00000 0.00001 0.00001 2.27162 D24 0.11795 0.00000 0.00000 0.00001 0.00002 0.11796 D25 -1.95500 0.00000 0.00000 0.00001 0.00002 -1.95498 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13043 -0.00000 -0.00000 -0.00000 -0.00000 -3.13043 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17677 0.00000 0.00000 0.00000 0.00000 1.17678 D31 -1.31006 0.00000 0.00000 0.00000 0.00000 -1.31005 D32 -2.61581 0.00000 0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 0.00000 -0.00000 0.00000 0.00000 0.80093 D35 -0.50483 0.00000 -0.00000 0.00000 0.00000 -0.50482 D36 -0.89807 0.00000 0.00000 0.00000 0.00000 -0.89807 D37 2.89829 0.00000 -0.00000 0.00000 0.00000 2.89829 D38 1.59253 0.00000 -0.00000 0.00000 0.00000 1.59253 D39 -0.03307 0.00000 0.00000 0.00000 0.00000 -0.03307 D40 -2.58384 0.00000 0.00000 -0.00000 -0.00000 -2.58384 D41 2.44362 0.00000 0.00000 0.00000 0.00000 2.44362 D42 -0.10716 -0.00000 0.00000 -0.00000 -0.00000 -0.10716 D43 0.08074 -0.00000 -0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 0.00000 -0.00000 0.00000 0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 0.00000 0.00000 0.00000 0.00000 0.19780 D47 -2.87880 -0.00000 -0.00000 -0.00000 -0.00001 -2.87880 D48 0.27920 -0.00000 -0.00000 -0.00000 -0.00000 0.27920 D49 -0.25760 -0.00000 -0.00000 -0.00000 -0.00000 -0.25760 D50 2.90040 0.00000 -0.00000 -0.00000 -0.00000 2.90039 D51 2.30481 -0.00000 -0.00000 -0.00001 -0.00001 2.30480 D52 -0.82038 -0.00000 -0.00000 -0.00000 -0.00001 -0.82038 D53 0.02712 0.00000 0.00000 0.00001 0.00001 0.02713 D54 3.06911 0.00000 0.00000 0.00001 0.00001 3.06912 D55 -2.54457 0.00000 0.00000 0.00000 0.00001 -2.54456 D56 0.49742 0.00000 0.00000 0.00000 0.00000 0.49742 D57 1.18260 0.00000 0.00000 0.00001 0.00001 1.18261 D58 -2.05860 0.00000 0.00000 0.00001 0.00001 -2.05859 D59 -0.23421 0.00000 0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 0.00000 0.00000 0.00000 0.00000 -2.57215 D61 2.28111 -0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 -0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D64 -0.20668 0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 -0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 -0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46482 -0.00000 0.00000 0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 -0.00000 -0.00000 2.70798 D73 2.79024 0.00000 -0.00000 -0.00000 -0.00000 2.79024 D74 -0.24871 0.00000 -0.00000 -0.00000 -0.00000 -0.24872 D75 -0.05479 0.00000 0.00000 -0.00000 -0.00000 -0.05479 D76 3.07013 0.00000 0.00000 0.00000 0.00000 3.07014 D77 1.28102 0.00000 0.00000 -0.00000 -0.00000 1.28102 D78 -1.87724 0.00000 0.00000 -0.00000 0.00000 -1.87724 D79 -2.67223 0.00000 0.00000 -0.00000 -0.00000 -2.67223 D80 0.45270 0.00000 0.00000 0.00000 0.00000 0.45270 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D83 -3.12192 0.00000 0.00000 -0.00000 -0.00000 -3.12192 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95258 -0.00000 -0.00000 -0.00001 -0.00001 -2.95259 D86 0.18959 0.00000 0.00000 -0.00001 -0.00001 0.18958 D87 0.19956 0.00000 0.00000 -0.00001 -0.00001 0.19955 D88 -2.94147 0.00000 0.00000 -0.00001 -0.00001 -2.94147 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12472 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00166 D109 0.00090 0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 -0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.355360D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721798 5.243769 7.310620 2 9 0 -1.084181 8.017410 3.886586 3 9 0 3.937961 9.708416 4.055847 4 8 0 3.114110 5.633791 4.849465 5 1 0 3.284151 5.418552 3.910722 6 7 0 5.213048 7.482209 0.928342 7 7 0 4.354769 6.046543 2.436335 8 7 0 4.959650 7.083876 3.063289 9 7 0 2.065432 7.505618 8.473208 10 7 0 -0.534350 9.408725 15.377009 11 6 0 4.530797 6.334520 1.159232 12 6 0 5.460309 7.926988 2.149622 13 6 0 4.959978 7.156861 4.514397 14 6 0 3.561066 6.918546 5.052950 15 6 0 2.448736 8.030801 4.953217 16 6 0 1.090564 7.559615 4.614003 17 6 0 0.150176 8.435672 4.211092 18 6 0 0.392165 9.854486 4.357285 19 6 0 1.681668 10.263469 4.334103 20 6 0 2.691138 9.395231 4.469472 21 6 0 3.116196 7.540182 6.305734 22 6 0 2.334980 6.873597 7.367696 23 6 0 1.062592 5.467383 8.877202 24 6 0 1.343717 6.721205 9.345027 25 6 0 0.941891 7.282065 10.649765 26 6 0 0.408145 6.470612 11.658875 27 6 0 0.024700 7.012447 12.875006 28 6 0 0.177402 8.385445 13.100769 29 6 0 0.716160 9.205943 12.103706 30 6 0 1.094003 8.652875 10.890268 31 6 0 -0.216153 8.951375 14.359651 32 1 0 4.154098 5.693290 0.375758 33 1 0 5.983936 8.833302 2.413907 34 1 0 0.855418 6.507547 4.707205 35 1 0 -0.445403 10.491002 4.637752 36 1 0 3.761019 8.313047 6.711181 37 1 0 0.503652 4.675714 9.354119 38 1 0 0.298253 5.402926 11.505187 39 1 0 -0.386279 6.376970 13.650997 40 1 0 0.835067 10.268803 12.280776 41 1 0 1.511613 9.282063 10.113550 42 1 0 5.357473 8.124374 4.806937 43 1 0 5.603535 6.368735 4.913138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224041 0.000000 3 F 5.952982 5.301892 0.000000 4 O 2.854458 4.922847 4.232154 0.000000 5 H 3.745771 5.083008 4.341827 0.977998 0.000000 6 N 7.611367 6.978019 4.045137 4.816367 4.107787 7 N 5.597824 5.964036 4.025651 2.744594 1.927281 8 N 5.648849 6.170673 2.986173 2.949439 2.509730 9 N 2.566253 5.587405 5.279370 4.211291 5.163080 10 N 9.354341 11.587402 12.176210 11.763952 12.727064 11 C 6.849802 6.465181 4.486091 4.014455 3.156552 12 C 6.914624 6.771674 3.020716 4.248830 3.758908 13 C 4.686640 6.137309 2.786615 2.416452 2.488883 14 C 3.359294 4.913881 2.986577 1.375416 1.905609 15 C 3.722007 3.690445 2.416082 2.489808 2.934034 16 C 3.610172 2.338424 3.610616 2.803387 3.144929 17 C 4.718613 1.343088 3.998911 4.128312 4.360622 18 C 5.634609 2.403332 3.561582 5.046335 5.314180 19 C 5.835978 3.590957 2.340164 4.873541 5.120588 20 C 5.123122 4.060934 1.350458 3.804173 4.059291 21 C 2.868389 4.870646 3.230871 2.398969 3.203998 22 C 1.742294 5.011696 4.644791 2.913014 3.868946 23 C 1.714274 6.001459 7.035593 4.523172 5.440922 24 C 2.542552 6.113053 6.605221 4.952458 5.915560 25 C 3.989084 7.098329 7.638282 6.409276 7.373842 26 C 4.705120 8.064000 8.986045 7.374997 8.331393 27 C 6.080358 9.112148 10.017954 8.709446 9.670724 28 C 6.766174 9.307427 9.884466 9.180407 10.144520 29 C 6.299508 8.495581 8.683346 8.434124 9.384236 30 C 4.982972 7.362056 7.477404 7.048901 7.998228 31 C 8.197001 10.550395 11.135445 10.608518 11.572081 32 H 7.362775 6.720641 5.450781 4.593383 3.650789 33 H 7.418110 7.265861 2.765467 4.940112 4.603239 34 H 3.020847 2.591360 4.491313 2.425979 2.778315 35 H 6.274905 2.662882 4.490537 6.025566 6.337814 36 H 3.733392 5.616200 3.004856 3.326092 4.055622 37 H 2.445906 6.601671 8.074296 5.293799 6.157398 38 H 4.432404 8.172499 9.342237 7.230559 8.160376 39 H 6.777058 9.925816 11.039224 9.501158 10.452922 40 H 7.123180 8.900264 8.808600 9.049958 9.979015 41 H 4.920204 6.863860 6.539472 6.602157 7.519553 42 H 5.271095 6.507949 2.255735 3.352236 3.524675 43 H 4.699080 6.964014 3.829172 2.596427 2.699486 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175147 6.619199 6.149925 0.000000 10 N 15.668696 14.236179 13.682714 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402975 12 C 1.323061 2.200114 1.340256 7.189609 14.597783 13 C 3.609666 2.432576 1.452942 4.916524 12.379615 14 C 4.478744 2.870022 2.437647 3.778854 11.382426 15 C 4.913450 3.728932 3.282253 3.579536 10.929452 16 C 5.530367 4.205551 4.195339 3.980797 11.040917 17 C 6.108863 5.151339 5.125996 4.764329 11.229119 18 C 6.373874 5.821745 5.496601 5.025716 11.067585 19 C 5.639615 5.341297 4.740247 4.988507 11.295446 20 C 4.749662 4.256175 3.530702 4.471246 11.374459 21 C 5.772044 4.328656 3.757657 2.408992 9.955198 22 C 7.079475 5.392762 5.045892 1.301639 8.877445 23 C 9.190766 7.256626 7.183432 2.307229 7.767360 24 C 9.294699 7.566480 7.257185 1.377042 6.865472 25 C 10.620212 8.979681 8.586983 2.459618 5.389695 26 C 11.800625 10.040464 9.745583 3.737153 4.831700 27 C 13.033127 11.342324 10.983106 4.876847 3.509231 28 C 13.203846 11.689782 11.194417 5.074749 2.595180 29 C 12.168896 10.801821 10.209775 4.229912 3.509902 30 C 10.843291 9.428390 8.869418 2.846411 4.832565 31 C 14.561412 13.095680 12.565201 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556620 16.150032 33 H 2.150959 3.228113 2.128696 7.337066 14.521060 34 H 5.849676 4.197002 4.458624 4.079590 11.144192 35 H 7.404770 6.902253 6.580428 5.470606 10.794021 36 H 6.019959 4.874822 4.031710 2.575208 9.733822 37 H 10.052291 8.035298 8.076491 3.350152 7.730074 38 H 11.846868 9.955584 9.788762 4.091105 5.632997 39 H 13.944173 12.180121 11.881845 5.839027 3.491787 40 H 12.482371 11.275140 10.588579 4.862773 3.493093 41 H 10.065194 8.802940 8.150286 2.480563 5.648541 42 H 3.934048 3.307953 2.069108 4.966078 12.169205 43 H 4.155827 2.792450 2.085175 5.146336 12.506310 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054936 3.612948 1.517824 0.000000 15 C 4.648298 4.115883 2.694935 1.576178 0.000000 16 C 5.027077 5.030190 3.891594 2.589792 1.477062 17 C 5.737467 5.718910 4.986136 3.826821 2.449091 18 C 6.304441 5.854495 5.307239 4.375572 2.812551 19 C 5.799481 4.950679 4.520049 3.903510 2.440594 20 C 4.869291 3.899455 3.187469 2.689088 1.467800 21 C 5.471855 4.787249 2.599107 1.467586 1.586037 22 C 6.607363 6.172974 3.887437 2.619801 2.679883 23 C 8.505730 8.405350 6.089173 4.793032 4.887757 24 C 8.792852 8.376998 6.049969 4.835029 4.714245 25 C 10.190599 9.648029 7.335083 6.190037 5.939852 26 C 11.280837 10.866061 8.499041 7.333471 7.180812 27 C 12.570754 12.058860 9.709666 8.584827 8.346720 28 C 12.874729 12.167453 9.904960 8.852591 8.465656 29 C 11.940605 11.100742 8.933440 7.939700 7.450656 30 C 10.577306 9.797471 7.604969 6.570280 6.121344 31 C 14.269987 13.503940 11.266838 10.247656 9.819882 32 H 1.080236 3.137226 4.463162 4.871248 5.415288 33 H 3.151148 1.079554 2.875935 4.062159 4.426030 34 H 5.111405 5.455370 4.160072 2.758439 2.217991 35 H 7.357921 6.902346 6.352154 5.383922 3.811580 36 H 5.944011 4.883078 2.756833 2.175855 2.211829 37 H 9.280394 9.329738 7.031205 5.733946 5.865825 38 H 11.217000 10.979268 8.583654 7.387450 7.379609 39 H 13.424740 12.994875 10.614526 9.476352 9.296443 40 H 12.362271 11.380564 9.328221 8.420021 7.829796 41 H 9.898651 8.991806 6.910732 5.949466 5.391929 42 H 4.146411 2.666620 1.086123 2.177527 2.913915 43 H 3.904324 3.175797 1.092841 2.119793 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781829 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338353 0.000000 21 C 2.639227 3.739880 4.070970 3.655337 2.644568 22 C 3.098712 4.144586 4.660773 4.595730 3.858133 23 C 4.749009 5.604982 6.334492 6.635167 6.124397 24 C 4.811404 5.542673 5.966613 6.145828 5.721625 25 C 6.043969 6.588939 6.820179 7.023077 6.761757 26 C 7.161135 7.706976 8.047613 8.346251 8.090301 27 C 8.347432 8.780929 8.986867 9.287718 9.134580 28 C 8.575608 8.889860 8.868636 9.090887 9.046426 29 C 7.677645 7.950284 7.780271 7.900461 7.887832 30 C 6.370772 6.749028 6.679544 6.776626 6.657969 31 C 9.930869 10.168254 10.061460 10.287610 10.318187 32 H 5.552578 6.185615 6.878972 6.532070 5.709914 33 H 5.514326 6.117249 6.007282 4.923620 3.922197 34 H 1.082048 2.112145 3.396917 3.863786 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478095 4.393594 4.389309 3.711919 2.709433 37 H 5.579431 6.380670 7.197253 7.603373 7.135735 38 H 7.264124 7.900842 8.421265 8.772865 8.435976 39 H 9.232929 9.676664 9.953500 10.304649 10.143017 40 H 8.135378 8.303568 7.946667 7.991643 8.076174 41 H 5.778333 6.116281 5.891979 5.864647 5.767122 42 H 4.308444 5.250512 5.277287 4.279117 2.972928 43 H 4.677027 5.874029 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093738 4.721156 3.028609 2.508383 1.400587 27 C 7.279505 5.973871 4.409861 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794515 29 C 6.492412 5.521794 4.950472 3.765377 2.422025 30 C 5.132768 4.136952 3.768392 2.486258 1.400036 31 C 8.829586 7.727411 6.620471 5.705550 4.229766 32 H 6.297052 7.320485 9.048922 9.455296 10.881070 33 H 5.004238 6.457193 8.793362 8.604243 9.780486 34 H 2.955122 3.066155 4.302759 4.668349 5.993444 35 H 4.916756 5.316836 6.744163 6.290529 6.954578 36 H 1.085129 2.129933 4.480063 3.913369 4.952055 37 H 4.931858 3.482863 1.080094 2.211295 2.943436 38 H 6.288321 4.840451 2.737640 2.738092 2.162679 39 H 8.220297 6.865258 5.071064 4.653253 3.404501 40 H 6.953420 6.157558 5.889797 4.632796 3.404734 41 H 4.484228 3.744109 4.035091 2.678957 2.147580 42 H 2.758802 4.154201 6.486344 6.218792 7.371939 43 H 3.081958 4.118640 6.094785 6.157266 7.448086 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453900 1.435251 2.454241 3.720514 32 H 11.914072 13.229637 13.601018 12.716246 11.343643 33 H 11.051750 12.176312 12.170679 11.035421 9.787374 34 H 6.966142 8.225448 8.627753 7.874577 6.549017 35 H 8.135616 8.953976 8.743221 7.664273 6.696450 36 H 6.254279 7.324232 7.326281 6.256817 4.969228 37 H 2.922786 4.252806 5.282606 5.303618 4.304193 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612771 9.734915 9.782072 8.715182 7.447375 43 H 8.515129 9.743157 10.027330 9.145516 7.828107 31 32 33 34 35 31 C 0.000000 32 H 15.008779 0.000000 33 H 13.459414 4.166778 0.000000 34 H 10.014503 5.505064 6.080299 0.000000 35 H 9.845726 7.895444 7.002131 4.191046 0.000000 36 H 8.644331 6.866966 4.866064 3.964627 5.170743 37 H 6.622292 9.745367 9.771673 5.007311 7.547344 38 H 4.583020 11.782022 11.258146 6.909645 8.579232 39 H 2.675574 14.046864 13.148589 9.030519 9.907943 40 H 2.676266 13.178798 11.221702 8.456148 7.752728 41 H 4.596075 10.709183 8.915579 6.112045 5.939345 42 H 11.090697 5.195540 2.573252 4.784618 6.269203 43 H 11.391901 4.810915 3.530573 4.754607 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552095 0.000000 38 H 6.591059 2.279939 0.000000 39 H 8.313214 4.706316 2.453945 0.000000 40 H 6.588366 6.321218 4.956457 4.302971 0.000000 41 H 4.192247 4.776104 4.296115 4.955309 2.475528 42 H 2.492068 7.491975 8.824315 10.689317 8.994942 43 H 3.226170 6.971187 8.516685 10.593778 9.603692 41 42 43 41 H 0.000000 42 H 6.655150 0.000000 43 H 7.230186 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257178 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7252697652 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6911261027 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000022 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2684. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2024 750. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2684. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2500 1723. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001351 -0.000000353 -0.000000096 2 9 -0.000000156 -0.000001714 -0.000000003 3 9 -0.000001142 0.000001149 0.000000100 4 8 0.000001175 0.000000656 -0.000000139 5 1 0.000001265 0.000000776 -0.000000046 6 7 0.000000216 0.000002021 0.000000003 7 7 0.000000970 0.000001476 -0.000000071 8 7 0.000000458 0.000001772 0.000000065 9 7 -0.000000008 -0.000000071 -0.000000000 10 7 -0.000001148 -0.000001891 0.000000150 11 6 0.000000723 0.000001601 -0.000000011 12 6 -0.000000315 0.000002161 -0.000000012 13 6 0.000000276 0.000001765 -0.000000036 14 6 0.000000326 0.000000757 0.000000054 15 6 -0.000000186 0.000000346 -0.000000035 16 6 0.000000013 -0.000000487 0.000000016 17 6 -0.000000545 -0.000001068 -0.000000010 18 6 -0.000001262 -0.000000865 0.000000061 19 6 -0.000001547 -0.000000122 0.000000078 20 6 -0.000001064 0.000000350 0.000000207 21 6 0.000000191 0.000000600 -0.000000024 22 6 0.000000290 0.000000074 -0.000000014 23 6 0.000001201 -0.000000724 -0.000000169 24 6 0.000000504 -0.000000580 -0.000000051 25 6 0.000000118 -0.000000867 -0.000000047 26 6 0.000000573 -0.000001246 -0.000000059 27 6 0.000000265 -0.000001415 0.000000026 28 6 -0.000000533 -0.000001396 0.000000071 29 6 -0.000001035 -0.000001071 0.000000123 30 6 -0.000000655 -0.000000777 0.000000058 31 6 -0.000000807 -0.000001836 -0.000000212 32 1 0.000001178 0.000001431 -0.000000054 33 1 -0.000000662 0.000002380 0.000000122 34 1 0.000000656 -0.000000662 -0.000000067 35 1 -0.000001634 -0.000001425 0.000000099 36 1 -0.000000412 0.000000907 0.000000062 37 1 0.000001675 -0.000001053 -0.000000156 38 1 0.000001227 -0.000001270 -0.000000103 39 1 0.000000657 -0.000001766 -0.000000100 40 1 -0.000001601 -0.000001032 0.000000094 41 1 -0.000001016 -0.000000522 0.000000061 42 1 -0.000000282 0.000001918 0.000000064 43 1 0.000000706 0.000002071 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002380 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 0.000000180 RMS 0.000000034 Search for a local minimum. Step number 171 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -3.00D-11 DEPred=-1.36D-11 R= 2.21D+00 Trust test= 2.21D+00 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-2.10238432D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38950854D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97854 0.00000 0.00000 0.00000 0.00000 2.97855 R22 2.77334 -0.00000 0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99718 0.00000 0.00000 -0.00000 -0.00000 2.99718 R26 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27728 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 -0.00000 0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92440 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 0.00000 0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 -0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 0.00000 0.00000 0.00000 0.00000 2.09810 A32 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 0.00000 0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 -0.00000 0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 0.00000 0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 -0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 -0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 0.00000 0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 -0.00000 0.00000 0.00000 0.00000 2.07705 A61 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D2 3.13246 -0.00000 0.00000 -0.00001 -0.00001 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 0.00000 -0.00000 -0.00000 3.12291 D5 -0.84934 0.00000 0.00000 0.00001 0.00001 -0.84933 D6 1.68032 -0.00000 0.00000 0.00001 0.00001 1.68033 D7 2.90251 0.00000 0.00000 0.00001 0.00001 2.90252 D8 -0.00796 -0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11802 0.00000 0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01966 0.00000 0.00000 0.00000 0.00000 0.01967 D20 -0.84166 -0.00000 0.00000 -0.00001 -0.00001 -0.84167 D21 -2.99532 -0.00000 0.00000 -0.00001 -0.00001 -2.99533 D22 1.21493 -0.00000 0.00000 -0.00001 -0.00001 1.21492 D23 2.27162 -0.00000 0.00000 -0.00001 -0.00001 2.27161 D24 0.11796 -0.00000 0.00000 -0.00001 -0.00001 0.11795 D25 -1.95498 -0.00000 0.00000 -0.00001 -0.00001 -1.95499 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 0.00001 0.00001 -3.13042 D28 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D30 1.17678 -0.00000 0.00000 -0.00001 -0.00001 1.17677 D31 -1.31005 -0.00000 0.00000 -0.00001 -0.00001 -1.31006 D32 -2.61581 -0.00000 0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 -0.00000 0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 -0.00001 -0.00001 0.80093 D35 -0.50482 0.00000 0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89807 -0.00000 0.00000 -0.00001 -0.00001 -0.89807 D37 2.89829 -0.00000 0.00000 -0.00001 -0.00001 2.89828 D38 1.59253 -0.00000 0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 -0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 -0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 -0.00000 0.00000 0.00000 0.00000 2.44362 D42 -0.10716 -0.00000 0.00000 0.00000 0.00000 -0.10715 D43 0.08074 0.00000 0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 -0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 0.00000 0.00000 0.00000 0.00000 -2.87880 D48 0.27920 -0.00000 0.00000 0.00000 0.00000 0.27920 D49 -0.25760 0.00000 0.00000 0.00000 0.00000 -0.25760 D50 2.90039 0.00000 0.00000 0.00000 0.00000 2.90040 D51 2.30480 0.00000 0.00000 0.00001 0.00001 2.30481 D52 -0.82038 0.00000 0.00000 0.00000 0.00000 -0.82038 D53 0.02713 0.00000 0.00000 -0.00000 -0.00000 0.02712 D54 3.06912 -0.00000 0.00000 -0.00001 -0.00001 3.06911 D55 -2.54456 -0.00000 0.00000 -0.00000 -0.00000 -2.54457 D56 0.49742 -0.00000 0.00000 -0.00001 -0.00001 0.49742 D57 1.18261 -0.00000 0.00000 -0.00000 -0.00000 1.18261 D58 -2.05859 -0.00000 0.00000 -0.00001 -0.00001 -2.05859 D59 -0.23421 0.00000 0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57215 0.00000 0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 0.00000 0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 0.00000 0.00000 0.00000 -0.05683 D63 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 0.00000 -0.00000 -0.00000 -2.84724 D68 0.46482 0.00000 0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 -0.00000 0.00000 0.00000 0.00000 2.70798 D73 2.79024 -0.00000 0.00000 0.00000 0.00000 2.79024 D74 -0.24872 0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05479 0.00000 0.00000 0.00002 0.00002 -0.05477 D76 3.07014 -0.00000 0.00000 0.00002 0.00002 3.07015 D77 1.28102 0.00000 0.00000 0.00002 0.00002 1.28104 D78 -1.87724 -0.00000 0.00000 0.00002 0.00002 -1.87722 D79 -2.67223 0.00000 0.00000 0.00002 0.00002 -2.67221 D80 0.45270 -0.00000 0.00000 0.00001 0.00001 0.45272 D81 0.00751 0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12192 -0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95259 0.00000 0.00000 0.00003 0.00003 -2.95256 D86 0.18958 0.00000 0.00000 0.00003 0.00003 0.18960 D87 0.19955 0.00000 0.00000 0.00003 0.00003 0.19958 D88 -2.94147 0.00000 0.00000 0.00003 0.00003 -2.94145 D89 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12472 -0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 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 0.000024 0.000004 NO Predicted change in Energy=-7.990890D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721810 5.243762 7.310624 2 9 0 -1.084178 8.017443 3.886602 3 9 0 3.937977 9.708415 4.055858 4 8 0 3.114099 5.633792 4.849458 5 1 0 3.284143 5.418553 3.910716 6 7 0 5.213037 7.482200 0.928337 7 7 0 4.354770 6.046530 2.436332 8 7 0 4.959647 7.083867 3.063285 9 7 0 2.065429 7.505617 8.473204 10 7 0 -0.534364 9.408724 15.377001 11 6 0 4.530792 6.334508 1.159228 12 6 0 5.460297 7.926982 2.149615 13 6 0 4.959977 7.156851 4.514393 14 6 0 3.561064 6.918541 5.052948 15 6 0 2.448742 8.030808 4.953223 16 6 0 1.090566 7.559632 4.614014 17 6 0 0.150184 8.435695 4.211105 18 6 0 0.392183 9.854508 4.357298 19 6 0 1.681689 10.263483 4.334115 20 6 0 2.691152 9.395238 4.469483 21 6 0 3.116204 7.540176 6.305735 22 6 0 2.334983 6.873593 7.367696 23 6 0 1.062601 5.467377 8.877204 24 6 0 1.343718 6.721202 9.345025 25 6 0 0.941886 7.282063 10.649761 26 6 0 0.408177 6.470604 11.658885 27 6 0 0.024728 7.012440 12.875015 28 6 0 0.177392 8.385444 13.100763 29 6 0 0.716114 9.205949 12.103686 30 6 0 1.093961 8.652880 10.890250 31 6 0 -0.216165 8.951374 14.359644 32 1 0 4.154095 5.693275 0.375756 33 1 0 5.983920 8.833298 2.413900 34 1 0 0.855413 6.507566 4.707216 35 1 0 -0.445381 10.491029 4.637764 36 1 0 3.761035 8.313033 6.711184 37 1 0 0.503663 4.675707 9.354123 38 1 0 0.298317 5.402913 11.505209 39 1 0 -0.386222 6.376958 13.651017 40 1 0 0.834992 10.268814 12.280745 41 1 0 1.511545 9.282072 10.113521 42 1 0 5.357476 8.124362 4.806933 43 1 0 5.603531 6.368721 4.913132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224060 0.000000 3 F 5.952984 5.301894 0.000000 4 O 2.854458 4.922846 4.232155 0.000000 5 H 3.745772 5.083014 4.341830 0.977998 0.000000 6 N 7.611364 6.978017 4.045146 4.816362 4.107780 7 N 5.597824 5.964053 4.025666 2.744593 1.927279 8 N 5.648846 6.170675 2.986179 2.949437 2.509726 9 N 2.566254 5.587388 5.279366 4.211292 5.163081 10 N 9.354340 11.587374 12.176203 11.763952 12.727064 11 C 6.849801 6.465193 4.486106 4.014451 3.156547 12 C 6.914619 6.771666 3.020716 4.248825 3.758901 13 C 4.686635 6.137308 2.786614 2.416453 2.488881 14 C 3.359292 4.913880 2.986578 1.375416 1.905609 15 C 3.722015 3.690445 2.416082 2.489810 2.934041 16 C 3.610185 2.338424 3.610617 2.803388 3.144937 17 C 4.718630 1.343088 3.998912 4.128311 4.360629 18 C 5.634627 2.403332 3.561582 5.046335 5.314186 19 C 5.835993 3.590958 2.340164 4.873543 5.120593 20 C 5.123130 4.060934 1.350459 3.804174 4.059296 21 C 2.868389 4.870646 3.230869 2.398969 3.203999 22 C 1.742294 5.011693 4.644790 2.913014 3.868948 23 C 1.714274 6.001467 7.035593 4.523172 5.440923 24 C 2.542553 6.113043 6.605218 4.952458 5.915561 25 C 3.989084 7.098312 7.638278 6.409277 7.373844 26 C 4.705120 8.064008 8.986041 7.374997 8.331394 27 C 6.080358 9.112149 10.017950 8.709446 9.670725 28 C 6.766174 9.307403 9.884460 9.180407 10.144521 29 C 6.299508 8.495532 8.683341 8.434125 9.384237 30 C 4.982971 7.362007 7.477398 7.048902 7.998229 31 C 8.197001 10.550369 11.135439 10.608518 11.572082 32 H 7.362775 6.720662 5.450799 4.593380 3.650785 33 H 7.418103 7.265843 2.765455 4.940107 4.603231 34 H 3.020857 2.591360 4.491314 2.425979 2.778325 35 H 6.274927 2.662881 4.490537 6.025568 6.337820 36 H 3.733389 5.616202 3.004855 3.326092 4.055622 37 H 2.445906 6.601683 8.074297 5.293799 6.157400 38 H 4.432405 8.172530 9.342233 7.230558 8.160376 39 H 6.777058 9.925832 11.039220 9.501157 10.452923 40 H 7.123180 8.900197 8.808593 9.049960 9.979016 41 H 4.920203 6.863788 6.539466 6.602158 7.519553 42 H 5.271090 6.507945 2.255730 3.352236 3.524673 43 H 4.699069 6.964014 3.829170 2.596429 2.699485 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175146 6.619203 6.149927 0.000000 10 N 15.668696 14.236183 13.682717 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402976 12 C 1.323061 2.200113 1.340256 7.189608 14.597783 13 C 3.609666 2.432576 1.452942 4.916527 12.379620 14 C 4.478743 2.870026 2.437647 3.778854 11.382426 15 C 4.913452 3.728947 3.282256 3.579528 10.929443 16 C 5.530369 4.205568 4.195343 3.980783 11.040899 17 C 6.108863 5.151357 5.125999 4.764316 11.229098 18 C 6.373873 5.821761 5.496604 5.025707 11.067569 19 C 5.639617 5.341314 4.740251 4.988501 11.295435 20 C 4.749666 4.256192 3.530708 4.471239 11.374449 21 C 5.772043 4.328661 3.757657 2.408992 9.955199 22 C 7.079473 5.392765 5.045892 1.301639 8.877444 23 C 9.190763 7.256626 7.183430 2.307229 7.767360 24 C 9.294697 7.566482 7.257185 1.377042 6.865472 25 C 10.620210 8.979684 8.586984 2.459618 5.389694 26 C 11.800622 10.040464 9.745579 3.737151 4.831700 27 C 13.033125 11.342325 10.983104 4.876845 3.509231 28 C 13.203845 11.689785 11.194420 5.074749 2.595180 29 C 12.168897 10.801827 10.209782 4.229914 3.509901 30 C 10.843292 9.428396 8.869426 2.846414 4.832565 31 C 14.561412 13.095683 12.565203 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556622 16.150033 33 H 2.150959 3.228113 2.128696 7.337062 14.521058 34 H 5.849677 4.197018 4.458628 4.079573 11.144170 35 H 7.404768 6.902269 6.580430 5.470599 10.794004 36 H 6.019960 4.874825 4.031711 2.575212 9.733826 37 H 10.052287 8.035297 8.076489 3.350152 7.730072 38 H 11.846862 9.955581 9.788753 4.091101 5.632997 39 H 13.944169 12.180121 11.881839 5.839025 3.491787 40 H 12.482374 11.275148 10.588590 4.862776 3.493093 41 H 10.065197 8.802948 8.150297 2.480568 5.648540 42 H 3.934049 3.307953 2.069108 4.966082 12.169212 43 H 4.155829 2.792445 2.085175 5.146340 12.506316 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612946 1.517824 0.000000 15 C 4.648308 4.115879 2.694935 1.576179 0.000000 16 C 5.027090 5.030185 3.891594 2.589792 1.477062 17 C 5.737480 5.718902 4.986135 3.826821 2.449091 18 C 6.304454 5.854486 5.307239 4.375573 2.812552 19 C 5.799495 4.950672 4.520049 3.903512 2.440595 20 C 4.869305 3.899452 3.187469 2.689089 1.467800 21 C 5.471858 4.787246 2.599105 1.467586 1.586037 22 C 6.607364 6.172972 3.887437 2.619800 2.679881 23 C 8.505729 8.405346 6.089170 4.793030 4.887760 24 C 8.792852 8.376996 6.049970 4.835028 4.714241 25 C 10.190599 9.648027 7.335085 6.190037 5.939846 26 C 11.280837 10.866056 8.499035 7.333468 7.180811 27 C 12.570754 12.058855 9.709662 8.584825 8.346718 28 C 12.874730 12.167453 9.904964 8.852591 8.465648 29 C 11.940607 11.100745 8.933451 7.939703 7.450642 30 C 10.577308 9.797475 7.604981 6.570283 6.121331 31 C 14.269988 13.503940 11.266842 10.247656 9.819874 32 H 1.080236 3.137226 4.463162 4.871251 5.415302 33 H 3.151148 1.079554 2.875935 4.062154 4.426018 34 H 5.111416 5.455366 4.160072 2.758438 2.217991 35 H 7.357933 6.902337 6.352154 5.383925 3.811581 36 H 5.944014 4.883077 2.756831 2.175855 2.211830 37 H 9.280393 9.329734 7.031202 5.733944 5.865829 38 H 11.216998 10.979258 8.583641 7.387444 7.379613 39 H 13.424739 12.994868 10.614518 9.476348 9.296443 40 H 12.362274 11.380571 9.328239 8.420026 7.829778 41 H 9.898654 8.991813 6.910752 5.949472 5.391908 42 H 4.146412 2.666621 1.086123 2.177527 2.913913 43 H 3.904322 3.175801 1.092841 2.119793 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639225 3.739881 4.070974 3.655341 2.644569 22 C 3.098708 4.144584 4.660775 4.595733 3.858132 23 C 4.749011 5.604989 6.334504 6.635176 6.124400 24 C 4.811395 5.542666 5.966611 6.145828 5.721622 25 C 6.043955 6.588926 6.820172 7.023073 6.761751 26 C 7.161135 7.706982 8.047623 8.346258 8.090301 27 C 8.347429 8.780930 8.986873 9.287722 9.134578 28 C 8.575591 8.889842 8.868623 9.090878 9.046418 29 C 7.677615 7.950246 7.780237 7.900440 7.887818 30 C 6.370741 6.748990 6.679511 6.776605 6.657955 31 C 9.930851 10.168234 10.061444 10.287600 10.318178 32 H 5.552597 6.185635 6.878991 6.532090 5.709933 33 H 5.514312 6.117231 6.007262 4.923601 3.922183 34 H 1.082048 2.112145 3.396917 3.863787 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478095 4.393597 4.389316 3.711926 2.709436 37 H 5.579437 6.380682 7.197268 7.603385 7.135740 38 H 7.264136 7.900866 8.421292 8.772882 8.435981 39 H 9.232933 9.676677 9.953516 10.304659 10.143018 40 H 8.135339 8.303516 7.946618 7.991611 8.076155 41 H 5.778287 6.116222 5.891923 5.864610 5.767101 42 H 4.308441 5.250508 5.277283 4.279114 2.972925 43 H 4.677028 5.874029 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539610 1.475930 0.000000 26 C 6.093735 4.721154 3.028611 2.508383 1.400587 27 C 7.279503 5.973870 4.409862 3.779600 2.421906 28 C 7.451409 6.309433 5.209334 4.270314 2.794514 29 C 6.492416 5.521795 4.950471 3.765377 2.422025 30 C 5.132772 4.136954 3.768390 2.486258 1.400036 31 C 8.829587 7.727410 6.620470 5.705550 4.229765 32 H 6.297056 7.320488 9.048922 9.455297 10.881071 33 H 5.004232 6.457188 8.793356 8.604239 9.780482 34 H 2.955118 3.066147 4.302758 4.668336 5.993427 35 H 4.916761 5.316841 6.744178 6.290531 6.954572 36 H 1.085129 2.129934 4.480061 3.913370 4.952058 37 H 4.931858 3.482862 1.080094 2.211295 2.943435 38 H 6.288316 4.840447 2.737644 2.738092 2.162679 39 H 8.220294 6.865255 5.071066 4.653253 3.404501 40 H 6.953425 6.157560 5.889795 4.632796 3.404734 41 H 4.484235 3.744113 4.035088 2.678957 2.147580 42 H 2.758801 4.154202 6.486342 6.218794 7.371943 43 H 3.081955 4.118638 6.094780 6.157266 7.448089 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914073 13.229638 13.601020 12.716247 11.343644 33 H 11.051741 12.176305 12.170677 11.035425 9.787377 34 H 6.966139 8.225441 8.627733 7.874544 6.548984 35 H 8.135633 8.953987 8.743208 7.664235 6.696413 36 H 6.254274 7.324229 7.326285 6.256829 4.969242 37 H 2.922790 4.252808 5.282604 5.303614 4.304189 38 H 1.084274 2.131149 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612765 9.734912 9.782078 8.715198 7.447391 43 H 8.515120 9.743151 10.027335 9.145533 7.828125 31 32 33 34 35 31 C 0.000000 32 H 15.008781 0.000000 33 H 13.459413 4.166778 0.000000 34 H 10.014482 5.505081 6.080289 0.000000 35 H 9.845711 7.895463 7.002111 4.191046 0.000000 36 H 8.644335 6.866971 4.866061 3.964624 5.170751 37 H 6.622289 9.745367 9.771667 5.007313 7.547364 38 H 4.583019 11.782023 11.258132 6.909655 8.579267 39 H 2.675573 14.046866 13.148578 9.030520 9.907967 40 H 2.676266 13.178799 11.221711 8.456107 7.752670 41 H 4.596074 10.709183 8.915588 6.111999 5.939280 42 H 11.090704 5.195540 2.573253 4.784615 6.269201 43 H 11.391907 4.810911 3.530579 4.754608 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591046 2.279949 0.000000 39 H 8.313207 4.706320 2.453945 0.000000 40 H 6.588384 6.321213 4.956457 4.302970 0.000000 41 H 4.192271 4.776098 4.296114 4.955309 2.475528 42 H 2.492067 7.491973 8.824301 10.689308 8.994965 43 H 3.226164 6.971180 8.516664 10.593764 9.603718 41 42 43 41 H 0.000000 42 H 6.655175 0.000000 43 H 7.230215 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257178 0.0643489 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7251624219 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6910187644 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000023 0.000021 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1972 728. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1797 1306. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001417 -0.000000078 -0.000000101 2 9 -0.000000412 -0.000001805 -0.000000075 3 9 -0.000001050 0.000001231 0.000000114 4 8 0.000001039 0.000000598 0.000000053 5 1 0.000001319 0.000000731 -0.000000212 6 7 0.000000021 0.000001979 0.000000166 7 7 0.000000777 0.000001328 -0.000000019 8 7 0.000000308 0.000001853 -0.000000086 9 7 0.000000173 -0.000000259 -0.000000190 10 7 -0.000001103 -0.000002003 -0.000000036 11 6 0.000000944 0.000001714 -0.000000142 12 6 0.000000006 0.000002137 0.000000028 13 6 0.000000194 0.000001578 0.000000193 14 6 0.000000642 0.000001451 -0.000000006 15 6 -0.000000519 -0.000000240 0.000000120 16 6 0.000000133 -0.000000523 -0.000000054 17 6 -0.000000063 -0.000000838 0.000000085 18 6 -0.000001360 -0.000001011 0.000000136 19 6 -0.000001652 -0.000000125 0.000000149 20 6 -0.000001009 0.000000396 -0.000000038 21 6 -0.000000233 0.000000439 0.000000096 22 6 0.000000559 0.000000197 -0.000000080 23 6 0.000001065 -0.000000810 -0.000000028 24 6 0.000000485 -0.000000545 -0.000000037 25 6 0.000000149 -0.000000902 0.000000037 26 6 0.000000536 -0.000001221 -0.000000024 27 6 0.000000266 -0.000001580 -0.000000166 28 6 -0.000000515 -0.000001421 0.000000022 29 6 -0.000000928 -0.000001093 0.000000048 30 6 -0.000000616 -0.000000736 0.000000030 31 6 -0.000000923 -0.000001568 0.000000180 32 1 0.000001139 0.000001452 -0.000000053 33 1 -0.000000686 0.000002385 0.000000063 34 1 0.000000644 -0.000000570 -0.000000060 35 1 -0.000001589 -0.000001390 0.000000081 36 1 -0.000000430 0.000000951 -0.000000017 37 1 0.000001609 -0.000001116 -0.000000124 38 1 0.000001140 -0.000001288 -0.000000155 39 1 0.000000560 -0.000001780 -0.000000090 40 1 -0.000001551 -0.000000993 0.000000119 41 1 -0.000000969 -0.000000521 0.000000089 42 1 -0.000000259 0.000001931 0.000000043 43 1 0.000000741 0.000002063 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002385 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 0.000000300 RMS 0.000000082 Search for a local minimum. Step number 172 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= 2.86D-11 DEPred=-7.99D-12 R=-3.59D+00 Trust test=-3.59D+00 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.50448267D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14180 0.85820 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 -0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 -0.00000 0.00000 2.53807 R4 2.55200 0.00000 -0.00000 0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 -0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 -0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 -0.00000 0.00000 2.50022 R9 2.55987 0.00000 -0.00000 0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53272 0.00000 -0.00000 0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 -0.00000 0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 -0.00000 0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 -0.00000 0.00000 -0.00000 2.97855 R22 2.77333 -0.00000 0.00000 -0.00000 0.00000 2.77333 R23 2.79124 -0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 0.00000 0.00000 -0.00000 0.00000 2.77374 R25 2.99718 -0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 -0.00000 -0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 0.00000 2.05740 R31 2.52912 0.00000 -0.00000 0.00000 0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 -0.00000 0.00000 0.00000 2.58414 R35 2.04108 0.00000 0.00000 -0.00000 0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 0.00000 -0.00000 2.61820 R40 2.04898 0.00000 0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 -0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 0.00000 0.00000 -0.00000 0.00000 2.04856 R47 2.04716 0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 -0.00000 0.00000 1.55417 A2 1.86615 0.00000 -0.00000 0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 -0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 -0.00000 0.00000 1.91029 A6 2.09533 0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 0.00000 -0.00000 2.27729 A8 1.94944 0.00000 0.00000 -0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 -0.00000 0.00000 2.14411 A15 1.92440 0.00000 -0.00000 0.00000 -0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 0.00000 0.00000 1.89002 A17 1.90531 0.00000 0.00000 -0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 0.00000 -0.00000 0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 0.00000 1.90564 A21 1.97542 -0.00000 -0.00000 0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 -0.00000 0.00000 2.11434 A25 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 0.00000 -0.00000 0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 0.00000 -0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09335 A31 2.09810 0.00000 -0.00000 0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 -0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 0.00000 0.00000 2.04220 A38 2.06090 0.00000 0.00000 -0.00000 0.00000 2.06090 A39 2.16626 -0.00000 0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 0.00000 0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 0.00000 0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 0.00000 -0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 -0.00000 0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 0.00000 -0.00000 0.00000 2.08788 A60 2.07705 0.00000 -0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 -0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 0.00000 0.00000 -0.00000 0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 -0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 -0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 0.00000 0.00000 -0.00000 0.00000 2.08846 A71 2.09532 0.00000 -0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 -0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 A77 3.14145 0.00000 -0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00001 -0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84933 -0.00000 -0.00001 0.00001 -0.00000 -0.84933 D6 1.68033 0.00000 -0.00001 0.00000 -0.00000 1.68033 D7 2.90252 0.00000 -0.00001 0.00000 -0.00000 2.90251 D8 -0.00796 0.00000 0.00000 -0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 0.00000 -0.00000 0.00000 -3.13234 D12 -0.00074 0.00000 -0.00000 0.00000 0.00000 -0.00074 D13 3.11801 0.00000 0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 0.00000 0.00000 -0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 0.00000 0.00000 -3.11981 D19 0.01967 -0.00000 -0.00000 0.00000 0.00000 0.01967 D20 -0.84167 0.00000 0.00001 -0.00001 -0.00000 -0.84167 D21 -2.99533 0.00000 0.00001 -0.00001 -0.00000 -2.99533 D22 1.21492 0.00000 0.00001 -0.00001 -0.00000 1.21492 D23 2.27161 0.00000 0.00001 -0.00001 -0.00000 2.27160 D24 0.11795 0.00000 0.00001 -0.00001 -0.00000 0.11795 D25 -1.95499 0.00000 0.00001 -0.00001 -0.00000 -1.95499 D26 -0.00365 -0.00000 -0.00000 0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00001 0.00000 -0.00000 -3.13043 D28 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 -0.00000 -0.00000 -3.13483 D30 1.17677 0.00000 0.00000 -0.00000 0.00000 1.17677 D31 -1.31006 0.00000 0.00001 -0.00000 0.00000 -1.31006 D32 -2.61582 -0.00000 0.00000 -0.00000 0.00000 -2.61581 D33 -2.99542 0.00000 0.00000 -0.00000 0.00000 -2.99542 D34 0.80093 0.00000 0.00000 -0.00000 0.00000 0.80093 D35 -0.50483 -0.00000 0.00000 -0.00000 0.00000 -0.50483 D36 -0.89807 0.00000 0.00000 -0.00000 0.00000 -0.89807 D37 2.89828 0.00000 0.00001 -0.00000 0.00001 2.89829 D38 1.59253 -0.00000 0.00000 -0.00000 0.00000 1.59253 D39 -0.03306 0.00000 -0.00000 -0.00000 -0.00000 -0.03307 D40 -2.58384 0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44362 0.00000 -0.00000 -0.00000 -0.00000 2.44362 D42 -0.10715 0.00000 -0.00000 -0.00000 -0.00000 -0.10716 D43 0.08074 -0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 0.00000 0.00000 -0.00000 0.00000 0.19780 D47 -2.87880 0.00000 -0.00000 0.00000 -0.00000 -2.87880 D48 0.27920 0.00000 -0.00000 0.00000 -0.00000 0.27920 D49 -0.25760 -0.00000 -0.00000 0.00000 -0.00000 -0.25760 D50 2.90040 -0.00000 -0.00000 0.00000 -0.00000 2.90040 D51 2.30481 -0.00000 -0.00001 0.00000 -0.00000 2.30481 D52 -0.82038 -0.00000 -0.00000 0.00000 -0.00000 -0.82038 D53 0.02712 -0.00000 0.00000 -0.00000 -0.00000 0.02712 D54 3.06911 0.00000 0.00001 -0.00000 0.00000 3.06911 D55 -2.54457 -0.00000 0.00000 -0.00000 -0.00000 -2.54457 D56 0.49742 0.00000 0.00000 -0.00000 0.00000 0.49742 D57 1.18261 -0.00000 0.00000 -0.00001 -0.00000 1.18260 D58 -2.05859 -0.00000 0.00001 -0.00001 -0.00000 -2.05859 D59 -0.23421 -0.00000 0.00000 -0.00000 0.00000 -0.23421 D60 -2.57215 -0.00000 0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 0.00000 -0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 -0.00000 0.00000 -0.00000 2.91833 D67 -2.84724 0.00000 0.00000 -0.00000 0.00000 -2.84724 D68 0.46482 -0.00000 0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 0.00000 0.00000 -0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 -0.00000 0.00000 -2.48588 D71 -0.25182 0.00000 -0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 -0.00000 0.00000 0.00000 2.70798 D73 2.79024 0.00000 -0.00000 0.00000 0.00000 2.79024 D74 -0.24871 -0.00000 -0.00000 0.00000 -0.00000 -0.24871 D75 -0.05477 -0.00000 -0.00002 -0.00000 -0.00002 -0.05479 D76 3.07015 -0.00000 -0.00001 -0.00000 -0.00002 3.07013 D77 1.28104 -0.00000 -0.00002 -0.00000 -0.00002 1.28102 D78 -1.87722 -0.00000 -0.00001 -0.00000 -0.00002 -1.87724 D79 -2.67221 -0.00000 -0.00002 -0.00000 -0.00002 -2.67223 D80 0.45272 -0.00000 -0.00001 -0.00000 -0.00002 0.45270 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 -0.00000 0.00000 0.00000 3.13899 D83 -3.12191 -0.00000 -0.00000 -0.00000 -0.00000 -3.12192 D84 0.00956 -0.00000 -0.00000 0.00000 -0.00000 0.00956 D85 -2.95256 -0.00000 -0.00002 0.00000 -0.00002 -2.95258 D86 0.18960 -0.00000 -0.00002 0.00000 -0.00002 0.18958 D87 0.19958 -0.00000 -0.00002 0.00000 -0.00002 0.19955 D88 -2.94145 -0.00000 -0.00002 -0.00000 -0.00002 -2.94147 D89 -3.13207 0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 -0.00000 0.00000 0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 -0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 -0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 -0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 -0.00000 0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 -0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 -0.00000 0.00149 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 0.000024 0.000004 NO Predicted change in Energy=-4.040410D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721790 5.243772 7.310618 2 9 0 -1.084178 8.017415 3.886568 3 9 0 3.937965 9.708419 4.055858 4 8 0 3.114105 5.633793 4.849465 5 1 0 3.284153 5.418552 3.910724 6 7 0 5.213046 7.482205 0.928345 7 7 0 4.354781 6.046533 2.436340 8 7 0 4.959652 7.083874 3.063293 9 7 0 2.065424 7.505621 8.473206 10 7 0 -0.534332 9.408717 15.377019 11 6 0 4.530806 6.334510 1.159237 12 6 0 5.460301 7.926990 2.149624 13 6 0 4.959977 7.156861 4.514401 14 6 0 3.561062 6.918547 5.052951 15 6 0 2.448734 8.030805 4.953215 16 6 0 1.090563 7.559620 4.613997 17 6 0 0.150178 8.435676 4.211079 18 6 0 0.392167 9.854491 4.357270 19 6 0 1.681671 10.263473 4.334095 20 6 0 2.691139 9.395235 4.469472 21 6 0 3.116191 7.540184 6.305733 22 6 0 2.334972 6.873600 7.367694 23 6 0 1.062584 5.467385 8.877200 24 6 0 1.343710 6.721207 9.345026 25 6 0 0.941887 7.282065 10.649765 26 6 0 0.408150 6.470610 11.658878 27 6 0 0.024710 7.012443 12.875011 28 6 0 0.177409 8.385441 13.100774 29 6 0 0.716157 9.205942 12.103708 30 6 0 1.093995 8.652876 10.890268 31 6 0 -0.216140 8.951369 14.359658 32 1 0 4.154114 5.693274 0.375764 33 1 0 5.983918 8.833309 2.413909 34 1 0 0.855416 6.507552 4.707200 35 1 0 -0.445402 10.491007 4.637728 36 1 0 3.761014 8.313048 6.711182 37 1 0 0.503645 4.675716 9.354117 38 1 0 0.298262 5.402923 11.505191 39 1 0 -0.386261 6.376964 13.651005 40 1 0 0.835061 10.268802 12.280778 41 1 0 1.511599 9.282065 10.113548 42 1 0 5.357471 8.124374 4.806941 43 1 0 5.603532 6.368735 4.913144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224047 0.000000 3 F 5.952980 5.301894 0.000000 4 O 2.854458 4.922845 4.232155 0.000000 5 H 3.745772 5.083010 4.341831 0.977998 0.000000 6 N 7.611363 6.978005 4.045145 4.816363 4.107782 7 N 5.597825 5.964043 4.025666 2.744594 1.927281 8 N 5.648848 6.170669 2.986179 2.949438 2.509728 9 N 2.566253 5.587412 5.279365 4.211291 5.163080 10 N 9.354341 11.587430 12.176205 11.763951 12.727065 11 C 6.849801 6.465180 4.486105 4.014452 3.156550 12 C 6.914620 6.771658 3.020715 4.248826 3.758903 13 C 4.686639 6.137307 2.786615 2.416453 2.488881 14 C 3.359294 4.913880 2.986576 1.375416 1.905609 15 C 3.722009 3.690445 2.416082 2.489809 2.934038 16 C 3.610175 2.338424 3.610617 2.803387 3.144933 17 C 4.718618 1.343088 3.998912 4.128311 4.360625 18 C 5.634615 2.403332 3.561582 5.046334 5.314183 19 C 5.835983 3.590958 2.340164 4.873542 5.120592 20 C 5.123123 4.060934 1.350458 3.804174 4.059295 21 C 2.868389 4.870648 3.230866 2.398968 3.203998 22 C 1.742294 5.011700 4.644787 2.913013 3.868947 23 C 1.714274 6.001471 7.035590 4.523172 5.440923 24 C 2.542553 6.113065 6.605217 4.952457 5.915561 25 C 3.989084 7.098346 7.638278 6.409276 7.373843 26 C 4.705120 8.064023 8.986040 7.374996 8.331393 27 C 6.080358 9.112174 10.017950 8.709445 9.670724 28 C 6.766174 9.307451 9.884461 9.180406 10.144521 29 C 6.299508 8.495599 8.683342 8.434124 9.384238 30 C 4.982972 7.362069 7.477399 7.048901 7.998230 31 C 8.197001 10.550421 11.135440 10.608517 11.572082 32 H 7.362774 6.720646 5.450798 4.593381 3.650787 33 H 7.418104 7.265837 2.765455 4.940107 4.603233 34 H 3.020849 2.591360 4.491315 2.425979 2.778320 35 H 6.274913 2.662881 4.490537 6.025567 6.337817 36 H 3.733392 5.616202 3.004849 3.326092 4.055622 37 H 2.445906 6.601684 8.074294 5.293799 6.157399 38 H 4.432404 8.172523 9.342232 7.230558 8.160375 39 H 6.777058 9.925845 11.039220 9.501157 10.452922 40 H 7.123181 8.900280 8.808595 9.049959 9.979017 41 H 4.920204 6.863867 6.539468 6.602158 7.519555 42 H 5.271095 6.507947 2.255731 3.352236 3.524674 43 H 4.699078 6.964012 3.829170 2.596428 2.699483 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175145 6.619202 6.149925 0.000000 10 N 15.668694 14.236182 13.682712 7.618605 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402977 12 C 1.323061 2.200114 1.340256 7.189605 14.597778 13 C 3.609666 2.432576 1.452942 4.916524 12.379611 14 C 4.478742 2.870025 2.437647 3.778854 11.382425 15 C 4.913447 3.728942 3.282254 3.579536 10.929456 16 C 5.530360 4.205560 4.195338 3.980800 11.040928 17 C 6.108852 5.151348 5.125994 4.764336 11.229140 18 C 6.373863 5.821754 5.496599 5.025724 11.067610 19 C 5.639609 5.341309 4.740248 4.988512 11.295461 20 C 4.749661 4.256188 3.530705 4.471246 11.374464 21 C 5.772042 4.328660 3.757657 2.408992 9.955198 22 C 7.079472 5.392765 5.045892 1.301639 8.877444 23 C 9.190763 7.256628 7.183431 2.307229 7.767361 24 C 9.294697 7.566483 7.257184 1.377042 6.865472 25 C 10.620210 8.979684 8.586982 2.459618 5.389694 26 C 11.800622 10.040465 9.745580 3.737153 4.831700 27 C 13.033124 11.342325 10.983103 4.876846 3.509231 28 C 13.203844 11.689785 11.194416 5.074749 2.595180 29 C 12.168895 10.801826 10.209776 4.229913 3.509901 30 C 10.843291 9.428395 8.869419 2.846411 4.832565 31 C 14.561410 13.095683 12.565199 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556622 16.150037 33 H 2.150959 3.228113 2.128696 7.337059 14.521051 34 H 5.849669 4.197010 4.458624 4.079591 11.144200 35 H 7.404758 6.902261 6.580426 5.470619 10.794055 36 H 6.019958 4.874825 4.031711 2.575207 9.733819 37 H 10.052287 8.035299 8.076490 3.350152 7.730074 38 H 11.846864 9.955583 9.788758 4.091104 5.632997 39 H 13.944170 12.180122 11.881841 5.839026 3.491787 40 H 12.482371 11.275146 10.588580 4.862773 3.493093 41 H 10.065195 8.802946 8.150288 2.480564 5.648540 42 H 3.934049 3.307953 2.069108 4.966077 12.169200 43 H 4.155829 2.792445 2.085175 5.146334 12.506300 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612945 1.517824 0.000000 15 C 4.648302 4.115876 2.694936 1.576179 0.000000 16 C 5.027080 5.030179 3.891593 2.589792 1.477062 17 C 5.737468 5.718895 4.986134 3.826821 2.449091 18 C 6.304444 5.854479 5.307238 4.375572 2.812551 19 C 5.799487 4.950668 4.520049 3.903511 2.440595 20 C 4.869299 3.899448 3.187470 2.689089 1.467800 21 C 5.471857 4.787245 2.599107 1.467586 1.586037 22 C 6.607363 6.172970 3.887437 2.619800 2.679883 23 C 8.505729 8.405346 6.089172 4.793031 4.887759 24 C 8.792852 8.376994 6.049968 4.835028 4.714247 25 C 10.190600 9.648025 7.335081 6.190037 5.939855 26 C 11.280837 10.866056 8.499036 7.333470 7.180815 27 C 12.570754 12.058854 9.709661 8.584826 8.346724 28 C 12.874731 12.167449 9.904957 8.852590 8.465660 29 C 11.940608 11.100739 8.933438 7.939700 7.450659 30 C 10.577309 9.797468 7.604969 6.570281 6.121347 31 C 14.269989 13.503935 11.266834 10.247655 9.819886 32 H 1.080236 3.137226 4.463162 4.871250 5.415296 33 H 3.151148 1.079554 2.875935 4.062153 4.426016 34 H 5.111407 5.455361 4.160071 2.758439 2.217991 35 H 7.357922 6.902331 6.352154 5.383924 3.811581 36 H 5.944013 4.883075 2.756833 2.175855 2.211829 37 H 9.280393 9.329734 7.031204 5.733945 5.865828 38 H 11.216999 10.979262 8.583649 7.387448 7.379612 39 H 13.424739 12.994869 10.614520 9.476350 9.296447 40 H 12.362275 11.380562 9.328221 8.420022 7.829798 41 H 9.898655 8.991805 6.910734 5.949467 5.391930 42 H 4.146412 2.666621 1.086123 2.177527 2.913916 43 H 3.904322 3.175802 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728369 2.347078 1.338354 0.000000 21 C 2.639227 3.739882 4.070974 3.655340 2.644568 22 C 3.098714 4.144590 4.660778 4.595734 3.858133 23 C 4.749014 5.604991 6.334503 6.635174 6.124399 24 C 4.811409 5.542683 5.966625 6.145836 5.721626 25 C 6.043975 6.588953 6.820195 7.023087 6.761759 26 C 7.161144 7.706994 8.047633 8.346264 8.090304 27 C 8.347443 8.780949 8.986889 9.287732 9.134584 28 C 8.575618 8.889879 8.868658 9.090900 9.046430 29 C 7.677652 7.950298 7.780288 7.900473 7.887835 30 C 6.370777 6.749039 6.679559 6.776635 6.657971 31 C 9.930879 10.168274 10.061483 10.287625 10.318191 32 H 5.552586 6.185621 6.878979 6.532081 5.709926 33 H 5.514308 6.117226 6.007257 4.923598 3.922180 34 H 1.082048 2.112145 3.396917 3.863787 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478096 4.393596 4.389314 3.711923 2.709432 37 H 5.579437 6.380681 7.197265 7.603381 7.135737 38 H 7.264134 7.900860 8.421286 8.772878 8.435980 39 H 9.232941 9.676687 9.953524 10.304664 10.143022 40 H 8.135384 8.303581 7.946684 7.991654 8.076177 41 H 5.778335 6.116288 5.891989 5.864653 5.767123 42 H 4.308443 5.250510 5.277286 4.279117 2.972928 43 H 4.677027 5.874028 6.294268 5.557453 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093737 4.721155 3.028610 2.508383 1.400587 27 C 7.279504 5.973871 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794514 29 C 6.492413 5.521794 4.950472 3.765377 2.422025 30 C 5.132769 4.136952 3.768392 2.486258 1.400036 31 C 8.829586 7.727410 6.620471 5.705550 4.229765 32 H 6.297054 7.320487 9.048922 9.455298 10.881073 33 H 5.004231 6.457186 8.793356 8.604237 9.780479 34 H 2.955121 3.066155 4.302763 4.668352 5.993449 35 H 4.916761 5.316844 6.744177 6.290546 6.954600 36 H 1.085129 2.129933 4.480062 3.913368 4.952054 37 H 4.931858 3.482862 1.080094 2.211295 2.943436 38 H 6.288320 4.840450 2.737641 2.738092 2.162679 39 H 8.220296 6.865257 5.071065 4.653253 3.404501 40 H 6.953421 6.157558 5.889797 4.632796 3.404734 41 H 4.484230 3.744110 4.035091 2.678957 2.147580 42 H 2.758803 4.154202 6.486343 6.218791 7.371937 43 H 3.081957 4.118639 6.094783 6.157263 7.448082 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914074 13.229639 13.601023 12.716251 11.343648 33 H 11.051742 12.176304 12.170671 11.035414 9.787368 34 H 6.966150 8.225456 8.627760 7.874582 6.549020 35 H 8.135643 8.954007 8.743251 7.664298 6.696471 36 H 6.254276 7.324229 7.326278 6.256816 4.969229 37 H 2.922787 4.252807 5.282606 5.303618 4.304193 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392273 2.144589 1.083313 42 H 8.612767 9.734911 9.782069 8.715182 7.447376 43 H 8.515121 9.743148 10.027323 9.145512 7.828105 31 32 33 34 35 31 C 0.000000 32 H 15.008784 0.000000 33 H 13.459406 4.166778 0.000000 34 H 10.014511 5.505070 6.080285 0.000000 35 H 9.845759 7.895450 7.002107 4.191046 0.000000 36 H 8.644328 6.866969 4.866059 3.964626 5.170750 37 H 6.622292 9.745367 9.771667 5.007316 7.547359 38 H 4.583019 11.782022 11.258137 6.909654 8.579259 39 H 2.675574 14.046866 13.148580 9.030530 9.907976 40 H 2.676266 13.178805 11.221696 8.456151 7.752752 41 H 4.596074 10.709189 8.915574 6.112045 5.939359 42 H 11.090693 5.195540 2.573253 4.784617 6.269204 43 H 11.391893 4.810912 3.530580 4.754607 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591055 2.279941 0.000000 39 H 8.313210 4.706317 2.453945 0.000000 40 H 6.588366 6.321218 4.956457 4.302970 0.000000 41 H 4.192250 4.776103 4.296115 4.955309 2.475528 42 H 2.492069 7.491974 8.824310 10.689311 8.994943 43 H 3.226169 6.971183 8.516675 10.593767 9.603690 41 42 43 41 H 0.000000 42 H 6.655153 0.000000 43 H 7.230187 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257173 0.0643487 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7248505593 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6907069070 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2397 404. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1766 1274. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001348 -0.000000323 -0.000000092 2 9 -0.000000134 -0.000001701 0.000000030 3 9 -0.000001262 0.000001102 0.000000112 4 8 0.000001137 0.000000620 -0.000000085 5 1 0.000001283 0.000000821 -0.000000051 6 7 0.000000060 0.000002117 -0.000000055 7 7 0.000001006 0.000001551 -0.000000010 8 7 0.000000198 0.000001733 -0.000000083 9 7 -0.000000094 -0.000000089 0.000000104 10 7 -0.000001182 -0.000001923 0.000000035 11 6 0.000000751 0.000001534 0.000000057 12 6 -0.000000003 0.000002020 0.000000248 13 6 0.000000291 0.000001729 -0.000000070 14 6 0.000000413 0.000000825 -0.000000139 15 6 -0.000000099 0.000000312 0.000000060 16 6 0.000000015 -0.000000563 -0.000000031 17 6 -0.000000642 -0.000001066 -0.000000021 18 6 -0.000001159 -0.000000840 0.000000113 19 6 -0.000001435 -0.000000336 0.000000181 20 6 -0.000001040 0.000000635 -0.000000072 21 6 -0.000000004 0.000000605 -0.000000015 22 6 0.000000449 0.000000006 0.000000006 23 6 0.000001299 -0.000000661 -0.000000051 24 6 0.000000429 -0.000000624 -0.000000101 25 6 0.000000164 -0.000000878 -0.000000042 26 6 0.000000705 -0.000001213 -0.000000078 27 6 0.000000354 -0.000001467 -0.000000027 28 6 -0.000000569 -0.000001411 0.000000058 29 6 -0.000001091 -0.000001086 0.000000034 30 6 -0.000000729 -0.000000818 -0.000000002 31 6 -0.000000819 -0.000001723 0.000000022 32 1 0.000001137 0.000001447 -0.000000102 33 1 -0.000000652 0.000002427 0.000000071 34 1 0.000000632 -0.000000716 -0.000000049 35 1 -0.000001679 -0.000001379 0.000000123 36 1 -0.000000375 0.000000952 0.000000077 37 1 0.000001657 -0.000001055 -0.000000161 38 1 0.000001290 -0.000001308 -0.000000093 39 1 0.000000693 -0.000001790 -0.000000048 40 1 -0.000001698 -0.000000978 0.000000068 41 1 -0.000001082 -0.000000503 0.000000034 42 1 -0.000000291 0.000001949 0.000000066 43 1 0.000000728 0.000002067 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002427 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 0.000000537 RMS 0.000000123 Search for a local minimum. Step number 173 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 1.82D-11 DEPred=-4.04D-11 R=-4.50D-01 Trust test=-4.50D-01 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-4.42311331D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34647 0.65353 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 0.00000 0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 -0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 -0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 -0.00000 0.00000 0.00000 2.05248 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 0.00000 -0.00000 -0.00000 2.97855 R22 2.77333 0.00000 -0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 -0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 -0.00000 0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58414 -0.00000 -0.00000 0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 -0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 -0.00000 0.00000 0.00000 2.04832 R43 2.64400 -0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 -0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 -0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 0.00000 -0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 0.00000 0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 -0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 -0.00000 0.00000 0.00000 2.14411 A15 1.92439 -0.00000 0.00000 -0.00000 0.00000 1.92439 A16 1.89002 0.00000 -0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 -0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 -0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 -0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 0.00000 -0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 -0.00000 0.00000 -0.00000 0.00000 2.00804 A24 2.11434 -0.00000 -0.00000 0.00000 -0.00000 2.11434 A25 2.11269 0.00000 -0.00000 0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 -0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 0.00000 -0.00000 0.00000 2.16552 A28 1.95272 0.00000 0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 0.00000 -0.00000 0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 -0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 -0.00000 0.00000 0.00000 2.06090 A39 2.16626 -0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00000 2.11885 A41 2.05895 -0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 -0.00000 0.00000 0.00000 2.11175 A43 2.10810 0.00000 -0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 -0.00000 0.00000 2.02696 A46 2.12946 0.00000 -0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 -0.00000 0.00000 -0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 0.00000 -0.00000 2.24898 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 0.00000 -0.00000 2.11825 A59 2.08788 0.00000 -0.00000 0.00000 -0.00000 2.08788 A60 2.07705 -0.00000 0.00000 -0.00000 0.00000 2.07705 A61 2.10750 0.00000 -0.00000 0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 -0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 -0.00000 0.00000 0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 -0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 0.00000 -0.00000 0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 -0.00000 0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 0.00000 0.00000 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84933 0.00000 0.00000 -0.00001 -0.00000 -0.84934 D6 1.68033 -0.00000 0.00000 -0.00001 -0.00000 1.68032 D7 2.90251 -0.00000 0.00000 -0.00001 -0.00000 2.90251 D8 -0.00796 0.00000 -0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 0.00000 0.00000 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 -0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 -0.00000 -0.00000 -0.00000 0.01966 D20 -0.84167 0.00000 0.00000 0.00001 0.00001 -0.84166 D21 -2.99533 0.00000 0.00000 0.00001 0.00001 -2.99532 D22 1.21492 0.00000 0.00000 0.00001 0.00001 1.21493 D23 2.27160 0.00000 0.00000 0.00001 0.00001 2.27162 D24 0.11795 0.00000 0.00000 0.00001 0.00002 0.11796 D25 -1.95499 0.00000 0.00000 0.00001 0.00002 -1.95498 D26 -0.00365 0.00000 0.00000 -0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 -0.00000 -0.00000 -3.13043 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17677 0.00000 -0.00000 0.00000 0.00000 1.17678 D31 -1.31006 -0.00000 -0.00000 0.00000 -0.00000 -1.31006 D32 -2.61581 0.00000 -0.00000 0.00000 -0.00000 -2.61581 D33 -2.99542 0.00000 -0.00000 0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 -0.00000 0.00000 -0.00000 0.80093 D35 -0.50483 0.00000 -0.00000 0.00000 -0.00000 -0.50483 D36 -0.89807 0.00000 -0.00000 0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 -0.00000 0.00000 -0.00000 2.89829 D38 1.59253 0.00000 -0.00000 0.00000 -0.00000 1.59253 D39 -0.03307 -0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 -0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 -0.00000 0.00000 0.00000 0.00000 2.44362 D42 -0.10716 -0.00000 0.00000 0.00000 0.00000 -0.10715 D43 0.08074 0.00000 -0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 0.00000 -0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 0.00000 -0.00000 -2.39860 D46 0.19780 0.00000 -0.00000 0.00000 -0.00000 0.19780 D47 -2.87880 -0.00000 0.00000 -0.00000 -0.00000 -2.87880 D48 0.27920 0.00000 0.00000 -0.00000 -0.00000 0.27920 D49 -0.25760 -0.00000 0.00000 -0.00000 -0.00000 -0.25760 D50 2.90040 0.00000 0.00000 -0.00000 -0.00000 2.90040 D51 2.30481 -0.00000 0.00000 -0.00000 -0.00000 2.30480 D52 -0.82038 -0.00000 0.00000 -0.00000 -0.00000 -0.82038 D53 0.02712 0.00000 0.00000 0.00000 0.00000 0.02713 D54 3.06911 0.00000 -0.00000 0.00000 0.00000 3.06912 D55 -2.54457 0.00000 0.00000 0.00000 0.00000 -2.54456 D56 0.49742 0.00000 -0.00000 0.00000 0.00000 0.49742 D57 1.18260 0.00000 0.00000 0.00001 0.00001 1.18261 D58 -2.05859 0.00000 0.00000 0.00001 0.00001 -2.05859 D59 -0.23421 0.00000 -0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 0.00000 0.00000 0.00000 0.00000 -2.57215 D61 2.28111 0.00000 -0.00000 0.00000 0.00000 2.28111 D62 -0.05683 0.00000 0.00000 -0.00000 0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D64 -0.20668 0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 0.00000 -0.00000 0.00000 0.00000 -2.84724 D68 0.46482 -0.00000 0.00000 0.00000 0.00000 0.46482 D69 0.48524 0.00000 -0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 -0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 -0.00000 -0.00000 2.70798 D73 2.79024 0.00000 -0.00000 -0.00000 -0.00000 2.79024 D74 -0.24871 0.00000 0.00000 -0.00000 -0.00000 -0.24872 D75 -0.05479 0.00000 0.00001 0.00000 0.00001 -0.05478 D76 3.07013 0.00000 0.00001 0.00000 0.00002 3.07015 D77 1.28102 0.00000 0.00001 -0.00000 0.00001 1.28103 D78 -1.87724 0.00000 0.00001 0.00000 0.00001 -1.87723 D79 -2.67223 0.00000 0.00001 0.00000 0.00001 -2.67222 D80 0.45270 0.00000 0.00001 0.00000 0.00001 0.45271 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D83 -3.12192 0.00000 0.00000 0.00000 0.00000 -3.12192 D84 0.00956 0.00000 0.00000 -0.00000 0.00000 0.00956 D85 -2.95258 0.00000 0.00001 -0.00001 0.00001 -2.95257 D86 0.18958 0.00000 0.00001 -0.00000 0.00001 0.18959 D87 0.19955 0.00000 0.00001 -0.00000 0.00001 0.19956 D88 -2.94147 0.00000 0.00001 -0.00000 0.00001 -2.94146 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 -0.00000 0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 -0.00000 0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 0.00000 0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 0.00000 0.00000 -0.00166 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 -0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.061077D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721813 5.243761 7.310625 2 9 0 -1.084180 8.017430 3.886608 3 9 0 3.937970 9.708414 4.055850 4 8 0 3.114105 5.633790 4.849460 5 1 0 3.284143 5.418553 3.910716 6 7 0 5.213041 7.482206 0.928336 7 7 0 4.354760 6.046541 2.436329 8 7 0 4.959646 7.083871 3.063283 9 7 0 2.065435 7.505616 8.473206 10 7 0 -0.534372 9.408729 15.376997 11 6 0 4.530786 6.334519 1.159226 12 6 0 5.460306 7.926983 2.149616 13 6 0 4.959979 7.156853 4.514391 14 6 0 3.561067 6.918542 5.052948 15 6 0 2.448742 8.030803 4.953223 16 6 0 1.090566 7.559624 4.614014 17 6 0 0.150181 8.435686 4.211109 18 6 0 0.392177 9.854499 4.357304 19 6 0 1.681681 10.263476 4.334117 20 6 0 2.691148 9.395234 4.469480 21 6 0 3.116205 7.540176 6.305735 22 6 0 2.334988 6.873592 7.367697 23 6 0 1.062604 5.467376 8.877206 24 6 0 1.343722 6.721201 9.345027 25 6 0 0.941890 7.282064 10.649762 26 6 0 0.408164 6.470608 11.658880 27 6 0 0.024713 7.012445 12.875008 28 6 0 0.177391 8.385447 13.100761 29 6 0 0.716129 9.205948 12.103690 30 6 0 1.093977 8.652878 10.890255 31 6 0 -0.216170 8.951379 14.359640 32 1 0 4.154083 5.693291 0.375752 33 1 0 5.983937 8.833293 2.413902 34 1 0 0.855416 6.507557 4.707216 35 1 0 -0.445387 10.491017 4.637775 36 1 0 3.761034 8.313036 6.711183 37 1 0 0.503666 4.675707 9.354124 38 1 0 0.298293 5.402918 11.505201 39 1 0 -0.386250 6.376965 13.651006 40 1 0 0.835017 10.268811 12.280752 41 1 0 1.511573 9.282068 10.113530 42 1 0 5.357477 8.124364 4.806932 43 1 0 5.603534 6.368724 4.913129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224053 0.000000 3 F 5.952985 5.301892 0.000000 4 O 2.854458 4.922847 4.232154 0.000000 5 H 3.745772 5.083011 4.341826 0.977998 0.000000 6 N 7.611367 6.978026 4.045139 4.816367 4.107785 7 N 5.597823 5.964041 4.025652 2.744593 1.927280 8 N 5.648847 6.170676 2.986174 2.949438 2.509728 9 N 2.566253 5.587388 5.279369 4.211292 5.163080 10 N 9.354340 11.587365 12.176207 11.763952 12.727064 11 C 6.849803 6.465188 4.486093 4.014454 3.156551 12 C 6.914624 6.771679 3.020717 4.248830 3.758907 13 C 4.686636 6.137309 2.786615 2.416452 2.488882 14 C 3.359293 4.913881 2.986578 1.375416 1.905608 15 C 3.722012 3.690445 2.416082 2.489809 2.934036 16 C 3.610181 2.338424 3.610617 2.803388 3.144932 17 C 4.718623 1.343088 3.998911 4.128312 4.360625 18 C 5.634619 2.403332 3.561582 5.046335 5.314182 19 C 5.835987 3.590957 2.340164 4.873542 5.120589 20 C 5.123127 4.060934 1.350458 3.804174 4.059292 21 C 2.868389 4.870645 3.230872 2.398969 3.203998 22 C 1.742294 5.011692 4.644792 2.913014 3.868947 23 C 1.714274 6.001460 7.035595 4.523172 5.440922 24 C 2.542552 6.113039 6.605221 4.952458 5.915561 25 C 3.989084 7.098307 7.638281 6.409277 7.373843 26 C 4.705120 8.063992 8.986044 7.374997 8.331394 27 C 6.080358 9.112134 10.017953 8.709446 9.670724 28 C 6.766174 9.307396 9.884463 9.180407 10.144520 29 C 6.299508 8.495535 8.683344 8.434125 9.384235 30 C 4.982971 7.362013 7.477402 7.048901 7.998227 31 C 8.197001 10.550360 11.135442 10.608518 11.572081 32 H 7.362776 6.720650 5.450783 4.593382 3.650787 33 H 7.418109 7.265864 2.765468 4.940112 4.603237 34 H 3.020855 2.591360 4.491314 2.425980 2.778319 35 H 6.274917 2.662882 4.490537 6.025567 6.337816 36 H 3.733390 5.616200 3.004858 3.326092 4.055622 37 H 2.445906 6.601674 8.074298 5.293799 6.157399 38 H 4.432405 8.172506 9.342236 7.230559 8.160377 39 H 6.777058 9.925810 11.039223 9.501158 10.452922 40 H 7.123180 8.900207 8.808596 9.049959 9.979014 41 H 4.920203 6.863804 6.539470 6.602157 7.519551 42 H 5.271091 6.507947 2.255734 3.352236 3.524674 43 H 4.699072 6.964014 3.829171 2.596428 2.699486 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175148 6.619199 6.149926 0.000000 10 N 15.668696 14.236179 13.682717 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402974 12 C 1.323061 2.200114 1.340256 7.189611 14.597786 13 C 3.609666 2.432576 1.452942 4.916527 12.379621 14 C 4.478745 2.870022 2.437647 3.778854 11.382427 15 C 4.913453 3.728935 3.282254 3.579529 10.929442 16 C 5.530372 4.205556 4.195341 3.980785 11.040897 17 C 6.108869 5.151344 5.125999 4.764315 11.229090 18 C 6.373879 5.821749 5.496603 5.025703 11.067557 19 C 5.639620 5.341301 4.740249 4.988499 11.295427 20 C 4.749666 4.256178 3.530704 4.471241 11.374448 21 C 5.772045 4.328657 3.757657 2.408992 9.955199 22 C 7.079475 5.392762 5.045892 1.301639 8.877445 23 C 9.190767 7.256626 7.183431 2.307229 7.767360 24 C 9.294700 7.566480 7.257185 1.377042 6.865472 25 C 10.620212 8.979682 8.586985 2.459618 5.389694 26 C 11.800625 10.040464 9.745582 3.737152 4.831700 27 C 13.033127 11.342324 10.983106 4.876846 3.509231 28 C 13.203846 11.689782 11.194420 5.074749 2.595180 29 C 12.168897 10.801822 10.209780 4.229914 3.509901 30 C 10.843292 9.428391 8.869423 2.846412 4.832565 31 C 14.561413 13.095680 12.565204 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556619 16.150029 33 H 2.150959 3.228113 2.128696 7.337068 14.521064 34 H 5.849681 4.197007 4.458627 4.079577 11.144171 35 H 7.404775 6.902257 6.580430 5.470592 10.793987 36 H 6.019960 4.874822 4.031710 2.575211 9.733827 37 H 10.052291 8.035297 8.076490 3.350152 7.730072 38 H 11.846867 9.955582 9.788759 4.091103 5.632997 39 H 13.944173 12.180121 11.881843 5.839026 3.491787 40 H 12.482372 11.275142 10.588585 4.862775 3.493093 41 H 10.065196 8.802941 8.150292 2.480566 5.648541 42 H 3.934048 3.307953 2.069108 4.966081 12.169213 43 H 4.155827 2.792450 2.085175 5.146340 12.506320 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612949 1.517824 0.000000 15 C 4.648301 4.115885 2.694935 1.576178 0.000000 16 C 5.027083 5.030193 3.891594 2.589792 1.477062 17 C 5.737473 5.718913 4.986136 3.826821 2.449091 18 C 6.304447 5.854498 5.307239 4.375572 2.812551 19 C 5.799486 4.950682 4.520048 3.903510 2.440594 20 C 4.869294 3.899458 3.187469 2.689088 1.467800 21 C 5.471856 4.787250 2.599106 1.467586 1.586037 22 C 6.607363 6.172975 3.887437 2.619800 2.679881 23 C 8.505730 8.405350 6.089171 4.793031 4.887758 24 C 8.792852 8.376999 6.049970 4.835029 4.714241 25 C 10.190598 9.648030 7.335086 6.190037 5.939846 26 C 11.280837 10.866061 8.499039 7.333470 7.180809 27 C 12.570754 12.058860 9.709666 8.584827 8.346715 28 C 12.874728 12.167455 9.904965 8.852591 8.465648 29 C 11.940604 11.100746 8.933449 7.939702 7.450644 30 C 10.577305 9.797475 7.604978 6.570282 6.121333 31 C 14.269986 13.503943 11.266844 10.247657 9.819873 32 H 1.080236 3.137226 4.463162 4.871249 5.415292 33 H 3.151148 1.079554 2.875935 4.062160 4.426031 34 H 5.111411 5.455373 4.160072 2.758439 2.217991 35 H 7.357927 6.902349 6.352154 5.383923 3.811580 36 H 5.944012 4.883079 2.756832 2.175855 2.211829 37 H 9.280394 9.329738 7.031203 5.733945 5.865827 38 H 11.217000 10.979265 8.583649 7.387448 7.379609 39 H 13.424740 12.994874 10.614524 9.476351 9.296440 40 H 12.362270 11.380570 9.328234 8.420024 7.829781 41 H 9.898650 8.991812 6.910745 5.949469 5.391913 42 H 4.146411 2.666620 1.086123 2.177527 2.913914 43 H 3.904324 3.175797 1.092841 2.119793 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781829 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639225 3.739879 4.070971 3.655338 2.644569 22 C 3.098709 4.144583 4.660771 4.595729 3.858133 23 C 4.749009 5.604983 6.334495 6.635170 6.124399 24 C 4.811395 5.542662 5.966604 6.145823 5.721622 25 C 6.043955 6.588922 6.820163 7.023068 6.761751 26 C 7.161129 7.706970 8.047608 8.346248 8.090299 27 C 8.347423 8.780917 8.986856 9.287711 9.134575 28 C 8.575590 8.889836 8.868612 9.090871 9.046417 29 C 7.677619 7.950247 7.780235 7.900438 7.887819 30 C 6.370747 6.748993 6.679510 6.776604 6.657957 31 C 9.930849 10.168227 10.061433 10.287592 10.318177 32 H 5.552585 6.185623 6.878979 6.532076 5.709918 33 H 5.514328 6.117251 6.007284 4.923622 3.922199 34 H 1.082048 2.112145 3.396917 3.863786 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478095 4.393594 4.389311 3.711922 2.709435 37 H 5.579433 6.380674 7.197258 7.603378 7.135738 38 H 7.264127 7.900847 8.421271 8.772869 8.435977 39 H 9.232924 9.676660 9.953496 10.304646 10.143015 40 H 8.135346 8.303522 7.946621 7.991613 8.076158 41 H 5.778299 6.116235 5.891932 5.864616 5.767106 42 H 4.308442 5.250510 5.277285 4.279115 2.972927 43 H 4.677028 5.874029 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539610 1.475930 0.000000 26 C 6.093737 4.721155 3.028610 2.508383 1.400587 27 C 7.279504 5.973870 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209334 4.270314 2.794514 29 C 6.492414 5.521795 4.950471 3.765377 2.422025 30 C 5.132770 4.136953 3.768391 2.486258 1.400036 31 C 8.829587 7.727411 6.620470 5.705550 4.229765 32 H 6.297053 7.320486 9.048922 9.455296 10.881069 33 H 5.004239 6.457194 8.793362 8.604244 9.780488 34 H 2.955120 3.066150 4.302757 4.668338 5.993429 35 H 4.916756 5.316834 6.744166 6.290520 6.954560 36 H 1.085129 2.129934 4.480062 3.913370 4.952058 37 H 4.931858 3.482863 1.080094 2.211295 2.943436 38 H 6.288318 4.840449 2.737642 2.738092 2.162679 39 H 8.220296 6.865257 5.071065 4.653253 3.404501 40 H 6.953423 6.157559 5.889796 4.632796 3.404734 41 H 4.484232 3.744111 4.035089 2.678957 2.147580 42 H 2.758801 4.154201 6.486343 6.218794 7.371942 43 H 3.081957 4.118639 6.094783 6.157268 7.448092 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914072 13.229636 13.601016 12.716242 11.343640 33 H 11.051749 12.176313 12.170682 11.035428 9.787380 34 H 6.966135 8.225437 8.627734 7.874551 6.548991 35 H 8.135611 8.953964 8.743192 7.664229 6.696410 36 H 6.254278 7.324232 7.326285 6.256826 4.969238 37 H 2.922788 4.252807 5.282605 5.303616 4.304191 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612770 9.734916 9.782078 8.715194 7.447387 43 H 8.515128 9.743159 10.027339 9.145531 7.828122 31 32 33 34 35 31 C 0.000000 32 H 15.008777 0.000000 33 H 13.459418 4.166778 0.000000 34 H 10.014483 5.505071 6.080302 0.000000 35 H 9.845694 7.895451 7.002134 4.191046 0.000000 36 H 8.644335 6.866967 4.866065 3.964625 5.170744 37 H 6.622290 9.745367 9.771673 5.007311 7.547350 38 H 4.583020 11.782023 11.258141 6.909647 8.579240 39 H 2.675574 14.046865 13.148587 9.030514 9.907939 40 H 2.676266 13.178794 11.221712 8.456116 7.752671 41 H 4.596075 10.709178 8.915589 6.112012 5.939288 42 H 11.090704 5.195540 2.573252 4.784617 6.269202 43 H 11.391911 4.810915 3.530573 4.754608 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591053 2.279944 0.000000 39 H 8.313211 4.706318 2.453945 0.000000 40 H 6.588378 6.321215 4.956457 4.302970 0.000000 41 H 4.192263 4.776101 4.296114 4.955309 2.475528 42 H 2.492067 7.491974 8.824308 10.689315 8.994958 43 H 3.226167 6.971183 8.516677 10.593776 9.603713 41 42 43 41 H 0.000000 42 H 6.655166 0.000000 43 H 7.230207 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257181 0.0643489 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7254585395 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6913148738 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000011 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1509. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2024 750. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1509. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2355 1833. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001376 -0.000000226 -0.000000094 2 9 -0.000000263 -0.000001764 -0.000000069 3 9 -0.000001299 0.000001144 0.000000204 4 8 0.000001100 0.000000581 -0.000000116 5 1 0.000001275 0.000000740 -0.000000068 6 7 0.000000138 0.000001937 0.000000048 7 7 0.000001012 0.000001361 -0.000000077 8 7 0.000000440 0.000001797 0.000000101 9 7 0.000000074 -0.000000099 -0.000000026 10 7 -0.000001071 -0.000001950 0.000000098 11 6 0.000000851 0.000001671 -0.000000111 12 6 -0.000000393 0.000002258 -0.000000064 13 6 0.000000305 0.000001706 0.000000057 14 6 0.000000496 0.000001022 0.000000097 15 6 -0.000000380 0.000000295 -0.000000074 16 6 0.000000089 -0.000000493 0.000000031 17 6 -0.000000415 -0.000001001 0.000000057 18 6 -0.000001431 -0.000001047 -0.000000013 19 6 -0.000001322 -0.000000013 0.000000069 20 6 -0.000000901 0.000000282 0.000000201 21 6 0.000000075 0.000000546 0.000000079 22 6 0.000000357 0.000000086 -0.000000157 23 6 0.000001088 -0.000000718 -0.000000153 24 6 0.000000516 -0.000000629 0.000000027 25 6 0.000000115 -0.000000866 -0.000000038 26 6 0.000000502 -0.000001235 -0.000000064 27 6 0.000000236 -0.000001553 -0.000000055 28 6 -0.000000478 -0.000001442 -0.000000021 29 6 -0.000000919 -0.000001042 0.000000040 30 6 -0.000000616 -0.000000763 0.000000069 31 6 -0.000000930 -0.000001677 0.000000029 32 1 0.000001212 0.000001417 -0.000000032 33 1 -0.000000704 0.000002415 0.000000118 34 1 0.000000648 -0.000000635 -0.000000065 35 1 -0.000001668 -0.000001373 0.000000073 36 1 -0.000000448 0.000000921 0.000000008 37 1 0.000001665 -0.000001066 -0.000000151 38 1 0.000001169 -0.000001259 -0.000000122 39 1 0.000000614 -0.000001769 -0.000000095 40 1 -0.000001548 -0.000001020 0.000000122 41 1 -0.000000993 -0.000000523 0.000000092 42 1 -0.000000272 0.000001907 0.000000053 43 1 0.000000695 0.000002078 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002415 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 0.000000367 RMS 0.000000103 Search for a local minimum. Step number 174 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= 4.55D-13 DEPred=-5.06D-11 R=-8.99D-03 Trust test=-8.99D-03 RLast= 5.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-3.06677192D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57993 0.42007 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 -0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 0.00000 0.00000 0.00000 2.97855 R22 2.77334 -0.00000 -0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 -0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 0.00000 0.00000 -0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 -0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 0.00000 -0.00000 2.04716 A1 1.55417 0.00000 -0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86616 A3 1.79420 0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 0.00000 0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 0.00000 -0.00000 0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 -0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 -0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 -0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 0.00000 -0.00000 0.00000 0.00000 2.00804 A24 2.11434 -0.00000 0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 -0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09809 0.00000 0.00000 0.00000 0.00000 2.09810 A32 2.08312 -0.00000 0.00000 -0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 0.00000 -0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 -0.00000 -0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 -0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 0.00000 0.00000 1.99233 A50 2.19525 0.00000 0.00000 -0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 0.00000 -0.00000 0.00000 0.00000 2.10238 A54 2.24898 0.00000 0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 0.00000 0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 -0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07705 0.00000 -0.00000 0.00000 0.00000 2.07705 A61 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 0.00000 -0.00000 0.00000 2.10250 A63 2.07312 -0.00000 -0.00000 0.00000 0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 0.00000 -0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 -0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 -0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84934 0.00000 0.00000 0.00001 0.00002 -0.84932 D6 1.68032 -0.00000 0.00000 0.00001 0.00002 1.68034 D7 2.90251 0.00000 0.00000 0.00001 0.00001 2.90253 D8 -0.00796 0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11802 0.00000 -0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01966 -0.00000 0.00000 0.00001 0.00001 0.01967 D20 -0.84166 -0.00000 -0.00000 -0.00002 -0.00003 -0.84169 D21 -2.99532 -0.00000 -0.00000 -0.00002 -0.00003 -2.99534 D22 1.21493 -0.00000 -0.00000 -0.00002 -0.00003 1.21490 D23 2.27162 -0.00000 -0.00001 -0.00003 -0.00003 2.27158 D24 0.11796 -0.00000 -0.00001 -0.00003 -0.00004 0.11793 D25 -1.95498 -0.00000 -0.00001 -0.00003 -0.00004 -1.95502 D26 -0.00365 0.00000 -0.00000 0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 0.00000 0.00001 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13483 D30 1.17678 -0.00000 -0.00000 -0.00001 -0.00001 1.17677 D31 -1.31006 -0.00000 0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61581 -0.00000 0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 -0.00000 0.00000 -0.00000 -0.00000 -2.99543 D34 0.80093 -0.00000 0.00000 -0.00000 -0.00000 0.80093 D35 -0.50483 -0.00000 0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89807 -0.00000 0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 -0.00000 -0.00000 2.89828 D38 1.59253 -0.00000 0.00000 -0.00000 -0.00000 1.59253 D39 -0.03306 -0.00000 -0.00000 -0.00000 -0.00000 -0.03307 D40 -2.58384 -0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44362 0.00000 -0.00000 -0.00000 -0.00000 2.44362 D42 -0.10715 0.00000 -0.00000 -0.00000 -0.00000 -0.10716 D43 0.08074 -0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 0.00000 0.00000 0.00001 0.00001 -2.87879 D48 0.27920 0.00000 0.00000 0.00000 0.00001 0.27920 D49 -0.25760 0.00000 0.00000 0.00001 0.00001 -0.25760 D50 2.90040 -0.00000 0.00000 0.00000 0.00000 2.90040 D51 2.30480 0.00000 0.00000 0.00001 0.00001 2.30481 D52 -0.82038 0.00000 0.00000 0.00001 0.00001 -0.82038 D53 0.02713 0.00000 -0.00000 -0.00001 -0.00001 0.02712 D54 3.06912 -0.00000 -0.00000 -0.00001 -0.00001 3.06911 D55 -2.54456 -0.00000 -0.00000 -0.00001 -0.00001 -2.54457 D56 0.49742 -0.00000 -0.00000 -0.00001 -0.00001 0.49741 D57 1.18261 -0.00000 -0.00000 -0.00001 -0.00001 1.18260 D58 -2.05859 -0.00000 -0.00000 -0.00001 -0.00001 -2.05860 D59 -0.23421 -0.00000 -0.00000 -0.00000 -0.00000 -0.23422 D60 -2.57215 -0.00000 -0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 0.00000 0.00000 -0.05683 D63 3.12939 -0.00000 -0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 -0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 -0.00000 -0.00000 -2.84725 D68 0.46482 0.00000 -0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00000 0.00000 2.70798 D73 2.79024 -0.00000 0.00000 0.00001 0.00001 2.79025 D74 -0.24872 0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05478 -0.00000 -0.00001 0.00000 -0.00001 -0.05478 D76 3.07015 -0.00000 -0.00001 -0.00000 -0.00001 3.07014 D77 1.28103 -0.00000 -0.00000 0.00000 -0.00000 1.28103 D78 -1.87723 -0.00000 -0.00001 -0.00000 -0.00001 -1.87723 D79 -2.67222 -0.00000 -0.00001 0.00000 -0.00000 -2.67222 D80 0.45271 -0.00000 -0.00001 -0.00000 -0.00001 0.45270 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00001 3.13899 D83 -3.12192 -0.00000 -0.00000 0.00000 -0.00000 -3.12192 D84 0.00956 0.00000 -0.00000 0.00000 0.00000 0.00956 D85 -2.95257 -0.00000 -0.00000 0.00002 0.00001 -2.95256 D86 0.18959 -0.00000 -0.00000 0.00001 0.00001 0.18960 D87 0.19956 -0.00000 -0.00000 0.00001 0.00001 0.19957 D88 -2.94146 -0.00000 -0.00000 0.00001 0.00001 -2.94145 D89 -3.13207 -0.00000 -0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 -0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 0.00000 -0.00000 0.00000 0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 -0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 0.00000 0.00149 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 0.000023 0.000004 NO Predicted change in Energy=-4.071666D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721788 5.243771 7.310617 2 9 0 -1.084173 8.017435 3.886561 3 9 0 3.937978 9.708422 4.055872 4 8 0 3.114096 5.633796 4.849461 5 1 0 3.284152 5.418550 3.910723 6 7 0 5.213036 7.482198 0.928345 7 7 0 4.354795 6.046516 2.436344 8 7 0 4.959651 7.083867 3.063294 9 7 0 2.065418 7.505622 8.473204 10 7 0 -0.534325 9.408710 15.377024 11 6 0 4.530813 6.334493 1.159240 12 6 0 5.460285 7.926989 2.149623 13 6 0 4.959975 7.156856 4.514401 14 6 0 3.561059 6.918546 5.052950 15 6 0 2.448735 8.030811 4.953217 16 6 0 1.090563 7.559632 4.613997 17 6 0 0.150184 8.435692 4.211075 18 6 0 0.392178 9.854506 4.357265 19 6 0 1.681684 10.263484 4.334095 20 6 0 2.691147 9.395241 4.469477 21 6 0 3.116191 7.540183 6.305734 22 6 0 2.334968 6.873600 7.367693 23 6 0 1.062581 5.467385 8.877199 24 6 0 1.343706 6.721207 9.345024 25 6 0 0.941882 7.282064 10.649763 26 6 0 0.408171 6.470603 11.658886 27 6 0 0.024733 7.012435 12.875020 28 6 0 0.177409 8.385437 13.100775 29 6 0 0.716132 9.205944 12.103700 30 6 0 1.093968 8.652879 10.890259 31 6 0 -0.216137 8.951364 14.359661 32 1 0 4.154130 5.693250 0.375769 33 1 0 5.983890 8.833316 2.413905 34 1 0 0.855412 6.507566 4.707201 35 1 0 -0.445390 10.491026 4.637718 36 1 0 3.761018 8.313043 6.711184 37 1 0 0.503642 4.675715 9.354116 38 1 0 0.298303 5.402914 11.505205 39 1 0 -0.386218 6.376952 13.651021 40 1 0 0.835018 10.268807 12.280764 41 1 0 1.511553 9.282072 10.113532 42 1 0 5.357472 8.124368 4.806941 43 1 0 5.603527 6.368728 4.913146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224058 0.000000 3 F 5.952980 5.301896 0.000000 4 O 2.854458 4.922843 4.232156 0.000000 5 H 3.745772 5.083016 4.341838 0.977998 0.000000 6 N 7.611357 6.977991 4.045154 4.816356 4.107774 7 N 5.597826 5.964061 4.025688 2.744595 1.927280 8 N 5.648846 6.170668 2.986188 2.949436 2.509723 9 N 2.566254 5.587412 5.279359 4.211291 5.163082 10 N 9.354340 11.587437 12.176199 11.763951 12.727066 11 C 6.849798 6.465188 4.486126 4.014449 3.156545 12 C 6.914613 6.771637 3.020713 4.248819 3.758895 13 C 4.686637 6.137305 2.786614 2.416453 2.488878 14 C 3.359292 4.913879 2.986577 1.375415 1.905610 15 C 3.722012 3.690444 2.416081 2.489810 2.934046 16 C 3.610182 2.338424 3.610619 2.803386 3.144942 17 C 4.718629 1.343088 3.998914 4.128309 4.360632 18 C 5.634627 2.403332 3.561582 5.046334 5.314190 19 C 5.835992 3.590959 2.340163 4.873543 5.120599 20 C 5.123127 4.060934 1.350459 3.804174 4.059301 21 C 2.868389 4.870649 3.230863 2.398968 3.204000 22 C 1.742294 5.011703 4.644783 2.913013 3.868948 23 C 1.714274 6.001481 7.035588 4.523171 5.440923 24 C 2.542553 6.113069 6.605212 4.952457 5.915562 25 C 3.989084 7.098350 7.638272 6.409275 7.373845 26 C 4.705120 8.064044 8.986035 7.374995 8.331393 27 C 6.080358 9.112194 10.017944 8.709444 9.670725 28 C 6.766174 9.307457 9.884455 9.180406 10.144523 29 C 6.299508 8.495588 8.683336 8.434125 9.384240 30 C 4.982972 7.362056 7.477393 7.048902 7.998232 31 C 8.197001 10.550428 11.135434 10.608517 11.572084 32 H 7.362773 6.720664 5.450824 4.593378 3.650783 33 H 7.418095 7.265804 2.765434 4.940099 4.603224 34 H 3.020854 2.591360 4.491316 2.425978 2.778329 35 H 6.274929 2.662880 4.490537 6.025567 6.337824 36 H 3.733390 5.616205 3.004843 3.326092 4.055622 37 H 2.445906 6.601697 8.074292 5.293799 6.157400 38 H 4.432404 8.172557 9.342227 7.230555 8.160374 39 H 6.777058 9.925875 11.039214 9.501155 10.452921 40 H 7.123180 8.900258 8.808589 9.049960 9.979020 41 H 4.920204 6.863837 6.539461 6.602159 7.519558 42 H 5.271093 6.507943 2.255725 3.352236 3.524671 43 H 4.699073 6.964011 3.829168 2.596430 2.699479 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175142 6.619208 6.149926 0.000000 10 N 15.668693 14.236188 13.682712 7.618605 0.000000 11 C 1.354979 1.320950 2.090666 7.806650 15.402981 12 C 1.323061 2.200114 1.340256 7.189600 14.597774 13 C 3.609666 2.432575 1.452942 4.916524 12.379610 14 C 4.478739 2.870032 2.437647 3.778853 11.382424 15 C 4.913444 3.728960 3.282257 3.579534 10.929456 16 C 5.530353 4.205580 4.195340 3.980796 11.040928 17 C 6.108841 5.151368 5.125994 4.764336 11.229146 18 C 6.373852 5.821774 5.496600 5.025728 11.067621 19 C 5.639604 5.341330 4.740251 4.988515 11.295469 20 C 4.749660 4.256209 3.530710 4.471244 11.374464 21 C 5.772039 4.328667 3.757657 2.408992 9.955198 22 C 7.079468 5.392770 5.045892 1.301639 8.877444 23 C 9.190757 7.256629 7.183429 2.307229 7.767360 24 C 9.294692 7.566487 7.257183 1.377042 6.865472 25 C 10.620206 8.979689 8.586982 2.459618 5.389694 26 C 11.800617 10.040466 9.745576 3.737151 4.831700 27 C 13.033120 11.342327 10.983100 4.876845 3.509231 28 C 13.203842 11.689790 11.194416 5.074748 2.595180 29 C 12.168895 10.801834 10.209780 4.229914 3.509901 30 C 10.843290 9.428403 8.869424 2.846413 4.832565 31 C 14.561409 13.095688 12.565200 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556627 16.150044 33 H 2.150959 3.228113 2.128696 7.337049 14.521042 34 H 5.849662 4.197027 4.458625 4.079585 11.144197 35 H 7.404746 6.902281 6.580427 5.470626 10.794073 36 H 6.019958 4.874831 4.031712 2.575209 9.733819 37 H 10.052281 8.035300 8.076488 3.350152 7.730073 38 H 11.846856 9.955581 9.788750 4.091101 5.632997 39 H 13.944164 12.180122 11.881835 5.839024 3.491787 40 H 12.482373 11.275157 10.588588 4.862776 3.493093 41 H 10.065196 8.802957 8.150297 2.480568 5.648540 42 H 3.934050 3.307954 2.069108 4.966079 12.169201 43 H 4.155832 2.792436 2.085174 5.146334 12.506297 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536848 0.000000 14 C 4.054938 3.612939 1.517824 0.000000 15 C 4.648313 4.115866 2.694936 1.576180 0.000000 16 C 5.027090 5.030165 3.891593 2.589792 1.477062 17 C 5.737478 5.718876 4.986133 3.826821 2.449090 18 C 6.304455 5.854460 5.307238 4.375573 2.812552 19 C 5.799502 4.950652 4.520049 3.903513 2.440596 20 C 4.869314 3.899438 3.187470 2.689090 1.467799 21 C 5.471860 4.787239 2.599106 1.467585 1.586037 22 C 6.607364 6.172964 3.887437 2.619800 2.679883 23 C 8.505728 8.405340 6.089170 4.793030 4.887761 24 C 8.792853 8.376988 6.049967 4.835028 4.714246 25 C 10.190602 9.648020 7.335081 6.190036 5.939854 26 C 11.280837 10.866048 8.499030 7.333467 7.180818 27 C 12.570755 12.058847 9.709656 8.584823 8.346726 28 C 12.874734 12.167444 9.904957 8.852590 8.465659 29 C 11.940613 11.100737 8.933444 7.939702 7.450655 30 C 10.577313 9.797467 7.604975 6.570283 6.121342 31 C 14.269992 13.503931 11.266833 10.247655 9.819886 32 H 1.080236 3.137226 4.463161 4.871253 5.415311 33 H 3.151148 1.079553 2.875936 4.062144 4.425996 34 H 5.111415 5.455349 4.160071 2.758437 2.217991 35 H 7.357933 6.902311 6.352154 5.383926 3.811582 36 H 5.944017 4.883072 2.756832 2.175855 2.211829 37 H 9.280391 9.329728 7.031202 5.733944 5.865831 38 H 11.216995 10.979250 8.583637 7.387443 7.379617 39 H 13.424739 12.994860 10.614511 9.476346 9.296451 40 H 12.362282 11.380563 9.328231 8.420025 7.829792 41 H 9.898662 8.991806 6.910747 5.949472 5.391921 42 H 4.146413 2.666622 1.086123 2.177527 2.913914 43 H 3.904318 3.175808 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781831 2.387771 1.353006 0.000000 20 C 2.439716 2.728369 2.347077 1.338354 0.000000 21 C 2.639227 3.739884 4.070978 3.655344 2.644568 22 C 3.098713 4.144593 4.660784 4.595738 3.858133 23 C 4.749018 5.605000 6.334514 6.635183 6.124401 24 C 4.811408 5.542687 5.966633 6.145841 5.721626 25 C 6.043974 6.588957 6.820203 7.023093 6.761758 26 C 7.161152 7.707011 8.047653 8.346277 8.090307 27 C 8.347450 8.780965 8.986909 9.287745 9.134587 28 C 8.575617 8.889884 8.868668 9.090907 9.046429 29 C 7.677642 7.950290 7.780285 7.900471 7.887831 30 C 6.370766 6.749029 6.679553 6.776632 6.657966 31 C 9.930879 10.168280 10.061494 10.287632 10.318191 32 H 5.552603 6.185641 6.879000 6.532104 5.709948 33 H 5.514283 6.117194 6.007222 4.923565 3.922154 34 H 1.082048 2.112145 3.396917 3.863788 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478096 4.393599 4.389320 3.711928 2.709433 37 H 5.579443 6.380692 7.197278 7.603391 7.135740 38 H 7.264149 7.900887 8.421314 8.772896 8.435985 39 H 9.232953 9.676710 9.953551 10.304681 10.143026 40 H 8.135370 8.303564 7.946672 7.991647 8.076170 41 H 5.778314 6.116263 5.891968 5.864640 5.767113 42 H 4.308440 5.250507 5.277284 4.279115 2.972926 43 H 4.677027 5.874027 6.294267 5.557453 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539610 1.475930 0.000000 26 C 6.093735 4.721154 3.028611 2.508383 1.400587 27 C 7.279502 5.973870 4.409863 3.779600 2.421906 28 C 7.451408 6.309433 5.209334 4.270314 2.794514 29 C 6.492415 5.521795 4.950471 3.765377 2.422025 30 C 5.132772 4.136954 3.768391 2.486258 1.400036 31 C 8.829586 7.727410 6.620470 5.705550 4.229765 32 H 6.297060 7.320490 9.048922 9.455301 10.881077 33 H 5.004221 6.457177 8.793346 8.604227 9.780470 34 H 2.955119 3.066151 4.302764 4.668348 5.993444 35 H 4.916768 5.316853 6.744193 6.290559 6.954614 36 H 1.085129 2.129933 4.480061 3.913368 4.952055 37 H 4.931858 3.482862 1.080094 2.211295 2.943435 38 H 6.288315 4.840447 2.737644 2.738092 2.162679 39 H 8.220293 6.865255 5.071066 4.653253 3.404501 40 H 6.953425 6.157560 5.889796 4.632796 3.404734 41 H 4.484235 3.744113 4.035088 2.678957 2.147580 42 H 2.758803 4.154202 6.486342 6.218792 7.371938 43 H 3.081955 4.118637 6.094778 6.157261 7.448080 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914076 13.229643 13.601028 12.716258 11.343654 33 H 11.051729 12.176292 12.170662 11.035409 9.787363 34 H 6.966155 8.225460 8.627756 7.874569 6.549006 35 H 8.135672 8.954036 8.743267 7.664298 6.696467 36 H 6.254272 7.324225 7.326279 6.256823 4.969236 37 H 2.922790 4.252808 5.282605 5.303615 4.304189 38 H 1.084274 2.131149 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392273 2.144589 1.083313 42 H 8.612761 9.734906 9.782070 8.715190 7.447385 43 H 8.515111 9.743138 10.027320 9.145518 7.828112 31 32 33 34 35 31 C 0.000000 32 H 15.008790 0.000000 33 H 13.459397 4.166778 0.000000 34 H 10.014507 5.505085 6.080264 0.000000 35 H 9.845776 7.895470 7.002070 4.191046 0.000000 36 H 8.644329 6.866974 4.866051 3.964624 5.170758 37 H 6.622291 9.745366 9.771657 5.007319 7.547378 38 H 4.583019 11.782022 11.258121 6.909666 8.579297 39 H 2.675573 14.046869 13.148566 9.030538 9.908014 40 H 2.676266 13.178813 11.221694 8.456134 7.752740 41 H 4.596074 10.709196 8.915572 6.112022 5.939337 42 H 11.090694 5.195541 2.573253 4.784615 6.269203 43 H 11.391890 4.810905 3.530591 4.754607 7.325203 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591045 2.279948 0.000000 39 H 8.313203 4.706320 2.453945 0.000000 40 H 6.588376 6.321214 4.956457 4.302970 0.000000 41 H 4.192264 4.776099 4.296114 4.955309 2.475528 42 H 2.492068 7.491973 8.824298 10.689302 8.994956 43 H 3.226165 6.971179 8.516657 10.593752 9.603701 41 42 43 41 H 0.000000 42 H 6.655169 0.000000 43 H 7.230203 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257169 0.0643488 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7244961192 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6903524777 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000037 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1797 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2928 1784. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001305 -0.000000290 -0.000000131 2 9 -0.000000128 -0.000001714 0.000000039 3 9 -0.000001140 0.000001103 0.000000027 4 8 0.000001083 0.000000546 0.000000007 5 1 0.000001294 0.000000831 -0.000000137 6 7 0.000000058 0.000002079 -0.000000043 7 7 0.000000749 0.000001705 0.000000054 8 7 0.000000041 0.000001698 -0.000000233 9 7 -0.000000000 -0.000000203 0.000000161 10 7 -0.000001229 -0.000001919 0.000000020 11 6 0.000000746 0.000001549 0.000000025 12 6 0.000000357 0.000001920 0.000000411 13 6 0.000000306 0.000001620 -0.000000014 14 6 0.000000629 0.000001145 -0.000000223 15 6 -0.000000076 -0.000000077 0.000000217 16 6 -0.000000046 -0.000000606 -0.000000140 17 6 -0.000000599 -0.000000888 -0.000000050 18 6 -0.000001046 -0.000000816 0.000000194 19 6 -0.000001671 -0.000000558 0.000000230 20 6 -0.000001095 0.000000946 -0.000000188 21 6 -0.000000199 0.000000552 0.000000040 22 6 0.000000516 0.000000076 0.000000045 23 6 0.000001239 -0.000000672 0.000000026 24 6 0.000000469 -0.000000555 -0.000000206 25 6 0.000000197 -0.000000901 -0.000000037 26 6 0.000000601 -0.000001181 -0.000000030 27 6 0.000000262 -0.000001394 -0.000000127 28 6 -0.000000606 -0.000001372 0.000000134 29 6 -0.000001010 -0.000001198 0.000000140 30 6 -0.000000624 -0.000000783 0.000000035 31 6 -0.000000737 -0.000001760 -0.000000105 32 1 0.000001075 0.000001478 -0.000000123 33 1 -0.000000604 0.000002407 0.000000027 34 1 0.000000623 -0.000000750 -0.000000048 35 1 -0.000001639 -0.000001403 0.000000148 36 1 -0.000000372 0.000001008 0.000000055 37 1 0.000001637 -0.000001076 -0.000000158 38 1 0.000001179 -0.000001314 -0.000000153 39 1 0.000000566 -0.000001774 -0.000000101 40 1 -0.000001593 -0.000000989 0.000000100 41 1 -0.000000972 -0.000000526 0.000000084 42 1 -0.000000278 0.000001976 0.000000071 43 1 0.000000731 0.000002083 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002407 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 0.000000568 RMS 0.000000140 Search for a local minimum. Step number 175 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -1.23D-11 DEPred=-4.07D-11 R= 3.02D-01 Trust test= 3.02D-01 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-4.39938095D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.21705 0.47411 0.30884 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 -0.00000 0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 0.00000 3.23951 R3 2.53807 -0.00000 0.00000 -0.00000 0.00000 2.53807 R4 2.55200 0.00000 -0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 -0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 0.00000 -0.00000 0.00000 -0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 -0.00000 0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R20 2.06517 -0.00000 0.00000 -0.00000 0.00000 2.06517 R21 2.97855 0.00000 -0.00000 -0.00000 -0.00000 2.97855 R22 2.77333 0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99718 R26 2.54527 0.00000 -0.00000 0.00000 -0.00000 2.54527 R27 2.04477 0.00000 -0.00000 0.00000 0.00000 2.04477 R28 2.73388 -0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 -0.00000 0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 0.00000 0.00000 -0.00000 0.00000 2.04108 R36 2.78910 -0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 0.00000 -0.00000 0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 0.00000 -0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 -0.00000 0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 0.00000 2.71223 R45 2.61922 -0.00000 0.00000 -0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 -0.00000 0.00000 -0.00000 0.00000 1.55417 A2 1.86616 -0.00000 -0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 -0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 -0.00000 0.00000 -0.00000 0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 -0.00000 -0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 -0.00000 0.00000 1.87555 A20 1.90564 -0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 0.00000 -0.00000 0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 0.00000 0.00000 2.11434 A25 2.11269 0.00000 -0.00000 0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 0.00000 -0.00000 2.07616 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09810 -0.00000 -0.00000 0.00000 -0.00000 2.09810 A32 2.08312 0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 -0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 -0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00000 2.11885 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 0.00000 -0.00000 0.00000 2.19298 A45 2.02696 0.00000 0.00000 -0.00000 0.00000 2.02696 A46 2.12946 -0.00000 -0.00000 0.00000 -0.00000 2.12946 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 -0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 0.00000 -0.00000 1.93177 A53 2.10238 -0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 -0.00000 0.00000 -0.00000 1.99704 A56 2.07819 0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 -0.00000 0.00000 -0.00000 0.00000 2.20792 A58 2.11825 -0.00000 0.00000 -0.00000 0.00000 2.11825 A59 2.08788 0.00000 -0.00000 0.00000 0.00000 2.08788 A60 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 0.00000 -0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 0.00000 -0.00000 2.07312 A64 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 0.00000 -0.00000 0.00000 2.09371 A70 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 0.00000 0.00000 -0.00000 0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D1 0.00667 0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 0.00000 0.00000 -0.00000 0.00000 3.13245 D3 -0.00769 0.00000 0.00000 -0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 -0.00000 0.00000 -0.00000 3.12291 D5 -0.84932 -0.00000 -0.00001 -0.00000 -0.00001 -0.84933 D6 1.68034 0.00000 -0.00001 0.00000 -0.00001 1.68033 D7 2.90253 -0.00000 -0.00001 0.00000 -0.00001 2.90251 D8 -0.00796 0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 0.00000 0.00000 3.11801 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 -0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 -0.00001 -0.00000 -0.00001 0.01967 D20 -0.84169 0.00000 0.00002 -0.00000 0.00002 -0.84167 D21 -2.99534 0.00000 0.00002 -0.00000 0.00002 -2.99533 D22 1.21490 0.00000 0.00002 -0.00000 0.00002 1.21492 D23 2.27158 0.00000 0.00002 0.00000 0.00002 2.27161 D24 0.11793 0.00000 0.00002 0.00000 0.00002 0.11795 D25 -1.95502 0.00000 0.00002 0.00000 0.00002 -1.95499 D26 -0.00365 -0.00000 -0.00000 0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 0.00000 -0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 -0.00000 0.00000 -3.13483 D30 1.17677 0.00000 0.00000 0.00000 0.00000 1.17677 D31 -1.31006 0.00000 0.00000 -0.00000 0.00000 -1.31006 D32 -2.61582 0.00000 0.00000 -0.00000 0.00000 -2.61582 D33 -2.99543 0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 0.00000 0.00000 -0.00000 0.00000 0.80093 D35 -0.50483 -0.00000 0.00000 -0.00000 0.00000 -0.50483 D36 -0.89807 0.00000 0.00000 0.00000 0.00000 -0.89807 D37 2.89828 0.00000 0.00000 -0.00000 0.00000 2.89829 D38 1.59253 0.00000 0.00000 -0.00000 0.00000 1.59253 D39 -0.03307 0.00000 0.00000 -0.00000 0.00000 -0.03307 D40 -2.58384 0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 0.00000 0.00000 0.00000 0.00000 2.44362 D42 -0.10716 0.00000 0.00000 0.00000 0.00000 -0.10716 D43 0.08074 -0.00000 -0.00000 0.00000 -0.00000 0.08074 D44 2.67714 0.00000 -0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 0.00000 0.00000 -2.39860 D46 0.19780 0.00000 0.00000 0.00000 0.00000 0.19780 D47 -2.87879 -0.00000 -0.00001 0.00000 -0.00001 -2.87880 D48 0.27920 -0.00000 -0.00000 0.00000 -0.00000 0.27920 D49 -0.25760 -0.00000 -0.00001 -0.00000 -0.00001 -0.25760 D50 2.90040 -0.00000 -0.00000 -0.00000 -0.00000 2.90040 D51 2.30481 -0.00000 -0.00001 -0.00000 -0.00001 2.30481 D52 -0.82038 -0.00000 -0.00001 -0.00000 -0.00001 -0.82038 D53 0.02712 -0.00000 0.00001 0.00000 0.00001 0.02712 D54 3.06911 -0.00000 0.00001 -0.00000 0.00001 3.06911 D55 -2.54457 0.00000 0.00001 0.00000 0.00001 -2.54457 D56 0.49741 0.00000 0.00001 0.00000 0.00001 0.49742 D57 1.18260 0.00000 0.00001 0.00000 0.00001 1.18261 D58 -2.05860 0.00000 0.00001 -0.00000 0.00001 -2.05859 D59 -0.23422 -0.00000 0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 0.00000 0.00000 0.00000 0.00000 -2.57215 D61 2.28111 -0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 -0.00000 0.00000 3.12939 D64 -0.20668 0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 -0.00000 0.00000 -0.00000 2.91833 D67 -2.84725 0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46482 -0.00000 0.00000 0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 -0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 -0.00000 -0.00000 2.70798 D73 2.79025 0.00000 -0.00000 -0.00000 -0.00000 2.79024 D74 -0.24871 -0.00000 -0.00000 0.00000 -0.00000 -0.24871 D75 -0.05478 0.00000 0.00000 -0.00000 -0.00000 -0.05478 D76 3.07014 0.00000 0.00000 -0.00000 0.00000 3.07014 D77 1.28103 -0.00000 -0.00000 -0.00000 -0.00000 1.28103 D78 -1.87723 0.00000 0.00000 -0.00000 0.00000 -1.87723 D79 -2.67222 -0.00000 -0.00000 -0.00000 -0.00000 -2.67222 D80 0.45270 0.00000 0.00000 -0.00000 0.00000 0.45271 D81 0.00751 -0.00000 -0.00000 0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 -0.00000 0.00000 -0.00000 3.13899 D83 -3.12192 0.00000 -0.00000 -0.00000 -0.00000 -3.12192 D84 0.00956 -0.00000 -0.00000 0.00000 -0.00000 0.00956 D85 -2.95256 -0.00000 -0.00001 0.00000 -0.00001 -2.95257 D86 0.18960 -0.00000 -0.00001 0.00000 -0.00001 0.18959 D87 0.19957 -0.00000 -0.00001 0.00000 -0.00001 0.19956 D88 -2.94145 0.00000 -0.00001 0.00000 -0.00001 -2.94146 D89 -3.13207 0.00000 0.00000 -0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 -0.00000 0.00000 0.02179 D91 0.00896 0.00000 0.00000 -0.00000 0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 0.00000 -0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 -0.00000 0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 -0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 0.00000 -0.00000 -0.00437 D105 0.00335 0.00000 0.00000 -0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 -0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 -0.00000 0.00000 -0.00000 0.00149 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 0.000013 0.000004 NO Predicted change in Energy=-6.030648D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721800 5.243768 7.310620 2 9 0 -1.084178 8.017427 3.886583 3 9 0 3.937970 9.708417 4.055856 4 8 0 3.114103 5.633793 4.849462 5 1 0 3.284148 5.418552 3.910721 6 7 0 5.213043 7.482203 0.928342 7 7 0 4.354775 6.046532 2.436337 8 7 0 4.959649 7.083871 3.063289 9 7 0 2.065427 7.505619 8.473205 10 7 0 -0.534347 9.408719 15.377012 11 6 0 4.530800 6.334509 1.159233 12 6 0 5.460301 7.926986 2.149621 13 6 0 4.959977 7.156856 4.514397 14 6 0 3.561063 6.918545 5.052949 15 6 0 2.448737 8.030806 4.953219 16 6 0 1.090564 7.559625 4.614004 17 6 0 0.150180 8.435685 4.211091 18 6 0 0.392174 9.854498 4.357283 19 6 0 1.681678 10.263477 4.334103 20 6 0 2.691145 9.395236 4.469476 21 6 0 3.116196 7.540181 6.305734 22 6 0 2.334977 6.873597 7.367695 23 6 0 1.062592 5.467381 8.877202 24 6 0 1.343714 6.721205 9.345026 25 6 0 0.941887 7.282065 10.649763 26 6 0 0.408162 6.470607 11.658881 27 6 0 0.024718 7.012441 12.875013 28 6 0 0.177401 8.385442 13.100769 29 6 0 0.716138 9.205945 12.103699 30 6 0 1.093980 8.652878 10.890260 31 6 0 -0.216152 8.951371 14.359652 32 1 0 4.154105 5.693275 0.375761 33 1 0 5.983922 8.833303 2.413905 34 1 0 0.855414 6.507558 4.707207 35 1 0 -0.445393 10.491017 4.637745 36 1 0 3.761023 8.313042 6.711183 37 1 0 0.503654 4.675712 9.354120 38 1 0 0.298286 5.402918 11.505199 39 1 0 -0.386244 6.376961 13.651010 40 1 0 0.835030 10.268807 12.280763 41 1 0 1.511575 9.282069 10.113536 42 1 0 5.357474 8.124368 4.806937 43 1 0 5.603531 6.368729 4.913139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224053 0.000000 3 F 5.952982 5.301893 0.000000 4 O 2.854458 4.922846 4.232155 0.000000 5 H 3.745771 5.083012 4.341830 0.977998 0.000000 6 N 7.611364 6.978012 4.045143 4.816363 4.107782 7 N 5.597824 5.964046 4.025664 2.744594 1.927280 8 N 5.648847 6.170672 2.986178 2.949438 2.509727 9 N 2.566253 5.587402 5.279367 4.211291 5.163080 10 N 9.354340 11.587405 12.176207 11.763951 12.727064 11 C 6.849801 6.465186 4.486103 4.014452 3.156549 12 C 6.914620 6.771664 3.020715 4.248826 3.758903 13 C 4.686637 6.137308 2.786615 2.416453 2.488881 14 C 3.359293 4.913880 2.986577 1.375416 1.905609 15 C 3.722011 3.690445 2.416082 2.489809 2.934039 16 C 3.610179 2.338424 3.610617 2.803387 3.144934 17 C 4.718623 1.343088 3.998912 4.128311 4.360627 18 C 5.634620 2.403332 3.561582 5.046334 5.314184 19 C 5.835987 3.590958 2.340164 4.873542 5.120591 20 C 5.123126 4.060934 1.350458 3.804174 4.059295 21 C 2.868389 4.870647 3.230869 2.398969 3.203999 22 C 1.742294 5.011697 4.644789 2.913014 3.868947 23 C 1.714274 6.001469 7.035593 4.523171 5.440922 24 C 2.542552 6.113055 6.605219 4.952457 5.915561 25 C 3.989084 7.098331 7.638280 6.409276 7.373843 26 C 4.705120 8.064016 8.986042 7.374996 8.331393 27 C 6.080358 9.112163 10.017952 8.709445 9.670724 28 C 6.766174 9.307429 9.884463 9.180406 10.144521 29 C 6.299508 8.495569 8.683344 8.434124 9.384237 30 C 4.982972 7.362042 7.477401 7.048901 7.998229 31 C 8.197001 10.550398 11.135442 10.608517 11.572082 32 H 7.362774 6.720652 5.450796 4.593381 3.650786 33 H 7.418104 7.265843 2.765456 4.940108 4.603233 34 H 3.020853 2.591360 4.491314 2.425979 2.778322 35 H 6.274919 2.662882 4.490537 6.025567 6.337818 36 H 3.733390 5.616202 3.004853 3.326092 4.055622 37 H 2.445906 6.601684 8.074296 5.293799 6.157399 38 H 4.432404 8.172525 9.342234 7.230557 8.160375 39 H 6.777058 9.925838 11.039222 9.501156 10.452921 40 H 7.123180 8.900243 8.808597 9.049960 9.979016 41 H 4.920204 6.863832 6.539470 6.602158 7.519554 42 H 5.271092 6.507946 2.255731 3.352236 3.524673 43 H 4.699074 6.964013 3.829170 2.596428 2.699484 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175146 6.619202 6.149926 0.000000 10 N 15.668695 14.236182 13.682714 7.618605 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402977 12 C 1.323061 2.200114 1.340256 7.189607 14.597781 13 C 3.609666 2.432576 1.452942 4.916525 12.379615 14 C 4.478743 2.870025 2.437647 3.778854 11.382426 15 C 4.913449 3.728943 3.282255 3.579533 10.929451 16 C 5.530365 4.205562 4.195340 3.980793 11.040916 17 C 6.108858 5.151351 5.125997 4.764327 11.229121 18 C 6.373869 5.821756 5.496601 5.025717 11.067592 19 C 5.639613 5.341309 4.740249 4.988508 11.295450 20 C 4.749663 4.256188 3.530706 4.471244 11.374459 21 C 5.772043 4.328660 3.757657 2.408992 9.955198 22 C 7.079473 5.392765 5.045892 1.301639 8.877444 23 C 9.190763 7.256627 7.183431 2.307229 7.767360 24 C 9.294697 7.566482 7.257184 1.377042 6.865472 25 C 10.620210 8.979684 8.586983 2.459618 5.389694 26 C 11.800622 10.040464 9.745580 3.737152 4.831700 27 C 13.033125 11.342325 10.983103 4.876846 3.509231 28 C 13.203845 11.689785 11.194418 5.074749 2.595180 29 C 12.168897 10.801826 10.209779 4.229913 3.509901 30 C 10.843292 9.428395 8.869422 2.846412 4.832565 31 C 14.561412 13.095683 12.565201 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556622 16.150035 33 H 2.150959 3.228113 2.128696 7.337061 14.521056 34 H 5.849673 4.197013 4.458626 4.079584 11.144187 35 H 7.404764 6.902264 6.580428 5.470609 10.794032 36 H 6.019959 4.874825 4.031711 2.575209 9.733822 37 H 10.052287 8.035298 8.076489 3.350152 7.730073 38 H 11.846863 9.955581 9.788756 4.091103 5.632997 39 H 13.944170 12.180121 11.881840 5.839026 3.491787 40 H 12.482373 11.275147 10.588585 4.862775 3.493093 41 H 10.065197 8.802947 8.150293 2.480566 5.648540 42 H 3.934049 3.307953 2.069108 4.966079 12.169206 43 H 4.155829 2.792445 2.085175 5.146337 12.506307 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612945 1.517824 0.000000 15 C 4.648304 4.115878 2.694935 1.576179 0.000000 16 C 5.027084 5.030183 3.891594 2.589792 1.477062 17 C 5.737473 5.718900 4.986135 3.826821 2.449091 18 C 6.304448 5.854484 5.307239 4.375572 2.812551 19 C 5.799490 4.950671 4.520049 3.903511 2.440595 20 C 4.869300 3.899450 3.187469 2.689089 1.467800 21 C 5.471857 4.787246 2.599106 1.467586 1.586037 22 C 6.607363 6.172971 3.887437 2.619800 2.679882 23 C 8.505729 8.405347 6.089171 4.793031 4.887759 24 C 8.792852 8.376995 6.049969 4.835028 4.714245 25 C 10.190600 9.648026 7.335083 6.190037 5.939851 26 C 11.280837 10.866057 8.499036 7.333469 7.180813 27 C 12.570754 12.058855 9.709662 8.584825 8.346721 28 C 12.874731 12.167451 9.904960 8.852591 8.465655 29 C 11.940608 11.100743 8.933444 7.939702 7.450652 30 C 10.577308 9.797472 7.604975 6.570282 6.121340 31 C 14.269989 13.503938 11.266838 10.247656 9.819881 32 H 1.080236 3.137226 4.463162 4.871250 5.415298 33 H 3.151148 1.079554 2.875935 4.062154 4.426019 34 H 5.111411 5.455364 4.160072 2.758438 2.217991 35 H 7.357927 6.902336 6.352154 5.383924 3.811581 36 H 5.944013 4.883076 2.756832 2.175855 2.211829 37 H 9.280393 9.329734 7.031203 5.733945 5.865828 38 H 11.216998 10.979260 8.583645 7.387446 7.379612 39 H 13.424739 12.994869 10.614519 9.476349 9.296446 40 H 12.362275 11.380567 9.328229 8.420024 7.829790 41 H 9.898655 8.991810 6.910743 5.949469 5.391921 42 H 4.146412 2.666621 1.086123 2.177527 2.913915 43 H 3.904322 3.175801 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781829 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639226 3.739881 4.070973 3.655340 2.644568 22 C 3.098711 4.144588 4.660776 4.595733 3.858133 23 C 4.749013 5.604990 6.334503 6.635175 6.124400 24 C 4.811403 5.542676 5.966618 6.145832 5.721626 25 C 6.043967 6.588941 6.820184 7.023081 6.761756 26 C 7.161140 7.706988 8.047628 8.346261 8.090304 27 C 8.347437 8.780940 8.986881 9.287728 9.134582 28 C 8.575606 8.889862 8.868642 9.090891 9.046426 29 C 7.677636 7.950275 7.780266 7.900459 7.887829 30 C 6.370762 6.749017 6.679537 6.776622 6.657965 31 C 9.930867 10.168256 10.061466 10.287614 10.318187 32 H 5.552589 6.185626 6.878984 6.532083 5.709927 33 H 5.514312 6.117231 6.007263 4.923602 3.922183 34 H 1.082048 2.112145 3.396917 3.863786 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478095 4.393596 4.389314 3.711923 2.709434 37 H 5.579437 6.380681 7.197266 7.603383 7.135739 38 H 7.264135 7.900862 8.421288 8.772879 8.435981 39 H 9.232938 9.676682 9.953520 10.304662 10.143021 40 H 8.135365 8.303552 7.946655 7.991636 8.076169 41 H 5.778314 6.116259 5.891960 5.864635 5.767115 42 H 4.308442 5.250510 5.277285 4.279115 2.972927 43 H 4.677028 5.874029 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539610 1.475930 0.000000 26 C 6.093736 4.721154 3.028610 2.508383 1.400587 27 C 7.279503 5.973870 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794514 29 C 6.492414 5.521795 4.950471 3.765377 2.422025 30 C 5.132770 4.136953 3.768391 2.486258 1.400036 31 C 8.829586 7.727410 6.620470 5.705550 4.229765 32 H 6.297055 7.320487 9.048922 9.455297 10.881072 33 H 5.004233 6.457188 8.793357 8.604238 9.780481 34 H 2.955120 3.066152 4.302761 4.668345 5.993439 35 H 4.916760 5.316842 6.744177 6.290538 6.954587 36 H 1.085129 2.129934 4.480062 3.913369 4.952056 37 H 4.931858 3.482862 1.080094 2.211295 2.943436 38 H 6.288318 4.840449 2.737642 2.738092 2.162679 39 H 8.220295 6.865256 5.071065 4.653253 3.404501 40 H 6.953423 6.157559 5.889796 4.632796 3.404734 41 H 4.484232 3.744112 4.035089 2.678957 2.147580 42 H 2.758802 4.154202 6.486343 6.218792 7.371940 43 H 3.081957 4.118638 6.094781 6.157264 7.448085 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914073 13.229639 13.601021 12.716249 11.343646 33 H 11.051742 12.176306 12.170675 11.035421 9.787373 34 H 6.966145 8.225449 8.627748 7.874566 6.549004 35 H 8.135638 8.953997 8.743231 7.664269 6.696444 36 H 6.254276 7.324230 7.326282 6.256822 4.969235 37 H 2.922788 4.252807 5.282605 5.303616 4.304191 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392273 2.144589 1.083313 42 H 8.612766 9.734911 9.782073 8.715189 7.447383 43 H 8.515121 9.743149 10.027328 9.145521 7.828114 31 32 33 34 35 31 C 0.000000 32 H 15.008782 0.000000 33 H 13.459410 4.166778 0.000000 34 H 10.014498 5.505074 6.080289 0.000000 35 H 9.845737 7.895455 7.002112 4.191046 0.000000 36 H 8.644331 6.866969 4.866060 3.964625 5.170749 37 H 6.622291 9.745366 9.771667 5.007315 7.547360 38 H 4.583019 11.782022 11.258135 6.909654 8.579261 39 H 2.675574 14.046866 13.148580 9.030525 9.907971 40 H 2.676266 13.178802 11.221704 8.456132 7.752714 41 H 4.596074 10.709186 8.915582 6.112025 5.939323 42 H 11.090698 5.195540 2.573252 4.784617 6.269203 43 H 11.391899 4.810912 3.530579 4.754607 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591051 2.279944 0.000000 39 H 8.313209 4.706318 2.453945 0.000000 40 H 6.588374 6.321215 4.956457 4.302970 0.000000 41 H 4.192259 4.776101 4.296115 4.955309 2.475528 42 H 2.492068 7.491974 8.824306 10.689310 8.994953 43 H 3.226167 6.971181 8.516670 10.593766 9.603703 41 42 43 41 H 0.000000 42 H 6.655163 0.000000 43 H 7.230200 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257175 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7250036175 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6908599626 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000024 -0.000017 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3448 2680. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3303 1201. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001366 -0.000000218 -0.000000102 2 9 -0.000000265 -0.000001743 -0.000000028 3 9 -0.000001276 0.000001145 0.000000157 4 8 0.000001127 0.000000614 -0.000000065 5 1 0.000001284 0.000000770 -0.000000099 6 7 0.000000081 0.000001988 0.000000037 7 7 0.000000945 0.000001427 -0.000000045 8 7 0.000000333 0.000001775 0.000000041 9 7 0.000000063 -0.000000138 -0.000000048 10 7 -0.000001139 -0.000001934 0.000000068 11 6 0.000000819 0.000001669 -0.000000081 12 6 -0.000000145 0.000002135 0.000000035 13 6 0.000000293 0.000001697 0.000000031 14 6 0.000000456 0.000000998 0.000000001 15 6 -0.000000358 0.000000242 -0.000000034 16 6 0.000000100 -0.000000514 0.000000002 17 6 -0.000000373 -0.000001033 0.000000045 18 6 -0.000001387 -0.000001005 0.000000088 19 6 -0.000001425 -0.000000030 0.000000111 20 6 -0.000000887 0.000000310 0.000000062 21 6 -0.000000019 0.000000547 0.000000075 22 6 0.000000450 0.000000079 -0.000000081 23 6 0.000001179 -0.000000746 -0.000000103 24 6 0.000000464 -0.000000586 -0.000000022 25 6 0.000000137 -0.000000872 -0.000000018 26 6 0.000000589 -0.000001230 -0.000000049 27 6 0.000000282 -0.000001485 -0.000000053 28 6 -0.000000529 -0.000001409 0.000000035 29 6 -0.000001001 -0.000001086 0.000000066 30 6 -0.000000663 -0.000000768 0.000000048 31 6 -0.000000854 -0.000001717 -0.000000018 32 1 0.000001171 0.000001441 -0.000000052 33 1 -0.000000680 0.000002414 0.000000094 34 1 0.000000648 -0.000000616 -0.000000060 35 1 -0.000001655 -0.000001377 0.000000086 36 1 -0.000000427 0.000000926 0.000000028 37 1 0.000001642 -0.000001077 -0.000000142 38 1 0.000001214 -0.000001285 -0.000000119 39 1 0.000000634 -0.000001777 -0.000000082 40 1 -0.000001608 -0.000001008 0.000000097 41 1 -0.000001018 -0.000000515 0.000000064 42 1 -0.000000287 0.000001925 0.000000054 43 1 0.000000721 0.000002068 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002414 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 0.000000104 RMS 0.000000022 Search for a local minimum. Step number 176 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -3.05D-11 DEPred=-6.03D-11 R= 5.05D-01 Trust test= 5.05D-01 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-5.67738386D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83965 0.11362 0.04673 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 -0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 0.00000 2.55200 R5 1.84815 0.00000 -0.00000 0.00000 0.00000 1.84815 R6 2.59916 0.00000 -0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 -0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 0.00000 -0.00000 0.00000 -0.00000 2.50022 R9 2.55987 0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86827 -0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05247 -0.00000 -0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 -0.00000 0.00000 0.00000 0.00000 2.97855 R22 2.77334 0.00000 -0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 -0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99718 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 -0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 -0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 -0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 0.00000 -0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 0.00000 -0.00000 0.00000 0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 0.00000 -0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 0.00000 -0.00000 0.00000 1.86615 A3 1.79420 0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 -0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 0.00000 -0.00000 0.00000 -0.00000 2.09533 A7 2.27729 -0.00000 0.00000 -0.00000 0.00000 2.27729 A8 1.94944 0.00000 -0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 -0.00000 0.00000 2.00039 A10 2.15890 0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 -0.00000 0.00000 1.92621 A13 2.21286 -0.00000 0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 -0.00000 0.00000 0.00000 2.14411 A15 1.92439 -0.00000 0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 -0.00000 0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 -0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 0.00000 0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11434 -0.00000 -0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 -0.00000 -0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 -0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09810 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 0.00000 -0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 0.00000 -0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 -0.00000 -0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 -0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 -0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12946 0.00000 -0.00000 -0.00000 -0.00000 2.12946 A47 1.92664 -0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 0.00000 0.00000 1.94660 A49 1.99233 -0.00000 0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 -0.00000 0.00000 0.00000 2.19525 A51 2.09550 0.00000 -0.00000 0.00000 0.00000 2.09550 A52 1.93177 -0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 0.00000 -0.00000 0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 0.00000 -0.00000 0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 -0.00000 0.00000 0.00000 2.08788 A60 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 -0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 -0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 -0.00000 0.00000 2.09532 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 -0.00000 0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 0.00000 0.00000 3.13245 D3 -0.00769 0.00000 -0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84933 0.00000 0.00000 -0.00000 0.00000 -0.84933 D6 1.68033 -0.00000 0.00000 -0.00000 -0.00000 1.68033 D7 2.90251 0.00000 0.00000 -0.00000 -0.00000 2.90251 D8 -0.00796 0.00000 -0.00000 0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 0.00000 -0.00000 0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 -0.00000 0.00000 -0.00074 D13 3.11801 -0.00000 -0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 0.00000 0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 0.00000 -0.00000 -3.13690 D16 -0.00421 0.00000 -0.00000 0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01967 -0.00000 0.00000 -0.00000 0.00000 0.01967 D20 -0.84167 -0.00000 -0.00000 0.00000 -0.00000 -0.84167 D21 -2.99533 -0.00000 -0.00000 0.00000 -0.00000 -2.99533 D22 1.21492 -0.00000 -0.00000 0.00000 -0.00000 1.21492 D23 2.27161 -0.00000 -0.00000 0.00000 -0.00000 2.27160 D24 0.11795 -0.00000 -0.00000 0.00000 -0.00000 0.11795 D25 -1.95499 -0.00000 -0.00000 0.00000 -0.00000 -1.95499 D26 -0.00365 0.00000 0.00000 -0.00000 0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 -0.00000 -0.00000 -3.13043 D28 -0.00254 -0.00000 -0.00000 0.00000 0.00000 -0.00254 D29 -3.13483 -0.00000 -0.00000 0.00000 0.00000 -3.13483 D30 1.17677 0.00000 -0.00000 0.00000 0.00000 1.17677 D31 -1.31006 0.00000 -0.00000 0.00000 0.00000 -1.31006 D32 -2.61582 0.00000 -0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 -0.00000 -0.00000 0.00000 0.00000 -2.99542 D34 0.80093 -0.00000 -0.00000 0.00000 0.00000 0.80093 D35 -0.50483 -0.00000 -0.00000 0.00000 0.00000 -0.50483 D36 -0.89807 -0.00000 -0.00000 0.00000 0.00000 -0.89807 D37 2.89829 -0.00000 -0.00000 0.00000 0.00000 2.89829 D38 1.59253 0.00000 -0.00000 0.00000 0.00000 1.59253 D39 -0.03307 -0.00000 -0.00000 0.00000 -0.00000 -0.03307 D40 -2.58384 -0.00000 -0.00000 0.00000 -0.00000 -2.58384 D41 2.44362 -0.00000 -0.00000 -0.00000 -0.00000 2.44362 D42 -0.10716 -0.00000 -0.00000 -0.00000 -0.00000 -0.10716 D43 0.08074 0.00000 0.00000 -0.00000 0.00000 0.08074 D44 2.67714 0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 -0.00000 -0.00000 0.00000 0.00000 0.19780 D47 -2.87880 0.00000 0.00000 0.00000 0.00000 -2.87880 D48 0.27920 0.00000 0.00000 0.00000 0.00000 0.27920 D49 -0.25760 0.00000 0.00000 0.00000 0.00000 -0.25760 D50 2.90040 -0.00000 0.00000 0.00000 0.00000 2.90040 D51 2.30481 0.00000 0.00000 0.00000 0.00000 2.30481 D52 -0.82038 0.00000 0.00000 0.00000 0.00000 -0.82038 D53 0.02712 0.00000 -0.00000 -0.00000 -0.00000 0.02712 D54 3.06911 0.00000 -0.00000 -0.00000 -0.00000 3.06911 D55 -2.54457 -0.00000 -0.00000 -0.00000 -0.00000 -2.54457 D56 0.49742 0.00000 -0.00000 -0.00000 -0.00000 0.49742 D57 1.18261 -0.00000 -0.00000 -0.00000 -0.00000 1.18260 D58 -2.05859 -0.00000 -0.00000 -0.00000 -0.00000 -2.05860 D59 -0.23421 0.00000 -0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57215 0.00000 -0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 0.00000 -0.00000 0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 -0.00000 0.00000 0.00000 -0.05683 D63 3.12939 -0.00000 -0.00000 0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 -0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 -0.00000 -0.00000 -2.84724 D68 0.46482 -0.00000 -0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00000 0.00000 2.70798 D73 2.79024 0.00000 0.00000 0.00000 0.00000 2.79024 D74 -0.24871 0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05478 -0.00000 0.00000 0.00000 0.00000 -0.05478 D76 3.07014 -0.00000 0.00000 0.00000 0.00000 3.07014 D77 1.28103 0.00000 0.00000 0.00000 0.00000 1.28103 D78 -1.87723 0.00000 0.00000 0.00000 0.00000 -1.87723 D79 -2.67222 0.00000 0.00000 -0.00000 0.00000 -2.67222 D80 0.45271 0.00000 0.00000 0.00000 0.00000 0.45271 D81 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 0.00000 0.00000 -0.00000 -0.00000 3.13898 D83 -3.12192 0.00000 0.00000 0.00000 0.00000 -3.12192 D84 0.00956 0.00000 0.00000 -0.00000 0.00000 0.00956 D85 -2.95257 0.00000 0.00000 -0.00000 0.00000 -2.95257 D86 0.18959 0.00000 0.00000 -0.00000 0.00000 0.18959 D87 0.19956 0.00000 0.00000 -0.00000 0.00000 0.19956 D88 -2.94146 0.00000 0.00000 0.00000 0.00000 -2.94146 D89 -3.13207 -0.00000 -0.00000 0.00000 0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 0.00000 0.00000 0.02179 D91 0.00896 -0.00000 -0.00000 0.00000 -0.00000 0.00896 D92 -3.12037 0.00000 0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 0.00000 0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00482 0.00000 0.00000 -0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 -0.00000 0.00000 0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 0.00000 0.00000 3.13398 D104 -0.00437 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 -0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 -0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.239602D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721801 5.243767 7.310621 2 9 0 -1.084177 8.017427 3.886584 3 9 0 3.937973 9.708417 4.055860 4 8 0 3.114103 5.633792 4.849462 5 1 0 3.284148 5.418552 3.910721 6 7 0 5.213038 7.482205 0.928341 7 7 0 4.354773 6.046533 2.436336 8 7 0 4.959648 7.083871 3.063289 9 7 0 2.065428 7.505618 8.473206 10 7 0 -0.534350 9.408721 15.377010 11 6 0 4.530796 6.334511 1.159232 12 6 0 5.460298 7.926987 2.149620 13 6 0 4.959977 7.156855 4.514396 14 6 0 3.561064 6.918544 5.052950 15 6 0 2.448739 8.030806 4.953220 16 6 0 1.090565 7.559625 4.614005 17 6 0 0.150182 8.435685 4.211091 18 6 0 0.392176 9.854498 4.357282 19 6 0 1.681680 10.263477 4.334104 20 6 0 2.691146 9.395235 4.469477 21 6 0 3.116198 7.540180 6.305735 22 6 0 2.334979 6.873596 7.367696 23 6 0 1.062593 5.467381 8.877203 24 6 0 1.343715 6.721204 9.345026 25 6 0 0.941887 7.282064 10.649763 26 6 0 0.408163 6.470607 11.658882 27 6 0 0.024718 7.012442 12.875013 28 6 0 0.177400 8.385443 13.100768 29 6 0 0.716136 9.205945 12.103697 30 6 0 1.093979 8.652878 10.890259 31 6 0 -0.216154 8.951372 14.359651 32 1 0 4.154100 5.693278 0.375759 33 1 0 5.983919 8.833304 2.413905 34 1 0 0.855415 6.507558 4.707209 35 1 0 -0.445391 10.491017 4.637743 36 1 0 3.761025 8.313041 6.711183 37 1 0 0.503655 4.675711 9.354121 38 1 0 0.298288 5.402918 11.505200 39 1 0 -0.386244 6.376961 13.651010 40 1 0 0.835027 10.268808 12.280761 41 1 0 1.511573 9.282069 10.113535 42 1 0 5.357475 8.124366 4.806937 43 1 0 5.603531 6.368726 4.913136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224054 0.000000 3 F 5.952981 5.301894 0.000000 4 O 2.854458 4.922845 4.232155 0.000000 5 H 3.745771 5.083010 4.341831 0.977998 0.000000 6 N 7.611363 6.978007 4.045144 4.816363 4.107782 7 N 5.597824 5.964044 4.025665 2.744594 1.927280 8 N 5.648847 6.170669 2.986179 2.949437 2.509727 9 N 2.566253 5.587402 5.279364 4.211291 5.163080 10 N 9.354340 11.587402 12.176202 11.763952 12.727064 11 C 6.849801 6.465181 4.486105 4.014452 3.156549 12 C 6.914620 6.771659 3.020715 4.248826 3.758903 13 C 4.686637 6.137307 2.786614 2.416452 2.488880 14 C 3.359293 4.913880 2.986576 1.375416 1.905609 15 C 3.722011 3.690445 2.416082 2.489809 2.934039 16 C 3.610180 2.338424 3.610618 2.803387 3.144934 17 C 4.718624 1.343088 3.998913 4.128310 4.360625 18 C 5.634622 2.403332 3.561582 5.046334 5.314183 19 C 5.835989 3.590958 2.340163 4.873542 5.120591 20 C 5.123126 4.060934 1.350458 3.804174 4.059295 21 C 2.868389 4.870647 3.230867 2.398968 3.203998 22 C 1.742294 5.011698 4.644787 2.913014 3.868947 23 C 1.714274 6.001469 7.035591 4.523171 5.440922 24 C 2.542552 6.113055 6.605217 4.952457 5.915561 25 C 3.989084 7.098330 7.638277 6.409276 7.373843 26 C 4.705120 8.064015 8.986039 7.374996 8.331393 27 C 6.080358 9.112162 10.017948 8.709445 9.670724 28 C 6.766174 9.307428 9.884459 9.180406 10.144521 29 C 6.299508 8.495567 8.683340 8.434124 9.384237 30 C 4.982972 7.362040 7.477397 7.048901 7.998229 31 C 8.197001 10.550395 11.135438 10.608517 11.572082 32 H 7.362775 6.720647 5.450798 4.593381 3.650786 33 H 7.418103 7.265839 2.765454 4.940107 4.603233 34 H 3.020852 2.591360 4.491315 2.425979 2.778322 35 H 6.274922 2.662881 4.490537 6.025567 6.337817 36 H 3.733390 5.616202 3.004850 3.326092 4.055622 37 H 2.445906 6.601684 8.074294 5.293799 6.157399 38 H 4.432404 8.172526 9.342231 7.230557 8.160375 39 H 6.777058 9.925838 11.039218 9.501157 10.452922 40 H 7.123180 8.900240 8.808593 9.049959 9.979016 41 H 4.920204 6.863830 6.539465 6.602158 7.519554 42 H 5.271092 6.507946 2.255730 3.352236 3.524673 43 H 4.699074 6.964012 3.829170 2.596428 2.699483 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175145 6.619202 6.149926 0.000000 10 N 15.668694 14.236182 13.682714 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402976 12 C 1.323061 2.200114 1.340256 7.189606 14.597780 13 C 3.609666 2.432576 1.452942 4.916526 12.379616 14 C 4.478742 2.870026 2.437647 3.778854 11.382426 15 C 4.913448 3.728943 3.282254 3.579532 10.929449 16 C 5.530362 4.205561 4.195339 3.980792 11.040913 17 C 6.108853 5.151348 5.125994 4.764328 11.229119 18 C 6.373863 5.821753 5.496599 5.025718 11.067591 19 C 5.639608 5.341308 4.740247 4.988508 11.295449 20 C 4.749660 4.256187 3.530705 4.471243 11.374457 21 C 5.772042 4.328660 3.757657 2.408992 9.955198 22 C 7.079472 5.392765 5.045892 1.301639 8.877444 23 C 9.190763 7.256627 7.183431 2.307229 7.767360 24 C 9.294696 7.566482 7.257184 1.377042 6.865472 25 C 10.620209 8.979684 8.586983 2.459618 5.389694 26 C 11.800621 10.040464 9.745580 3.737152 4.831700 27 C 13.033124 11.342325 10.983104 4.876846 3.509231 28 C 13.203844 11.689785 11.194418 5.074749 2.595180 29 C 12.168895 10.801826 10.209779 4.229914 3.509901 30 C 10.843290 9.428395 8.869422 2.846413 4.832565 31 C 14.561410 13.095683 12.565201 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556621 16.150034 33 H 2.150959 3.228113 2.128696 7.337060 14.521055 34 H 5.849672 4.197013 4.458625 4.079582 11.144184 35 H 7.404757 6.902261 6.580425 5.470612 10.794032 36 H 6.019958 4.874825 4.031711 2.575210 9.733823 37 H 10.052287 8.035298 8.076489 3.350152 7.730073 38 H 11.846863 9.955582 9.788756 4.091102 5.632997 39 H 13.944169 12.180121 11.881840 5.839026 3.491787 40 H 12.482371 11.275147 10.588585 4.862775 3.493093 41 H 10.065195 8.802947 8.150293 2.480566 5.648540 42 H 3.934049 3.307953 2.069108 4.966080 12.169207 43 H 4.155829 2.792445 2.085175 5.146338 12.506310 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612945 1.517824 0.000000 15 C 4.648303 4.115877 2.694936 1.576179 0.000000 16 C 5.027082 5.030180 3.891593 2.589792 1.477062 17 C 5.737469 5.718896 4.986134 3.826821 2.449090 18 C 6.304443 5.854480 5.307238 4.375572 2.812551 19 C 5.799486 4.950667 4.520049 3.903511 2.440595 20 C 4.869299 3.899448 3.187469 2.689089 1.467800 21 C 5.471857 4.787245 2.599106 1.467586 1.586037 22 C 6.607363 6.172971 3.887437 2.619800 2.679882 23 C 8.505729 8.405346 6.089171 4.793031 4.887759 24 C 8.792852 8.376995 6.049969 4.835028 4.714244 25 C 10.190599 9.648026 7.335084 6.190037 5.939850 26 C 11.280836 10.866056 8.499037 7.333469 7.180813 27 C 12.570754 12.058855 9.709662 8.584826 8.346721 28 C 12.874730 12.167450 9.904961 8.852591 8.465654 29 C 11.940607 11.100742 8.933446 7.939702 7.450651 30 C 10.577307 9.797471 7.604976 6.570282 6.121339 31 C 14.269988 13.503937 11.266839 10.247656 9.819880 32 H 1.080236 3.137226 4.463162 4.871250 5.415297 33 H 3.151148 1.079554 2.875935 4.062153 4.426017 34 H 5.111410 5.455363 4.160072 2.758438 2.217991 35 H 7.357922 6.902331 6.352154 5.383925 3.811581 36 H 5.944013 4.883075 2.756832 2.175855 2.211829 37 H 9.280393 9.329734 7.031203 5.733945 5.865828 38 H 11.216998 10.979260 8.583646 7.387446 7.379612 39 H 13.424739 12.994869 10.614520 9.476349 9.296445 40 H 12.362274 11.380566 9.328231 8.420024 7.829788 41 H 9.898654 8.991808 6.910744 5.949469 5.391919 42 H 4.146412 2.666621 1.086123 2.177527 2.913915 43 H 3.904322 3.175801 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639226 3.739882 4.070975 3.655341 2.644568 22 C 3.098711 4.144588 4.660778 4.595734 3.858133 23 C 4.749013 5.604991 6.334504 6.635176 6.124400 24 C 4.811402 5.542676 5.966620 6.145833 5.721625 25 C 6.043965 6.588941 6.820185 7.023082 6.761755 26 C 7.161139 7.706988 8.047629 8.346262 8.090303 27 C 8.347436 8.780940 8.986882 9.287728 9.134581 28 C 8.575604 8.889861 8.868642 9.090890 9.046424 29 C 7.677633 7.950273 7.780265 7.900458 7.887827 30 C 6.370759 6.749016 6.679537 6.776622 6.657964 31 C 9.930865 10.168254 10.061465 10.287613 10.318185 32 H 5.552587 6.185622 6.878979 6.532080 5.709926 33 H 5.514310 6.117227 6.007257 4.923598 3.922180 34 H 1.082048 2.112145 3.396917 3.863787 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478095 4.393597 4.389315 3.711925 2.709434 37 H 5.579437 6.380681 7.197267 7.603384 7.135739 38 H 7.264134 7.900863 8.421289 8.772880 8.435980 39 H 9.232936 9.676682 9.953521 10.304662 10.143020 40 H 8.135362 8.303549 7.946653 7.991634 8.076166 41 H 5.778312 6.116257 5.891959 5.864634 5.767112 42 H 4.308442 5.250510 5.277285 4.279116 2.972927 43 H 4.677027 5.874028 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539610 1.475930 0.000000 26 C 6.093736 4.721154 3.028610 2.508383 1.400587 27 C 7.279503 5.973870 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794514 29 C 6.492414 5.521795 4.950471 3.765377 2.422025 30 C 5.132770 4.136953 3.768391 2.486258 1.400036 31 C 8.829586 7.727410 6.620470 5.705550 4.229765 32 H 6.297055 7.320487 9.048922 9.455297 10.881071 33 H 5.004232 6.457187 8.793356 8.604237 9.780480 34 H 2.955120 3.066151 4.302759 4.668343 5.993437 35 H 4.916763 5.316845 6.744180 6.290541 6.954589 36 H 1.085129 2.129934 4.480062 3.913369 4.952057 37 H 4.931858 3.482862 1.080094 2.211295 2.943436 38 H 6.288318 4.840449 2.737643 2.738092 2.162679 39 H 8.220295 6.865256 5.071065 4.653253 3.404501 40 H 6.953423 6.157559 5.889796 4.632796 3.404733 41 H 4.484232 3.744112 4.035089 2.678957 2.147580 42 H 2.758802 4.154202 6.486343 6.218793 7.371940 43 H 3.081957 4.118639 6.094782 6.157266 7.448087 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914073 13.229638 13.601020 12.716248 11.343645 33 H 11.051742 12.176305 12.170674 11.035419 9.787372 34 H 6.966143 8.225447 8.627745 7.874562 6.549001 35 H 8.135641 8.954000 8.743233 7.664270 6.696446 36 H 6.254276 7.324230 7.326282 6.256823 4.969236 37 H 2.922788 4.252807 5.282605 5.303616 4.304191 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871395 3.392273 2.144589 1.083313 42 H 8.612767 9.734912 9.782074 8.715191 7.447384 43 H 8.515123 9.743152 10.027331 9.145524 7.828117 31 32 33 34 35 31 C 0.000000 32 H 15.008781 0.000000 33 H 13.459409 4.166778 0.000000 34 H 10.014495 5.505073 6.080287 0.000000 35 H 9.845738 7.895449 7.002106 4.191046 0.000000 36 H 8.644332 6.866969 4.866059 3.964625 5.170752 37 H 6.622291 9.745366 9.771667 5.007313 7.547363 38 H 4.583019 11.782022 11.258134 6.909652 8.579265 39 H 2.675573 14.046866 13.148579 9.030523 9.907974 40 H 2.676266 13.178801 11.221703 8.456128 7.752715 41 H 4.596074 10.709185 8.915580 6.112022 5.939324 42 H 11.090699 5.195540 2.573253 4.784617 6.269204 43 H 11.391902 4.810912 3.530580 4.754607 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591051 2.279945 0.000000 39 H 8.313209 4.706318 2.453945 0.000000 40 H 6.588375 6.321215 4.956457 4.302970 0.000000 41 H 4.192260 4.776101 4.296115 4.955309 2.475528 42 H 2.492068 7.491974 8.824306 10.689311 8.994955 43 H 3.226168 6.971182 8.516672 10.593768 9.603706 41 42 43 41 H 0.000000 42 H 6.655165 0.000000 43 H 7.230203 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257176 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7251181533 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6909744953 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000001 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2468 1743. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 2355 1833. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 1 cycles NFock= 1 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 0.000001340 -0.000000320 -0.000000099 2 9 -0.000000154 -0.000001735 -0.000000014 3 9 -0.000001163 0.000001114 -0.000000090 4 8 0.000001143 0.000000587 -0.000000071 5 1 0.000001289 0.000000772 -0.000000075 6 7 0.000000356 0.000001939 -0.000000000 7 7 0.000000805 0.000001575 -0.000000021 8 7 0.000000217 0.000001836 -0.000000104 9 7 -0.000000006 -0.000000117 0.000000084 10 7 -0.000001009 -0.000002005 0.000000049 11 6 0.000000868 0.000001491 0.000000014 12 6 -0.000000171 0.000002146 0.000000139 13 6 0.000000214 0.000001742 0.000000037 14 6 0.000000449 0.000001002 -0.000000066 15 6 -0.000000071 0.000000070 0.000000147 16 6 -0.000000028 -0.000000539 -0.000000118 17 6 -0.000000567 -0.000000994 -0.000000006 18 6 -0.000001131 -0.000000716 0.000000157 19 6 -0.000001689 -0.000000468 0.000000158 20 6 -0.000001059 0.000000720 0.000000134 21 6 -0.000000005 0.000000621 -0.000000020 22 6 0.000000349 0.000000104 -0.000000053 23 6 0.000001160 -0.000000683 -0.000000097 24 6 0.000000516 -0.000000599 -0.000000081 25 6 0.000000105 -0.000000883 -0.000000045 26 6 0.000000546 -0.000001209 -0.000000118 27 6 0.000000249 -0.000001628 -0.000000087 28 6 -0.000000490 -0.000001457 -0.000000043 29 6 -0.000000890 -0.000001008 -0.000000008 30 6 -0.000000638 -0.000000814 0.000000018 31 6 -0.000001003 -0.000001574 0.000000218 32 1 0.000001187 0.000001417 -0.000000075 33 1 -0.000000664 0.000002389 0.000000083 34 1 0.000000655 -0.000000701 -0.000000095 35 1 -0.000001617 -0.000001440 0.000000167 36 1 -0.000000421 0.000000948 0.000000050 37 1 0.000001677 -0.000001060 -0.000000159 38 1 0.000001183 -0.000001260 -0.000000122 39 1 0.000000615 -0.000001773 -0.000000070 40 1 -0.000001571 -0.000000996 0.000000133 41 1 -0.000001006 -0.000000522 0.000000091 42 1 -0.000000290 0.000001935 0.000000053 43 1 0.000000721 0.000002091 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002389 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 0.000000836 RMS 0.000000120 Search for a local minimum. Step number 177 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 Trust test= 0.00D+00 RLast= 9.98D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-3.16515040D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07659 0.92341 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 -0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 -0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 0.00000 2.56054 R8 2.50022 0.00000 0.00000 -0.00000 0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 -0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 0.00000 0.00000 2.86827 R19 2.05247 0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 0.00000 -0.00000 0.00000 -0.00000 2.97855 R22 2.77333 -0.00000 0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 0.00000 0.00000 -0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 0.00000 -0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 0.00000 0.00000 2.78910 R37 2.64673 -0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 -0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 0.00000 2.64522 R42 2.04832 0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 0.00000 -0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 -0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 -0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 0.00000 -0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 -0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 0.00000 -0.00000 0.00000 0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 0.00000 0.00000 2.00039 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 0.00000 0.00000 1.92621 A13 2.21286 -0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 -0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 -0.00000 0.00000 -0.00000 0.00000 2.00475 A23 2.00804 0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 -0.00000 0.00000 2.11434 A25 2.11269 -0.00000 -0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 0.00000 -0.00000 1.95272 A29 2.07616 0.00000 -0.00000 0.00000 0.00000 2.07616 A30 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A31 2.09809 0.00000 0.00000 -0.00000 0.00000 2.09809 A32 2.08312 -0.00000 -0.00000 0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 -0.00000 0.00000 -0.00000 0.00000 2.10759 A35 2.07551 0.00000 0.00000 -0.00000 0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 -0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 -0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 -0.00000 0.00000 2.11885 A41 2.05895 0.00000 0.00000 -0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 -0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 -0.00000 0.00000 2.02696 A46 2.12946 -0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 0.00000 0.00000 -0.00000 0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 0.00000 0.00000 2.19525 A51 2.09550 0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 0.00000 1.93177 A53 2.10238 -0.00000 -0.00000 0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 0.00000 -0.00000 0.00000 1.99704 A56 2.07819 0.00000 -0.00000 0.00000 -0.00000 2.07819 A57 2.20792 -0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 -0.00000 0.00000 0.00000 2.08788 A60 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A61 2.10750 0.00000 0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 0.00000 -0.00000 0.00000 2.10250 A63 2.07312 -0.00000 -0.00000 0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 -0.00000 0.00000 0.00000 2.09549 A67 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 0.00000 0.00000 2.09532 A72 2.09940 0.00000 0.00000 -0.00000 0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84933 -0.00000 -0.00000 0.00000 0.00000 -0.84933 D6 1.68033 0.00000 0.00000 0.00000 0.00000 1.68033 D7 2.90251 0.00000 0.00000 0.00000 0.00000 2.90252 D8 -0.00796 -0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 -0.00000 0.00000 0.00000 3.13446 D10 0.00703 0.00000 -0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 -0.00000 0.00000 0.00000 -0.00074 D13 3.11801 0.00000 0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 -0.00000 0.00000 0.00000 -3.11981 D19 0.01967 -0.00000 -0.00000 0.00000 0.00000 0.01967 D20 -0.84167 0.00000 0.00000 -0.00001 -0.00001 -0.84168 D21 -2.99533 -0.00000 0.00000 -0.00001 -0.00001 -2.99533 D22 1.21492 -0.00000 0.00000 -0.00001 -0.00001 1.21491 D23 2.27160 0.00000 0.00000 -0.00001 -0.00001 2.27160 D24 0.11795 0.00000 0.00000 -0.00001 -0.00001 0.11794 D25 -1.95499 0.00000 0.00000 -0.00001 -0.00001 -1.95500 D26 -0.00365 0.00000 -0.00000 0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13483 -0.00000 -0.00000 -0.00000 -0.00000 -3.13483 D30 1.17677 -0.00000 -0.00000 -0.00000 -0.00000 1.17677 D31 -1.31006 -0.00000 -0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61581 -0.00000 -0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 0.00000 -0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 -0.00000 -0.00000 -0.00000 0.80093 D35 -0.50483 -0.00000 -0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89807 -0.00000 -0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 -0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 -0.00000 -0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 0.00000 0.00000 -0.00000 -0.00000 -0.03307 D40 -2.58384 0.00000 0.00000 -0.00000 -0.00000 -2.58384 D41 2.44362 0.00000 0.00000 0.00000 0.00000 2.44362 D42 -0.10716 0.00000 0.00000 -0.00000 -0.00000 -0.10716 D43 0.08074 -0.00000 -0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 -0.00000 0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 0.00000 -0.00000 0.00000 0.00000 0.19780 D47 -2.87880 -0.00000 -0.00000 -0.00000 -0.00000 -2.87880 D48 0.27920 -0.00000 -0.00000 -0.00000 -0.00000 0.27920 D49 -0.25760 -0.00000 -0.00000 0.00000 -0.00000 -0.25760 D50 2.90040 -0.00000 -0.00000 0.00000 -0.00000 2.90040 D51 2.30481 -0.00000 -0.00000 -0.00000 -0.00000 2.30481 D52 -0.82038 -0.00000 -0.00000 -0.00000 -0.00000 -0.82038 D53 0.02712 0.00000 0.00000 -0.00000 0.00000 0.02712 D54 3.06911 0.00000 0.00000 0.00000 0.00000 3.06911 D55 -2.54457 0.00000 0.00000 -0.00000 0.00000 -2.54457 D56 0.49742 0.00000 0.00000 -0.00000 0.00000 0.49742 D57 1.18260 0.00000 0.00000 -0.00000 0.00000 1.18260 D58 -2.05860 0.00000 0.00000 -0.00000 0.00000 -2.05859 D59 -0.23421 -0.00000 0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 -0.00000 0.00000 -0.00000 0.00000 -2.57215 D61 2.28111 -0.00000 0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 -0.00000 0.00000 3.12939 D64 -0.20668 0.00000 0.00000 -0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84724 0.00000 0.00000 -0.00000 0.00000 -2.84724 D68 0.46482 0.00000 0.00000 -0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 -0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 -0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 0.00000 -0.00000 2.70798 D73 2.79024 -0.00000 -0.00000 0.00000 -0.00000 2.79024 D74 -0.24871 -0.00000 -0.00000 0.00000 -0.00000 -0.24871 D75 -0.05478 -0.00000 -0.00000 -0.00000 -0.00000 -0.05479 D76 3.07014 -0.00000 -0.00000 -0.00000 -0.00001 3.07014 D77 1.28103 -0.00000 -0.00000 -0.00000 -0.00000 1.28102 D78 -1.87723 -0.00000 -0.00000 -0.00000 -0.00000 -1.87724 D79 -2.67222 -0.00000 -0.00000 -0.00000 -0.00000 -2.67222 D80 0.45271 -0.00000 -0.00000 -0.00000 -0.00000 0.45270 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13899 D83 -3.12192 -0.00000 -0.00000 -0.00000 -0.00000 -3.12192 D84 0.00956 0.00000 -0.00000 0.00000 0.00000 0.00956 D85 -2.95257 -0.00000 -0.00000 0.00000 0.00000 -2.95257 D86 0.18959 -0.00000 -0.00000 0.00000 0.00000 0.18959 D87 0.19956 -0.00000 -0.00000 0.00000 0.00000 0.19957 D88 -2.94146 -0.00000 -0.00000 0.00000 0.00000 -2.94146 D89 -3.13207 -0.00000 -0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 -0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 -0.00000 0.00000 -0.00000 3.13579 D97 -0.00482 -0.00000 -0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 -0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 -0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.069526D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721791 5.243772 7.310617 2 9 0 -1.084178 8.017428 3.886573 3 9 0 3.937969 9.708419 4.055857 4 8 0 3.114101 5.633794 4.849462 5 1 0 3.284151 5.418551 3.910722 6 7 0 5.213045 7.482199 0.928344 7 7 0 4.354786 6.046525 2.436341 8 7 0 4.959652 7.083870 3.063293 9 7 0 2.065422 7.505621 8.473204 10 7 0 -0.534331 9.408713 15.377020 11 6 0 4.530810 6.334501 1.159237 12 6 0 5.460298 7.926987 2.149623 13 6 0 4.959976 7.156858 4.514400 14 6 0 3.561061 6.918547 5.052950 15 6 0 2.448735 8.030808 4.953216 16 6 0 1.090562 7.559627 4.613998 17 6 0 0.150179 8.435686 4.211083 18 6 0 0.392173 9.854500 4.357275 19 6 0 1.681677 10.263479 4.334099 20 6 0 2.691143 9.395238 4.469474 21 6 0 3.116191 7.540184 6.305733 22 6 0 2.334971 6.873600 7.367693 23 6 0 1.062584 5.467385 8.877199 24 6 0 1.343709 6.721207 9.345024 25 6 0 0.941884 7.282065 10.649763 26 6 0 0.408163 6.470606 11.658882 27 6 0 0.024723 7.012439 12.875015 28 6 0 0.177407 8.385439 13.100773 29 6 0 0.716140 9.205944 12.103702 30 6 0 1.093978 8.652878 10.890261 31 6 0 -0.216141 8.951367 14.359658 32 1 0 4.154122 5.693263 0.375765 33 1 0 5.983912 8.833308 2.413907 34 1 0 0.855413 6.507560 4.707201 35 1 0 -0.445395 10.491018 4.637735 36 1 0 3.761017 8.313045 6.711182 37 1 0 0.503645 4.675715 9.354116 38 1 0 0.298287 5.402918 11.505199 39 1 0 -0.386236 6.376957 13.651013 40 1 0 0.835033 10.268805 12.280767 41 1 0 1.511570 9.282070 10.113537 42 1 0 5.357471 8.124371 4.806940 43 1 0 5.603529 6.368732 4.913145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224051 0.000000 3 F 5.952981 5.301894 0.000000 4 O 2.854458 4.922846 4.232155 0.000000 5 H 3.745771 5.083015 4.341832 0.977998 0.000000 6 N 7.611361 6.978009 4.045147 4.816361 4.107779 7 N 5.597825 5.964056 4.025672 2.744595 1.927280 8 N 5.648847 6.170673 2.986181 2.949437 2.509726 9 N 2.566253 5.587407 5.279366 4.211291 5.163081 10 N 9.354340 11.587423 12.176207 11.763951 12.727065 11 C 6.849800 6.465192 4.486111 4.014451 3.156548 12 C 6.914618 6.771657 3.020714 4.248824 3.758900 13 C 4.686637 6.137308 2.786615 2.416453 2.488880 14 C 3.359293 4.913880 2.986577 1.375416 1.905609 15 C 3.722010 3.690445 2.416082 2.489809 2.934041 16 C 3.610178 2.338424 3.610617 2.803387 3.144938 17 C 4.718622 1.343088 3.998912 4.128311 4.360630 18 C 5.634619 2.403332 3.561582 5.046335 5.314187 19 C 5.835986 3.590958 2.340163 4.873543 5.120595 20 C 5.123125 4.060934 1.350458 3.804174 4.059297 21 C 2.868389 4.870647 3.230868 2.398968 3.203999 22 C 1.742294 5.011698 4.644788 2.913013 3.868947 23 C 1.714274 6.001471 7.035592 4.523171 5.440922 24 C 2.542552 6.113061 6.605219 4.952457 5.915561 25 C 3.989084 7.098340 7.638280 6.409275 7.373844 26 C 4.705119 8.064027 8.986042 7.374995 8.331393 27 C 6.080358 9.112177 10.017952 8.709444 9.670724 28 C 6.766174 9.307444 9.884463 9.180406 10.144522 29 C 6.299508 8.495582 8.683344 8.434125 9.384239 30 C 4.982972 7.362052 7.477401 7.048902 7.998230 31 C 8.197001 10.550415 11.135442 10.608517 11.572082 32 H 7.362774 6.720663 5.450806 4.593380 3.650786 33 H 7.418101 7.265831 2.765448 4.940105 4.603230 34 H 3.020852 2.591360 4.491314 2.425979 2.778325 35 H 6.274918 2.662881 4.490537 6.025567 6.337821 36 H 3.733391 5.616202 3.004851 3.326092 4.055622 37 H 2.445906 6.601686 8.074295 5.293799 6.157399 38 H 4.432404 8.172535 9.342233 7.230556 8.160374 39 H 6.777058 9.925853 11.039222 9.501155 10.452921 40 H 7.123180 8.900257 8.808598 9.049960 9.979018 41 H 4.920204 6.863841 6.539470 6.602159 7.519556 42 H 5.271093 6.507946 2.255730 3.352236 3.524673 43 H 4.699075 6.964013 3.829170 2.596429 2.699483 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175145 6.619204 6.149926 0.000000 10 N 15.668696 14.236184 13.682713 7.618605 0.000000 11 C 1.354978 1.320950 2.090666 7.806650 15.402980 12 C 1.323061 2.200114 1.340256 7.189605 14.597778 13 C 3.609666 2.432575 1.452942 4.916524 12.379611 14 C 4.478741 2.870028 2.437647 3.778854 11.382425 15 C 4.913448 3.728950 3.282256 3.579535 10.929456 16 C 5.530362 4.205570 4.195341 3.980796 11.040925 17 C 6.108856 5.151360 5.125998 4.764331 11.229136 18 C 6.373868 5.821766 5.496603 5.025721 11.067607 19 C 5.639614 5.341319 4.740251 4.988510 11.295461 20 C 4.749664 4.256197 3.530708 4.471246 11.374464 21 C 5.772042 4.328663 3.757657 2.408992 9.955198 22 C 7.079471 5.392767 5.045892 1.301639 8.877444 23 C 9.190762 7.256628 7.183430 2.307229 7.767360 24 C 9.294696 7.566484 7.257184 1.377042 6.865472 25 C 10.620210 8.979686 8.586983 2.459618 5.389694 26 C 11.800621 10.040465 9.745578 3.737152 4.831699 27 C 13.033124 11.342326 10.983102 4.876845 3.509231 28 C 13.203845 11.689787 11.194417 5.074749 2.595180 29 C 12.168897 10.801830 10.209779 4.229914 3.509901 30 C 10.843293 9.428399 8.869423 2.846413 4.832565 31 C 14.561412 13.095685 12.565200 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556625 16.150041 33 H 2.150959 3.228113 2.128696 7.337057 14.521050 34 H 5.849670 4.197019 4.458626 4.079587 11.144197 35 H 7.404763 6.902274 6.580430 5.470614 10.794051 36 H 6.019959 4.874827 4.031711 2.575208 9.733820 37 H 10.052285 8.035298 8.076489 3.350152 7.730073 38 H 11.846861 9.955581 9.788753 4.091102 5.632997 39 H 13.944168 12.180121 11.881838 5.839025 3.491787 40 H 12.482375 11.275151 10.588585 4.862775 3.493093 41 H 10.065198 8.802952 8.150294 2.480567 5.648540 42 H 3.934049 3.307954 2.069108 4.966078 12.169202 43 H 4.155830 2.792442 2.085174 5.146333 12.506299 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054938 3.612943 1.517824 0.000000 15 C 4.648308 4.115875 2.694936 1.576179 0.000000 16 C 5.027088 5.030178 3.891594 2.589792 1.477062 17 C 5.737479 5.718894 4.986135 3.826821 2.449091 18 C 6.304455 5.854479 5.307239 4.375572 2.812551 19 C 5.799498 4.950667 4.520049 3.903511 2.440595 20 C 4.869307 3.899447 3.187470 2.689089 1.467800 21 C 5.471859 4.787244 2.599106 1.467586 1.586037 22 C 6.607364 6.172969 3.887437 2.619800 2.679883 23 C 8.505729 8.405344 6.089170 4.793031 4.887760 24 C 8.792853 8.376993 6.049967 4.835028 4.714246 25 C 10.190601 9.648024 7.335081 6.190037 5.939854 26 C 11.280837 10.866054 8.499033 7.333468 7.180816 27 C 12.570755 12.058852 9.709658 8.584825 8.346725 28 C 12.874733 12.167449 9.904957 8.852590 8.465659 29 C 11.940611 11.100741 8.933442 7.939702 7.450656 30 C 10.577312 9.797470 7.604973 6.570282 6.121344 31 C 14.269991 13.503936 11.266834 10.247655 9.819886 32 H 1.080236 3.137226 4.463161 4.871252 5.415304 33 H 3.151148 1.079554 2.875935 4.062150 4.426011 34 H 5.111413 5.455359 4.160072 2.758438 2.217991 35 H 7.357934 6.902330 6.352154 5.383924 3.811581 36 H 5.944015 4.883075 2.756832 2.175855 2.211829 37 H 9.280392 9.329732 7.031202 5.733945 5.865829 38 H 11.216997 10.979257 8.583642 7.387445 7.379615 39 H 13.424739 12.994866 10.614515 9.476348 9.296449 40 H 12.362280 11.380566 9.328227 8.420024 7.829794 41 H 9.898659 8.991809 6.910742 5.949470 5.391924 42 H 4.146412 2.666621 1.086123 2.177527 2.913914 43 H 3.904321 3.175803 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728369 2.347078 1.338354 0.000000 21 C 2.639226 3.739881 4.070974 3.655340 2.644568 22 C 3.098712 4.144588 4.660777 4.595734 3.858133 23 C 4.749015 5.604992 6.334504 6.635176 6.124400 24 C 4.811407 5.542680 5.966623 6.145835 5.721627 25 C 6.043972 6.588949 6.820192 7.023086 6.761759 26 C 7.161146 7.706997 8.047637 8.346267 8.090306 27 C 8.347444 8.780951 8.986892 9.287735 9.134586 28 C 8.575615 8.889874 8.868654 9.090899 9.046430 29 C 7.677643 7.950286 7.780277 7.900467 7.887833 30 C 6.370768 6.749026 6.679546 6.776629 6.657969 31 C 9.930876 10.168269 10.061480 10.287624 10.318192 32 H 5.552597 6.185637 6.878995 6.532095 5.709936 33 H 5.514303 6.117220 6.007251 4.923591 3.922174 34 H 1.082048 2.112145 3.396917 3.863787 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478095 4.393596 4.389314 3.711923 2.709433 37 H 5.579439 6.380683 7.197268 7.603384 7.135739 38 H 7.264140 7.900870 8.421295 8.772884 8.435983 39 H 9.232945 9.676693 9.953532 10.304670 10.143025 40 H 8.135373 8.303563 7.946667 7.991644 8.076173 41 H 5.778320 6.116266 5.891967 5.864640 5.767118 42 H 4.308442 5.250509 5.277284 4.279115 2.972926 43 H 4.677028 5.874029 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539610 1.475930 0.000000 26 C 6.093736 4.721154 3.028610 2.508383 1.400587 27 C 7.279503 5.973870 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794514 29 C 6.492414 5.521795 4.950471 3.765377 2.422025 30 C 5.132771 4.136953 3.768391 2.486258 1.400036 31 C 8.829586 7.727410 6.620470 5.705550 4.229765 32 H 6.297057 7.320489 9.048923 9.455300 10.881075 33 H 5.004229 6.457184 8.793353 8.604234 9.780477 34 H 2.955120 3.066153 4.302763 4.668349 5.993445 35 H 4.916761 5.316843 6.744179 6.290544 6.954596 36 H 1.085129 2.129933 4.480062 3.913368 4.952055 37 H 4.931858 3.482863 1.080094 2.211295 2.943436 38 H 6.288317 4.840448 2.737643 2.738092 2.162679 39 H 8.220294 6.865256 5.071066 4.653253 3.404501 40 H 6.953423 6.157559 5.889796 4.632796 3.404733 41 H 4.484233 3.744112 4.035089 2.678957 2.147580 42 H 2.758802 4.154201 6.486343 6.218791 7.371938 43 H 3.081956 4.118637 6.094780 6.157261 7.448081 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914075 13.229641 13.601026 12.716255 11.343651 33 H 11.051738 12.176300 12.170670 11.035416 9.787369 34 H 6.966152 8.225457 8.627756 7.874573 6.549011 35 H 8.135649 8.954011 8.743247 7.664284 6.696456 36 H 6.254274 7.324227 7.326280 6.256821 4.969234 37 H 2.922789 4.252808 5.282606 5.303616 4.304191 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392273 2.144589 1.083313 42 H 8.612764 9.734908 9.782070 8.715187 7.447382 43 H 8.515115 9.743142 10.027321 9.145516 7.828110 31 32 33 34 35 31 C 0.000000 32 H 15.008787 0.000000 33 H 13.459405 4.166778 0.000000 34 H 10.014507 5.505079 6.080280 0.000000 35 H 9.845755 7.895467 7.002100 4.191046 0.000000 36 H 8.644329 6.866972 4.866057 3.964625 5.170750 37 H 6.622291 9.745367 9.771664 5.007317 7.547363 38 H 4.583019 11.782022 11.258130 6.909660 8.579271 39 H 2.675573 14.046868 13.148575 9.030533 9.907986 40 H 2.676266 13.178809 11.221700 8.456140 7.752730 41 H 4.596074 10.709193 8.915578 6.112031 5.939333 42 H 11.090694 5.195541 2.573252 4.784616 6.269203 43 H 11.391891 4.810909 3.530583 4.754608 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591049 2.279945 0.000000 39 H 8.313206 4.706319 2.453945 0.000000 40 H 6.588373 6.321215 4.956457 4.302970 0.000000 41 H 4.192259 4.776101 4.296115 4.955309 2.475528 42 H 2.492068 7.491974 8.824303 10.689306 8.994951 43 H 3.226166 6.971180 8.516664 10.593758 9.603697 41 42 43 41 H 0.000000 42 H 6.655163 0.000000 43 H 7.230197 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257172 0.0643487 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7247155335 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6905718865 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3327 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2823. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3417 2682. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001345 -0.000000258 -0.000000117 2 9 -0.000000214 -0.000001735 -0.000000006 3 9 -0.000001183 0.000001137 0.000000115 4 8 0.000001125 0.000000612 -0.000000065 5 1 0.000001284 0.000000794 -0.000000098 6 7 0.000000075 0.000002041 0.000000048 7 7 0.000000858 0.000001501 -0.000000013 8 7 0.000000273 0.000001771 -0.000000055 9 7 0.000000025 -0.000000128 0.000000016 10 7 -0.000001183 -0.000001929 0.000000005 11 6 0.000000776 0.000001647 -0.000000044 12 6 0.000000030 0.000002047 0.000000105 13 6 0.000000286 0.000001676 0.000000030 14 6 0.000000479 0.000000994 -0.000000060 15 6 -0.000000195 0.000000154 0.000000074 16 6 0.000000043 -0.000000552 -0.000000028 17 6 -0.000000476 -0.000000974 0.000000009 18 6 -0.000001224 -0.000000907 0.000000081 19 6 -0.000001559 -0.000000234 0.000000138 20 6 -0.000001023 0.000000523 0.000000024 21 6 -0.000000050 0.000000557 0.000000010 22 6 0.000000459 0.000000060 -0.000000015 23 6 0.000001218 -0.000000725 -0.000000070 24 6 0.000000462 -0.000000584 -0.000000069 25 6 0.000000160 -0.000000876 -0.000000024 26 6 0.000000608 -0.000001222 -0.000000049 27 6 0.000000264 -0.000001509 -0.000000085 28 6 -0.000000549 -0.000001413 0.000000020 29 6 -0.000000987 -0.000001087 0.000000048 30 6 -0.000000646 -0.000000784 0.000000032 31 6 -0.000000834 -0.000001697 0.000000086 32 1 0.000001118 0.000001457 -0.000000076 33 1 -0.000000648 0.000002394 0.000000079 34 1 0.000000633 -0.000000672 -0.000000051 35 1 -0.000001641 -0.000001402 0.000000107 36 1 -0.000000411 0.000000945 0.000000046 37 1 0.000001647 -0.000001066 -0.000000150 38 1 0.000001207 -0.000001286 -0.000000127 39 1 0.000000603 -0.000001770 -0.000000083 40 1 -0.000001608 -0.000000995 0.000000105 41 1 -0.000000998 -0.000000522 0.000000074 42 1 -0.000000280 0.000001946 0.000000057 43 1 0.000000727 0.000002070 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002394 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 0.000000227 RMS 0.000000055 Search for a local minimum. Step number 178 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= -4.55D-13 DEPred=-1.07D-11 R= 4.25D-02 Trust test= 4.25D-02 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-7.28174293D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80114 0.19886 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 -0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 -0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 -0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 -0.00000 0.00000 -0.00000 -0.00000 2.97854 R22 2.77333 0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 -0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 -0.00000 0.00000 0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 0.00000 -0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 -0.00000 -0.00000 2.27728 A8 1.94944 -0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 -0.00000 -0.00000 0.00000 0.00000 1.92440 A16 1.89002 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 -0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 0.00000 0.00000 2.00475 A23 2.00804 -0.00000 0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 -0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 -0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 0.00000 -0.00000 -0.00000 1.95271 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 -0.00000 -0.00000 0.00000 0.00000 2.09809 A32 2.08312 0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 0.00000 0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 -0.00000 0.00000 0.00000 2.11886 A41 2.05895 0.00000 -0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 -0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 -0.00000 0.00000 0.00000 2.02696 A46 2.12946 -0.00000 -0.00000 -0.00000 -0.00000 2.12946 A47 1.92664 0.00000 -0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 -0.00000 0.00000 -0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 0.00000 -0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 -0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 0.00000 0.00000 2.08788 A60 2.07705 0.00000 -0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84933 0.00000 -0.00000 -0.00002 -0.00002 -0.84935 D6 1.68033 0.00000 -0.00000 -0.00001 -0.00002 1.68032 D7 2.90252 -0.00000 -0.00000 -0.00001 -0.00002 2.90250 D8 -0.00796 -0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 -0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 0.00001 0.00001 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 -0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 -0.00001 -0.00001 -3.11981 D19 0.01967 0.00000 -0.00000 -0.00001 -0.00001 0.01966 D20 -0.84168 0.00000 0.00000 0.00003 0.00003 -0.84165 D21 -2.99533 0.00000 0.00000 0.00003 0.00003 -2.99530 D22 1.21491 0.00000 0.00000 0.00003 0.00003 1.21494 D23 2.27160 0.00000 0.00000 0.00004 0.00004 2.27164 D24 0.11794 0.00000 0.00000 0.00004 0.00004 0.11798 D25 -1.95500 0.00000 0.00000 0.00004 0.00004 -1.95496 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13043 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17677 0.00000 0.00000 0.00000 0.00000 1.17678 D31 -1.31006 0.00000 0.00000 0.00000 0.00000 -1.31006 D32 -2.61582 0.00000 0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 0.00000 0.00000 0.00000 0.00000 0.80093 D35 -0.50483 -0.00000 0.00000 0.00000 0.00000 -0.50483 D36 -0.89807 0.00000 0.00000 0.00000 0.00000 -0.89807 D37 2.89829 0.00000 0.00000 0.00000 0.00000 2.89829 D38 1.59253 0.00000 0.00000 0.00000 0.00000 1.59253 D39 -0.03307 0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 -0.00000 -0.00000 0.00001 0.00000 2.44363 D42 -0.10716 -0.00000 0.00000 0.00001 0.00001 -0.10715 D43 0.08074 -0.00000 -0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 0.00000 -0.00000 0.00000 0.00000 0.19780 D47 -2.87880 -0.00000 0.00000 -0.00001 -0.00001 -2.87881 D48 0.27920 0.00000 0.00000 -0.00001 -0.00001 0.27919 D49 -0.25760 -0.00000 0.00000 -0.00001 -0.00001 -0.25761 D50 2.90040 0.00000 0.00000 -0.00001 -0.00001 2.90039 D51 2.30481 -0.00000 0.00000 -0.00001 -0.00001 2.30480 D52 -0.82038 -0.00000 0.00000 -0.00001 -0.00001 -0.82039 D53 0.02712 -0.00000 -0.00000 0.00002 0.00001 0.02714 D54 3.06911 -0.00000 -0.00000 0.00001 0.00001 3.06912 D55 -2.54457 -0.00000 -0.00000 0.00001 0.00001 -2.54455 D56 0.49742 0.00000 -0.00000 0.00001 0.00001 0.49743 D57 1.18260 0.00000 -0.00000 0.00002 0.00002 1.18262 D58 -2.05859 0.00000 -0.00000 0.00001 0.00001 -2.05858 D59 -0.23421 0.00000 -0.00000 0.00001 0.00001 -0.23421 D60 -2.57215 0.00000 -0.00000 0.00000 0.00000 -2.57214 D61 2.28111 -0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 0.00000 0.00000 0.00000 -0.05683 D63 3.12939 0.00000 -0.00000 0.00000 0.00000 3.12940 D64 -0.20668 0.00000 -0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 -0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 0.00000 0.00000 -2.84724 D68 0.46482 -0.00000 -0.00000 0.00001 0.00001 0.46482 D69 0.48524 0.00000 -0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 -0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 0.00000 -0.00000 -0.00000 2.70798 D73 2.79024 0.00000 0.00000 -0.00001 -0.00001 2.79023 D74 -0.24871 0.00000 0.00000 -0.00000 -0.00000 -0.24872 D75 -0.05479 0.00000 0.00000 0.00001 0.00001 -0.05478 D76 3.07014 0.00000 0.00000 0.00001 0.00001 3.07015 D77 1.28102 0.00000 0.00000 0.00000 0.00000 1.28103 D78 -1.87724 0.00000 0.00000 0.00001 0.00001 -1.87723 D79 -2.67222 0.00000 0.00000 0.00001 0.00001 -2.67222 D80 0.45270 0.00000 0.00000 0.00001 0.00001 0.45271 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D83 -3.12192 0.00000 0.00000 0.00000 0.00000 -3.12192 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95257 -0.00000 -0.00000 -0.00001 -0.00001 -2.95258 D86 0.18959 -0.00000 -0.00000 -0.00001 -0.00001 0.18959 D87 0.19957 -0.00000 -0.00000 -0.00001 -0.00001 0.19956 D88 -2.94146 0.00000 -0.00000 -0.00000 -0.00000 -2.94146 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12472 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 -0.00000 0.00000 0.00000 0.00149 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 0.000021 0.000004 NO Predicted change in Energy=-1.847837D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721815 5.243763 7.310625 2 9 0 -1.084187 8.017428 3.886618 3 9 0 3.937962 9.708409 4.055829 4 8 0 3.114106 5.633790 4.849461 5 1 0 3.284140 5.418556 3.910716 6 7 0 5.213059 7.482200 0.928337 7 7 0 4.354751 6.046549 2.436328 8 7 0 4.959648 7.083873 3.063283 9 7 0 2.065433 7.505618 8.473205 10 7 0 -0.534371 9.408728 15.376997 11 6 0 4.530787 6.334523 1.159225 12 6 0 5.460325 7.926975 2.149617 13 6 0 4.959978 7.156856 4.514391 14 6 0 3.561065 6.918543 5.052946 15 6 0 2.448740 8.030802 4.953220 16 6 0 1.090563 7.559622 4.614014 17 6 0 0.150175 8.435683 4.211115 18 6 0 0.392171 9.854497 4.357311 19 6 0 1.681675 10.263472 4.334116 20 6 0 2.691144 9.395232 4.469473 21 6 0 3.116203 7.540179 6.305733 22 6 0 2.334987 6.873595 7.367696 23 6 0 1.062606 5.467377 8.877206 24 6 0 1.343722 6.721203 9.345026 25 6 0 0.941890 7.282065 10.649761 26 6 0 0.408162 6.470608 11.658879 27 6 0 0.024711 7.012445 12.875007 28 6 0 0.177391 8.385446 13.100761 29 6 0 0.716132 9.205948 12.103692 30 6 0 1.093980 8.652878 10.890256 31 6 0 -0.216170 8.951378 14.359641 32 1 0 4.154078 5.693300 0.375750 33 1 0 5.983967 8.833279 2.413904 34 1 0 0.855414 6.507554 4.707215 35 1 0 -0.445391 10.491015 4.637789 36 1 0 3.761030 8.313041 6.711180 37 1 0 0.503670 4.675707 9.354125 38 1 0 0.298288 5.402919 11.505198 39 1 0 -0.386255 6.376966 13.651003 40 1 0 0.835021 10.268810 12.280755 41 1 0 1.511578 9.282068 10.113533 42 1 0 5.357474 8.124368 4.806931 43 1 0 5.603533 6.368728 4.913131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224049 0.000000 3 F 5.952988 5.301889 0.000000 4 O 2.854456 4.922851 4.232152 0.000000 5 H 3.745769 5.083010 4.341818 0.977998 0.000000 6 N 7.611372 6.978051 4.045131 4.816372 4.107791 7 N 5.597820 5.964038 4.025633 2.744591 1.927279 8 N 5.648847 6.170684 2.986165 2.949439 2.509731 9 N 2.566253 5.587382 5.279381 4.211291 5.163079 10 N 9.354340 11.587357 12.176224 11.763952 12.727062 11 C 6.849803 6.465197 4.486075 4.014456 3.156554 12 C 6.914628 6.771705 3.020719 4.248835 3.758912 13 C 4.686634 6.137313 2.786615 2.416452 2.488884 14 C 3.359292 4.913882 2.986578 1.375416 1.905608 15 C 3.722011 3.690446 2.416083 2.489808 2.934031 16 C 3.610179 2.338424 3.610615 2.803389 3.144928 17 C 4.718619 1.343088 3.998909 4.128314 4.360623 18 C 5.634615 2.403333 3.561582 5.046336 5.314180 19 C 5.835982 3.590956 2.340164 4.873540 5.120584 20 C 5.123127 4.060934 1.350458 3.804173 4.059287 21 C 2.868388 4.870643 3.230879 2.398969 3.203997 22 C 1.742294 5.011687 4.644800 2.913014 3.868945 23 C 1.714274 6.001454 7.035602 4.523171 5.440920 24 C 2.542552 6.113032 6.605232 4.952457 5.915559 25 C 3.989084 7.098300 7.638294 6.409276 7.373841 26 C 4.705119 8.063981 8.986056 7.374996 8.331392 27 C 6.080358 9.112123 10.017967 8.709445 9.670722 28 C 6.766174 9.307387 9.884479 9.180407 10.144519 29 C 6.299508 8.495530 8.683360 8.434124 9.384234 30 C 4.982972 7.362008 7.477417 7.048901 7.998226 31 C 8.197001 10.550352 11.135459 10.608518 11.572080 32 H 7.362776 6.720653 5.450761 4.593384 3.650789 33 H 7.418115 7.265899 2.765485 4.940118 4.603244 34 H 3.020854 2.591361 4.491311 2.425982 2.778315 35 H 6.274909 2.662884 4.490538 6.025567 6.337813 36 H 3.733390 5.616197 3.004871 3.326093 4.055622 37 H 2.445906 6.601668 8.074304 5.293798 6.157397 38 H 4.432404 8.172494 9.342246 7.230558 8.160374 39 H 6.777058 9.925797 11.039236 9.501157 10.452920 40 H 7.123180 8.900203 8.808614 9.049959 9.979013 41 H 4.920204 6.863802 6.539486 6.602157 7.519551 42 H 5.271089 6.507950 2.255739 3.352236 3.524676 43 H 4.699070 6.964017 3.829173 2.596427 2.699491 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175153 6.619195 6.149927 0.000000 10 N 15.668703 14.236176 13.682717 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402975 12 C 1.323061 2.200114 1.340256 7.189617 14.597793 13 C 3.609666 2.432577 1.452942 4.916526 12.379621 14 C 4.478749 2.870018 2.437647 3.778855 11.382427 15 C 4.913461 3.728925 3.282254 3.579531 10.929445 16 C 5.530387 4.205548 4.195345 3.980784 11.040897 17 C 6.108891 5.151338 5.126006 4.764310 11.229085 18 C 6.373901 5.821742 5.496609 5.025696 11.067551 19 C 5.639634 5.341290 4.740250 4.988495 11.295427 20 C 4.749672 4.256165 3.530702 4.471244 11.374455 21 C 5.772050 4.328653 3.757657 2.408992 9.955199 22 C 7.079480 5.392759 5.045892 1.301639 8.877445 23 C 9.190772 7.256622 7.183431 2.307229 7.767360 24 C 9.294705 7.566477 7.257185 1.377042 6.865472 25 C 10.620218 8.979678 8.586985 2.459618 5.389694 26 C 11.800630 10.040460 9.745582 3.737153 4.831700 27 C 13.033133 11.342320 10.983106 4.876846 3.509231 28 C 13.203852 11.689779 11.194420 5.074749 2.595180 29 C 12.168903 10.801818 10.209780 4.229914 3.509902 30 C 10.843299 9.428387 8.869423 2.846412 4.832565 31 C 14.561419 13.095677 12.565204 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556618 16.150027 33 H 2.150959 3.228113 2.128696 7.337078 14.521076 34 H 5.849694 4.197000 4.458630 4.079578 11.144172 35 H 7.404799 6.902251 6.580435 5.470580 10.793974 36 H 6.019963 4.874818 4.031710 2.575211 9.733827 37 H 10.052296 8.035294 8.076489 3.350152 7.730072 38 H 11.846872 9.955579 9.788759 4.091103 5.632997 39 H 13.944178 12.180118 11.881844 5.839026 3.491787 40 H 12.482379 11.275138 10.588586 4.862775 3.493093 41 H 10.065203 8.802937 8.150292 2.480566 5.648541 42 H 3.934048 3.307953 2.069107 4.966080 12.169212 43 H 4.155824 2.792456 2.085175 5.146338 12.506317 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536846 0.000000 14 C 4.054936 3.612954 1.517824 0.000000 15 C 4.648299 4.115897 2.694934 1.576177 0.000000 16 C 5.027085 5.030211 3.891596 2.589793 1.477063 17 C 5.737479 5.718937 4.986139 3.826822 2.449091 18 C 6.304452 5.854523 5.307240 4.375571 2.812551 19 C 5.799484 4.950702 4.520048 3.903508 2.440593 20 C 4.869288 3.899471 3.187468 2.689087 1.467801 21 C 5.471856 4.787256 2.599106 1.467586 1.586036 22 C 6.607363 6.172981 3.887436 2.619801 2.679881 23 C 8.505731 8.405355 6.089170 4.793031 4.887758 24 C 8.792852 8.377005 6.049969 4.835029 4.714242 25 C 10.190599 9.648037 7.335085 6.190038 5.939848 26 C 11.280837 10.866067 8.499039 7.333471 7.180809 27 C 12.570754 12.058866 9.709666 8.584827 8.346717 28 C 12.874729 12.167463 9.904965 8.852592 8.465650 29 C 11.940604 11.100754 8.933448 7.939703 7.450647 30 C 10.577305 9.797483 7.604977 6.570283 6.121336 31 C 14.269986 13.503950 11.266843 10.247658 9.819876 32 H 1.080236 3.137226 4.463163 4.871247 5.415286 33 H 3.151148 1.079554 2.875934 4.062168 4.426050 34 H 5.111413 5.455388 4.160074 2.758440 2.217992 35 H 7.357933 6.902374 6.352153 5.383920 3.811579 36 H 5.944011 4.883084 2.756832 2.175856 2.211829 37 H 9.280395 9.329743 7.031202 5.733944 5.865827 38 H 11.217000 10.979270 8.583648 7.387448 7.379609 39 H 13.424740 12.994880 10.614524 9.476351 9.296441 40 H 12.362270 11.380579 9.328233 8.420025 7.829785 41 H 9.898650 8.991820 6.910743 5.949469 5.391917 42 H 4.146411 2.666620 1.086123 2.177526 2.913913 43 H 3.904327 3.175791 1.092841 2.119792 3.566065 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781827 2.387768 1.353004 0.000000 20 C 2.439716 2.728370 2.347079 1.338353 0.000000 21 C 2.639225 3.739876 4.070966 3.655334 2.644569 22 C 3.098708 4.144578 4.660765 4.595725 3.858134 23 C 4.749007 5.604978 6.334489 6.635166 6.124401 24 C 4.811394 5.542657 5.966597 6.145820 5.721625 25 C 6.043954 6.588916 6.820156 7.023065 6.761755 26 C 7.161127 7.706962 8.047599 8.346244 8.090302 27 C 8.347421 8.780910 8.986848 9.287708 9.134579 28 C 8.575590 8.889830 8.868606 9.090870 9.046423 29 C 7.677620 7.950244 7.780230 7.900439 7.887826 30 C 6.370748 6.748990 6.679506 6.776604 6.657963 31 C 9.930850 10.168222 10.061427 10.287592 10.318183 32 H 5.552582 6.185623 6.878978 6.532068 5.709908 33 H 5.514353 6.117285 6.007320 4.923655 3.922223 34 H 1.082048 2.112145 3.396918 3.863784 3.430030 35 H 3.309499 2.182003 1.088730 2.160649 3.326698 36 H 3.478094 4.393591 4.389305 3.711917 2.709437 37 H 5.579432 6.380669 7.197253 7.603374 7.135740 38 H 7.264123 7.900838 8.421261 8.772864 8.435979 39 H 9.232922 9.676651 9.953486 10.304642 10.143018 40 H 8.135349 8.303521 7.946618 7.991615 8.076166 41 H 5.778302 6.116234 5.891930 5.864617 5.767113 42 H 4.308444 5.250512 5.277285 4.279114 2.972926 43 H 4.677029 5.874031 6.294268 5.557451 4.223573 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539610 1.475930 0.000000 26 C 6.093737 4.721155 3.028609 2.508383 1.400587 27 C 7.279504 5.973871 4.409861 3.779600 2.421906 28 C 7.451409 6.309434 5.209334 4.270314 2.794515 29 C 6.492414 5.521795 4.950471 3.765377 2.422025 30 C 5.132770 4.136953 3.768392 2.486258 1.400036 31 C 8.829587 7.727411 6.620470 5.705550 4.229765 32 H 6.297051 7.320485 9.048922 9.455295 10.881068 33 H 5.004249 6.457203 8.793370 8.604254 9.780498 34 H 2.955121 3.066151 4.302757 4.668338 5.993430 35 H 4.916749 5.316825 6.744156 6.290508 6.954547 36 H 1.085129 2.129934 4.480063 3.913371 4.952059 37 H 4.931858 3.482863 1.080094 2.211295 2.943436 38 H 6.288319 4.840449 2.737641 2.738092 2.162679 39 H 8.220296 6.865257 5.071064 4.653253 3.404501 40 H 6.953423 6.157559 5.889796 4.632796 3.404734 41 H 4.484232 3.744111 4.035090 2.678957 2.147580 42 H 2.758801 4.154200 6.486341 6.218793 7.371941 43 H 3.081956 4.118638 6.094780 6.157266 7.448089 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425787 1.399147 0.000000 30 C 2.413178 2.788117 2.407902 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914071 13.229635 13.601015 12.716241 11.343639 33 H 11.051759 12.176323 12.170694 11.035440 9.787393 34 H 6.966134 8.225437 8.627735 7.874553 6.548994 35 H 8.135596 8.953949 8.743179 7.664218 6.696399 36 H 6.254279 7.324233 7.326286 6.256826 4.969237 37 H 2.922787 4.252806 5.282605 5.303616 4.304191 38 H 1.084274 2.131148 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612769 9.734916 9.782078 8.715193 7.447385 43 H 8.515127 9.743157 10.027336 9.145527 7.828118 31 32 33 34 35 31 C 0.000000 32 H 15.008775 0.000000 33 H 13.459430 4.166778 0.000000 34 H 10.014484 5.505069 6.080322 0.000000 35 H 9.845681 7.895452 7.002170 4.191046 0.000000 36 H 8.644336 6.866965 4.866074 3.964626 5.170735 37 H 6.622290 9.745367 9.771680 5.007311 7.547341 38 H 4.583020 11.782022 11.258150 6.909644 8.579224 39 H 2.675574 14.046863 13.148597 9.030512 9.907923 40 H 2.676266 13.178792 11.221725 8.456120 7.752661 41 H 4.596075 10.709177 8.915602 6.112017 5.939280 42 H 11.090704 5.195539 2.573252 4.784618 6.269200 43 H 11.391908 4.810920 3.530563 4.754609 7.325199 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591054 2.279942 0.000000 39 H 8.313213 4.706317 2.453945 0.000000 40 H 6.588378 6.321216 4.956457 4.302970 0.000000 41 H 4.192261 4.776102 4.296114 4.955309 2.475528 42 H 2.492066 7.491972 8.824309 10.689315 8.994957 43 H 3.226166 6.971180 8.516676 10.593774 9.603709 41 42 43 41 H 0.000000 42 H 6.655164 0.000000 43 H 7.230203 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257182 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7254535916 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6913099271 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000030 -0.000021 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1217 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1946 1823. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001350 -0.000000344 -0.000000058 2 9 -0.000000254 -0.000001733 -0.000000025 3 9 -0.000001307 0.000001187 0.000000255 4 8 0.000001099 0.000000631 -0.000000189 5 1 0.000001260 0.000000715 -0.000000028 6 7 0.000000286 0.000001968 -0.000000184 7 7 0.000001147 0.000001576 -0.000000036 8 7 0.000000636 0.000001692 0.000000103 9 7 0.000000013 -0.000000095 0.000000029 10 7 -0.000001082 -0.000001950 0.000000061 11 6 0.000000676 0.000001562 -0.000000044 12 6 -0.000000718 0.000002258 0.000000167 13 6 0.000000388 0.000001747 -0.000000136 14 6 0.000000432 0.000000882 0.000000103 15 6 -0.000000495 0.000000369 -0.000000216 16 6 0.000000130 -0.000000427 0.000000071 17 6 -0.000000374 -0.000001139 0.000000034 18 6 -0.000001583 -0.000001083 0.000000020 19 6 -0.000001238 0.000000250 0.000000059 20 6 -0.000000849 0.000000018 0.000000172 21 6 0.000000192 0.000000593 0.000000086 22 6 0.000000321 0.000000099 -0.000000076 23 6 0.000001105 -0.000000701 -0.000000190 24 6 0.000000571 -0.000000582 0.000000003 25 6 0.000000108 -0.000000874 -0.000000028 26 6 0.000000585 -0.000001249 -0.000000125 27 6 0.000000251 -0.000001677 -0.000000013 28 6 -0.000000444 -0.000001473 -0.000000118 29 6 -0.000000933 -0.000000914 -0.000000060 30 6 -0.000000661 -0.000000833 0.000000036 31 6 -0.000000995 -0.000001608 0.000000221 32 1 0.000001229 0.000001420 -0.000000051 33 1 -0.000000695 0.000002408 0.000000117 34 1 0.000000668 -0.000000589 -0.000000066 35 1 -0.000001659 -0.000001378 0.000000076 36 1 -0.000000438 0.000000913 0.000000035 37 1 0.000001672 -0.000001052 -0.000000166 38 1 0.000001213 -0.000001235 -0.000000079 39 1 0.000000646 -0.000001771 -0.000000066 40 1 -0.000001596 -0.000001014 0.000000118 41 1 -0.000001033 -0.000000516 0.000000089 42 1 -0.000000291 0.000001861 0.000000067 43 1 0.000000667 0.000002090 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002408 RMS 0.000000908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000092 Search for a local minimum. Step number 179 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= 3.37D-11 DEPred=-1.85D-11 R=-1.82D+00 Trust test=-1.82D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.71759912D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32847 0.67153 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 0.00000 0.00000 1.84815 R6 2.59916 0.00000 -0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 0.00000 2.56054 R8 2.50022 0.00000 -0.00000 0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 0.00000 0.00000 -0.00000 0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 0.00000 -0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 0.00000 -0.00000 2.06517 R21 2.97854 -0.00000 0.00000 0.00000 0.00001 2.97855 R22 2.77334 0.00000 -0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 -0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 0.00000 -0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 0.00000 0.00000 -0.00000 0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 -0.00000 0.00000 -0.00000 2.04832 R43 2.64400 0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 -0.00000 0.00000 0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27728 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 0.00000 -0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 0.00000 -0.00000 0.00000 2.00039 A10 2.15890 0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 -0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 -0.00000 0.00000 -0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92440 0.00000 -0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 -0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 -0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 -0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 0.00000 -0.00000 -0.00000 2.16552 A28 1.95271 0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 0.00000 -0.00000 2.09336 A31 2.09809 0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 0.00000 -0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 -0.00000 -0.00000 -0.00001 2.11885 A41 2.05895 -0.00000 -0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 0.00000 0.00001 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12946 0.00000 0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 0.00000 0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 0.00000 0.00000 1.99233 A50 2.19525 0.00000 0.00000 -0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 0.00000 -0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 0.00000 -0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 -0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A61 2.10750 0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 0.00000 -0.00000 0.00000 2.10250 A63 2.07312 -0.00000 -0.00000 0.00000 0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 -0.00000 0.00000 0.00000 2.09908 A66 2.09549 0.00000 0.00000 -0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 -0.00000 0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 0.00000 -0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 0.00000 -0.00000 -0.00000 3.12291 D5 -0.84935 0.00000 0.00001 0.00000 0.00001 -0.84933 D6 1.68032 -0.00000 0.00001 -0.00000 0.00001 1.68032 D7 2.90250 0.00000 0.00001 -0.00000 0.00001 2.90251 D8 -0.00796 -0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11802 0.00000 -0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01966 -0.00000 0.00001 0.00000 0.00001 0.01966 D20 -0.84165 -0.00000 -0.00002 0.00000 -0.00002 -0.84167 D21 -2.99530 -0.00000 -0.00002 -0.00000 -0.00002 -2.99532 D22 1.21494 -0.00000 -0.00002 -0.00000 -0.00002 1.21492 D23 2.27164 -0.00000 -0.00003 -0.00000 -0.00003 2.27161 D24 0.11798 -0.00000 -0.00003 -0.00000 -0.00003 0.11795 D25 -1.95496 -0.00000 -0.00003 -0.00000 -0.00003 -1.95499 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 -0.00000 0.00000 -3.13043 D28 -0.00254 -0.00000 -0.00000 0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 0.00000 0.00000 -3.13482 D30 1.17678 -0.00000 -0.00000 0.00000 -0.00000 1.17678 D31 -1.31006 -0.00000 -0.00000 0.00000 0.00000 -1.31005 D32 -2.61581 0.00000 -0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 -0.00000 -0.00000 0.00000 0.00000 -2.99542 D34 0.80093 -0.00000 -0.00000 0.00000 0.00000 0.80094 D35 -0.50483 0.00000 -0.00000 0.00000 0.00000 -0.50482 D36 -0.89807 -0.00000 -0.00000 0.00000 0.00000 -0.89807 D37 2.89829 -0.00000 -0.00000 0.00000 0.00000 2.89829 D38 1.59253 -0.00000 -0.00000 0.00000 0.00000 1.59253 D39 -0.03306 -0.00000 -0.00000 -0.00000 -0.00000 -0.03307 D40 -2.58384 -0.00000 -0.00000 0.00000 -0.00000 -2.58384 D41 2.44363 -0.00000 -0.00000 -0.00000 -0.00001 2.44362 D42 -0.10715 -0.00000 -0.00000 -0.00000 -0.00000 -0.10716 D43 0.08074 0.00000 0.00000 -0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 -0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87881 0.00000 0.00001 0.00001 0.00001 -2.87879 D48 0.27919 0.00000 0.00000 0.00001 0.00001 0.27920 D49 -0.25761 0.00000 0.00001 0.00001 0.00001 -0.25760 D50 2.90039 0.00000 0.00000 0.00001 0.00001 2.90040 D51 2.30480 0.00000 0.00001 0.00001 0.00002 2.30481 D52 -0.82039 0.00000 0.00001 0.00001 0.00001 -0.82037 D53 0.02714 -0.00000 -0.00001 -0.00001 -0.00002 0.02712 D54 3.06912 0.00000 -0.00001 -0.00001 -0.00002 3.06911 D55 -2.54455 -0.00000 -0.00001 -0.00001 -0.00002 -2.54457 D56 0.49743 -0.00000 -0.00001 -0.00001 -0.00001 0.49742 D57 1.18262 -0.00000 -0.00001 -0.00001 -0.00003 1.18260 D58 -2.05858 -0.00000 -0.00001 -0.00001 -0.00002 -2.05860 D59 -0.23421 -0.00000 -0.00000 -0.00000 -0.00001 -0.23421 D60 -2.57214 -0.00000 -0.00000 -0.00000 -0.00001 -2.57215 D61 2.28111 0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 -0.00000 0.00000 0.00000 -0.05682 D63 3.12940 -0.00000 -0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 -0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 -0.00000 0.00000 -0.02878 D66 2.91833 0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 -0.00000 -0.00001 -2.84725 D68 0.46482 0.00000 -0.00000 -0.00000 -0.00001 0.46482 D69 0.48524 -0.00000 -0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 -0.00000 -0.00001 -2.48588 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00000 0.00001 2.70798 D73 2.79023 0.00000 0.00001 0.00001 0.00001 2.79025 D74 -0.24872 0.00000 0.00000 0.00000 0.00001 -0.24871 D75 -0.05478 -0.00000 -0.00001 0.00001 0.00000 -0.05478 D76 3.07015 -0.00000 -0.00001 0.00001 0.00000 3.07015 D77 1.28103 -0.00000 -0.00000 0.00001 0.00000 1.28103 D78 -1.87723 -0.00000 -0.00001 0.00001 0.00000 -1.87722 D79 -2.67222 -0.00000 -0.00000 0.00001 0.00000 -2.67221 D80 0.45271 -0.00000 -0.00001 0.00001 0.00000 0.45271 D81 0.00751 0.00000 0.00000 -0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 -0.00000 -0.00000 3.13898 D83 -3.12192 -0.00000 -0.00000 0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 -0.00000 0.00000 0.00956 D85 -2.95258 0.00000 0.00001 0.00000 0.00001 -2.95257 D86 0.18959 0.00000 0.00000 0.00000 0.00001 0.18959 D87 0.19956 0.00000 0.00000 0.00000 0.00001 0.19957 D88 -2.94146 -0.00000 0.00000 0.00000 0.00001 -2.94146 D89 -3.13207 -0.00000 -0.00000 0.00000 0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 0.00000 0.00000 0.02179 D91 0.00896 -0.00000 -0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13406 0.00000 0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 0.00000 0.00000 -0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 -0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14019 D99 3.12472 -0.00000 -0.00000 0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D104 -0.00437 0.00000 0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 -0.00000 0.00000 0.00000 0.00335 D106 -3.14002 0.00000 0.00000 -0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 0.00000 0.00000 -0.00167 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 0.00000 0.00149 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 0.000014 0.000004 NO Predicted change in Energy=-3.970405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721814 5.243761 7.310627 2 9 0 -1.084173 8.017430 3.886595 3 9 0 3.937979 9.708415 4.055869 4 8 0 3.114104 5.633790 4.849461 5 1 0 3.284143 5.418553 3.910718 6 7 0 5.213028 7.482211 0.928336 7 7 0 4.354760 6.046539 2.436330 8 7 0 4.959644 7.083871 3.063284 9 7 0 2.065435 7.505615 8.473208 10 7 0 -0.534373 9.408729 15.376998 11 6 0 4.530779 6.334521 1.159226 12 6 0 5.460295 7.926987 2.149616 13 6 0 4.959979 7.156850 4.514392 14 6 0 3.561068 6.918540 5.052950 15 6 0 2.448743 8.030805 4.953225 16 6 0 1.090569 7.559626 4.614014 17 6 0 0.150186 8.435686 4.211100 18 6 0 0.392183 9.854500 4.357288 19 6 0 1.681688 10.263478 4.334109 20 6 0 2.691152 9.395234 4.469484 21 6 0 3.116207 7.540175 6.305737 22 6 0 2.334989 6.873591 7.367699 23 6 0 1.062605 5.467376 8.877207 24 6 0 1.343723 6.721201 9.345029 25 6 0 0.941890 7.282063 10.649763 26 6 0 0.408167 6.470606 11.658883 27 6 0 0.024716 7.012443 12.875011 28 6 0 0.177390 8.385446 13.100763 29 6 0 0.716125 9.205948 12.103690 30 6 0 1.093974 8.652878 10.890255 31 6 0 -0.216171 8.951378 14.359642 32 1 0 4.154076 5.693292 0.375753 33 1 0 5.983923 8.833300 2.413902 34 1 0 0.855417 6.507560 4.707221 35 1 0 -0.445383 10.491020 4.637748 36 1 0 3.761036 8.313035 6.711185 37 1 0 0.503667 4.675706 9.354126 38 1 0 0.298299 5.402916 11.505205 39 1 0 -0.386245 6.376964 13.651010 40 1 0 0.835010 10.268812 12.280751 41 1 0 1.511567 9.282068 10.113530 42 1 0 5.357481 8.124360 4.806934 43 1 0 5.603533 6.368719 4.913127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224060 0.000000 3 F 5.952980 5.301896 0.000000 4 O 2.854458 4.922843 4.232154 0.000000 5 H 3.745771 5.083005 4.341830 0.977998 0.000000 6 N 7.611364 6.978001 4.045144 4.816364 4.107783 7 N 5.597823 5.964032 4.025661 2.744593 1.927280 8 N 5.648846 6.170665 2.986177 2.949438 2.509727 9 N 2.566253 5.587397 5.279359 4.211292 5.163080 10 N 9.354340 11.587378 12.176194 11.763952 12.727063 11 C 6.849801 6.465170 4.486102 4.014452 3.156550 12 C 6.914620 6.771658 3.020717 4.248827 3.758904 13 C 4.686636 6.137305 2.786613 2.416452 2.488881 14 C 3.359292 4.913879 2.986575 1.375416 1.905609 15 C 3.722013 3.690444 2.416081 2.489810 2.934038 16 C 3.610183 2.338424 3.610619 2.803386 3.144931 17 C 4.718630 1.343088 3.998914 4.128309 4.360621 18 C 5.634629 2.403332 3.561582 5.046333 5.314178 19 C 5.835994 3.590959 2.340163 4.873542 5.120589 20 C 5.123128 4.060934 1.350458 3.804173 4.059293 21 C 2.868389 4.870648 3.230864 2.398969 3.203998 22 C 1.742294 5.011698 4.644785 2.913014 3.868947 23 C 1.714274 6.001470 7.035588 4.523171 5.440922 24 C 2.542553 6.113050 6.605212 4.952458 5.915560 25 C 3.989084 7.098319 7.638271 6.409276 7.373843 26 C 4.705120 8.064007 8.986034 7.374997 8.331393 27 C 6.080358 9.112149 10.017942 8.709446 9.670724 28 C 6.766174 9.307409 9.884452 9.180407 10.144520 29 C 6.299508 8.495546 8.683332 8.434124 9.384235 30 C 4.982971 7.362022 7.477390 7.048901 7.998227 31 C 8.197001 10.550374 11.135430 10.608518 11.572081 32 H 7.362775 6.720631 5.450794 4.593381 3.650787 33 H 7.418104 7.265841 2.765459 4.940109 4.603234 34 H 3.020854 2.591360 4.491317 2.425979 2.778321 35 H 6.274931 2.662880 4.490537 6.025567 6.337813 36 H 3.733390 5.616204 3.004846 3.326092 4.055622 37 H 2.445906 6.601685 8.074292 5.293799 6.157399 38 H 4.432405 8.172522 9.342227 7.230559 8.160376 39 H 6.777058 9.925826 11.039213 9.501158 10.452922 40 H 7.123180 8.900215 8.808584 9.049959 9.979014 41 H 4.920203 6.863810 6.539458 6.602157 7.519552 42 H 5.271091 6.507946 2.255729 3.352236 3.524673 43 H 4.699072 6.964010 3.829168 2.596427 2.699483 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175144 6.619200 6.149926 0.000000 10 N 15.668692 14.236180 13.682717 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806645 15.402972 12 C 1.323061 2.200113 1.340256 7.189607 14.597782 13 C 3.609666 2.432576 1.452942 4.916528 12.379623 14 C 4.478743 2.870024 2.437647 3.778854 11.382427 15 C 4.913447 3.728937 3.282253 3.579529 10.929441 16 C 5.530360 4.205554 4.195336 3.980786 11.040898 17 C 6.108847 5.151337 5.125989 4.764323 11.229101 18 C 6.373854 5.821740 5.496593 5.025716 11.067575 19 C 5.639601 5.341297 4.740242 4.988507 11.295437 20 C 4.749657 4.256180 3.530702 4.471240 11.374448 21 C 5.772041 4.328658 3.757656 2.408992 9.955199 22 C 7.079472 5.392763 5.045892 1.301639 8.877445 23 C 9.190763 7.256626 7.183431 2.307229 7.767360 24 C 9.294696 7.566481 7.257185 1.377042 6.865472 25 C 10.620208 8.979682 8.586984 2.459618 5.389694 26 C 11.800621 10.040464 9.745581 3.737152 4.831700 27 C 13.033123 11.342324 10.983105 4.876846 3.509231 28 C 13.203842 11.689783 11.194419 5.074749 2.595180 29 C 12.168892 10.801823 10.209780 4.229914 3.509901 30 C 10.843288 9.428392 8.869423 2.846413 4.832565 31 C 14.561408 13.095681 12.565204 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556618 16.150027 33 H 2.150959 3.228113 2.128696 7.337062 14.521059 34 H 5.849674 4.197009 4.458625 4.079573 11.144166 35 H 7.404748 6.902248 6.580420 5.470613 10.794015 36 H 6.019957 4.874823 4.031710 2.575211 9.733827 37 H 10.052287 8.035297 8.076489 3.350152 7.730072 38 H 11.846863 9.955582 9.788757 4.091102 5.632997 39 H 13.944169 12.180121 11.881843 5.839026 3.491787 40 H 12.482368 11.275143 10.588586 4.862775 3.493093 41 H 10.065191 8.802943 8.150293 2.480567 5.648540 42 H 3.934049 3.307953 2.069108 4.966082 12.169215 43 H 4.155829 2.792447 2.085175 5.146343 12.506324 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054936 3.612946 1.517824 0.000000 15 C 4.648299 4.115878 2.694936 1.576180 0.000000 16 C 5.027076 5.030181 3.891592 2.589791 1.477062 17 C 5.737458 5.718894 4.986133 3.826820 2.449090 18 C 6.304430 5.854476 5.307237 4.375572 2.812551 19 C 5.799475 4.950664 4.520048 3.903512 2.440596 20 C 4.869292 3.899448 3.187469 2.689089 1.467800 21 C 5.471855 4.787246 2.599107 1.467586 1.586037 22 C 6.607362 6.172971 3.887438 2.619800 2.679882 23 C 8.505728 8.405347 6.089172 4.793030 4.887759 24 C 8.792850 8.376995 6.049971 4.835028 4.714241 25 C 10.190597 9.648027 7.335087 6.190037 5.939846 26 C 11.280835 10.866057 8.499040 7.333470 7.180809 27 C 12.570752 12.058856 9.709667 8.584826 8.346715 28 C 12.874726 12.167452 9.904967 8.852591 8.465647 29 C 11.940602 11.100743 8.933451 7.939702 7.450643 30 C 10.577303 9.797472 7.604981 6.570282 6.121331 31 C 14.269984 13.503939 11.266845 10.247657 9.819872 32 H 1.080236 3.137226 4.463162 4.871249 5.415291 33 H 3.151148 1.079554 2.875935 4.062155 4.426020 34 H 5.111408 5.455366 4.160071 2.758438 2.217991 35 H 7.357907 6.902326 6.352154 5.383926 3.811582 36 H 5.944011 4.883076 2.756833 2.175855 2.211829 37 H 9.280392 9.329735 7.031203 5.733944 5.865828 38 H 11.216998 10.979261 8.583648 7.387446 7.379610 39 H 13.424738 12.994871 10.614524 9.476350 9.296440 40 H 12.362268 11.380567 9.328237 8.420024 7.829779 41 H 9.898648 8.991809 6.910749 5.949469 5.391911 42 H 4.146412 2.666621 1.086123 2.177527 2.913916 43 H 3.904323 3.175800 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781831 2.387771 1.353006 0.000000 20 C 2.439716 2.728370 2.347077 1.338354 0.000000 21 C 2.639226 3.739883 4.070977 3.655344 2.644569 22 C 3.098710 4.144589 4.660781 4.595737 3.858133 23 C 4.749011 5.604992 6.334508 6.635179 6.124399 24 C 4.811397 5.542672 5.966619 6.145833 5.721622 25 C 6.043957 6.588932 6.820180 7.023078 6.761750 26 C 7.161132 7.706982 8.047626 8.346259 8.090299 27 C 8.347426 8.780930 8.986875 9.287722 9.134575 28 C 8.575592 8.889846 8.868630 9.090881 9.046416 29 C 7.677619 7.950256 7.780251 7.900447 7.887818 30 C 6.370747 6.749002 6.679526 6.776613 6.657956 31 C 9.930851 10.168238 10.061451 10.287603 10.318176 32 H 5.552579 6.185608 6.878961 6.532066 5.709917 33 H 5.514313 6.117229 6.007258 4.923599 3.922184 34 H 1.082048 2.112145 3.396917 3.863788 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478095 4.393598 4.389318 3.711928 2.709434 37 H 5.579436 6.380683 7.197271 7.603387 7.135739 38 H 7.264130 7.900860 8.421289 8.772880 8.435978 39 H 9.232928 9.676673 9.953515 10.304658 10.143015 40 H 8.135346 8.303530 7.946635 7.991621 8.076156 41 H 5.778297 6.116241 5.891945 5.864623 5.767104 42 H 4.308443 5.250510 5.277286 4.279117 2.972928 43 H 4.677026 5.874026 6.294267 5.557453 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539610 1.475930 0.000000 26 C 6.093736 4.721154 3.028610 2.508383 1.400587 27 C 7.279504 5.973870 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209334 4.270314 2.794514 29 C 6.492415 5.521795 4.950471 3.765377 2.422025 30 C 5.132771 4.136953 3.768391 2.486258 1.400036 31 C 8.829587 7.727411 6.620470 5.705550 4.229765 32 H 6.297052 7.320485 9.048920 9.455294 10.881067 33 H 5.004233 6.457189 8.793357 8.604239 9.780483 34 H 2.955118 3.066147 4.302755 4.668335 5.993425 35 H 4.916767 5.316850 6.744186 6.290543 6.954586 36 H 1.085129 2.129934 4.480062 3.913371 4.952059 37 H 4.931858 3.482862 1.080094 2.211295 2.943435 38 H 6.288318 4.840449 2.737643 2.738092 2.162679 39 H 8.220295 6.865256 5.071065 4.653253 3.404501 40 H 6.953424 6.157559 5.889796 4.632796 3.404734 41 H 4.484233 3.744112 4.035089 2.678957 2.147580 42 H 2.758803 4.154202 6.486343 6.218795 7.371944 43 H 3.081958 4.118641 6.094783 6.157271 7.448095 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914070 13.229634 13.601014 12.716240 11.343638 33 H 11.051744 12.176308 12.170677 11.035423 9.787375 34 H 6.966133 8.225435 8.627730 7.874545 6.548986 35 H 8.135639 8.953994 8.743221 7.664255 6.696435 36 H 6.254278 7.324232 7.326286 6.256827 4.969239 37 H 2.922788 4.252807 5.282605 5.303615 4.304190 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612770 9.734917 9.782080 8.715197 7.447390 43 H 8.515130 9.743161 10.027343 9.145536 7.828127 31 32 33 34 35 31 C 0.000000 32 H 15.008775 0.000000 33 H 13.459413 4.166778 0.000000 34 H 10.014479 5.505070 6.080292 0.000000 35 H 9.845723 7.895430 7.002107 4.191046 0.000000 36 H 8.644336 6.866966 4.866060 3.964623 5.170757 37 H 6.622290 9.745365 9.771668 5.007309 7.547370 38 H 4.583020 11.782021 11.258136 6.909646 8.579267 39 H 2.675574 14.046863 13.148582 9.030512 9.907969 40 H 2.676266 13.178792 11.221707 8.456110 7.752695 41 H 4.596075 10.709177 8.915583 6.112006 5.939311 42 H 11.090706 5.195540 2.573253 4.784617 6.269205 43 H 11.391915 4.810913 3.530578 4.754606 7.325203 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591052 2.279945 0.000000 39 H 8.313211 4.706318 2.453945 0.000000 40 H 6.588380 6.321214 4.956457 4.302970 0.000000 41 H 4.192265 4.776100 4.296114 4.955309 2.475528 42 H 2.492068 7.491974 8.824307 10.689315 8.994962 43 H 3.226170 6.971184 8.516676 10.593777 9.603719 41 42 43 41 H 0.000000 42 H 6.655171 0.000000 43 H 7.230213 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257181 0.0643489 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7255166913 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6913730228 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000008 0.000011 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3327 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2301. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 755 598. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001408 -0.000000279 -0.000000059 2 9 -0.000000202 -0.000001739 -0.000000014 3 9 -0.000001127 0.000001133 0.000000061 4 8 0.000001120 0.000000605 -0.000000042 5 1 0.000001268 0.000000775 -0.000000107 6 7 0.000000147 0.000002043 0.000000086 7 7 0.000000832 0.000001398 -0.000000072 8 7 0.000000372 0.000001799 -0.000000108 9 7 0.000000047 -0.000000128 -0.000000008 10 7 -0.000001119 -0.000001949 0.000000062 11 6 0.000000830 0.000001603 0.000000010 12 6 -0.000000123 0.000002189 0.000000015 13 6 0.000000187 0.000001689 0.000000125 14 6 0.000000480 0.000001056 0.000000009 15 6 -0.000000160 0.000000070 0.000000174 16 6 -0.000000052 -0.000000512 -0.000000079 17 6 -0.000000465 -0.000001017 -0.000000028 18 6 -0.000001100 -0.000000678 0.000000107 19 6 -0.000001714 -0.000000476 0.000000148 20 6 -0.000001090 0.000000669 0.000000044 21 6 0.000000037 0.000000563 -0.000000023 22 6 0.000000366 0.000000128 -0.000000123 23 6 0.000001097 -0.000000698 -0.000000108 24 6 0.000000509 -0.000000613 -0.000000044 25 6 0.000000134 -0.000000885 -0.000000025 26 6 0.000000564 -0.000001225 -0.000000059 27 6 0.000000265 -0.000001527 -0.000000051 28 6 -0.000000508 -0.000001443 0.000000011 29 6 -0.000000991 -0.000001041 0.000000053 30 6 -0.000000643 -0.000000786 0.000000034 31 6 -0.000000893 -0.000001678 0.000000024 32 1 0.000001165 0.000001435 -0.000000053 33 1 -0.000000646 0.000002361 0.000000095 34 1 0.000000649 -0.000000689 -0.000000085 35 1 -0.000001620 -0.000001431 0.000000132 36 1 -0.000000415 0.000000928 0.000000035 37 1 0.000001669 -0.000001076 -0.000000148 38 1 0.000001210 -0.000001276 -0.000000112 39 1 0.000000632 -0.000001772 -0.000000086 40 1 -0.000001588 -0.000001008 0.000000107 41 1 -0.000001006 -0.000000519 0.000000080 42 1 -0.000000257 0.000001927 0.000000055 43 1 0.000000733 0.000002074 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002361 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 0.000000252 RMS 0.000000039 Search for a local minimum. Step number 180 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= -3.32D-11 DEPred=-3.97D-11 R= 8.36D-01 Trust test= 8.36D-01 RLast= 9.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.09069235D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86007 0.13993 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 -0.00000 0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 -0.00000 0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 -0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 -0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 0.00000 -0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 0.00000 -0.00000 0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 -0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R20 2.06517 -0.00000 0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 0.00000 -0.00000 -0.00000 -0.00000 2.97854 R22 2.77333 -0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 -0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 -0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 -0.00000 0.00000 0.00000 2.71223 R45 2.61922 -0.00000 0.00000 -0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 -0.00000 0.00000 0.00000 1.86615 A3 1.79420 0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 -0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 -0.00000 0.00000 0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 -0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 -0.00000 0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 -0.00000 -0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 0.00000 -0.00000 0.00000 0.00000 2.07616 A30 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09335 A31 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09810 A32 2.08312 0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00000 2.11886 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 0.00000 0.00000 2.19298 A45 2.02696 0.00000 0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 -0.00000 0.00000 0.00000 2.19525 A51 2.09550 0.00000 0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 0.00000 0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 0.00000 0.00000 2.11825 A59 2.08788 0.00000 0.00000 -0.00000 0.00000 2.08788 A60 2.07705 0.00000 -0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 -0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 -0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 -0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 -0.00000 0.00000 0.00000 2.09532 A72 2.09940 0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 -0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 0.00000 -0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 -0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84933 -0.00000 -0.00000 0.00000 -0.00000 -0.84934 D6 1.68032 0.00000 -0.00000 0.00000 0.00000 1.68033 D7 2.90251 0.00000 -0.00000 0.00000 0.00000 2.90251 D8 -0.00796 0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 0.00000 -0.00000 0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 -0.00000 0.00000 0.00000 -0.00074 D13 3.11801 0.00000 0.00000 0.00000 0.00000 3.11802 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 -0.00000 0.00000 -0.00000 -3.11981 D19 0.01966 -0.00000 -0.00000 0.00000 0.00000 0.01967 D20 -0.84167 0.00000 0.00000 -0.00000 0.00000 -0.84167 D21 -2.99532 -0.00000 0.00000 -0.00000 0.00000 -2.99532 D22 1.21492 0.00000 0.00000 -0.00000 0.00000 1.21492 D23 2.27161 0.00000 0.00000 -0.00000 0.00000 2.27161 D24 0.11795 -0.00000 0.00000 -0.00000 0.00000 0.11795 D25 -1.95499 0.00000 0.00000 -0.00000 0.00000 -1.95499 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13043 0.00000 -0.00000 0.00000 0.00000 -3.13043 D28 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13483 D30 1.17678 -0.00000 0.00000 -0.00000 -0.00000 1.17678 D31 -1.31005 -0.00000 -0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61581 -0.00000 -0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 0.00000 -0.00000 -0.00000 -0.00000 -2.99542 D34 0.80094 0.00000 -0.00000 -0.00000 -0.00000 0.80093 D35 -0.50482 -0.00000 -0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89807 0.00000 -0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 -0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 -0.00000 -0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 -0.00000 0.00000 -0.00000 -0.00000 -0.03307 D40 -2.58384 -0.00000 0.00000 -0.00000 -0.00000 -2.58384 D41 2.44362 0.00000 0.00000 0.00000 0.00000 2.44362 D42 -0.10716 0.00000 0.00000 -0.00000 -0.00000 -0.10716 D43 0.08074 0.00000 -0.00000 0.00000 0.00000 0.08074 D44 2.67714 0.00000 -0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 0.00000 0.00000 0.00000 0.00000 0.19780 D47 -2.87879 -0.00000 -0.00000 -0.00001 -0.00001 -2.87880 D48 0.27920 -0.00000 -0.00000 -0.00001 -0.00001 0.27919 D49 -0.25760 -0.00000 -0.00000 -0.00001 -0.00001 -0.25761 D50 2.90040 -0.00000 -0.00000 -0.00001 -0.00001 2.90039 D51 2.30481 -0.00000 -0.00000 -0.00001 -0.00001 2.30480 D52 -0.82037 -0.00000 -0.00000 -0.00001 -0.00001 -0.82039 D53 0.02712 0.00000 0.00000 0.00001 0.00002 0.02713 D54 3.06911 0.00000 0.00000 0.00001 0.00001 3.06912 D55 -2.54457 0.00000 0.00000 0.00001 0.00001 -2.54456 D56 0.49742 0.00000 0.00000 0.00001 0.00001 0.49743 D57 1.18260 0.00000 0.00000 0.00001 0.00002 1.18261 D58 -2.05860 0.00000 0.00000 0.00001 0.00001 -2.05859 D59 -0.23421 -0.00000 0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 -0.00000 0.00000 0.00000 0.00000 -2.57215 D61 2.28111 -0.00000 0.00000 -0.00000 -0.00000 2.28111 D62 -0.05682 -0.00000 -0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D64 -0.20668 -0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 -0.00000 0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84725 0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46482 0.00000 0.00000 0.00001 0.00001 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 0.00001 0.00001 -2.48588 D71 -0.25182 -0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 -0.00000 -0.00000 2.70798 D73 2.79025 -0.00000 -0.00000 -0.00001 -0.00001 2.79024 D74 -0.24871 -0.00000 -0.00000 -0.00000 -0.00000 -0.24872 D75 -0.05478 0.00000 -0.00000 -0.00002 -0.00002 -0.05479 D76 3.07015 -0.00000 -0.00000 -0.00002 -0.00002 3.07013 D77 1.28103 0.00000 -0.00000 -0.00002 -0.00002 1.28102 D78 -1.87722 -0.00000 -0.00000 -0.00002 -0.00002 -1.87724 D79 -2.67221 0.00000 -0.00000 -0.00001 -0.00001 -2.67223 D80 0.45271 -0.00000 -0.00000 -0.00002 -0.00002 0.45270 D81 0.00751 0.00000 -0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13899 D83 -3.12191 -0.00000 -0.00000 -0.00000 -0.00000 -3.12192 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95257 0.00000 -0.00000 -0.00001 -0.00001 -2.95258 D86 0.18959 -0.00000 -0.00000 -0.00001 -0.00001 0.18958 D87 0.19957 -0.00000 -0.00000 -0.00001 -0.00001 0.19955 D88 -2.94146 -0.00000 -0.00000 -0.00001 -0.00001 -2.94147 D89 -3.13207 -0.00000 -0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 -0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 -0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 -0.00000 0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 0.00000 0.00000 3.12472 D100 -0.01066 -0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 -0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 0.00000 -0.00000 0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.386447D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721787 5.243774 7.310616 2 9 0 -1.084183 8.017415 3.886570 3 9 0 3.937959 9.708418 4.055844 4 8 0 3.114105 5.633794 4.849465 5 1 0 3.284152 5.418552 3.910724 6 7 0 5.213057 7.482201 0.928347 7 7 0 4.354781 6.046534 2.436341 8 7 0 4.959654 7.083874 3.063294 9 7 0 2.065422 7.505622 8.473205 10 7 0 -0.534327 9.408715 15.377022 11 6 0 4.530813 6.334509 1.159237 12 6 0 5.460310 7.926987 2.149626 13 6 0 4.959976 7.156862 4.514402 14 6 0 3.561060 6.918548 5.052949 15 6 0 2.448732 8.030804 4.953212 16 6 0 1.090560 7.559619 4.613993 17 6 0 0.150174 8.435676 4.211080 18 6 0 0.392163 9.854490 4.357276 19 6 0 1.681666 10.263472 4.334097 20 6 0 2.691135 9.395234 4.469467 21 6 0 3.116187 7.540186 6.305731 22 6 0 2.334969 6.873602 7.367692 23 6 0 1.062582 5.467386 8.877199 24 6 0 1.343709 6.721208 9.345025 25 6 0 0.941887 7.282066 10.649765 26 6 0 0.408150 6.470610 11.658878 27 6 0 0.024711 7.012443 12.875011 28 6 0 0.177411 8.385441 13.100775 29 6 0 0.716159 9.205942 12.103709 30 6 0 1.093996 8.652876 10.890269 31 6 0 -0.216137 8.951368 14.359660 32 1 0 4.154121 5.693273 0.375765 33 1 0 5.983931 8.833304 2.413911 34 1 0 0.855414 6.507551 4.707193 35 1 0 -0.445405 10.491006 4.637741 36 1 0 3.761009 8.313051 6.711180 37 1 0 0.503643 4.675717 9.354116 38 1 0 0.298261 5.402923 11.505190 39 1 0 -0.386260 6.376963 13.651005 40 1 0 0.835064 10.268802 12.280779 41 1 0 1.511600 9.282066 10.113548 42 1 0 5.357469 8.124376 4.806941 43 1 0 5.603530 6.368738 4.913148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224044 0.000000 3 F 5.952983 5.301891 0.000000 4 O 2.854458 4.922848 4.232155 0.000000 5 H 3.745771 5.083013 4.341828 0.977998 0.000000 6 N 7.611366 6.978021 4.045140 4.816366 4.107785 7 N 5.597825 5.964048 4.025658 2.744594 1.927281 8 N 5.648849 6.170676 2.986176 2.949439 2.509729 9 N 2.566253 5.587411 5.279373 4.211291 5.163080 10 N 9.354341 11.587430 12.176216 11.763951 12.727065 11 C 6.849802 6.465191 4.486097 4.014454 3.156551 12 C 6.914622 6.771672 3.020715 4.248828 3.758906 13 C 4.686639 6.137310 2.786616 2.416453 2.488882 14 C 3.359294 4.913881 2.986577 1.375416 1.905609 15 C 3.722008 3.690445 2.416083 2.489808 2.934037 16 C 3.610175 2.338424 3.610616 2.803388 3.144933 17 C 4.718615 1.343088 3.998910 4.128312 4.360627 18 C 5.634610 2.403332 3.561582 5.046335 5.314185 19 C 5.835978 3.590957 2.340164 4.873541 5.120591 20 C 5.123123 4.060934 1.350458 3.804174 4.059294 21 C 2.868389 4.870646 3.230872 2.398968 3.203998 22 C 1.742294 5.011698 4.644793 2.913013 3.868947 23 C 1.714274 6.001468 7.035596 4.523172 5.440922 24 C 2.542552 6.113063 6.605225 4.952457 5.915561 25 C 3.989084 7.098344 7.638287 6.409275 7.373843 26 C 4.705119 8.064020 8.986049 7.374995 8.331393 27 C 6.080358 9.112172 10.017959 8.709445 9.670724 28 C 6.766174 9.307450 9.884471 9.180406 10.144521 29 C 6.299508 8.495599 8.683353 8.434124 9.384238 30 C 4.982972 7.362069 7.477410 7.048901 7.998230 31 C 8.197001 10.550421 11.135451 10.608517 11.572082 32 H 7.362775 6.720656 5.450788 4.593382 3.650788 33 H 7.418107 7.265854 2.765460 4.940110 4.603236 34 H 3.020852 2.591360 4.491312 2.425979 2.778318 35 H 6.274905 2.662883 4.490537 6.025566 6.337818 36 H 3.733392 5.616200 3.004858 3.326092 4.055622 37 H 2.445906 6.601681 8.074298 5.293799 6.157398 38 H 4.432404 8.172520 9.342240 7.230557 8.160374 39 H 6.777058 9.925843 11.039229 9.501156 10.452921 40 H 7.123181 8.900281 8.808606 9.049959 9.979017 41 H 4.920204 6.863868 6.539479 6.602158 7.519555 42 H 5.271094 6.507949 2.255736 3.352237 3.524675 43 H 4.699077 6.964015 3.829173 2.596428 2.699485 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175148 6.619201 6.149925 0.000000 10 N 15.668698 14.236181 13.682712 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806649 15.402979 12 C 1.323061 2.200114 1.340256 7.189608 14.597780 13 C 3.609666 2.432576 1.452942 4.916522 12.379609 14 C 4.478744 2.870024 2.437647 3.778854 11.382425 15 C 4.913451 3.728940 3.282255 3.579538 10.929460 16 C 5.530368 4.205560 4.195341 3.980802 11.040933 17 C 6.108866 5.151351 5.126000 4.764334 11.229140 18 C 6.373879 5.821758 5.496606 5.025719 11.067606 19 C 5.639621 5.341309 4.740252 4.988509 11.295460 20 C 4.749665 4.256185 3.530706 4.471249 11.374468 21 C 5.772044 4.328660 3.757657 2.408992 9.955198 22 C 7.079474 5.392764 5.045892 1.301639 8.877445 23 C 9.190766 7.256627 7.183432 2.307229 7.767360 24 C 9.294699 7.566482 7.257184 1.377042 6.865472 25 C 10.620213 8.979683 8.586982 2.459618 5.389694 26 C 11.800625 10.040464 9.745580 3.737153 4.831700 27 C 13.033127 11.342325 10.983103 4.876846 3.509231 28 C 13.203847 11.689784 11.194416 5.074749 2.595180 29 C 12.168899 10.801826 10.209776 4.229913 3.509902 30 C 10.843294 9.428395 8.869420 2.846411 4.832565 31 C 14.561414 13.095682 12.565199 6.476577 1.159929 32 H 2.151036 2.100246 3.131368 8.556623 16.150039 33 H 2.150959 3.228113 2.128696 7.337063 14.521054 34 H 5.849673 4.197008 4.458625 4.079597 11.144208 35 H 7.404776 6.902266 6.580433 5.470608 10.794045 36 H 6.019959 4.874824 4.031711 2.575207 9.733818 37 H 10.052290 8.035298 8.076490 3.350153 7.730074 38 H 11.846866 9.955582 9.788758 4.091104 5.632997 39 H 13.944172 12.180121 11.881841 5.839026 3.491787 40 H 12.482375 11.275146 10.588580 4.862773 3.493093 41 H 10.065199 8.802946 8.150289 2.480564 5.648540 42 H 3.934049 3.307953 2.069108 4.966076 12.169198 43 H 4.155828 2.792447 2.085175 5.146331 12.506295 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612947 1.517824 0.000000 15 C 4.648303 4.115881 2.694935 1.576178 0.000000 16 C 5.027084 5.030187 3.891594 2.589793 1.477063 17 C 5.737477 5.718908 4.986137 3.826822 2.449091 18 C 6.304454 5.854494 5.307240 4.375572 2.812552 19 C 5.799493 4.950679 4.520049 3.903509 2.440594 20 C 4.869299 3.899454 3.187470 2.689088 1.467800 21 C 5.471857 4.787247 2.599106 1.467586 1.586037 22 C 6.607364 6.172973 3.887436 2.619801 2.679883 23 C 8.505731 8.405348 6.089171 4.793032 4.887760 24 C 8.792854 8.376996 6.049967 4.835029 4.714248 25 C 10.190601 9.648027 7.335079 6.190037 5.939857 26 C 11.280838 10.866058 8.499035 7.333470 7.180817 27 C 12.570756 12.058856 9.709659 8.584826 8.346726 28 C 12.874733 12.167451 9.904955 8.852590 8.465663 29 C 11.940610 11.100742 8.933436 7.939701 7.450662 30 C 10.577311 9.797471 7.604967 6.570281 6.121350 31 C 14.269991 13.503938 11.266832 10.247655 9.819889 32 H 1.080236 3.137226 4.463162 4.871250 5.415296 33 H 3.151148 1.079554 2.875935 4.062156 4.426024 34 H 5.111407 5.455365 4.160072 2.758439 2.217991 35 H 7.357934 6.902346 6.352154 5.383922 3.811580 36 H 5.944013 4.883077 2.756832 2.175855 2.211829 37 H 9.280395 9.329736 7.031203 5.733946 5.865828 38 H 11.216999 10.979263 8.583647 7.387448 7.379614 39 H 13.424740 12.994871 10.614518 9.476350 9.296449 40 H 12.362278 11.380565 9.328219 8.420022 7.829802 41 H 9.898658 8.991808 6.910733 5.949468 5.391933 42 H 4.146412 2.666620 1.086123 2.177527 2.913915 43 H 3.904323 3.175800 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781828 2.387768 1.353005 0.000000 20 C 2.439716 2.728370 2.347079 1.338353 0.000000 21 C 2.639227 3.739880 4.070970 3.655336 2.644568 22 C 3.098714 4.144587 4.660773 4.595729 3.858133 23 C 4.749015 5.604988 6.334497 6.635170 6.124400 24 C 4.811411 5.542681 5.966619 6.145832 5.721629 25 C 6.043978 6.588951 6.820189 7.023084 6.761762 26 C 7.161147 7.706992 8.047627 8.346260 8.090307 27 C 8.347446 8.780947 8.986884 9.287729 9.134587 28 C 8.575622 8.889878 8.868653 9.090898 9.046434 29 C 7.677656 7.950298 7.780284 7.900472 7.887839 30 C 6.370781 6.749039 6.679554 6.776634 6.657975 31 C 9.930883 10.168274 10.061479 10.287623 10.318196 32 H 5.552588 6.185629 6.878989 6.532085 5.709925 33 H 5.514319 6.117242 6.007276 4.923614 3.922191 34 H 1.082048 2.112145 3.396918 3.863785 3.430029 35 H 3.309499 2.182003 1.088730 2.160649 3.326698 36 H 3.478096 4.393594 4.389308 3.711918 2.709433 37 H 5.579438 6.380678 7.197259 7.603377 7.135738 38 H 7.264135 7.900858 8.421279 8.772874 8.435982 39 H 9.232944 9.676685 9.953519 10.304661 10.143025 40 H 8.135389 8.303581 7.946680 7.991654 8.076182 41 H 5.778339 6.116289 5.891985 5.864652 5.767128 42 H 4.308444 5.250512 5.277287 4.279116 2.972928 43 H 4.677028 5.874030 6.294269 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889247 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093737 4.721155 3.028610 2.508383 1.400587 27 C 7.279504 5.973871 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794514 29 C 6.492413 5.521794 4.950472 3.765377 2.422025 30 C 5.132769 4.136952 3.768392 2.486258 1.400036 31 C 8.829586 7.727410 6.620471 5.705550 4.229765 32 H 6.297055 7.320487 9.048924 9.455300 10.881075 33 H 5.004235 6.457190 8.793359 8.604240 9.780482 34 H 2.955123 3.066159 4.302767 4.668358 5.993455 35 H 4.916754 5.316834 6.744166 6.290534 6.954588 36 H 1.085129 2.129933 4.480062 3.913368 4.952053 37 H 4.931858 3.482863 1.080094 2.211295 2.943436 38 H 6.288320 4.840451 2.737641 2.738092 2.162679 39 H 8.220296 6.865257 5.071065 4.653253 3.404501 40 H 6.953421 6.157558 5.889797 4.632796 3.404734 41 H 4.484230 3.744111 4.035091 2.678957 2.147580 42 H 2.758803 4.154201 6.486343 6.218790 7.371935 43 H 3.081957 4.118637 6.094780 6.157260 7.448078 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914075 13.229641 13.601025 12.716253 11.343650 33 H 11.051745 12.176307 12.170674 11.035419 9.787372 34 H 6.966156 8.225463 8.627768 7.874589 6.549028 35 H 8.135631 8.953995 8.743240 7.664287 6.696460 36 H 6.254276 7.324229 7.326278 6.256815 4.969228 37 H 2.922787 4.252807 5.282606 5.303618 4.304193 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392273 2.144589 1.083313 42 H 8.612765 9.734909 9.782067 8.715180 7.447374 43 H 8.515118 9.743144 10.027318 9.145507 7.828101 31 32 33 34 35 31 C 0.000000 32 H 15.008786 0.000000 33 H 13.459409 4.166778 0.000000 34 H 10.014519 5.505069 6.080292 0.000000 35 H 9.845748 7.895462 7.002125 4.191046 0.000000 36 H 8.644327 6.866969 4.866062 3.964628 5.170741 37 H 6.622292 9.745368 9.771670 5.007320 7.547349 38 H 4.583019 11.782023 11.258139 6.909659 8.579247 39 H 2.675574 14.046868 13.148582 9.030536 9.907964 40 H 2.676266 13.178807 11.221701 8.456159 7.752742 41 H 4.596074 10.709191 8.915579 6.112053 5.939349 42 H 11.090691 5.195540 2.573252 4.784618 6.269203 43 H 11.391888 4.810913 3.530577 4.754607 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591055 2.279941 0.000000 39 H 8.313209 4.706317 2.453945 0.000000 40 H 6.588365 6.321218 4.956457 4.302971 0.000000 41 H 4.192248 4.776103 4.296115 4.955309 2.475528 42 H 2.492068 7.491974 8.824308 10.689309 8.994940 43 H 3.226168 6.971181 8.516672 10.593763 9.603685 41 42 43 41 H 0.000000 42 H 6.655151 0.000000 43 H 7.230183 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257171 0.0643487 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7246750817 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6905314332 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000010 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1217 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2101. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1797 1306. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001300 -0.000000286 -0.000000176 2 9 -0.000000166 -0.000001701 0.000000008 3 9 -0.000001290 0.000001135 0.000000197 4 8 0.000001200 0.000000634 -0.000000118 5 1 0.000001275 0.000000826 -0.000000044 6 7 0.000000074 0.000002075 -0.000000039 7 7 0.000001093 0.000001630 0.000000002 8 7 0.000000291 0.000001733 0.000000109 9 7 -0.000000061 -0.000000111 -0.000000026 10 7 -0.000001231 -0.000001868 0.000000085 11 6 0.000000665 0.000001579 -0.000000053 12 6 -0.000000123 0.000001942 0.000000164 13 6 0.000000383 0.000001757 -0.000000190 14 6 0.000000283 0.000000697 -0.000000050 15 6 -0.000000243 0.000000561 -0.000000240 16 6 0.000000110 -0.000000523 0.000000076 17 6 -0.000000567 -0.000001100 0.000000074 18 6 -0.000001351 -0.000001166 0.000000068 19 6 -0.000001211 0.000000141 0.000000073 20 6 -0.000001023 0.000000170 0.000000119 21 6 0.000000068 0.000000565 0.000000074 22 6 0.000000464 -0.000000000 0.000000112 23 6 0.000001370 -0.000000746 -0.000000102 24 6 0.000000423 -0.000000536 -0.000000087 25 6 0.000000153 -0.000000854 -0.000000036 26 6 0.000000663 -0.000001220 -0.000000040 27 6 0.000000310 -0.000001319 0.000000006 28 6 -0.000000599 -0.000001369 0.000000112 29 6 -0.000001100 -0.000001168 0.000000136 30 6 -0.000000701 -0.000000778 0.000000044 31 6 -0.000000711 -0.000001879 -0.000000197 32 1 0.000001125 0.000001453 -0.000000107 33 1 -0.000000660 0.000002441 0.000000091 34 1 0.000000638 -0.000000633 -0.000000022 35 1 -0.000001710 -0.000001344 0.000000055 36 1 -0.000000409 0.000000928 0.000000067 37 1 0.000001637 -0.000001058 -0.000000143 38 1 0.000001267 -0.000001317 -0.000000115 39 1 0.000000665 -0.000001771 -0.000000082 40 1 -0.000001667 -0.000001008 0.000000075 41 1 -0.000001040 -0.000000518 0.000000030 42 1 -0.000000318 0.000001950 0.000000076 43 1 0.000000722 0.000002054 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002441 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 0.000000430 RMS 0.000000104 Search for a local minimum. Step number 181 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -1.23D-11 DEPred=-6.39D-12 R= 1.92D+00 Trust test= 1.92D+00 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-2.58095280D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07718 0.92282 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 0.00000 0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 0.00000 -0.00000 2.59916 R7 2.56054 0.00000 -0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 0.00000 -0.00000 2.45974 R14 2.60223 0.00000 -0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 -0.00000 0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 -0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 0.00000 -0.00000 0.00000 2.86827 R19 2.05247 0.00000 -0.00000 0.00000 0.00000 2.05248 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97854 0.00000 0.00000 -0.00000 -0.00000 2.97854 R22 2.77334 0.00000 -0.00000 0.00000 0.00000 2.77334 R23 2.79124 -0.00000 -0.00000 0.00000 0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 0.00000 0.00000 2.77374 R25 2.99717 -0.00000 0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 -0.00000 0.00000 0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 0.00000 0.00000 -0.00000 0.00000 2.05060 R34 2.58413 -0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 0.00000 0.00000 -0.00000 0.00000 2.04108 R36 2.78910 0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 0.00000 -0.00000 2.71223 R45 2.61922 0.00000 -0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 0.00000 -0.00000 0.00000 1.79420 A4 1.79365 0.00000 0.00000 -0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 0.00000 0.00000 2.09533 A7 2.27729 0.00000 0.00000 -0.00000 -0.00000 2.27728 A8 1.94944 -0.00000 -0.00000 0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 0.00000 -0.00000 2.00039 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 0.00000 0.00000 -0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 -0.00000 0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 0.00000 -0.00000 2.14411 A15 1.92439 -0.00000 -0.00000 0.00000 0.00000 1.92440 A16 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 -0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 0.00000 -0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 0.00000 1.90564 A21 1.97542 -0.00000 -0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 -0.00000 0.00000 -0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 0.00000 -0.00000 2.11435 A25 2.11269 0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 -0.00000 0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 0.00000 0.00000 2.16552 A28 1.95272 0.00000 0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09810 -0.00000 -0.00000 0.00000 0.00000 2.09810 A32 2.08312 0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 -0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 0.00000 0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 0.00000 0.00000 2.16626 A40 2.11886 -0.00000 -0.00000 0.00001 0.00000 2.11886 A41 2.05895 -0.00000 -0.00000 0.00000 0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 0.00000 0.00000 2.11175 A43 2.10810 0.00000 0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 0.00000 -0.00000 0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 -0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 -0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 -0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 -0.00000 0.00000 0.00000 2.08788 A60 2.07705 -0.00000 0.00000 0.00000 0.00000 2.07705 A61 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 0.00000 -0.00000 0.00000 2.08860 A65 2.09908 -0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 -0.00000 0.00000 2.09371 A70 2.08846 0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 0.00000 -0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 -0.00000 0.00000 -0.00000 3.12291 D5 -0.84934 0.00000 0.00000 -0.00000 -0.00000 -0.84934 D6 1.68033 -0.00000 -0.00000 -0.00000 -0.00000 1.68032 D7 2.90251 -0.00000 -0.00000 -0.00000 -0.00000 2.90251 D8 -0.00796 -0.00000 -0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 -0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 -0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11802 -0.00000 -0.00000 0.00000 0.00000 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 0.00000 0.00000 3.13527 D18 -3.11981 0.00000 0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 -0.00000 -0.00000 -0.00000 0.01966 D20 -0.84167 0.00000 -0.00000 0.00001 0.00001 -0.84166 D21 -2.99532 0.00000 -0.00000 0.00001 0.00001 -2.99531 D22 1.21492 0.00000 -0.00000 0.00001 0.00001 1.21493 D23 2.27161 0.00000 -0.00000 0.00001 0.00001 2.27162 D24 0.11795 0.00000 -0.00000 0.00001 0.00001 0.11797 D25 -1.95499 -0.00000 -0.00000 0.00001 0.00001 -1.95498 D26 -0.00365 0.00000 0.00000 -0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 -0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 -0.00000 0.00000 -3.13482 D30 1.17678 0.00000 0.00000 -0.00000 -0.00000 1.17677 D31 -1.31006 0.00000 0.00000 -0.00001 -0.00000 -1.31006 D32 -2.61582 0.00000 0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 -0.00000 0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 -0.00001 -0.00000 0.80093 D35 -0.50483 0.00000 0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89807 0.00000 0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 0.00000 0.00000 -0.00001 -0.00000 2.89828 D38 1.59253 0.00000 0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 -0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 -0.00000 -0.00000 0.00001 0.00000 2.44362 D42 -0.10716 -0.00000 0.00000 0.00000 0.00001 -0.10715 D43 0.08074 0.00000 -0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 0.00000 -0.00000 -2.39860 D46 0.19780 0.00000 -0.00000 0.00000 -0.00000 0.19780 D47 -2.87880 0.00000 0.00001 -0.00001 -0.00000 -2.87880 D48 0.27919 0.00000 0.00001 -0.00001 -0.00000 0.27919 D49 -0.25761 0.00000 0.00001 -0.00001 -0.00000 -0.25761 D50 2.90039 0.00000 0.00001 -0.00001 -0.00000 2.90039 D51 2.30480 0.00000 0.00001 -0.00001 -0.00000 2.30480 D52 -0.82039 0.00000 0.00001 -0.00001 0.00000 -0.82039 D53 0.02713 -0.00000 -0.00001 0.00002 0.00000 0.02714 D54 3.06912 -0.00000 -0.00001 0.00001 0.00000 3.06912 D55 -2.54456 -0.00000 -0.00001 0.00002 0.00000 -2.54456 D56 0.49743 -0.00000 -0.00001 0.00001 0.00000 0.49743 D57 1.18261 0.00000 -0.00002 0.00002 0.00000 1.18262 D58 -2.05859 0.00000 -0.00001 0.00001 0.00000 -2.05858 D59 -0.23421 0.00000 -0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 0.00000 -0.00000 0.00000 0.00000 -2.57214 D61 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 0.00000 0.00000 -0.00000 0.00000 -0.05683 D63 3.12939 -0.00000 -0.00000 0.00000 0.00000 3.12940 D64 -0.20668 0.00000 -0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 0.00000 -0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 0.00000 0.00000 -2.84724 D68 0.46482 -0.00000 -0.00001 0.00001 0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 0.00000 0.00000 0.48524 D70 -2.48588 -0.00000 -0.00001 0.00001 0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 0.00000 0.00000 -0.00001 -0.00000 2.70798 D73 2.79024 0.00000 0.00001 -0.00001 -0.00000 2.79024 D74 -0.24872 0.00000 0.00000 -0.00000 -0.00000 -0.24872 D75 -0.05479 0.00000 0.00002 0.00000 0.00002 -0.05478 D76 3.07013 0.00000 0.00002 0.00000 0.00002 3.07015 D77 1.28102 0.00000 0.00002 0.00000 0.00002 1.28103 D78 -1.87724 0.00000 0.00002 -0.00000 0.00002 -1.87723 D79 -2.67223 0.00000 0.00001 0.00000 0.00002 -2.67221 D80 0.45270 0.00000 0.00002 0.00000 0.00002 0.45271 D81 0.00751 -0.00000 -0.00000 0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 -0.00000 0.00000 -0.00000 3.13898 D83 -3.12192 0.00000 0.00000 -0.00000 0.00000 -3.12192 D84 0.00956 -0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95258 0.00000 0.00001 0.00000 0.00002 -2.95257 D86 0.18958 0.00000 0.00001 0.00000 0.00002 0.18960 D87 0.19955 0.00000 0.00001 0.00000 0.00002 0.19957 D88 -2.94147 0.00000 0.00001 0.00000 0.00002 -2.94145 D89 -3.13207 0.00000 0.00000 -0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 -0.00000 0.00000 0.00000 -3.14019 D99 3.12472 0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 0.00000 -0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 -0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D108 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.423896D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721813 5.243762 7.310624 2 9 0 -1.084183 8.017437 3.886611 3 9 0 3.937968 9.708412 4.055839 4 8 0 3.114101 5.633791 4.849459 5 1 0 3.284140 5.418554 3.910715 6 7 0 5.213051 7.482199 0.928337 7 7 0 4.354760 6.046539 2.436329 8 7 0 4.959648 7.083869 3.063284 9 7 0 2.065431 7.505618 8.473204 10 7 0 -0.534369 9.408726 15.376999 11 6 0 4.530791 6.334515 1.159226 12 6 0 5.460314 7.926977 2.149617 13 6 0 4.959977 7.156853 4.514392 14 6 0 3.561064 6.918542 5.052946 15 6 0 2.448741 8.030805 4.953221 16 6 0 1.090564 7.559628 4.614013 17 6 0 0.150178 8.435691 4.211111 18 6 0 0.392176 9.854504 4.357308 19 6 0 1.681681 10.263477 4.334118 20 6 0 2.691148 9.395235 4.469477 21 6 0 3.116202 7.540178 6.305734 22 6 0 2.334984 6.873594 7.367695 23 6 0 1.062603 5.467377 8.877205 24 6 0 1.343720 6.721202 9.345026 25 6 0 0.941888 7.282064 10.649761 26 6 0 0.408172 6.470606 11.658883 27 6 0 0.024722 7.012442 12.875012 28 6 0 0.177391 8.385445 13.100762 29 6 0 0.716121 9.205949 12.103687 30 6 0 1.093968 8.652880 10.890252 31 6 0 -0.216168 8.951376 14.359642 32 1 0 4.154088 5.693287 0.375753 33 1 0 5.983948 8.833286 2.413903 34 1 0 0.855413 6.507561 4.707212 35 1 0 -0.445385 10.491023 4.637784 36 1 0 3.761032 8.313037 6.711182 37 1 0 0.503667 4.675707 9.354124 38 1 0 0.298307 5.402915 11.505205 39 1 0 -0.386234 6.376961 13.651012 40 1 0 0.835002 10.268813 12.280747 41 1 0 1.511557 9.282071 10.113525 42 1 0 5.357475 8.124364 4.806932 43 1 0 5.603531 6.368724 4.913132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224055 0.000000 3 F 5.952988 5.301890 0.000000 4 O 2.854457 4.922849 4.232153 0.000000 5 H 3.745771 5.083013 4.341823 0.977998 0.000000 6 N 7.611369 6.978039 4.045136 4.816368 4.107786 7 N 5.597822 5.964048 4.025647 2.744593 1.927280 8 N 5.648847 6.170682 2.986171 2.949439 2.509729 9 N 2.566253 5.587384 5.279376 4.211292 5.163080 10 N 9.354340 11.587363 12.176217 11.763952 12.727063 11 C 6.849803 6.465199 4.486088 4.014454 3.156551 12 C 6.914624 6.771689 3.020716 4.248831 3.758908 13 C 4.686634 6.137311 2.786616 2.416453 2.488883 14 C 3.359292 4.913881 2.986578 1.375416 1.905608 15 C 3.722013 3.690446 2.416083 2.489809 2.934036 16 C 3.610183 2.338424 3.610615 2.803389 3.144933 17 C 4.718625 1.343088 3.998910 4.128313 4.360627 18 C 5.634620 2.403333 3.561582 5.046336 5.314184 19 C 5.835987 3.590956 2.340164 4.873541 5.120588 20 C 5.123129 4.060934 1.350458 3.804174 4.059291 21 C 2.868389 4.870644 3.230876 2.398969 3.203998 22 C 1.742294 5.011690 4.644797 2.913014 3.868947 23 C 1.714274 6.001461 7.035600 4.523171 5.440922 24 C 2.542552 6.113038 6.605228 4.952458 5.915560 25 C 3.989084 7.098305 7.638289 6.409276 7.373842 26 C 4.705120 8.063995 8.986052 7.374996 8.331393 27 C 6.080358 9.112136 10.017961 8.709446 9.670724 28 C 6.766173 9.307393 9.884473 9.180407 10.144520 29 C 6.299508 8.495528 8.683354 8.434125 9.384236 30 C 4.982971 7.362005 7.477411 7.048902 7.998228 31 C 8.197001 10.550358 11.135452 10.608518 11.572081 32 H 7.362777 6.720662 5.450777 4.593382 3.650788 33 H 7.418110 7.265876 2.765471 4.940113 4.603238 34 H 3.020859 2.591360 4.491312 2.425980 2.778319 35 H 6.274916 2.662884 4.490538 6.025567 6.337817 36 H 3.733389 5.616199 3.004866 3.326092 4.055622 37 H 2.445906 6.601677 8.074303 5.293799 6.157398 38 H 4.432404 8.172514 9.342242 7.230558 8.160375 39 H 6.777058 9.925815 11.039231 9.501157 10.452921 40 H 7.123180 8.900196 8.808607 9.049960 9.979014 41 H 4.920203 6.863791 6.539480 6.602158 7.519552 42 H 5.271089 6.507948 2.255737 3.352237 3.524675 43 H 4.699069 6.964017 3.829173 2.596429 2.699488 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175150 6.619199 6.149927 0.000000 10 N 15.668700 14.236179 13.682717 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402976 12 C 1.323061 2.200114 1.340256 7.189613 14.597788 13 C 3.609666 2.432576 1.452942 4.916526 12.379620 14 C 4.478746 2.870022 2.437648 3.778855 11.382427 15 C 4.913458 3.728936 3.282256 3.579529 10.929444 16 C 5.530380 4.205558 4.195345 3.980784 11.040898 17 C 6.108881 5.151350 5.126005 4.764312 11.229089 18 C 6.373892 5.821754 5.496609 5.025698 11.067555 19 C 5.639629 5.341303 4.740252 4.988495 11.295428 20 C 4.749671 4.256179 3.530706 4.471242 11.374452 21 C 5.772047 4.328657 3.757657 2.408992 9.955199 22 C 7.079477 5.392762 5.045892 1.301639 8.877445 23 C 9.190768 7.256625 7.183431 2.307229 7.767360 24 C 9.294702 7.566480 7.257185 1.377042 6.865472 25 C 10.620215 8.979681 8.586985 2.459618 5.389694 26 C 11.800627 10.040462 9.745581 3.737152 4.831700 27 C 13.033129 11.342323 10.983105 4.876845 3.509231 28 C 13.203849 11.689782 11.194420 5.074749 2.595180 29 C 12.168901 10.801823 10.209782 4.229914 3.509901 30 C 10.843296 9.428392 8.869425 2.846413 4.832565 31 C 14.561416 13.095680 12.565204 6.476578 1.159929 32 H 2.151036 2.100246 3.131368 8.556621 16.150031 33 H 2.150959 3.228113 2.128696 7.337071 14.521068 34 H 5.849686 4.197008 4.458629 4.079578 11.144173 35 H 7.404790 6.902263 6.580436 5.470584 10.793980 36 H 6.019962 4.874822 4.031711 2.575211 9.733827 37 H 10.052292 8.035296 8.076489 3.350152 7.730072 38 H 11.846867 9.955580 9.788756 4.091102 5.632997 39 H 13.944174 12.180119 11.881841 5.839025 3.491787 40 H 12.482377 11.275143 10.588588 4.862776 3.493093 41 H 10.065201 8.802943 8.150296 2.480567 5.648541 42 H 3.934048 3.307953 2.069108 4.966080 12.169212 43 H 4.155826 2.792451 2.085175 5.146338 12.506316 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536846 0.000000 14 C 4.054937 3.612950 1.517824 0.000000 15 C 4.648304 4.115890 2.694934 1.576178 0.000000 16 C 5.027089 5.030200 3.891595 2.589792 1.477063 17 C 5.737483 5.718923 4.986138 3.826822 2.449091 18 C 6.304457 5.854509 5.307240 4.375572 2.812552 19 C 5.799492 4.950691 4.520048 3.903509 2.440593 20 C 4.869297 3.899463 3.187469 2.689088 1.467801 21 C 5.471857 4.787252 2.599105 1.467586 1.586036 22 C 6.607364 6.172977 3.887436 2.619801 2.679881 23 C 8.505731 8.405351 6.089170 4.793031 4.887759 24 C 8.792853 8.377001 6.049969 4.835029 4.714242 25 C 10.190600 9.648032 7.335085 6.190038 5.939847 26 C 11.280838 10.866062 8.499036 7.333469 7.180811 27 C 12.570755 12.058861 9.709663 8.584826 8.346718 28 C 12.874730 12.167458 9.904964 8.852592 8.465649 29 C 11.940606 11.100750 8.933449 7.939703 7.450645 30 C 10.577307 9.797479 7.604979 6.570283 6.121333 31 C 14.269988 13.503945 11.266842 10.247657 9.819875 32 H 1.080236 3.137226 4.463162 4.871249 5.415295 33 H 3.151148 1.079554 2.875934 4.062161 4.426036 34 H 5.111414 5.455378 4.160073 2.758439 2.217992 35 H 7.357938 6.902361 6.352154 5.383922 3.811579 36 H 5.944013 4.883080 2.756831 2.175855 2.211829 37 H 9.280395 9.329739 7.031201 5.733945 5.865829 38 H 11.217000 10.979264 8.583643 7.387446 7.379612 39 H 13.424740 12.994874 10.614520 9.476350 9.296443 40 H 12.362273 11.380576 9.328236 8.420026 7.829781 41 H 9.898653 8.991818 6.910748 5.949471 5.391912 42 H 4.146411 2.666620 1.086123 2.177527 2.913913 43 H 3.904324 3.175796 1.092841 2.119793 3.566065 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781827 2.387768 1.353004 0.000000 20 C 2.439716 2.728370 2.347079 1.338353 0.000000 21 C 2.639225 3.739878 4.070968 3.655335 2.644569 22 C 3.098708 4.144580 4.660768 4.595727 3.858134 23 C 4.749011 5.604983 6.334495 6.635170 6.124401 24 C 4.811395 5.542661 5.966602 6.145822 5.721624 25 C 6.043956 6.588920 6.820161 7.023067 6.761754 26 C 7.161132 7.706972 8.047609 8.346249 8.090302 27 C 8.347426 8.780919 8.986857 9.287713 9.134579 28 C 8.575591 8.889834 8.868610 9.090871 9.046420 29 C 7.677617 7.950242 7.780228 7.900436 7.887822 30 C 6.370744 6.748987 6.679503 6.776601 6.657959 31 C 9.930850 10.168226 10.061431 10.287593 10.318181 32 H 5.552591 6.185632 6.878989 6.532081 5.709920 33 H 5.514335 6.117263 6.007297 4.923633 3.922206 34 H 1.082048 2.112145 3.396918 3.863784 3.430030 35 H 3.309499 2.182003 1.088730 2.160649 3.326698 36 H 3.478095 4.393593 4.389309 3.711920 2.709436 37 H 5.579436 6.380675 7.197259 7.603378 7.135741 38 H 7.264132 7.900853 8.421276 8.772872 8.435981 39 H 9.232929 9.676664 9.953499 10.304649 10.143019 40 H 8.135343 8.303514 7.946611 7.991609 8.076160 41 H 5.778294 6.116224 5.891920 5.864609 5.767106 42 H 4.308443 5.250511 5.277285 4.279114 2.972926 43 H 4.677029 5.874031 6.294269 5.557451 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889247 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539610 1.475930 0.000000 26 C 6.093736 4.721154 3.028610 2.508383 1.400587 27 C 7.279503 5.973870 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209334 4.270314 2.794514 29 C 6.492415 5.521795 4.950471 3.765377 2.422025 30 C 5.132771 4.136953 3.768391 2.486258 1.400036 31 C 8.829587 7.727411 6.620470 5.705550 4.229765 32 H 6.297054 7.320487 9.048923 9.455297 10.881070 33 H 5.004242 6.457196 8.793364 8.604247 9.780491 34 H 2.955121 3.066151 4.302761 4.668340 5.993431 35 H 4.916752 5.316828 6.744163 6.290514 6.954553 36 H 1.085129 2.129934 4.480062 3.913370 4.952058 37 H 4.931858 3.482863 1.080094 2.211295 2.943435 38 H 6.288317 4.840448 2.737643 2.738092 2.162679 39 H 8.220295 6.865256 5.071065 4.653253 3.404501 40 H 6.953424 6.157560 5.889796 4.632796 3.404734 41 H 4.484234 3.744112 4.035088 2.678957 2.147580 42 H 2.758801 4.154201 6.486341 6.218793 7.371942 43 H 3.081955 4.118637 6.094779 6.157265 7.448088 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914073 13.229638 13.601018 12.716244 11.343642 33 H 11.051750 12.176314 12.170686 11.035434 9.787386 34 H 6.966140 8.225442 8.627737 7.874551 6.548991 35 H 8.135609 8.953962 8.743186 7.664217 6.696397 36 H 6.254276 7.324231 7.326285 6.256828 4.969240 37 H 2.922789 4.252807 5.282605 5.303615 4.304190 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612766 9.734913 9.782077 8.715195 7.447388 43 H 8.515122 9.743152 10.027335 9.145530 7.828121 31 32 33 34 35 31 C 0.000000 32 H 15.008779 0.000000 33 H 13.459422 4.166778 0.000000 34 H 10.014485 5.505074 6.080307 0.000000 35 H 9.845687 7.895463 7.002147 4.191046 0.000000 36 H 8.644336 6.866968 4.866068 3.964626 5.170739 37 H 6.622290 9.745368 9.771674 5.007315 7.547348 38 H 4.583020 11.782024 11.258140 6.909654 8.579242 39 H 2.675574 14.046866 13.148588 9.030520 9.907940 40 H 2.676266 13.178796 11.221719 8.456114 7.752655 41 H 4.596075 10.709181 8.915596 6.112009 5.939270 42 H 11.090703 5.195539 2.573252 4.784617 6.269200 43 H 11.391907 4.810916 3.530570 4.754609 7.325200 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591049 2.279946 0.000000 39 H 8.313209 4.706318 2.453945 0.000000 40 H 6.588382 6.321214 4.956457 4.302970 0.000000 41 H 4.192267 4.776099 4.296114 4.955309 2.475528 42 H 2.492066 7.491972 8.824303 10.689310 8.994961 43 H 3.226165 6.971179 8.516667 10.593767 9.603714 41 42 43 41 H 0.000000 42 H 6.655170 0.000000 43 H 7.230209 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257179 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7252261723 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6910825121 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000004 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 62. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3448 2680. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 561. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3243 239. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001324 -0.000000238 -0.000000118 2 9 -0.000000222 -0.000001738 -0.000000020 3 9 -0.000001106 0.000001201 0.000000141 4 8 0.000001092 0.000000599 -0.000000087 5 1 0.000001285 0.000000746 -0.000000110 6 7 0.000000197 0.000001926 0.000000004 7 7 0.000000946 0.000001511 -0.000000078 8 7 0.000000449 0.000001764 0.000000151 9 7 0.000000038 -0.000000129 -0.000000014 10 7 -0.000001135 -0.000001927 0.000000090 11 6 0.000000754 0.000001633 -0.000000120 12 6 -0.000000332 0.000002166 0.000000032 13 6 0.000000328 0.000001675 0.000000005 14 6 0.000000504 0.000001094 0.000000030 15 6 -0.000000373 0.000000123 -0.000000129 16 6 0.000000143 -0.000000520 0.000000033 17 6 -0.000000466 -0.000000930 0.000000018 18 6 -0.000001382 -0.000001087 0.000000088 19 6 -0.000001387 0.000000026 0.000000105 20 6 -0.000001099 0.000000285 0.000000112 21 6 0.000000016 0.000000501 0.000000121 22 6 0.000000458 0.000000086 -0.000000045 23 6 0.000001178 -0.000000747 -0.000000108 24 6 0.000000495 -0.000000580 -0.000000049 25 6 0.000000131 -0.000000891 -0.000000018 26 6 0.000000568 -0.000001231 -0.000000046 27 6 0.000000276 -0.000001463 -0.000000058 28 6 -0.000000531 -0.000001381 0.000000066 29 6 -0.000000997 -0.000001107 0.000000103 30 6 -0.000000652 -0.000000747 0.000000059 31 6 -0.000000836 -0.000001754 -0.000000105 32 1 0.000001176 0.000001444 -0.000000065 33 1 -0.000000692 0.000002415 0.000000099 34 1 0.000000648 -0.000000626 -0.000000048 35 1 -0.000001645 -0.000001388 0.000000084 36 1 -0.000000433 0.000000956 0.000000016 37 1 0.000001645 -0.000001069 -0.000000148 38 1 0.000001191 -0.000001278 -0.000000126 39 1 0.000000618 -0.000001775 -0.000000093 40 1 -0.000001585 -0.000001018 0.000000100 41 1 -0.000001003 -0.000000518 0.000000069 42 1 -0.000000286 0.000001922 0.000000063 43 1 0.000000700 0.000002069 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002415 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 0.000000134 RMS 0.000000035 Search for a local minimum. Step number 182 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= -9.09D-13 DEPred=-4.42D-11 R= 2.06D-02 Trust test= 2.06D-02 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.47313295D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78785 0.21215 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 0.00000 -0.00000 3.29246 R2 3.23951 0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 -0.00000 0.00000 0.00000 2.55200 R5 1.84815 0.00000 -0.00000 0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97854 -0.00000 0.00000 0.00000 0.00000 2.97855 R22 2.77334 0.00000 -0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 -0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 -0.00000 0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 -0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 0.00000 -0.00000 2.61820 R40 2.04898 0.00000 -0.00000 0.00000 -0.00000 2.04898 R41 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 -0.00000 0.00000 0.00000 2.04716 A1 1.55417 0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 0.00000 -0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27728 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 0.00000 0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 -0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 -0.00000 0.00000 0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92440 -0.00000 -0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 0.00000 -0.00000 0.00000 0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 -0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 -0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 0.00000 -0.00000 2.00804 A24 2.11435 -0.00000 0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09810 0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 -0.00000 -0.00001 -0.00001 2.11885 A41 2.05895 -0.00000 -0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 0.00000 0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 0.00000 0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 0.00000 0.00000 1.99233 A50 2.19525 0.00000 0.00000 -0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 0.00000 0.00000 1.93177 A53 2.10238 0.00000 -0.00000 0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 -0.00000 -0.00000 0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 0.00000 -0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 0.00000 -0.00000 2.07312 A64 2.08860 0.00000 -0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 -0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 0.00000 -0.00000 2.09371 A70 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 0.00000 -0.00000 0.00000 2.07990 A75 2.09559 0.00000 -0.00000 0.00000 0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 0.00000 0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 0.00000 -0.00000 0.00000 3.12291 D5 -0.84934 0.00000 0.00000 0.00001 0.00001 -0.84933 D6 1.68032 -0.00000 0.00000 0.00000 0.00000 1.68033 D7 2.90251 0.00000 0.00000 0.00000 0.00000 2.90251 D8 -0.00796 -0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11802 0.00000 -0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01966 -0.00000 0.00000 0.00000 0.00000 0.01967 D20 -0.84166 -0.00000 -0.00000 -0.00001 -0.00001 -0.84167 D21 -2.99531 -0.00000 -0.00000 -0.00001 -0.00001 -2.99533 D22 1.21493 -0.00000 -0.00000 -0.00001 -0.00001 1.21492 D23 2.27162 -0.00000 -0.00000 -0.00002 -0.00002 2.27160 D24 0.11797 -0.00000 -0.00000 -0.00002 -0.00002 0.11795 D25 -1.95498 -0.00000 -0.00000 -0.00002 -0.00002 -1.95499 D26 -0.00365 -0.00000 -0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13043 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 0.00000 -0.00000 -3.13482 D30 1.17677 -0.00000 0.00000 0.00000 0.00000 1.17677 D31 -1.31006 0.00000 0.00000 0.00000 0.00000 -1.31005 D32 -2.61582 0.00000 0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 -0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 0.00000 0.00000 0.00000 0.00000 0.80093 D35 -0.50483 -0.00000 0.00000 0.00000 0.00000 -0.50482 D36 -0.89807 -0.00000 0.00000 0.00000 0.00000 -0.89807 D37 2.89828 -0.00000 0.00000 0.00000 0.00001 2.89829 D38 1.59253 -0.00000 0.00000 0.00000 0.00000 1.59253 D39 -0.03306 0.00000 -0.00000 -0.00000 -0.00000 -0.03307 D40 -2.58384 -0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44362 0.00000 -0.00000 -0.00000 -0.00001 2.44362 D42 -0.10715 -0.00000 -0.00000 -0.00000 -0.00001 -0.10716 D43 0.08074 -0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 0.00000 0.00000 0.19780 D47 -2.87880 0.00000 0.00000 0.00001 0.00001 -2.87879 D48 0.27919 0.00000 0.00000 0.00001 0.00001 0.27920 D49 -0.25761 0.00000 0.00000 0.00001 0.00001 -0.25760 D50 2.90039 0.00000 0.00000 0.00001 0.00001 2.90040 D51 2.30480 0.00000 0.00000 0.00001 0.00001 2.30481 D52 -0.82039 -0.00000 -0.00000 0.00001 0.00001 -0.82038 D53 0.02714 -0.00000 -0.00000 -0.00002 -0.00002 0.02712 D54 3.06912 0.00000 -0.00000 -0.00001 -0.00001 3.06911 D55 -2.54456 -0.00000 -0.00000 -0.00002 -0.00002 -2.54457 D56 0.49743 -0.00000 -0.00000 -0.00001 -0.00001 0.49742 D57 1.18262 -0.00000 -0.00000 -0.00002 -0.00002 1.18260 D58 -2.05858 -0.00000 -0.00000 -0.00001 -0.00001 -2.05860 D59 -0.23421 -0.00000 -0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57214 -0.00000 -0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 0.00000 0.00000 -0.05683 D63 3.12940 -0.00000 -0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 -0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 -0.00000 -0.00000 -2.84725 D68 0.46482 -0.00000 -0.00000 -0.00001 -0.00001 0.46482 D69 0.48524 -0.00000 -0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 -0.00001 -0.00001 -2.48588 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00001 0.00001 2.70798 D73 2.79024 0.00000 0.00000 0.00001 0.00001 2.79025 D74 -0.24872 0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05478 -0.00000 -0.00000 0.00000 -0.00000 -0.05478 D76 3.07015 -0.00000 -0.00000 0.00000 -0.00000 3.07015 D77 1.28103 -0.00000 -0.00000 0.00000 -0.00000 1.28103 D78 -1.87723 -0.00000 -0.00000 0.00000 -0.00000 -1.87723 D79 -2.67221 -0.00000 -0.00000 -0.00000 -0.00000 -2.67222 D80 0.45271 -0.00000 -0.00000 0.00000 -0.00000 0.45271 D81 0.00751 0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 0.00000 0.00000 -0.00000 -0.00000 3.13898 D83 -3.12192 -0.00000 -0.00000 0.00000 0.00000 -3.12192 D84 0.00956 0.00000 -0.00000 0.00000 -0.00000 0.00956 D85 -2.95257 -0.00000 -0.00000 0.00000 -0.00000 -2.95257 D86 0.18960 -0.00000 -0.00000 0.00000 -0.00000 0.18960 D87 0.19957 -0.00000 -0.00000 0.00000 -0.00000 0.19957 D88 -2.94145 -0.00000 -0.00000 0.00000 -0.00000 -2.94145 D89 -3.13207 -0.00000 -0.00000 0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 0.00000 -0.00000 0.02179 D91 0.00896 -0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 0.00000 -0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 -0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 -0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 -0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 -0.00000 0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 0.00000 -0.00000 0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 -0.00000 0.00149 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 0.000010 0.000004 NO Predicted change in Energy=-7.080477D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721810 5.243763 7.310625 2 9 0 -1.084174 8.017432 3.886591 3 9 0 3.937978 9.708416 4.055869 4 8 0 3.114103 5.633791 4.849461 5 1 0 3.284145 5.418552 3.910719 6 7 0 5.213030 7.482208 0.928338 7 7 0 4.354767 6.046534 2.436332 8 7 0 4.959646 7.083870 3.063286 9 7 0 2.065432 7.505616 8.473207 10 7 0 -0.534365 9.408725 15.377002 11 6 0 4.530786 6.334515 1.159228 12 6 0 5.460293 7.926987 2.149617 13 6 0 4.959979 7.156851 4.514393 14 6 0 3.561066 6.918542 5.052950 15 6 0 2.448742 8.030806 4.953223 16 6 0 1.090568 7.559627 4.614011 17 6 0 0.150185 8.435688 4.211097 18 6 0 0.392182 9.854501 4.357287 19 6 0 1.681687 10.263479 4.334109 20 6 0 2.691151 9.395235 4.469483 21 6 0 3.116204 7.540177 6.305736 22 6 0 2.334985 6.873593 7.367698 23 6 0 1.062600 5.467377 8.877205 24 6 0 1.343719 6.721202 9.345027 25 6 0 0.941889 7.282063 10.649763 26 6 0 0.408168 6.470606 11.658883 27 6 0 0.024719 7.012442 12.875012 28 6 0 0.177393 8.385445 13.100764 29 6 0 0.716127 9.205947 12.103692 30 6 0 1.093973 8.652878 10.890255 31 6 0 -0.216165 8.951376 14.359645 32 1 0 4.154087 5.693284 0.375756 33 1 0 5.983916 8.833303 2.413902 34 1 0 0.855416 6.507560 4.707216 35 1 0 -0.445385 10.491021 4.637747 36 1 0 3.761032 8.313036 6.711184 37 1 0 0.503662 4.675708 9.354124 38 1 0 0.298299 5.402916 11.505204 39 1 0 -0.386240 6.376962 13.651011 40 1 0 0.835012 10.268811 12.280753 41 1 0 1.511565 9.282069 10.113530 42 1 0 5.357479 8.124361 4.806935 43 1 0 5.603532 6.368721 4.913130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224059 0.000000 3 F 5.952980 5.301896 0.000000 4 O 2.854458 4.922844 4.232155 0.000000 5 H 3.745772 5.083008 4.341832 0.977998 0.000000 6 N 7.611363 6.978002 4.045147 4.816363 4.107782 7 N 5.597824 5.964039 4.025667 2.744594 1.927280 8 N 5.648847 6.170667 2.986180 2.949437 2.509727 9 N 2.566253 5.587398 5.279359 4.211291 5.163080 10 N 9.354340 11.587386 12.176195 11.763952 12.727064 11 C 6.849801 6.465176 4.486107 4.014452 3.156549 12 C 6.914619 6.771655 3.020717 4.248826 3.758903 13 C 4.686636 6.137306 2.786614 2.416452 2.488880 14 C 3.359292 4.913879 2.986576 1.375416 1.905609 15 C 3.722013 3.690444 2.416081 2.489809 2.934039 16 C 3.610183 2.338424 3.610619 2.803386 3.144933 17 C 4.718629 1.343088 3.998914 4.128310 4.360624 18 C 5.634627 2.403332 3.561582 5.046333 5.314181 19 C 5.835993 3.590959 2.340164 4.873543 5.120591 20 C 5.123128 4.060934 1.350459 3.804174 4.059294 21 C 2.868389 4.870648 3.230864 2.398968 3.203998 22 C 1.742294 5.011698 4.644784 2.913014 3.868947 23 C 1.714274 6.001470 7.035588 4.523171 5.440922 24 C 2.542552 6.113052 6.605212 4.952457 5.915561 25 C 3.989084 7.098323 7.638271 6.409276 7.373843 26 C 4.705120 8.064011 8.986034 7.374996 8.331393 27 C 6.080358 9.112154 10.017942 8.709446 9.670724 28 C 6.766174 9.307415 9.884452 9.180407 10.144521 29 C 6.299508 8.495551 8.683332 8.434124 9.384236 30 C 4.982972 7.362026 7.477390 7.048901 7.998228 31 C 8.197001 10.550381 11.135430 10.608517 11.572081 32 H 7.362775 6.720641 5.450801 4.593381 3.650786 33 H 7.418103 7.265836 2.765455 4.940107 4.603233 34 H 3.020854 2.591360 4.491317 2.425979 2.778322 35 H 6.274928 2.662880 4.490537 6.025567 6.337815 36 H 3.733390 5.616203 3.004845 3.326092 4.055622 37 H 2.445906 6.601686 8.074292 5.293799 6.157399 38 H 4.432405 8.172526 9.342227 7.230558 8.160376 39 H 6.777058 9.925832 11.039213 9.501157 10.452922 40 H 7.123180 8.900221 8.808584 9.049959 9.979015 41 H 4.920203 6.863813 6.539458 6.602157 7.519553 42 H 5.271091 6.507946 2.255729 3.352236 3.524673 43 H 4.699072 6.964011 3.829169 2.596427 2.699482 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175144 6.619202 6.149926 0.000000 10 N 15.668692 14.236182 13.682716 7.618606 0.000000 11 C 1.354978 1.320950 2.090667 7.806647 15.402974 12 C 1.323061 2.200113 1.340256 7.189606 14.597780 13 C 3.609666 2.432576 1.452942 4.916527 12.379621 14 C 4.478742 2.870025 2.437647 3.778854 11.382426 15 C 4.913446 3.728941 3.282254 3.579530 10.929444 16 C 5.530360 4.205559 4.195338 3.980788 11.040903 17 C 6.108849 5.151344 5.125992 4.764324 11.229107 18 C 6.373857 5.821748 5.496595 5.025716 11.067580 19 C 5.639604 5.341305 4.740245 4.988507 11.295440 20 C 4.749659 4.256186 3.530704 4.471240 11.374450 21 C 5.772041 4.328660 3.757656 2.408992 9.955199 22 C 7.079471 5.392764 5.045892 1.301639 8.877444 23 C 9.190762 7.256627 7.183431 2.307229 7.767360 24 C 9.294695 7.566482 7.257185 1.377042 6.865472 25 C 10.620208 8.979683 8.586984 2.459618 5.389694 26 C 11.800621 10.040464 9.745581 3.737152 4.831699 27 C 13.033123 11.342325 10.983104 4.876845 3.509231 28 C 13.203842 11.689785 11.194419 5.074749 2.595180 29 C 12.168893 10.801825 10.209780 4.229914 3.509901 30 C 10.843289 9.428394 8.869423 2.846413 4.832565 31 C 14.561409 13.095682 12.565203 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556620 16.150030 33 H 2.150959 3.228113 2.128696 7.337060 14.521056 34 H 5.849672 4.197012 4.458625 4.079576 11.144172 35 H 7.404751 6.902256 6.580422 5.470612 10.794020 36 H 6.019958 4.874824 4.031710 2.575211 9.733826 37 H 10.052286 8.035298 8.076489 3.350152 7.730072 38 H 11.846862 9.955582 9.788756 4.091102 5.632997 39 H 13.944168 12.180121 11.881841 5.839025 3.491787 40 H 12.482369 11.275146 10.588586 4.862775 3.493093 41 H 10.065193 8.802945 8.150294 2.480567 5.648540 42 H 3.934050 3.307953 2.069108 4.966082 12.169212 43 H 4.155829 2.792445 2.085175 5.146341 12.506319 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612945 1.517824 0.000000 15 C 4.648301 4.115875 2.694936 1.576180 0.000000 16 C 5.027079 5.030178 3.891593 2.589792 1.477062 17 C 5.737464 5.718892 4.986133 3.826821 2.449090 18 C 6.304437 5.854475 5.307237 4.375572 2.812551 19 C 5.799482 4.950664 4.520049 3.903512 2.440596 20 C 4.869297 3.899446 3.187470 2.689089 1.467800 21 C 5.471856 4.787244 2.599106 1.467585 1.586037 22 C 6.607362 6.172970 3.887438 2.619800 2.679882 23 C 8.505728 8.405346 6.089171 4.793030 4.887759 24 C 8.792851 8.376994 6.049971 4.835028 4.714242 25 C 10.190598 9.648025 7.335086 6.190037 5.939847 26 C 11.280836 10.866056 8.499038 7.333469 7.180811 27 C 12.570753 12.058854 9.709665 8.584826 8.346718 28 C 12.874728 12.167450 9.904965 8.852591 8.465649 29 C 11.940604 11.100742 8.933450 7.939702 7.450645 30 C 10.577305 9.797471 7.604979 6.570282 6.121334 31 C 14.269986 13.503937 11.266843 10.247656 9.819875 32 H 1.080236 3.137226 4.463162 4.871250 5.415295 33 H 3.151148 1.079554 2.875935 4.062153 4.426016 34 H 5.111410 5.455363 4.160072 2.758438 2.217991 35 H 7.357915 6.902325 6.352154 5.383925 3.811581 36 H 5.944012 4.883075 2.756833 2.175855 2.211829 37 H 9.280392 9.329734 7.031203 5.733944 5.865828 38 H 11.216998 10.979259 8.583646 7.387446 7.379611 39 H 13.424738 12.994869 10.614522 9.476349 9.296442 40 H 12.362271 11.380566 9.328236 8.420025 7.829782 41 H 9.898651 8.991808 6.910748 5.949470 5.391913 42 H 4.146412 2.666621 1.086123 2.177527 2.913916 43 H 3.904322 3.175802 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412487 1.446708 0.000000 19 C 2.781831 2.387771 1.353005 0.000000 20 C 2.439716 2.728369 2.347077 1.338354 0.000000 21 C 2.639226 3.739882 4.070976 3.655343 2.644568 22 C 3.098710 4.144589 4.660780 4.595736 3.858132 23 C 4.749012 5.604992 6.334507 6.635178 6.124399 24 C 4.811399 5.542673 5.966619 6.145832 5.721622 25 C 6.043960 6.588935 6.820181 7.023078 6.761751 26 C 7.161135 7.706985 8.047627 8.346260 8.090300 27 C 8.347430 8.780934 8.986878 9.287724 9.134577 28 C 8.575596 8.889851 8.868633 9.090883 9.046418 29 C 7.677623 7.950260 7.780254 7.900449 7.887820 30 C 6.370750 6.749005 6.679527 6.776614 6.657957 31 C 9.930855 10.168243 10.061455 10.287605 10.318178 32 H 5.552585 6.185617 6.878972 6.532076 5.709924 33 H 5.514308 6.117224 6.007253 4.923594 3.922179 34 H 1.082048 2.112146 3.396917 3.863788 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478095 4.393597 4.389317 3.711926 2.709433 37 H 5.579437 6.380683 7.197270 7.603386 7.135738 38 H 7.264134 7.900863 8.421291 8.772881 8.435978 39 H 9.232932 9.676677 9.953518 10.304660 10.143016 40 H 8.135350 8.303534 7.946639 7.991623 8.076158 41 H 5.778300 6.116243 5.891946 5.864624 5.767105 42 H 4.308443 5.250510 5.277286 4.279117 2.972928 43 H 4.677027 5.874027 6.294267 5.557453 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539610 1.475930 0.000000 26 C 6.093736 4.721154 3.028610 2.508383 1.400587 27 C 7.279503 5.973870 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209334 4.270314 2.794514 29 C 6.492415 5.521795 4.950471 3.765377 2.422025 30 C 5.132771 4.136953 3.768391 2.486258 1.400036 31 C 8.829587 7.727410 6.620470 5.705550 4.229765 32 H 6.297054 7.320486 9.048921 9.455296 10.881069 33 H 5.004231 6.457186 8.793355 8.604237 9.780480 34 H 2.955119 3.066149 4.302757 4.668338 5.993430 35 H 4.916765 5.316848 6.744184 6.290542 6.954586 36 H 1.085129 2.129934 4.480062 3.913370 4.952058 37 H 4.931858 3.482862 1.080094 2.211295 2.943435 38 H 6.288317 4.840448 2.737643 2.738092 2.162679 39 H 8.220295 6.865256 5.071066 4.653253 3.404501 40 H 6.953424 6.157559 5.889796 4.632796 3.404733 41 H 4.484233 3.744112 4.035089 2.678957 2.147580 42 H 2.758803 4.154202 6.486343 6.218794 7.371943 43 H 3.081958 4.118640 6.094782 6.157269 7.448092 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914072 13.229636 13.601017 12.716244 11.343642 33 H 11.051741 12.176305 12.170674 11.035420 9.787373 34 H 6.966138 8.225440 8.627735 7.874551 6.548991 35 H 8.135640 8.953996 8.743224 7.664258 6.696436 36 H 6.254276 7.324231 7.326284 6.256826 4.969239 37 H 2.922789 4.252807 5.282605 5.303615 4.304190 38 H 1.084274 2.131149 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392273 2.144589 1.083313 42 H 8.612768 9.734915 9.782078 8.715196 7.447389 43 H 8.515126 9.743157 10.027338 9.145532 7.828124 31 32 33 34 35 31 C 0.000000 32 H 15.008778 0.000000 33 H 13.459410 4.166778 0.000000 34 H 10.014484 5.505073 6.080287 0.000000 35 H 9.845727 7.895441 7.002102 4.191046 0.000000 36 H 8.644334 6.866968 4.866059 3.964624 5.170755 37 H 6.622290 9.745366 9.771666 5.007311 7.547368 38 H 4.583019 11.782022 11.258134 6.909650 8.579268 39 H 2.675573 14.046864 13.148579 9.030517 9.907972 40 H 2.676266 13.178796 11.221704 8.456115 7.752698 41 H 4.596074 10.709181 8.915581 6.112010 5.939311 42 H 11.090704 5.195541 2.573253 4.784617 6.269205 43 H 11.391910 4.810912 3.530581 4.754607 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591051 2.279946 0.000000 39 H 8.313210 4.706318 2.453945 0.000000 40 H 6.588379 6.321214 4.956457 4.302970 0.000000 41 H 4.192265 4.776100 4.296115 4.955309 2.475528 42 H 2.492068 7.491974 8.824306 10.689312 8.994961 43 H 3.226169 6.971183 8.516673 10.593772 9.603716 41 42 43 41 H 0.000000 42 H 6.655170 0.000000 43 H 7.230211 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257179 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7253430255 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6911993614 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2184. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2164 427. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1387. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2353 1510. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001395 -0.000000284 -0.000000088 2 9 -0.000000222 -0.000001726 -0.000000010 3 9 -0.000001346 0.000001058 0.000000040 4 8 0.000001127 0.000000570 -0.000000063 5 1 0.000001271 0.000000819 -0.000000060 6 7 0.000000073 0.000002043 0.000000052 7 7 0.000000809 0.000001441 -0.000000010 8 7 0.000000186 0.000001788 -0.000000139 9 7 0.000000019 -0.000000135 0.000000058 10 7 -0.000001109 -0.000001981 -0.000000030 11 6 0.000000873 0.000001639 0.000000014 12 6 0.000000097 0.000002077 0.000000104 13 6 0.000000220 0.000001703 0.000000062 14 6 0.000000483 0.000000977 -0.000000122 15 6 -0.000000169 0.000000139 0.000000255 16 6 -0.000000061 -0.000000500 -0.000000130 17 6 -0.000000434 -0.000001149 -0.000000005 18 6 -0.000001222 -0.000000648 0.000000092 19 6 -0.000001617 -0.000000491 0.000000171 20 6 -0.000000769 0.000000752 -0.000000008 21 6 -0.000000059 0.000000634 -0.000000015 22 6 0.000000379 0.000000078 -0.000000090 23 6 0.000001160 -0.000000663 -0.000000059 24 6 0.000000468 -0.000000608 -0.000000052 25 6 0.000000145 -0.000000870 -0.000000033 26 6 0.000000613 -0.000001205 -0.000000109 27 6 0.000000268 -0.000001670 -0.000000097 28 6 -0.000000496 -0.000001479 -0.000000078 29 6 -0.000000933 -0.000000984 -0.000000078 30 6 -0.000000651 -0.000000848 -0.000000001 31 6 -0.000000973 -0.000001539 0.000000361 32 1 0.000001148 0.000001440 -0.000000057 33 1 -0.000000627 0.000002386 0.000000084 34 1 0.000000643 -0.000000693 -0.000000094 35 1 -0.000001638 -0.000001406 0.000000182 36 1 -0.000000386 0.000000930 0.000000055 37 1 0.000001666 -0.000001070 -0.000000156 38 1 0.000001218 -0.000001273 -0.000000107 39 1 0.000000626 -0.000001776 -0.000000051 40 1 -0.000001614 -0.000000976 0.000000119 41 1 -0.000001027 -0.000000519 0.000000086 42 1 -0.000000268 0.000001943 0.000000052 43 1 0.000000733 0.000002079 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002386 RMS 0.000000901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000063 Search for a local minimum. Step number 183 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -9.09D-12 DEPred=-7.08D-12 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-7.68022592D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40098 0.59902 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 -0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 -0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 -0.00000 0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 0.00000 -0.00000 -0.00000 -0.00000 2.97854 R22 2.77333 0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 -0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 0.00000 0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 0.00000 -0.00000 2.64568 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 -0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 -0.00000 -0.00000 2.27728 A8 1.94944 -0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92440 A16 1.89002 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 -0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 -0.00000 0.00000 -0.00000 0.00000 2.00475 A23 2.00804 -0.00000 0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 -0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 -0.00000 -0.00000 1.95271 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A30 2.09336 0.00000 0.00000 -0.00000 0.00000 2.09336 A31 2.09809 0.00000 0.00000 -0.00000 0.00000 2.09810 A32 2.08312 -0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00001 2.11886 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 -0.00000 0.00000 2.02696 A46 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 0.00000 0.00000 2.19525 A51 2.09550 0.00000 0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 -0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 0.00000 -0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 0.00000 0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 0.00000 0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07705 0.00000 0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 -0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 0.00000 0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 0.00000 0.00000 2.09532 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 -0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 -0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 0.00000 0.00000 3.13245 D3 -0.00769 0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 -0.00000 0.00000 0.00000 3.12291 D5 -0.84933 -0.00000 -0.00000 -0.00000 -0.00001 -0.84934 D6 1.68033 0.00000 -0.00000 -0.00000 -0.00000 1.68032 D7 2.90251 -0.00000 -0.00000 -0.00000 -0.00000 2.90251 D8 -0.00796 0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 0.00000 0.00000 0.00000 0.00000 3.11802 D14 0.00550 -0.00000 0.00000 -0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 -0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 -0.00000 -0.00000 -0.00000 -0.00000 0.01966 D20 -0.84167 0.00000 0.00001 0.00000 0.00001 -0.84166 D21 -2.99533 0.00000 0.00001 0.00000 0.00001 -2.99532 D22 1.21492 0.00000 0.00001 0.00000 0.00001 1.21493 D23 2.27160 0.00000 0.00001 0.00001 0.00002 2.27162 D24 0.11795 0.00000 0.00001 0.00001 0.00002 0.11797 D25 -1.95499 0.00000 0.00001 0.00001 0.00002 -1.95498 D26 -0.00365 0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 -0.00000 -0.00000 -3.13043 D28 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 -0.00000 -0.00000 -3.13482 D30 1.17677 0.00000 -0.00000 0.00000 0.00000 1.17677 D31 -1.31005 -0.00000 -0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61581 -0.00000 -0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 0.00000 -0.00000 0.00000 -0.00000 -2.99542 D34 0.80093 0.00000 -0.00000 -0.00000 -0.00000 0.80093 D35 -0.50482 0.00000 -0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89807 0.00000 -0.00000 0.00000 -0.00000 -0.89807 D37 2.89829 0.00000 -0.00000 -0.00000 -0.00000 2.89828 D38 1.59253 -0.00000 -0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 -0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 0.00000 0.00000 -0.00000 0.00000 -2.58384 D41 2.44362 0.00000 0.00000 0.00000 0.00000 2.44362 D42 -0.10716 0.00000 0.00000 -0.00000 0.00000 -0.10715 D43 0.08074 0.00000 -0.00000 0.00000 -0.00000 0.08074 D44 2.67714 0.00000 -0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 0.00000 -0.00000 0.00000 0.00000 0.19780 D47 -2.87879 -0.00000 -0.00001 -0.00001 -0.00001 -2.87881 D48 0.27920 -0.00000 -0.00001 -0.00001 -0.00001 0.27919 D49 -0.25760 -0.00000 -0.00001 -0.00001 -0.00001 -0.25761 D50 2.90040 -0.00000 -0.00001 -0.00000 -0.00001 2.90039 D51 2.30481 -0.00000 -0.00001 -0.00001 -0.00002 2.30480 D52 -0.82038 -0.00000 -0.00001 -0.00001 -0.00001 -0.82039 D53 0.02712 0.00000 0.00001 0.00001 0.00002 0.02714 D54 3.06911 0.00000 0.00001 0.00001 0.00001 3.06912 D55 -2.54457 0.00000 0.00001 0.00001 0.00002 -2.54456 D56 0.49742 0.00000 0.00001 0.00001 0.00001 0.49743 D57 1.18260 0.00000 0.00001 0.00001 0.00002 1.18262 D58 -2.05860 0.00000 0.00001 0.00001 0.00002 -2.05858 D59 -0.23421 0.00000 0.00000 0.00000 0.00001 -0.23421 D60 -2.57215 0.00000 0.00000 0.00000 0.00000 -2.57214 D61 2.28111 0.00000 0.00000 -0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12940 D64 -0.20668 0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84725 0.00000 0.00000 0.00000 0.00001 -2.84724 D68 0.46482 0.00000 0.00000 0.00000 0.00001 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 0.00000 0.00001 -2.48588 D71 -0.25182 -0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 -0.00000 -0.00001 2.70798 D73 2.79025 -0.00000 -0.00001 -0.00000 -0.00001 2.79024 D74 -0.24871 -0.00000 -0.00000 -0.00000 -0.00001 -0.24872 D75 -0.05478 0.00000 0.00000 -0.00001 -0.00001 -0.05478 D76 3.07015 0.00000 0.00000 -0.00001 -0.00001 3.07014 D77 1.28103 0.00000 0.00000 -0.00001 -0.00001 1.28102 D78 -1.87723 0.00000 0.00000 -0.00001 -0.00001 -1.87723 D79 -2.67222 0.00000 0.00000 -0.00001 -0.00000 -2.67222 D80 0.45271 0.00000 0.00000 -0.00001 -0.00001 0.45271 D81 0.00751 -0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 -0.00000 0.00000 0.00000 0.00000 3.13899 D83 -3.12192 -0.00000 -0.00000 -0.00000 -0.00000 -3.12192 D84 0.00956 -0.00000 0.00000 -0.00000 -0.00000 0.00956 D85 -2.95257 0.00000 0.00000 -0.00001 -0.00001 -2.95257 D86 0.18960 0.00000 0.00000 -0.00001 -0.00001 0.18959 D87 0.19957 0.00000 0.00000 -0.00001 -0.00001 0.19956 D88 -2.94145 0.00000 0.00000 -0.00001 -0.00001 -2.94146 D89 -3.13207 0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 0.00000 0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 0.00000 0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 0.00000 0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 0.00000 0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14019 D99 3.12471 0.00000 -0.00000 0.00000 0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 0.00000 0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 0.00000 0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 0.00000 -0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 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 0.000012 0.000004 NO Predicted change in Energy=-1.918214D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721801 5.243768 7.310620 2 9 0 -1.084186 8.017427 3.886600 3 9 0 3.937961 9.708414 4.055836 4 8 0 3.114104 5.633792 4.849461 5 1 0 3.284146 5.418553 3.910719 6 7 0 5.213058 7.482199 0.928341 7 7 0 4.354769 6.046538 2.436334 8 7 0 4.959651 7.083871 3.063288 9 7 0 2.065427 7.505620 8.473204 10 7 0 -0.534351 9.408722 15.377008 11 6 0 4.530802 6.334513 1.159230 12 6 0 5.460316 7.926980 2.149621 13 6 0 4.959977 7.156858 4.514396 14 6 0 3.561063 6.918545 5.052947 15 6 0 2.448737 8.030804 4.953216 16 6 0 1.090561 7.559623 4.614005 17 6 0 0.150175 8.435684 4.211102 18 6 0 0.392169 9.854497 4.357300 19 6 0 1.681673 10.263474 4.334112 20 6 0 2.691141 9.395234 4.469472 21 6 0 3.116196 7.540182 6.305732 22 6 0 2.334978 6.873597 7.367693 23 6 0 1.062594 5.467381 8.877202 24 6 0 1.343715 6.721205 9.345025 25 6 0 0.941888 7.282065 10.649762 26 6 0 0.408161 6.470608 11.658879 27 6 0 0.024716 7.012443 12.875010 28 6 0 0.177400 8.385444 13.100767 29 6 0 0.716138 9.205946 12.103697 30 6 0 1.093982 8.652878 10.890259 31 6 0 -0.216155 8.951373 14.359649 32 1 0 4.154104 5.693282 0.375757 33 1 0 5.983945 8.833292 2.413906 34 1 0 0.855414 6.507555 4.707203 35 1 0 -0.445395 10.491014 4.637776 36 1 0 3.761022 8.313044 6.711180 37 1 0 0.503656 4.675711 9.354120 38 1 0 0.298284 5.402920 11.505197 39 1 0 -0.386248 6.376963 13.651007 40 1 0 0.835031 10.268808 12.280761 41 1 0 1.511578 9.282069 10.113535 42 1 0 5.357472 8.124371 4.806935 43 1 0 5.603531 6.368732 4.913139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224047 0.000000 3 F 5.952987 5.301890 0.000000 4 O 2.854458 4.922850 4.232154 0.000000 5 H 3.745771 5.083015 4.341824 0.977998 0.000000 6 N 7.611369 6.978040 4.045137 4.816368 4.107787 7 N 5.597823 5.964051 4.025649 2.744593 1.927280 8 N 5.648848 6.170683 2.986172 2.949439 2.509730 9 N 2.566253 5.587392 5.279378 4.211291 5.163080 10 N 9.354340 11.587385 12.176220 11.763952 12.727064 11 C 6.849803 6.465202 4.486089 4.014455 3.156552 12 C 6.914625 6.771689 3.020716 4.248831 3.758908 13 C 4.686636 6.137312 2.786616 2.416453 2.488883 14 C 3.359293 4.913882 2.986578 1.375416 1.905609 15 C 3.722010 3.690446 2.416083 2.489808 2.934035 16 C 3.610178 2.338424 3.610615 2.803389 3.144933 17 C 4.718618 1.343088 3.998910 4.128314 4.360628 18 C 5.634612 2.403333 3.561582 5.046336 5.314185 19 C 5.835980 3.590956 2.340164 4.873541 5.120590 20 C 5.123126 4.060934 1.350458 3.804174 4.059292 21 C 2.868389 4.870644 3.230876 2.398969 3.203998 22 C 1.742294 5.011690 4.644797 2.913014 3.868947 23 C 1.714274 6.001458 7.035600 4.523171 5.440922 24 C 2.542552 6.113043 6.605229 4.952457 5.915560 25 C 3.989084 7.098316 7.638291 6.409276 7.373842 26 C 4.705119 8.063999 8.986053 7.374996 8.331393 27 C 6.080358 9.112145 10.017963 8.709445 9.670723 28 C 6.766174 9.307411 9.884475 9.180407 10.144520 29 C 6.299508 8.495553 8.683356 8.434124 9.384236 30 C 4.982972 7.362028 7.477414 7.048901 7.998228 31 C 8.197001 10.550379 11.135455 10.608517 11.572081 32 H 7.362777 6.720666 5.450778 4.593383 3.650788 33 H 7.418110 7.265875 2.765470 4.940113 4.603238 34 H 3.020855 2.591361 4.491311 2.425980 2.778318 35 H 6.274905 2.662884 4.490538 6.025566 6.337818 36 H 3.733390 5.616198 3.004866 3.326092 4.055622 37 H 2.445906 6.601673 8.074302 5.293799 6.157398 38 H 4.432404 8.172509 9.342243 7.230558 8.160375 39 H 6.777058 9.925819 11.039233 9.501157 10.452921 40 H 7.123180 8.900228 8.808610 9.049960 9.979015 41 H 4.920204 6.863820 6.539482 6.602158 7.519553 42 H 5.271092 6.507949 2.255738 3.352237 3.524675 43 H 4.699073 6.964017 3.829174 2.596428 2.699488 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175151 6.619200 6.149926 0.000000 10 N 15.668701 14.236180 13.682715 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806649 15.402978 12 C 1.323061 2.200114 1.340256 7.189612 14.597786 13 C 3.609666 2.432576 1.452942 4.916524 12.379615 14 C 4.478746 2.870023 2.437647 3.778854 11.382426 15 C 4.913457 3.728936 3.282256 3.579534 10.929451 16 C 5.530379 4.205559 4.195345 3.980791 11.040912 17 C 6.108882 5.151352 5.126006 4.764318 11.229106 18 C 6.373895 5.821758 5.496611 5.025702 11.067570 19 C 5.639632 5.341306 4.740254 4.988498 11.295438 20 C 4.749671 4.256180 3.530707 4.471245 11.374459 21 C 5.772047 4.328658 3.757658 2.408992 9.955199 22 C 7.079477 5.392763 5.045892 1.301639 8.877445 23 C 9.190769 7.256626 7.183431 2.307229 7.767360 24 C 9.294702 7.566480 7.257185 1.377042 6.865472 25 C 10.620215 8.979682 8.586984 2.459618 5.389694 26 C 11.800627 10.040463 9.745581 3.737152 4.831700 27 C 13.033130 11.342323 10.983104 4.876846 3.509231 28 C 13.203850 11.689783 11.194418 5.074749 2.595180 29 C 12.168902 10.801823 10.209779 4.229913 3.509902 30 C 10.843297 9.428393 8.869422 2.846412 4.832565 31 C 14.561417 13.095681 12.565202 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556622 16.150035 33 H 2.150959 3.228113 2.128696 7.337069 14.521064 34 H 5.849683 4.197007 4.458628 4.079587 11.144189 35 H 7.404794 6.902266 6.580438 5.470587 10.793997 36 H 6.019962 4.874822 4.031711 2.575209 9.733823 37 H 10.052293 8.035297 8.076490 3.350153 7.730073 38 H 11.846868 9.955581 9.788757 4.091103 5.632997 39 H 13.944175 12.180120 11.881841 5.839026 3.491787 40 H 12.482378 11.275144 10.588585 4.862775 3.493093 41 H 10.065202 8.802943 8.150292 2.480566 5.648541 42 H 3.934048 3.307953 2.069108 4.966078 12.169205 43 H 4.155826 2.792451 2.085175 5.146334 12.506306 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612950 1.517824 0.000000 15 C 4.648304 4.115888 2.694934 1.576177 0.000000 16 C 5.027088 5.030198 3.891595 2.589793 1.477063 17 C 5.737485 5.718923 4.986139 3.826822 2.449091 18 C 6.304461 5.854510 5.307241 4.375572 2.812551 19 C 5.799496 4.950692 4.520049 3.903508 2.440593 20 C 4.869298 3.899463 3.187469 2.689088 1.467801 21 C 5.471858 4.787251 2.599106 1.467586 1.586036 22 C 6.607365 6.172976 3.887436 2.619801 2.679882 23 C 8.505731 8.405351 6.089170 4.793031 4.887759 24 C 8.792854 8.377000 6.049968 4.835029 4.714245 25 C 10.190601 9.648031 7.335082 6.190037 5.939852 26 C 11.280839 10.866061 8.499036 7.333470 7.180813 27 C 12.570756 12.058860 9.709661 8.584826 8.346721 28 C 12.874732 12.167456 9.904960 8.852591 8.465656 29 C 11.940608 11.100748 8.933443 7.939702 7.450653 30 C 10.577309 9.797477 7.604973 6.570282 6.121341 31 C 14.269990 13.503944 11.266838 10.247657 9.819882 32 H 1.080236 3.137226 4.463162 4.871250 5.415295 33 H 3.151148 1.079554 2.875934 4.062161 4.426034 34 H 5.111412 5.455375 4.160073 2.758439 2.217992 35 H 7.357943 6.902362 6.352154 5.383921 3.811579 36 H 5.944013 4.883080 2.756832 2.175856 2.211829 37 H 9.280395 9.329739 7.031202 5.733945 5.865828 38 H 11.217000 10.979265 8.583646 7.387447 7.379612 39 H 13.424741 12.994874 10.614519 9.476350 9.296445 40 H 12.362275 11.380572 9.328228 8.420024 7.829791 41 H 9.898655 8.991815 6.910741 5.949469 5.391922 42 H 4.146411 2.666620 1.086123 2.177527 2.913914 43 H 3.904324 3.175796 1.092841 2.119792 3.566065 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781827 2.387768 1.353004 0.000000 20 C 2.439716 2.728370 2.347079 1.338353 0.000000 21 C 2.639226 3.739877 4.070966 3.655333 2.644568 22 C 3.098710 4.144581 4.660766 4.595725 3.858133 23 C 4.749011 5.604981 6.334490 6.635166 6.124400 24 C 4.811401 5.542665 5.966603 6.145822 5.721626 25 C 6.043964 6.588929 6.820166 7.023070 6.761757 26 C 7.161137 7.706975 8.047609 8.346250 8.090304 27 C 8.347433 8.780926 8.986861 9.287715 9.134582 28 C 8.575603 8.889848 8.868621 9.090878 9.046426 29 C 7.677633 7.950262 7.780246 7.900447 7.887829 30 C 6.370760 6.749006 6.679519 6.776611 6.657966 31 C 9.930864 10.168241 10.061444 10.287602 10.318187 32 H 5.552591 6.185636 6.878994 6.532086 5.709922 33 H 5.514333 6.117261 6.007296 4.923633 3.922205 34 H 1.082048 2.112145 3.396918 3.863784 3.430029 35 H 3.309499 2.182003 1.088730 2.160649 3.326698 36 H 3.478095 4.393591 4.389305 3.711916 2.709435 37 H 5.579435 6.380672 7.197253 7.603374 7.135739 38 H 7.264131 7.900849 8.421270 8.772868 8.435981 39 H 9.232933 9.676667 9.953500 10.304649 10.143021 40 H 8.135363 8.303540 7.946635 7.991625 8.076170 41 H 5.778314 6.116249 5.891943 5.864625 5.767116 42 H 4.308443 5.250512 5.277286 4.279115 2.972927 43 H 4.677029 5.874032 6.294269 5.557451 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889247 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539610 1.475930 0.000000 26 C 6.093737 4.721155 3.028610 2.508383 1.400587 27 C 7.279504 5.973870 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794514 29 C 6.492414 5.521795 4.950471 3.765377 2.422025 30 C 5.132770 4.136953 3.768391 2.486258 1.400036 31 C 8.829586 7.727411 6.620470 5.705550 4.229765 32 H 6.297055 7.320487 9.048924 9.455298 10.881073 33 H 5.004241 6.457195 8.793363 8.604246 9.780489 34 H 2.955122 3.066155 4.302763 4.668348 5.993442 35 H 4.916749 5.316825 6.744157 6.290514 6.954558 36 H 1.085129 2.129933 4.480062 3.913369 4.952056 37 H 4.931858 3.482863 1.080094 2.211295 2.943436 38 H 6.288319 4.840449 2.737642 2.738092 2.162679 39 H 8.220295 6.865257 5.071065 4.653253 3.404501 40 H 6.953423 6.157559 5.889796 4.632796 3.404734 41 H 4.484232 3.744111 4.035089 2.678957 2.147580 42 H 2.758801 4.154201 6.486342 6.218791 7.371939 43 H 3.081955 4.118637 6.094780 6.157262 7.448083 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914075 13.229639 13.601021 12.716249 11.343646 33 H 11.051750 12.176313 12.170683 11.035429 9.787382 34 H 6.966147 8.225451 8.627751 7.874568 6.549008 35 H 8.135608 8.953965 8.743198 7.664237 6.696414 36 H 6.254276 7.324230 7.326282 6.256822 4.969234 37 H 2.922788 4.252807 5.282605 5.303616 4.304191 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612766 9.734911 9.782072 8.715188 7.447381 43 H 8.515120 9.743148 10.027327 9.145519 7.828111 31 32 33 34 35 31 C 0.000000 32 H 15.008782 0.000000 33 H 13.459419 4.166778 0.000000 34 H 10.014500 5.505072 6.080304 0.000000 35 H 9.845702 7.895469 7.002147 4.191046 0.000000 36 H 8.644332 6.866968 4.866067 3.964627 5.170735 37 H 6.622291 9.745369 9.771674 5.007317 7.547340 38 H 4.583020 11.782024 11.258142 6.909655 8.579233 39 H 2.675574 14.046867 13.148587 9.030526 9.907939 40 H 2.676266 13.178801 11.221713 8.456135 7.752683 41 H 4.596074 10.709186 8.915591 6.112029 5.939296 42 H 11.090698 5.195539 2.573252 4.784618 6.269200 43 H 11.391898 4.810915 3.530571 4.754609 7.325199 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591052 2.279943 0.000000 39 H 8.313210 4.706318 2.453945 0.000000 40 H 6.588374 6.321216 4.956457 4.302970 0.000000 41 H 4.192258 4.776101 4.296115 4.955309 2.475528 42 H 2.492067 7.491973 8.824306 10.689310 8.994951 43 H 3.226166 6.971180 8.516670 10.593765 9.603700 41 42 43 41 H 0.000000 42 H 6.655161 0.000000 43 H 7.230196 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257176 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7250255549 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6908818992 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000001 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2424. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 3448 2680. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2424. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2150 374. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001340 -0.000000277 -0.000000126 2 9 -0.000000200 -0.000001745 -0.000000022 3 9 -0.000001170 0.000001177 0.000000245 4 8 0.000001151 0.000000665 -0.000000110 5 1 0.000001283 0.000000769 -0.000000076 6 7 0.000000025 0.000002100 0.000000021 7 7 0.000001136 0.000001399 -0.000000041 8 7 0.000000399 0.000001767 0.000000046 9 7 -0.000000009 -0.000000099 -0.000000030 10 7 -0.000001185 -0.000001887 0.000000098 11 6 0.000000738 0.000001615 -0.000000039 12 6 -0.000000254 0.000002123 0.000000042 13 6 0.000000324 0.000001735 -0.000000053 14 6 0.000000391 0.000000802 0.000000078 15 6 -0.000000287 0.000000449 -0.000000177 16 6 0.000000122 -0.000000560 0.000000099 17 6 -0.000000515 -0.000000899 0.000000038 18 6 -0.000001284 -0.000001171 0.000000033 19 6 -0.000001354 0.000000081 0.000000068 20 6 -0.000001157 0.000000198 0.000000146 21 6 0.000000107 0.000000529 0.000000013 22 6 0.000000421 0.000000042 0.000000013 23 6 0.000001244 -0.000000750 -0.000000127 24 6 0.000000478 -0.000000567 -0.000000055 25 6 0.000000138 -0.000000863 -0.000000029 26 6 0.000000616 -0.000001242 -0.000000035 27 6 0.000000289 -0.000001399 -0.000000001 28 6 -0.000000562 -0.000001387 0.000000080 29 6 -0.000001056 -0.000001112 0.000000112 30 6 -0.000000676 -0.000000760 0.000000050 31 6 -0.000000773 -0.000001831 -0.000000160 32 1 0.000001157 0.000001438 -0.000000071 33 1 -0.000000704 0.000002424 0.000000100 34 1 0.000000637 -0.000000639 -0.000000021 35 1 -0.000001676 -0.000001371 0.000000007 36 1 -0.000000433 0.000000918 0.000000041 37 1 0.000001646 -0.000001060 -0.000000149 38 1 0.000001245 -0.000001292 -0.000000111 39 1 0.000000657 -0.000001771 -0.000000090 40 1 -0.000001635 -0.000001015 0.000000082 41 1 -0.000001030 -0.000000517 0.000000050 42 1 -0.000000295 0.000001924 0.000000062 43 1 0.000000712 0.000002058 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002424 RMS 0.000000904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000446 RMS 0.000000081 Search for a local minimum. Step number 184 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= 3.37D-11 DEPred=-1.92D-11 R=-1.75D+00 Trust test=-1.75D+00 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.32210782D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43607 0.56393 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86827 -0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 0.00000 -0.00000 2.05248 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97854 -0.00000 0.00000 0.00000 0.00000 2.97855 R22 2.77334 0.00000 -0.00000 -0.00000 -0.00000 2.77334 R23 2.79124 -0.00000 -0.00000 0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 0.00000 0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 -0.00000 0.00000 2.05740 R31 2.52912 -0.00000 0.00000 -0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 0.00000 -0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 0.00000 0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 -0.00000 0.00000 1.86615 A3 1.79420 -0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 0.00000 -0.00000 2.09533 A7 2.27728 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 -0.00000 0.00000 0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 -0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92440 -0.00000 -0.00000 0.00000 0.00000 1.92440 A16 1.89002 0.00000 0.00000 -0.00000 0.00000 1.89002 A17 1.90531 0.00000 -0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 0.00000 -0.00000 0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 -0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 -0.00000 0.00000 0.00000 2.00475 A23 2.00804 -0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 0.00000 -0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 0.00000 0.00000 2.16552 A28 1.95271 0.00000 0.00000 -0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 -0.00001 -0.00000 2.07615 A30 2.09336 -0.00000 -0.00000 0.00001 0.00001 2.09336 A31 2.09810 -0.00000 -0.00000 0.00000 0.00000 2.09810 A32 2.08312 0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 0.00000 -0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 -0.00000 0.00000 -0.00000 2.11886 A41 2.05895 -0.00000 -0.00000 0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 -0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 0.00000 0.00000 2.02696 A46 2.12946 0.00000 -0.00000 -0.00001 -0.00001 2.12945 A47 1.92664 -0.00000 -0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24897 A55 1.99704 -0.00000 -0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 -0.00000 0.00000 0.00000 0.00000 2.07706 A61 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 0.00000 0.00000 2.09908 A66 2.09549 0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00666 D2 3.13245 -0.00000 -0.00000 -0.00001 -0.00001 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00768 D4 3.12291 0.00000 -0.00000 -0.00001 -0.00001 3.12291 D5 -0.84934 0.00000 0.00000 0.00000 0.00001 -0.84933 D6 1.68032 -0.00000 0.00000 0.00000 0.00001 1.68033 D7 2.90251 0.00000 0.00000 0.00000 0.00001 2.90252 D8 -0.00796 0.00000 -0.00000 0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11802 -0.00000 -0.00000 0.00000 0.00000 3.11802 D14 0.00550 0.00000 -0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 -0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 -0.00000 0.00000 0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 0.00000 0.00000 3.13527 D18 -3.11981 0.00000 0.00000 -0.00000 -0.00000 -3.11981 D19 0.01966 0.00000 0.00000 -0.00000 -0.00000 0.01966 D20 -0.84166 -0.00000 -0.00001 0.00000 -0.00000 -0.84166 D21 -2.99532 0.00000 -0.00001 0.00001 -0.00000 -2.99532 D22 1.21493 -0.00000 -0.00001 0.00001 -0.00000 1.21493 D23 2.27162 -0.00000 -0.00001 0.00001 0.00000 2.27162 D24 0.11797 -0.00000 -0.00001 0.00001 0.00000 0.11797 D25 -1.95498 -0.00000 -0.00001 0.00001 0.00000 -1.95498 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 0.00001 0.00001 -3.13042 D28 -0.00254 -0.00000 -0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 -0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17677 0.00000 -0.00000 -0.00001 -0.00001 1.17677 D31 -1.31006 0.00000 0.00000 -0.00001 -0.00001 -1.31007 D32 -2.61582 0.00000 0.00000 -0.00001 -0.00000 -2.61582 D33 -2.99542 -0.00000 0.00000 -0.00001 -0.00001 -2.99543 D34 0.80093 -0.00000 0.00000 -0.00001 -0.00001 0.80092 D35 -0.50483 0.00000 0.00000 -0.00001 -0.00000 -0.50483 D36 -0.89807 -0.00000 0.00000 -0.00001 -0.00001 -0.89807 D37 2.89828 -0.00000 0.00000 -0.00001 -0.00001 2.89828 D38 1.59253 0.00000 0.00000 -0.00001 -0.00000 1.59252 D39 -0.03306 -0.00000 -0.00000 0.00001 0.00001 -0.03306 D40 -2.58384 -0.00000 -0.00000 0.00001 0.00001 -2.58383 D41 2.44362 -0.00000 -0.00000 0.00001 0.00001 2.44363 D42 -0.10715 -0.00000 -0.00000 0.00001 0.00001 -0.10714 D43 0.08074 0.00000 0.00000 -0.00001 -0.00001 0.08073 D44 2.67714 0.00000 0.00000 -0.00001 -0.00000 2.67714 D45 -2.39860 -0.00000 -0.00000 -0.00001 -0.00001 -2.39861 D46 0.19780 -0.00000 -0.00000 -0.00001 -0.00001 0.19780 D47 -2.87881 0.00000 0.00001 0.00000 0.00001 -2.87880 D48 0.27919 0.00000 0.00001 0.00000 0.00001 0.27920 D49 -0.25761 0.00000 0.00001 0.00000 0.00001 -0.25760 D50 2.90039 0.00000 0.00001 0.00000 0.00001 2.90040 D51 2.30480 0.00000 0.00001 0.00000 0.00001 2.30481 D52 -0.82039 0.00000 0.00001 0.00000 0.00001 -0.82038 D53 0.02714 -0.00000 -0.00001 0.00000 -0.00001 0.02713 D54 3.06912 -0.00000 -0.00001 -0.00000 -0.00001 3.06911 D55 -2.54456 -0.00000 -0.00001 0.00000 -0.00001 -2.54456 D56 0.49743 -0.00000 -0.00001 -0.00000 -0.00001 0.49742 D57 1.18262 -0.00000 -0.00001 0.00000 -0.00001 1.18261 D58 -2.05858 -0.00000 -0.00001 -0.00000 -0.00001 -2.05859 D59 -0.23421 0.00000 -0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57214 0.00000 -0.00000 0.00000 -0.00000 -2.57215 D61 2.28111 0.00000 -0.00000 0.00000 0.00000 2.28111 D62 -0.05683 0.00000 0.00000 0.00000 0.00000 -0.05682 D63 3.12940 -0.00000 -0.00000 0.00000 -0.00000 3.12939 D64 -0.20668 0.00000 -0.00000 0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 -0.00000 -0.00000 -2.84724 D68 0.46482 -0.00000 -0.00000 0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 -0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 -0.00000 0.00000 2.70798 D73 2.79024 0.00000 0.00001 -0.00000 0.00000 2.79024 D74 -0.24872 0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05478 0.00000 0.00000 0.00005 0.00006 -0.05473 D76 3.07014 0.00000 0.00000 0.00005 0.00005 3.07019 D77 1.28102 0.00000 0.00000 0.00005 0.00005 1.28108 D78 -1.87723 0.00000 0.00000 0.00005 0.00005 -1.87718 D79 -2.67222 0.00000 0.00000 0.00005 0.00005 -2.67217 D80 0.45271 0.00000 0.00000 0.00005 0.00005 0.45275 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 -0.00000 -0.00001 -0.00001 3.13898 D83 -3.12192 0.00000 0.00000 0.00001 0.00001 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00001 0.00956 D85 -2.95257 0.00000 0.00000 0.00006 0.00006 -2.95251 D86 0.18959 0.00000 0.00000 0.00006 0.00006 0.18965 D87 0.19956 0.00000 0.00000 0.00006 0.00006 0.19962 D88 -2.94146 0.00000 0.00000 0.00006 0.00006 -2.94140 D89 -3.13207 -0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00001 0.02179 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00001 0.00001 -3.12037 D93 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 -0.00000 0.00000 0.00000 -3.14019 D99 3.12471 0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000370 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-4.301776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721865 5.243736 7.310641 2 9 0 -1.084177 8.017502 3.886687 3 9 0 3.938004 9.708403 4.055856 4 8 0 3.114087 5.633786 4.849443 5 1 0 3.284116 5.418556 3.910697 6 7 0 5.213016 7.482194 0.928315 7 7 0 4.354729 6.046532 2.436308 8 7 0 4.959634 7.083853 3.063263 9 7 0 2.065445 7.505608 8.473203 10 7 0 -0.534452 9.408745 15.376953 11 6 0 4.530748 6.334515 1.159205 12 6 0 5.460297 7.926962 2.149595 13 6 0 4.959980 7.156826 4.514371 14 6 0 3.561070 6.918528 5.052941 15 6 0 2.448763 8.030812 4.953244 16 6 0 1.090574 7.559657 4.614055 17 6 0 0.150196 8.435736 4.211169 18 6 0 0.392218 9.854544 4.357367 19 6 0 1.681729 10.263500 4.334162 20 6 0 2.691184 9.395241 4.469506 21 6 0 3.116237 7.540158 6.305740 22 6 0 2.335016 6.873577 7.367702 23 6 0 1.062646 5.467356 8.877217 24 6 0 1.343740 6.721191 9.345027 25 6 0 0.941889 7.282059 10.649753 26 6 0 0.408233 6.470592 11.658899 27 6 0 0.024762 7.012434 12.875019 28 6 0 0.177349 8.385453 13.100734 29 6 0 0.716018 9.205965 12.103635 30 6 0 1.093887 8.652890 10.890209 31 6 0 -0.216233 8.951390 14.359605 32 1 0 4.154031 5.693295 0.375731 33 1 0 5.983942 8.833264 2.413882 34 1 0 0.855409 6.507593 4.707256 35 1 0 -0.445331 10.491075 4.637854 36 1 0 3.761086 8.313000 6.711189 37 1 0 0.503714 4.675685 9.354140 38 1 0 0.298437 5.402891 11.505249 39 1 0 -0.386146 6.376947 13.651040 40 1 0 0.834835 10.268841 12.280668 41 1 0 1.511430 9.282087 10.113462 42 1 0 5.357492 8.124331 4.806914 43 1 0 5.603530 6.368688 4.913098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224089 0.000000 3 F 5.952995 5.301893 0.000000 4 O 2.854455 4.922847 4.232153 0.000000 5 H 3.745773 5.083019 4.341823 0.977998 0.000000 6 N 7.611367 6.978048 4.045142 4.816364 4.107780 7 N 5.597819 5.964061 4.025654 2.744590 1.927275 8 N 5.648840 6.170687 2.986173 2.949436 2.509724 9 N 2.566254 5.587333 5.279369 4.211294 5.163081 10 N 9.354339 11.587233 12.176202 11.763954 12.727062 11 C 6.849802 6.465214 4.486095 4.014450 3.156545 12 C 6.914620 6.771693 3.020718 4.248827 3.758902 13 C 4.686622 6.137311 2.786613 2.416453 2.488880 14 C 3.359288 4.913880 2.986580 1.375415 1.905608 15 C 3.722028 3.690446 2.416082 2.489812 2.934042 16 C 3.610207 2.338424 3.610617 2.803389 3.144941 17 C 4.718657 1.343088 3.998912 4.128312 4.360632 18 C 5.634655 2.403332 3.561582 5.046336 5.314187 19 C 5.836014 3.590957 2.340164 4.873542 5.120590 20 C 5.123145 4.060935 1.350459 3.804174 4.059293 21 C 2.868388 4.870642 3.230877 2.398970 3.203999 22 C 1.742294 5.011678 4.644797 2.913016 3.868949 23 C 1.714274 6.001457 7.035601 4.523170 5.440922 24 C 2.542553 6.112993 6.605223 4.952459 5.915561 25 C 3.989084 7.098231 7.638281 6.409277 7.373842 26 C 4.705120 8.063964 8.986043 7.374997 8.331394 27 C 6.080358 9.112081 10.017952 8.709447 9.670725 28 C 6.766172 9.307282 9.884460 9.180408 10.144519 29 C 6.299506 8.495374 8.683340 8.434127 9.384233 30 C 4.982970 7.361861 7.477398 7.048903 7.998225 31 C 8.197000 10.550236 11.135439 10.608520 11.572080 32 H 7.362778 6.720682 5.450786 4.593378 3.650782 33 H 7.418104 7.265874 2.765467 4.940110 4.603232 34 H 3.020876 2.591361 4.491314 2.425981 2.778332 35 H 6.274957 2.662882 4.490537 6.025569 6.337821 36 H 3.733382 5.616200 3.004870 3.326093 4.055622 37 H 2.445907 6.601680 8.074306 5.293798 6.157399 38 H 4.432405 8.172534 9.342235 7.230557 8.160377 39 H 6.777059 9.925787 11.039222 9.501159 10.452924 40 H 7.123178 8.900003 8.808591 9.049962 9.979011 41 H 4.920200 6.863606 6.539465 6.602159 7.519547 42 H 5.271078 6.507944 2.255730 3.352236 3.524672 43 H 4.699048 6.964017 3.829169 2.596432 2.699489 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175150 6.619201 6.149931 0.000000 10 N 15.668699 14.236182 13.682729 7.618607 0.000000 11 C 1.354979 1.320950 2.090666 7.806647 15.402971 12 C 1.323061 2.200113 1.340256 7.189616 14.597798 13 C 3.609666 2.432576 1.452942 4.916536 12.379645 14 C 4.478747 2.870024 2.437648 3.778856 11.382430 15 C 4.913464 3.728946 3.282260 3.579509 10.929410 16 C 5.530390 4.205572 4.195351 3.980743 11.040825 17 C 6.108889 5.151361 5.126009 4.764268 11.228990 18 C 6.373895 5.821762 5.496610 5.025664 11.067463 19 C 5.639632 5.341310 4.740253 4.988473 11.295366 20 C 4.749676 4.256187 3.530709 4.471225 11.374415 21 C 5.772049 4.328659 3.757657 2.408994 9.955202 22 C 7.079478 5.392763 5.045893 1.301639 8.877445 23 C 9.190766 7.256622 7.183428 2.307229 7.767357 24 C 9.294700 7.566479 7.257187 1.377042 6.865471 25 C 10.620213 8.979682 8.586990 2.459619 5.389694 26 C 11.800624 10.040461 9.745579 3.737148 4.831700 27 C 13.033127 11.342322 10.983106 4.876843 3.509231 28 C 13.203848 11.689784 11.194429 5.074749 2.595180 29 C 12.168901 10.801826 10.209797 4.229918 3.509901 30 C 10.843296 9.428394 8.869439 2.846418 4.832565 31 C 14.561415 13.095682 12.565215 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556618 16.150018 33 H 2.150959 3.228113 2.128696 7.337074 14.521084 34 H 5.849699 4.197026 4.458638 4.079531 11.144094 35 H 7.404792 6.902271 6.580437 5.470550 10.793870 36 H 6.019965 4.874823 4.031711 2.575222 9.733846 37 H 10.052290 8.035293 8.076486 3.350152 7.730066 38 H 11.846862 9.955575 9.788745 4.091094 5.632998 39 H 13.944171 12.180118 11.881839 5.839021 3.491786 40 H 12.482379 11.275148 10.588610 4.862782 3.493092 41 H 10.065201 8.802946 8.150316 2.480577 5.648541 42 H 3.934049 3.307953 2.069107 4.966092 12.169242 43 H 4.155826 2.792450 2.085175 5.146356 12.506360 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054938 3.612951 1.517825 0.000000 15 C 4.648313 4.115892 2.694934 1.576180 0.000000 16 C 5.027103 5.030205 3.891595 2.589792 1.477063 17 C 5.737495 5.718926 4.986137 3.826821 2.449091 18 C 6.304465 5.854508 5.307239 4.375573 2.812552 19 C 5.799499 4.950689 4.520047 3.903512 2.440594 20 C 4.869306 3.899464 3.187468 2.689090 1.467800 21 C 5.471859 4.787252 2.599103 1.467586 1.586036 22 C 6.607365 6.172977 3.887437 2.619800 2.679877 23 C 8.505728 8.405349 6.089166 4.793028 4.887760 24 C 8.792850 8.377002 6.049975 4.835028 4.714228 25 C 10.190596 9.648036 7.335097 6.190038 5.939825 26 C 11.280835 10.866059 8.499036 7.333466 7.180799 27 C 12.570751 12.058861 9.709669 8.584824 8.346700 28 C 12.874725 12.167465 9.904984 8.852594 8.465618 29 C 11.940601 11.100763 8.933483 7.939709 7.450603 30 C 10.577302 9.797491 7.605010 6.570289 6.121292 31 C 14.269983 13.503954 11.266866 10.247660 9.819842 32 H 1.080236 3.137226 4.463162 4.871251 5.415306 33 H 3.151148 1.079554 2.875934 4.062161 4.426034 34 H 5.111433 5.455386 4.160074 2.758436 2.217991 35 H 7.357945 6.902359 6.352153 5.383924 3.811581 36 H 5.944015 4.883082 2.756828 2.175856 2.211830 37 H 9.280392 9.329737 7.031197 5.733942 5.865832 38 H 11.216997 10.979254 8.583627 7.387437 7.379611 39 H 13.424738 12.994871 10.614518 9.476346 9.296431 40 H 12.362267 11.380595 9.328281 8.420035 7.829731 41 H 9.898646 8.991835 6.910792 5.949480 5.391858 42 H 4.146411 2.666621 1.086123 2.177527 2.913908 43 H 3.904323 3.175796 1.092841 2.119793 3.566065 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781828 2.387769 1.353005 0.000000 20 C 2.439716 2.728371 2.347079 1.338353 0.000000 21 C 2.639221 3.739877 4.070973 3.655342 2.644572 22 C 3.098696 4.144572 4.660767 4.595730 3.858133 23 C 4.749006 5.604984 6.334504 6.635180 6.124405 24 C 4.811363 5.542626 5.966578 6.145808 5.721613 25 C 6.043907 6.588862 6.820113 7.023036 6.761732 26 C 7.161109 7.706949 8.047594 8.346240 8.090291 27 C 8.347391 8.780878 8.986824 9.287691 9.134562 28 C 8.575526 8.889748 8.868533 9.090820 9.046388 29 C 7.677527 7.950121 7.780114 7.900360 7.887777 30 C 6.370657 6.748872 6.679396 6.776531 6.657917 31 C 9.930780 10.168132 10.061345 10.287536 10.318145 32 H 5.552609 6.185649 6.879000 6.532091 5.709931 33 H 5.514335 6.117260 6.007290 4.923626 3.922202 34 H 1.082048 2.112146 3.396917 3.863785 3.430030 35 H 3.309498 2.182002 1.088730 2.160649 3.326698 36 H 3.478093 4.393596 4.389317 3.711931 2.709443 37 H 5.579436 6.380682 7.197274 7.603392 7.135747 38 H 7.264137 7.900869 8.421297 8.772885 8.435982 39 H 9.232908 9.676643 9.953486 10.304640 10.143008 40 H 8.135234 8.303362 7.946462 7.991509 8.076104 41 H 5.778180 6.116071 5.891772 5.864511 5.767050 42 H 4.308438 5.250506 5.277279 4.279109 2.972921 43 H 4.677030 5.874031 6.294268 5.557450 4.223572 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.889246 2.423843 0.000000 24 C 3.612439 2.217129 1.367465 0.000000 25 C 4.864653 3.588804 2.539609 1.475930 0.000000 26 C 6.093732 4.721150 3.028613 2.508382 1.400587 27 C 7.279501 5.973867 4.409863 3.779600 2.421906 28 C 7.451411 6.309433 5.209332 4.270313 2.794514 29 C 6.492422 5.521797 4.950467 3.765376 2.422025 30 C 5.132779 4.136956 3.768386 2.486257 1.400035 31 C 8.829590 7.727411 6.620468 5.705550 4.229765 32 H 6.297057 7.320487 9.048921 9.455293 10.881063 33 H 5.004240 6.457196 8.793361 8.604249 9.780497 34 H 2.955112 3.066130 4.302745 4.668298 5.993375 35 H 4.916759 5.316831 6.744179 6.290491 6.954501 36 H 1.085129 2.129935 4.480061 3.913376 4.952069 37 H 4.931858 3.482862 1.080094 2.211294 2.943433 38 H 6.288307 4.840441 2.737650 2.738090 2.162679 39 H 8.220290 6.865252 5.071069 4.653252 3.404501 40 H 6.953435 6.157564 5.889791 4.632796 3.404734 41 H 4.484246 3.744117 4.035082 2.678956 2.147580 42 H 2.758798 4.154201 6.486339 6.218800 7.371957 43 H 3.081951 4.118638 6.094774 6.157277 7.448111 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914070 13.229633 13.601007 12.716230 11.343628 33 H 11.051747 12.176315 12.170698 11.035454 9.787405 34 H 6.966110 8.225399 8.627665 7.874456 6.548898 35 H 8.135597 8.953928 8.743095 7.664080 6.696272 36 H 6.254272 7.324232 7.326302 6.256859 4.969273 37 H 2.922794 4.252809 5.282600 5.303606 4.304180 38 H 1.084274 2.131150 3.384658 3.872443 3.401986 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612765 9.734919 9.782102 8.715237 7.447428 43 H 8.515124 9.743164 10.027371 9.145586 7.828174 31 32 33 34 35 31 C 0.000000 32 H 15.008767 0.000000 33 H 13.459436 4.166778 0.000000 34 H 10.014409 5.505097 6.080310 0.000000 35 H 9.845585 7.895474 7.002139 4.191046 0.000000 36 H 8.644354 6.866971 4.866068 3.964619 5.170751 37 H 6.622284 9.745366 9.771671 5.007305 7.547370 38 H 4.583020 11.782025 11.258126 6.909653 8.579273 39 H 2.675573 14.046864 13.148583 9.030492 9.907930 40 H 2.676266 13.178778 11.221749 8.456002 7.752472 41 H 4.596075 10.709163 8.915624 6.111894 5.939095 42 H 11.090732 5.195540 2.573252 4.784614 6.269196 43 H 11.391948 4.810915 3.530571 4.754611 7.325200 36 37 38 39 40 36 H 0.000000 37 H 5.552091 0.000000 38 H 6.591031 2.279965 0.000000 39 H 8.313203 4.706325 2.453947 0.000000 40 H 6.588425 6.321202 4.956457 4.302970 0.000000 41 H 4.192319 4.776087 4.296114 4.955309 2.475529 42 H 2.492063 7.491968 8.824284 10.689307 8.995018 43 H 3.226157 6.971172 8.516645 10.593768 9.603787 41 42 43 41 H 0.000000 42 H 6.655227 0.000000 43 H 7.230281 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257194 0.0643492 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7262040985 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6920604189 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000012 0.000024 -0.000015 Rot= 1.000000 -0.000001 0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 400. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1700 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1744. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2491 2279. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001544 -0.000000096 0.000000081 2 9 -0.000000333 -0.000001783 -0.000000037 3 9 -0.000001380 0.000001142 0.000000258 4 8 0.000000827 0.000000352 -0.000000036 5 1 0.000001277 0.000000679 -0.000000150 6 7 0.000000122 0.000001844 -0.000000071 7 7 0.000000800 0.000001556 0.000000034 8 7 0.000000438 0.000001631 -0.000000192 9 7 0.000000134 -0.000000170 0.000000014 10 7 -0.000001090 -0.000002005 0.000000046 11 6 0.000000916 0.000001670 -0.000000176 12 6 -0.000000315 0.000002338 0.000000361 13 6 0.000000408 0.000001487 0.000000156 14 6 0.000001112 0.000001940 0.000000041 15 6 -0.000000729 -0.000000382 -0.000000017 16 6 0.000000222 -0.000000572 -0.000000068 17 6 -0.000000341 -0.000000733 0.000000006 18 6 -0.000001525 -0.000001167 0.000000124 19 6 -0.000001194 -0.000000206 0.000000230 20 6 -0.000000788 0.000000671 -0.000000272 21 6 -0.000000302 0.000000392 0.000000339 22 6 0.000000512 0.000000175 -0.000000399 23 6 0.000000792 -0.000000689 -0.000000018 24 6 0.000000615 -0.000000731 -0.000000020 25 6 0.000000182 -0.000000943 0.000000006 26 6 0.000000497 -0.000001233 0.000000037 27 6 0.000000302 -0.000001653 -0.000000169 28 6 -0.000000489 -0.000001440 0.000000036 29 6 -0.000000972 -0.000001061 0.000000019 30 6 -0.000000623 -0.000000665 0.000000064 31 6 -0.000000935 -0.000001561 -0.000000020 32 1 0.000001162 0.000001450 -0.000000059 33 1 -0.000000680 0.000002402 0.000000030 34 1 0.000000630 -0.000000637 -0.000000047 35 1 -0.000001652 -0.000001331 0.000000094 36 1 -0.000000440 0.000001028 -0.000000091 37 1 0.000001671 -0.000001114 -0.000000151 38 1 0.000001169 -0.000001276 -0.000000118 39 1 0.000000609 -0.000001800 -0.000000098 40 1 -0.000001564 -0.000000988 0.000000089 41 1 -0.000001009 -0.000000501 0.000000124 42 1 -0.000000218 0.000001866 0.000000057 43 1 0.000000638 0.000002112 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002402 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000471 RMS 0.000000085 Search for a local minimum. Step number 185 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= 8.64D-12 DEPred=-4.30D-11 R=-2.01D-01 Trust test=-2.01D-01 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-8.95649393D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44706 0.55294 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 -0.00000 0.00000 0.00000 2.55200 R5 1.84815 0.00000 -0.00000 0.00000 -0.00000 1.84815 R6 2.59916 0.00000 0.00000 -0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 0.00000 -0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 0.00000 0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 -0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 -0.00000 0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 -0.00000 0.00001 0.00000 2.97855 R22 2.77334 0.00000 0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 -0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 -0.00000 0.00000 0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 0.00000 0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 -0.00000 0.00000 -0.00000 2.05060 R34 2.58413 -0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 -0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 -0.00000 0.00000 0.00000 1.86616 A3 1.79420 0.00000 0.00000 -0.00000 0.00000 1.79420 A4 1.79365 0.00000 -0.00000 0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 0.00000 0.00000 2.27729 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 -0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 -0.00000 0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 -0.00000 0.00000 2.14411 A15 1.92440 -0.00000 -0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 0.00000 0.00000 1.89002 A17 1.90531 0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 -0.00000 0.00000 2.11434 A25 2.11269 0.00000 0.00000 0.00001 0.00001 2.11269 A26 2.02454 0.00000 0.00000 -0.00000 -0.00000 2.02453 A27 2.16552 -0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 -0.00000 0.00000 0.00000 1.95272 A29 2.07615 0.00000 0.00000 0.00000 0.00001 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00001 2.09336 A31 2.09810 -0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 0.00001 0.00001 2.04220 A38 2.06090 0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 0.00000 -0.00000 -0.00000 2.16626 A40 2.11886 0.00000 0.00000 -0.00001 -0.00001 2.11885 A41 2.05895 0.00000 0.00000 -0.00000 -0.00000 2.05894 A42 2.11175 0.00000 0.00000 -0.00000 -0.00000 2.11174 A43 2.10810 -0.00000 -0.00000 0.00001 0.00001 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12945 A47 1.92664 0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 0.00000 -0.00000 0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24897 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 -0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 0.00000 0.00000 -0.00000 0.00000 2.08788 A60 2.07706 0.00000 -0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 -0.00000 0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00666 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00000 0.00001 3.13245 D3 -0.00768 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84933 -0.00000 -0.00000 0.00001 0.00001 -0.84932 D6 1.68033 0.00000 -0.00000 0.00001 0.00001 1.68033 D7 2.90252 -0.00000 -0.00000 0.00001 0.00000 2.90252 D8 -0.00796 0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00073 D13 3.11802 0.00000 -0.00000 -0.00001 -0.00001 3.11801 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 -0.00001 -0.00001 -0.00421 D17 3.13527 -0.00000 -0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 0.00001 0.00001 -3.11981 D19 0.01966 0.00000 0.00000 0.00001 0.00001 0.01967 D20 -0.84166 -0.00000 0.00000 -0.00003 -0.00003 -0.84169 D21 -2.99532 -0.00000 0.00000 -0.00003 -0.00003 -2.99534 D22 1.21493 -0.00000 0.00000 -0.00003 -0.00003 1.21490 D23 2.27162 -0.00000 -0.00000 -0.00004 -0.00004 2.27158 D24 0.11797 -0.00000 -0.00000 -0.00004 -0.00004 0.11792 D25 -1.95498 -0.00000 -0.00000 -0.00004 -0.00004 -1.95502 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13482 D30 1.17677 0.00000 0.00000 0.00000 0.00001 1.17677 D31 -1.31007 0.00000 0.00000 0.00001 0.00001 -1.31005 D32 -2.61582 0.00000 0.00000 0.00001 0.00001 -2.61581 D33 -2.99543 0.00000 0.00000 0.00000 0.00001 -2.99542 D34 0.80092 0.00000 0.00000 0.00001 0.00002 0.80094 D35 -0.50483 -0.00000 0.00000 0.00001 0.00001 -0.50482 D36 -0.89807 0.00000 0.00000 0.00000 0.00001 -0.89807 D37 2.89828 0.00000 0.00001 0.00001 0.00002 2.89829 D38 1.59252 -0.00000 0.00000 0.00001 0.00001 1.59253 D39 -0.03306 -0.00000 -0.00000 -0.00001 -0.00001 -0.03307 D40 -2.58383 -0.00000 -0.00001 -0.00000 -0.00001 -2.58384 D41 2.44363 -0.00000 -0.00000 -0.00001 -0.00002 2.44361 D42 -0.10714 -0.00000 -0.00001 -0.00001 -0.00002 -0.10716 D43 0.08073 0.00000 0.00000 0.00001 0.00001 0.08074 D44 2.67714 0.00000 0.00000 0.00001 0.00001 2.67714 D45 -2.39861 0.00000 0.00001 0.00000 0.00001 -2.39860 D46 0.19780 0.00000 0.00000 0.00000 0.00000 0.19780 D47 -2.87880 0.00000 -0.00000 0.00002 0.00002 -2.87878 D48 0.27920 0.00000 -0.00000 0.00002 0.00001 0.27921 D49 -0.25760 -0.00000 -0.00000 0.00002 0.00001 -0.25759 D50 2.90040 -0.00000 -0.00000 0.00001 0.00001 2.90041 D51 2.30481 -0.00000 -0.00001 0.00002 0.00002 2.30483 D52 -0.82038 -0.00000 -0.00001 0.00002 0.00001 -0.82036 D53 0.02713 0.00000 0.00001 -0.00003 -0.00003 0.02710 D54 3.06911 0.00000 0.00001 -0.00002 -0.00002 3.06909 D55 -2.54456 -0.00000 0.00000 -0.00003 -0.00003 -2.54459 D56 0.49742 0.00000 0.00000 -0.00002 -0.00001 0.49741 D57 1.18261 -0.00000 0.00000 -0.00004 -0.00004 1.18258 D58 -2.05859 0.00000 0.00001 -0.00003 -0.00002 -2.05861 D59 -0.23421 -0.00000 0.00000 -0.00001 -0.00001 -0.23422 D60 -2.57215 -0.00000 0.00000 -0.00001 -0.00001 -2.57215 D61 2.28111 -0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05682 -0.00000 -0.00000 0.00000 0.00000 -0.05682 D63 3.12939 0.00000 0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 0.00000 -0.00001 -0.00000 -0.20669 D65 -0.02878 -0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 -0.00000 0.00000 -0.00001 -0.00001 -2.84725 D68 0.46482 -0.00000 0.00000 -0.00001 -0.00001 0.46481 D69 0.48524 0.00000 0.00000 -0.00001 -0.00000 0.48524 D70 -2.48588 0.00000 0.00000 -0.00001 -0.00001 -2.48589 D71 -0.25182 0.00000 -0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 -0.00000 0.00001 0.00001 2.70799 D73 2.79024 0.00000 -0.00000 0.00002 0.00002 2.79026 D74 -0.24871 -0.00000 -0.00000 0.00001 0.00001 -0.24871 D75 -0.05473 -0.00000 -0.00003 -0.00001 -0.00004 -0.05477 D76 3.07019 -0.00000 -0.00003 -0.00001 -0.00004 3.07015 D77 1.28108 -0.00000 -0.00003 -0.00001 -0.00004 1.28104 D78 -1.87718 -0.00000 -0.00003 -0.00001 -0.00004 -1.87722 D79 -2.67217 -0.00000 -0.00003 -0.00001 -0.00004 -2.67221 D80 0.45275 -0.00000 -0.00003 -0.00001 -0.00004 0.45272 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95251 -0.00000 -0.00003 -0.00001 -0.00004 -2.95256 D86 0.18965 -0.00000 -0.00003 -0.00001 -0.00004 0.18961 D87 0.19962 -0.00000 -0.00003 -0.00001 -0.00004 0.19958 D88 -2.94140 -0.00000 -0.00003 -0.00001 -0.00004 -2.94144 D89 -3.13207 0.00000 -0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 -0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 -0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-4.518630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721812 5.243760 7.310628 2 9 0 -1.084162 8.017439 3.886573 3 9 0 3.937996 9.708420 4.055901 4 8 0 3.114099 5.633791 4.849461 5 1 0 3.284146 5.418549 3.910720 6 7 0 5.213003 7.482215 0.928337 7 7 0 4.354772 6.046525 2.436334 8 7 0 4.959642 7.083867 3.063285 9 7 0 2.065433 7.505615 8.473209 10 7 0 -0.534370 9.408725 15.377002 11 6 0 4.530777 6.334512 1.159229 12 6 0 5.460268 7.926995 2.149615 13 6 0 4.959980 7.156844 4.514393 14 6 0 3.561068 6.918539 5.052953 15 6 0 2.448746 8.030809 4.953229 16 6 0 1.090573 7.559633 4.614012 17 6 0 0.150196 8.435694 4.211085 18 6 0 0.392195 9.854507 4.357268 19 6 0 1.681701 10.263486 4.334102 20 6 0 2.691160 9.395238 4.469492 21 6 0 3.116208 7.540174 6.305740 22 6 0 2.334987 6.873591 7.367700 23 6 0 1.062602 5.467376 8.877208 24 6 0 1.343721 6.721200 9.345030 25 6 0 0.941889 7.282062 10.649765 26 6 0 0.408179 6.470603 11.658889 27 6 0 0.024728 7.012439 12.875018 28 6 0 0.177391 8.385444 13.100765 29 6 0 0.716113 9.205948 12.103688 30 6 0 1.093962 8.652879 10.890253 31 6 0 -0.216169 8.951375 14.359645 32 1 0 4.154081 5.693278 0.375758 33 1 0 5.983880 8.833317 2.413899 34 1 0 0.855417 6.507568 4.707222 35 1 0 -0.445374 10.491030 4.637713 36 1 0 3.761039 8.313031 6.711189 37 1 0 0.503663 4.675707 9.354126 38 1 0 0.298320 5.402911 11.505214 39 1 0 -0.386223 6.376957 13.651020 40 1 0 0.834989 10.268813 12.280746 41 1 0 1.511545 9.282071 10.113524 42 1 0 5.357486 8.124351 4.806937 43 1 0 5.603531 6.368709 4.913126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224073 0.000000 3 F 5.952975 5.301901 0.000000 4 O 2.854457 4.922837 4.232156 0.000000 5 H 3.745772 5.083003 4.341841 0.977998 0.000000 6 N 7.611356 6.977959 4.045156 4.816356 4.107775 7 N 5.597826 5.964034 4.025690 2.744595 1.927280 8 N 5.648845 6.170650 2.986189 2.949436 2.509724 9 N 2.566253 5.587409 5.279342 4.211291 5.163081 10 N 9.354340 11.587402 12.176173 11.763951 12.727064 11 C 6.849797 6.465152 4.486128 4.014449 3.156545 12 C 6.914612 6.771615 3.020714 4.248819 3.758896 13 C 4.686635 6.137299 2.786612 2.416452 2.488877 14 C 3.359292 4.913877 2.986574 1.375415 1.905610 15 C 3.722016 3.690443 2.416080 2.489811 2.934044 16 C 3.610189 2.338424 3.610622 2.803383 3.144936 17 C 4.718642 1.343088 3.998917 4.128305 4.360622 18 C 5.634643 2.403331 3.561583 5.046331 5.314179 19 C 5.836005 3.590961 2.340163 4.873544 5.120595 20 C 5.123130 4.060934 1.350459 3.804174 4.059299 21 C 2.868389 4.870653 3.230852 2.398968 3.203999 22 C 1.742294 5.011708 4.644772 2.913013 3.868948 23 C 1.714274 6.001487 7.035578 4.523171 5.440923 24 C 2.542552 6.113067 6.605197 4.952457 5.915561 25 C 3.989084 7.098339 7.638253 6.409276 7.373843 26 C 4.705120 8.064036 8.986017 7.374996 8.331394 27 C 6.080358 9.112178 10.017924 8.709445 9.670724 28 C 6.766173 9.307431 9.884432 9.180406 10.144521 29 C 6.299507 8.495559 8.683311 8.434124 9.384237 30 C 4.982971 7.362033 7.477370 7.048901 7.998229 31 C 8.197000 10.550397 11.135410 10.608517 11.572082 32 H 7.362773 6.720620 5.450827 4.593378 3.650784 33 H 7.418093 7.265786 2.765432 4.940099 4.603225 34 H 3.020856 2.591359 4.491321 2.425976 2.778327 35 H 6.274951 2.662877 4.490537 6.025567 6.337815 36 H 3.733389 5.616209 3.004826 3.326092 4.055622 37 H 2.445906 6.601704 8.074283 5.293799 6.157399 38 H 4.432404 8.172557 9.342211 7.230557 8.160376 39 H 6.777058 9.925861 11.039195 9.501157 10.452922 40 H 7.123180 8.900222 8.808562 9.049959 9.979016 41 H 4.920203 6.863811 6.539437 6.602157 7.519554 42 H 5.271091 6.507943 2.255722 3.352236 3.524671 43 H 4.699071 6.964004 3.829165 2.596427 2.699475 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175136 6.619205 6.149926 0.000000 10 N 15.668684 14.236186 13.682717 7.618606 0.000000 11 C 1.354978 1.320950 2.090667 7.806645 15.402972 12 C 1.323061 2.200114 1.340256 7.189597 14.597772 13 C 3.609666 2.432575 1.452942 4.916530 12.379625 14 C 4.478736 2.870030 2.437646 3.778853 11.382426 15 C 4.913433 3.728952 3.282253 3.579528 10.929441 16 C 5.530336 4.205564 4.195330 3.980788 11.040902 17 C 6.108810 5.151342 5.125977 4.764335 11.229119 18 C 6.373816 5.821746 5.496581 5.025733 11.067600 19 C 5.639574 5.341310 4.740237 4.988518 11.295451 20 C 4.749645 4.256197 3.530703 4.471238 11.374445 21 C 5.772034 4.328664 3.757655 2.408992 9.955199 22 C 7.079463 5.392768 5.045891 1.301639 8.877444 23 C 9.190754 7.256629 7.183429 2.307229 7.767359 24 C 9.294687 7.566485 7.257184 1.377042 6.865471 25 C 10.620200 8.979687 8.586984 2.459618 5.389694 26 C 11.800612 10.040466 9.745579 3.737151 4.831699 27 C 13.033114 11.342327 10.983103 4.876845 3.509231 28 C 13.203834 11.689788 11.194419 5.074749 2.595180 29 C 12.168885 10.801830 10.209782 4.229915 3.509901 30 C 10.843280 9.428399 8.869425 2.846414 4.832565 31 C 14.561400 13.095686 12.565203 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556619 16.150029 33 H 2.150959 3.228113 2.128696 7.337047 14.521044 34 H 5.849655 4.197020 4.458622 4.079570 11.144165 35 H 7.404706 6.902253 6.580409 5.470639 10.794055 36 H 6.019952 4.874828 4.031710 2.575212 9.733828 37 H 10.052278 8.035299 8.076488 3.350152 7.730071 38 H 11.846854 9.955583 9.788753 4.091101 5.632997 39 H 13.944160 12.180123 11.881839 5.839025 3.491787 40 H 12.482361 11.275152 10.588589 4.862776 3.493093 41 H 10.065184 8.802951 8.150297 2.480569 5.648540 42 H 3.934051 3.307954 2.069108 4.966085 12.169217 43 H 4.155833 2.792437 2.085174 5.146347 12.506327 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536848 0.000000 14 C 4.054936 3.612937 1.517825 0.000000 15 C 4.648301 4.115859 2.694937 1.576182 0.000000 16 C 5.027071 5.030153 3.891590 2.589791 1.477061 17 C 5.737445 5.718854 4.986128 3.826819 2.449090 18 C 6.304417 5.854434 5.307234 4.375573 2.812551 19 C 5.799473 4.950631 4.520049 3.903516 2.440599 20 C 4.869299 3.899426 3.187470 2.689090 1.467799 21 C 5.471855 4.787235 2.599108 1.467585 1.586038 22 C 6.607360 6.172962 3.887439 2.619800 2.679882 23 C 8.505725 8.405338 6.089172 4.793030 4.887760 24 C 8.792848 8.376986 6.049972 4.835028 4.714241 25 C 10.190595 9.648017 7.335088 6.190036 5.939846 26 C 11.280833 10.866047 8.499038 7.333468 7.180810 27 C 12.570750 12.058846 9.709665 8.584824 8.346717 28 C 12.874726 12.167442 9.904968 8.852590 8.465646 29 C 11.940602 11.100734 8.933456 7.939703 7.450640 30 C 10.577303 9.797463 7.604985 6.570283 6.121329 31 C 14.269983 13.503930 11.266847 10.247656 9.819871 32 H 1.080236 3.137226 4.463161 4.871251 5.415299 33 H 3.151148 1.079553 2.875936 4.062143 4.425990 34 H 5.111406 5.455344 4.160070 2.758437 2.217990 35 H 7.357891 6.902284 6.352154 5.383930 3.811584 36 H 5.944012 4.883068 2.756834 2.175854 2.211829 37 H 9.280389 9.329726 7.031203 5.733944 5.865830 38 H 11.216994 10.979250 8.583643 7.387443 7.379613 39 H 13.424735 12.994860 10.614521 9.476348 9.296442 40 H 12.362269 11.380559 9.328244 8.420026 7.829775 41 H 9.898649 8.991801 6.910757 5.949471 5.391906 42 H 4.146413 2.666622 1.086123 2.177527 2.913918 43 H 3.904319 3.175810 1.092841 2.119792 3.566069 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412487 1.446707 0.000000 19 C 2.781834 2.387773 1.353006 0.000000 20 C 2.439716 2.728369 2.347076 1.338355 0.000000 21 C 2.639227 3.739888 4.070986 3.655352 2.644568 22 C 3.098713 4.144599 4.660795 4.595747 3.858132 23 C 4.749017 5.605007 6.334526 6.635191 6.124400 24 C 4.811401 5.542687 5.966638 6.145845 5.721621 25 C 6.043961 6.588949 6.820202 7.023091 6.761748 26 C 7.161141 7.707005 8.047654 8.346276 8.090299 27 C 8.347434 8.780953 8.986904 9.287739 9.134575 28 C 8.575596 8.889864 8.868654 9.090895 9.046414 29 C 7.677618 7.950267 7.780268 7.900456 7.887813 30 C 6.370745 6.749011 6.679541 6.776621 6.657951 31 C 9.930855 10.168255 10.061476 10.287616 10.318173 32 H 5.552581 6.185602 6.878956 6.532071 5.709930 33 H 5.514275 6.117177 6.007201 4.923547 3.922145 34 H 1.082048 2.112146 3.396916 3.863791 3.430031 35 H 3.309499 2.181999 1.088730 2.160649 3.326696 36 H 3.478095 4.393604 4.389329 3.711935 2.709432 37 H 5.579442 6.380699 7.197290 7.603400 7.135739 38 H 7.264143 7.900888 8.421321 8.772899 8.435979 39 H 9.232939 9.676700 9.953547 10.304677 10.143016 40 H 8.135342 8.303535 7.946648 7.991626 8.076150 41 H 5.778291 6.116242 5.891953 5.864626 5.767096 42 H 4.308442 5.250508 5.277287 4.279120 2.972930 43 H 4.677024 5.874023 6.294266 5.557455 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539610 1.475930 0.000000 26 C 6.093735 4.721154 3.028611 2.508383 1.400587 27 C 7.279503 5.973870 4.409862 3.779600 2.421906 28 C 7.451409 6.309433 5.209333 4.270314 2.794514 29 C 6.492416 5.521796 4.950470 3.765377 2.422025 30 C 5.132772 4.136954 3.768390 2.486258 1.400036 31 C 8.829587 7.727410 6.620469 5.705550 4.229765 32 H 6.297054 7.320485 9.048919 9.455294 10.881068 33 H 5.004217 6.457174 8.793344 8.604225 9.780468 34 H 2.955116 3.066145 4.302756 4.668333 5.993424 35 H 4.916781 5.316870 6.744214 6.290573 6.954621 36 H 1.085129 2.129934 4.480062 3.913371 4.952059 37 H 4.931858 3.482862 1.080094 2.211295 2.943435 38 H 6.288315 4.840447 2.737644 2.738091 2.162679 39 H 8.220294 6.865255 5.071066 4.653253 3.404501 40 H 6.953426 6.157560 5.889795 4.632796 3.404733 41 H 4.484236 3.744113 4.035088 2.678957 2.147580 42 H 2.758804 4.154204 6.486344 6.218796 7.371946 43 H 3.081960 4.118643 6.094784 6.157272 7.448097 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914070 13.229635 13.601016 12.716243 11.343640 33 H 11.051729 12.176292 12.170662 11.035408 9.787361 34 H 6.966137 8.225437 8.627728 7.874540 6.548979 35 H 8.135681 8.954038 8.743259 7.664286 6.696463 36 H 6.254275 7.324230 7.326286 6.256831 4.969243 37 H 2.922790 4.252808 5.282604 5.303614 4.304188 38 H 1.084274 2.131149 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392273 2.144589 1.083313 42 H 8.612768 9.734915 9.782083 8.715204 7.447396 43 H 8.515127 9.743159 10.027345 9.145544 7.828135 31 32 33 34 35 31 C 0.000000 32 H 15.008776 0.000000 33 H 13.459398 4.166778 0.000000 34 H 10.014477 5.505073 6.080261 0.000000 35 H 9.845762 7.895421 7.002048 4.191045 0.000000 36 H 8.644336 6.866969 4.866047 3.964621 5.170774 37 H 6.622289 9.745363 9.771656 5.007311 7.547398 38 H 4.583019 11.782020 11.258121 6.909654 8.579313 39 H 2.675573 14.046863 13.148566 9.030517 9.908017 40 H 2.676266 13.178795 11.221693 8.456101 7.752720 41 H 4.596074 10.709179 8.915570 6.111994 5.939329 42 H 11.090709 5.195542 2.573253 4.784617 6.269210 43 H 11.391918 4.810906 3.530594 4.754604 7.325205 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591047 2.279950 0.000000 39 H 8.313208 4.706320 2.453945 0.000000 40 H 6.588386 6.321212 4.956457 4.302970 0.000000 41 H 4.192273 4.776098 4.296115 4.955309 2.475528 42 H 2.492070 7.491974 8.824302 10.689311 8.994972 43 H 3.226173 6.971183 8.516669 10.593772 9.603730 41 42 43 41 H 0.000000 42 H 6.655181 0.000000 43 H 7.230226 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257180 0.0643489 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7253968794 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6912532112 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000003 -0.000007 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2492. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2151 376. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2492. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2229 210. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001408 -0.000000191 -0.000000127 2 9 -0.000000337 -0.000001773 -0.000000077 3 9 -0.000001357 0.000001068 0.000000077 4 8 0.000001167 0.000000553 0.000000049 5 1 0.000001284 0.000000848 -0.000000125 6 7 -0.000000151 0.000002143 0.000000092 7 7 0.000000928 0.000001368 0.000000023 8 7 0.000000012 0.000001849 -0.000000180 9 7 0.000000055 -0.000000194 -0.000000041 10 7 -0.000001119 -0.000001981 -0.000000042 11 6 0.000000937 0.000001587 -0.000000028 12 6 0.000000327 0.000001990 0.000000209 13 6 0.000000161 0.000001668 0.000000089 14 6 0.000000491 0.000001164 -0.000000137 15 6 -0.000000292 0.000000046 0.000000197 16 6 -0.000000059 -0.000000492 -0.000000122 17 6 -0.000000182 -0.000001140 0.000000130 18 6 -0.000001233 -0.000000754 0.000000099 19 6 -0.000001719 -0.000000338 0.000000146 20 6 -0.000000667 0.000000615 0.000000008 21 6 -0.000000150 0.000000566 -0.000000003 22 6 0.000000447 0.000000075 -0.000000069 23 6 0.000001188 -0.000000709 -0.000000048 24 6 0.000000439 -0.000000548 -0.000000067 25 6 0.000000136 -0.000000872 -0.000000002 26 6 0.000000592 -0.000001186 -0.000000086 27 6 0.000000286 -0.000001562 -0.000000115 28 6 -0.000000516 -0.000001466 -0.000000044 29 6 -0.000000969 -0.000001073 -0.000000014 30 6 -0.000000645 -0.000000810 0.000000016 31 6 -0.000000931 -0.000001572 0.000000301 32 1 0.000001146 0.000001435 -0.000000072 33 1 -0.000000640 0.000002416 0.000000059 34 1 0.000000643 -0.000000625 -0.000000089 35 1 -0.000001641 -0.000001380 0.000000127 36 1 -0.000000391 0.000000925 0.000000037 37 1 0.000001646 -0.000001098 -0.000000131 38 1 0.000001236 -0.000001305 -0.000000122 39 1 0.000000635 -0.000001781 -0.000000044 40 1 -0.000001629 -0.000000977 0.000000109 41 1 -0.000001026 -0.000000520 0.000000059 42 1 -0.000000276 0.000001954 0.000000046 43 1 0.000000765 0.000002076 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002416 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 0.000000196 RMS 0.000000054 Search for a local minimum. Step number 186 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -1.14D-11 DEPred=-4.52D-11 R= 2.52D-01 Trust test= 2.52D-01 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-5.06958276D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68059 0.31941 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 -0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 -0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 0.00000 -0.00000 0.00000 0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 0.00000 0.00000 2.50022 R9 2.55987 0.00000 -0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 -0.00000 -0.00000 0.00000 -0.00000 2.45974 R14 2.60223 0.00000 -0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R20 2.06517 -0.00000 0.00000 -0.00000 0.00000 2.06517 R21 2.97855 -0.00000 -0.00000 -0.00000 -0.00001 2.97855 R22 2.77333 -0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 0.00000 -0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 0.00000 -0.00000 0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 -0.00000 0.00000 -0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 0.00000 -0.00000 0.00000 2.04716 A1 1.55417 0.00000 -0.00000 0.00000 0.00000 1.55417 A2 1.86616 -0.00000 -0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 0.00000 -0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 -0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 -0.00000 0.00000 0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 -0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 0.00000 -0.00000 0.00000 1.97542 A22 2.00475 -0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 -0.00000 0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 -0.00000 0.00000 0.00000 2.11434 A25 2.11269 0.00000 -0.00000 -0.00000 -0.00000 2.11269 A26 2.02453 0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 -0.00000 0.00000 -0.00000 0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 0.00000 -0.00000 -0.00000 -0.00000 2.07616 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09810 A32 2.08312 0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 -0.00000 -0.00001 2.04220 A38 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00001 2.11886 A41 2.05894 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11174 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 -0.00000 -0.00001 2.10810 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 -0.00000 0.00000 -0.00000 0.00000 2.02696 A46 2.12945 0.00000 -0.00000 0.00000 0.00000 2.12945 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 -0.00000 0.00000 2.09550 A52 1.93177 -0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 0.00000 -0.00000 0.00000 2.10238 A54 2.24898 0.00000 -0.00000 0.00000 0.00000 2.24898 A55 1.99704 -0.00000 0.00000 -0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 -0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 -0.00000 0.00000 0.00000 2.08788 A60 2.07705 0.00000 0.00000 -0.00000 0.00000 2.07705 A61 2.10750 0.00000 -0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 -0.00000 0.00000 2.07312 A64 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 0.00000 0.00000 -0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 -0.00000 0.00000 0.00000 2.09245 A69 2.09371 0.00000 0.00000 -0.00000 0.00000 2.09371 A70 2.08846 0.00000 -0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 -0.00000 0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 -0.00000 0.00000 2.09559 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 0.00000 0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 0.00000 -0.00000 0.00000 -0.00769 D4 3.12291 0.00000 -0.00000 0.00000 -0.00000 3.12291 D5 -0.84932 -0.00000 -0.00000 -0.00001 -0.00001 -0.84933 D6 1.68033 0.00000 -0.00000 -0.00001 -0.00001 1.68033 D7 2.90252 -0.00000 -0.00000 -0.00001 -0.00001 2.90251 D8 -0.00796 0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00073 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 0.00000 0.00000 3.11801 D14 0.00550 -0.00000 0.00000 -0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00001 -0.00421 D17 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 -0.00000 -0.00000 -0.00000 -0.00001 0.01966 D20 -0.84169 0.00000 0.00001 0.00001 0.00002 -0.84167 D21 -2.99534 -0.00000 0.00001 0.00001 0.00002 -2.99532 D22 1.21490 0.00000 0.00001 0.00001 0.00002 1.21492 D23 2.27158 0.00000 0.00001 0.00002 0.00003 2.27161 D24 0.11792 0.00000 0.00001 0.00002 0.00003 0.11796 D25 -1.95502 0.00000 0.00001 0.00002 0.00003 -1.95499 D26 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 -0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 -0.00000 0.00000 -0.00000 0.00000 -3.13482 D30 1.17677 0.00000 -0.00000 0.00000 -0.00000 1.17677 D31 -1.31005 -0.00000 -0.00000 -0.00000 -0.00001 -1.31006 D32 -2.61581 -0.00000 -0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 0.00000 -0.00000 0.00000 -0.00000 -2.99542 D34 0.80094 0.00000 -0.00001 -0.00000 -0.00001 0.80093 D35 -0.50482 -0.00000 -0.00000 -0.00000 -0.00001 -0.50483 D36 -0.89807 0.00000 -0.00000 0.00000 -0.00000 -0.89807 D37 2.89829 0.00000 -0.00001 -0.00000 -0.00001 2.89829 D38 1.59253 -0.00000 -0.00000 -0.00000 -0.00001 1.59253 D39 -0.03307 -0.00000 0.00000 -0.00000 0.00000 -0.03306 D40 -2.58384 0.00000 0.00000 -0.00000 0.00000 -2.58384 D41 2.44361 -0.00000 0.00001 0.00000 0.00001 2.44362 D42 -0.10716 0.00000 0.00001 0.00000 0.00001 -0.10715 D43 0.08074 0.00000 -0.00000 0.00000 -0.00000 0.08074 D44 2.67714 -0.00000 -0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 0.00000 0.00000 -2.39860 D46 0.19780 0.00000 -0.00000 0.00000 0.00000 0.19780 D47 -2.87878 -0.00000 -0.00001 -0.00001 -0.00002 -2.87880 D48 0.27921 -0.00000 -0.00000 -0.00001 -0.00001 0.27920 D49 -0.25759 -0.00000 -0.00000 -0.00001 -0.00002 -0.25760 D50 2.90041 -0.00000 -0.00000 -0.00001 -0.00001 2.90040 D51 2.30483 -0.00000 -0.00001 -0.00001 -0.00002 2.30481 D52 -0.82036 -0.00000 -0.00000 -0.00001 -0.00002 -0.82038 D53 0.02710 0.00000 0.00001 0.00002 0.00003 0.02713 D54 3.06909 0.00000 0.00001 0.00001 0.00002 3.06911 D55 -2.54459 0.00000 0.00001 0.00002 0.00003 -2.54456 D56 0.49741 0.00000 0.00000 0.00001 0.00002 0.49742 D57 1.18258 0.00000 0.00001 0.00002 0.00003 1.18261 D58 -2.05861 0.00000 0.00001 0.00001 0.00002 -2.05859 D59 -0.23422 0.00000 0.00000 0.00001 0.00001 -0.23421 D60 -2.57215 0.00000 0.00000 0.00000 0.00001 -2.57215 D61 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05682 0.00000 -0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D64 -0.20669 0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84725 0.00000 0.00000 0.00001 0.00001 -2.84724 D68 0.46481 0.00000 0.00000 0.00001 0.00001 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00001 0.48524 D70 -2.48589 0.00000 0.00000 0.00001 0.00001 -2.48588 D71 -0.25182 -0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70799 0.00000 -0.00000 -0.00000 -0.00001 2.70798 D73 2.79026 -0.00000 -0.00001 -0.00001 -0.00002 2.79024 D74 -0.24871 0.00000 -0.00000 -0.00001 -0.00001 -0.24871 D75 -0.05477 0.00000 0.00001 -0.00001 0.00001 -0.05477 D76 3.07015 -0.00000 0.00001 -0.00001 0.00000 3.07016 D77 1.28104 0.00000 0.00001 -0.00001 0.00000 1.28104 D78 -1.87722 0.00000 0.00001 -0.00001 0.00000 -1.87722 D79 -2.67221 0.00000 0.00001 -0.00001 0.00001 -2.67220 D80 0.45272 0.00000 0.00001 -0.00001 0.00001 0.45272 D81 0.00751 -0.00000 -0.00000 0.00000 -0.00000 0.00751 D82 3.13898 0.00000 -0.00000 0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 0.00000 0.00000 -0.00000 0.00000 0.00956 D85 -2.95256 0.00000 0.00001 -0.00001 0.00001 -2.95255 D86 0.18961 0.00000 0.00001 -0.00001 0.00001 0.18961 D87 0.19958 0.00000 0.00001 -0.00001 0.00001 0.19958 D88 -2.94144 0.00000 0.00001 -0.00001 0.00001 -2.94144 D89 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 0.00000 0.00000 -0.00000 0.00000 0.02179 D91 0.00896 -0.00000 0.00000 -0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 -0.00000 0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 0.00000 -0.00000 3.13406 D94 -0.00636 0.00000 -0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 -0.00000 0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 0.00000 -0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 -0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.058679D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721819 5.243759 7.310627 2 9 0 -1.084177 8.017451 3.886610 3 9 0 3.937982 9.708411 4.055855 4 8 0 3.114097 5.633791 4.849457 5 1 0 3.284137 5.418553 3.910714 6 7 0 5.213034 7.482202 0.928335 7 7 0 4.354759 6.046533 2.436328 8 7 0 4.959645 7.083864 3.063282 9 7 0 2.065432 7.505616 8.473205 10 7 0 -0.534379 9.408727 15.376995 11 6 0 4.530782 6.334513 1.159225 12 6 0 5.460301 7.926978 2.149614 13 6 0 4.959978 7.156845 4.514390 14 6 0 3.561065 6.918540 5.052947 15 6 0 2.448745 8.030808 4.953226 16 6 0 1.090567 7.559635 4.614017 17 6 0 0.150186 8.435701 4.211112 18 6 0 0.392189 9.854513 4.357306 19 6 0 1.681695 10.263484 4.334120 20 6 0 2.691158 9.395237 4.469484 21 6 0 3.116208 7.540175 6.305736 22 6 0 2.334988 6.873591 7.367697 23 6 0 1.062608 5.467374 8.877207 24 6 0 1.343722 6.721201 9.345026 25 6 0 0.941888 7.282063 10.649761 26 6 0 0.408187 6.470602 11.658888 27 6 0 0.024735 7.012438 12.875016 28 6 0 0.177385 8.385445 13.100759 29 6 0 0.716098 9.205952 12.103679 30 6 0 1.093949 8.652882 10.890244 31 6 0 -0.216177 8.951377 14.359638 32 1 0 4.154078 5.693285 0.375751 33 1 0 5.983931 8.833289 2.413900 34 1 0 0.855413 6.507569 4.707219 35 1 0 -0.445372 10.491035 4.637777 36 1 0 3.761041 8.313030 6.711184 37 1 0 0.503672 4.675704 9.354127 38 1 0 0.298338 5.402909 11.505217 39 1 0 -0.386208 6.376955 13.651022 40 1 0 0.834965 10.268818 12.280733 41 1 0 1.511526 9.282076 10.113512 42 1 0 5.357481 8.124355 4.806931 43 1 0 5.603530 6.368713 4.913126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224067 0.000000 3 F 5.952986 5.301893 0.000000 4 O 2.854456 4.922846 4.232154 0.000000 5 H 3.745771 5.083012 4.341827 0.977998 0.000000 6 N 7.611364 6.978019 4.045139 4.816364 4.107783 7 N 5.597822 5.964047 4.025658 2.744593 1.927279 8 N 5.648844 6.170675 2.986175 2.949438 2.509727 9 N 2.566253 5.587384 5.279368 4.211291 5.163080 10 N 9.354340 11.587357 12.176208 11.763952 12.727063 11 C 6.849801 6.465189 4.486097 4.014452 3.156549 12 C 6.914620 6.771671 3.020714 4.248827 3.758904 13 C 4.686632 6.137308 2.786615 2.416452 2.488881 14 C 3.359291 4.913880 2.986577 1.375416 1.905609 15 C 3.722017 3.690445 2.416082 2.489810 2.934039 16 C 3.610190 2.338424 3.610617 2.803388 3.144935 17 C 4.718636 1.343088 3.998911 4.128311 4.360627 18 C 5.634632 2.403332 3.561582 5.046335 5.314184 19 C 5.835996 3.590957 2.340164 4.873541 5.120590 20 C 5.123133 4.060934 1.350458 3.804174 4.059293 21 C 2.868388 4.870646 3.230871 2.398969 3.203999 22 C 1.742294 5.011693 4.644792 2.913013 3.868947 23 C 1.714274 6.001469 7.035596 4.523170 5.440921 24 C 2.542552 6.113040 6.605221 4.952457 5.915560 25 C 3.989084 7.098305 7.638281 6.409276 7.373842 26 C 4.705119 8.064006 8.986044 7.374995 8.331392 27 C 6.080358 9.112144 10.017953 8.709445 9.670723 28 C 6.766173 9.307389 9.884464 9.180406 10.144520 29 C 6.299507 8.495513 8.683344 8.434125 9.384235 30 C 4.982971 7.361989 7.477402 7.048902 7.998227 31 C 8.197000 10.550353 11.135443 10.608517 11.572081 32 H 7.362776 6.720654 5.450789 4.593381 3.650786 33 H 7.418104 7.265853 2.765459 4.940109 4.603234 34 H 3.020863 2.591360 4.491314 2.425979 2.778323 35 H 6.274932 2.662882 4.490537 6.025567 6.337818 36 H 3.733388 5.616202 3.004858 3.326092 4.055622 37 H 2.445907 6.601687 8.074300 5.293798 6.157398 38 H 4.432404 8.172536 9.342235 7.230556 8.160374 39 H 6.777058 9.925830 11.039223 9.501156 10.452921 40 H 7.123179 8.900171 8.808597 9.049960 9.979014 41 H 4.920202 6.863764 6.539470 6.602158 7.519552 42 H 5.271087 6.507947 2.255733 3.352236 3.524673 43 H 4.699065 6.964014 3.829171 2.596428 2.699485 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175146 6.619201 6.149927 0.000000 10 N 15.668696 14.236182 13.682719 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402975 12 C 1.323061 2.200114 1.340256 7.189609 14.597786 13 C 3.609666 2.432576 1.452942 4.916528 12.379625 14 C 4.478743 2.870025 2.437647 3.778854 11.382427 15 C 4.913452 3.728942 3.282256 3.579526 10.929440 16 C 5.530369 4.205563 4.195342 3.980780 11.040891 17 C 6.108864 5.151351 5.125999 4.764311 11.229085 18 C 6.373873 5.821755 5.496603 5.025702 11.067555 19 C 5.639615 5.341307 4.740249 4.988498 11.295427 20 C 4.749663 4.256185 3.530705 4.471239 11.374448 21 C 5.772043 4.328659 3.757657 2.408993 9.955200 22 C 7.079473 5.392764 5.045892 1.301639 8.877445 23 C 9.190764 7.256625 7.183430 2.307229 7.767359 24 C 9.294697 7.566481 7.257185 1.377042 6.865472 25 C 10.620210 8.979683 8.586985 2.459618 5.389694 26 C 11.800622 10.040462 9.745579 3.737151 4.831700 27 C 13.033124 11.342323 10.983104 4.876845 3.509231 28 C 13.203845 11.689784 11.194421 5.074749 2.595180 29 C 12.168897 10.801826 10.209785 4.229915 3.509902 30 C 10.843292 9.428395 8.869428 2.846415 4.832565 31 C 14.561412 13.095682 12.565206 6.476578 1.159929 32 H 2.151036 2.100246 3.131368 8.556620 16.150029 33 H 2.150959 3.228113 2.128696 7.337065 14.521064 34 H 5.849678 4.197014 4.458628 4.079571 11.144162 35 H 7.404769 6.902263 6.580430 5.470592 10.793985 36 H 6.019959 4.874824 4.031711 2.575213 9.733830 37 H 10.052288 8.035296 8.076488 3.350152 7.730071 38 H 11.846861 9.955579 9.788751 4.091099 5.632997 39 H 13.944169 12.180119 11.881839 5.839024 3.491787 40 H 12.482374 11.275147 10.588593 4.862777 3.493093 41 H 10.065197 8.802947 8.150301 2.480570 5.648541 42 H 3.934049 3.307953 2.069108 4.966083 12.169218 43 H 4.155828 2.792447 2.085175 5.146343 12.506324 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612947 1.517824 0.000000 15 C 4.648305 4.115882 2.694935 1.576179 0.000000 16 C 5.027086 5.030188 3.891594 2.589792 1.477062 17 C 5.737475 5.718906 4.986135 3.826821 2.449091 18 C 6.304449 5.854490 5.307239 4.375572 2.812552 19 C 5.799488 4.950675 4.520048 3.903510 2.440594 20 C 4.869298 3.899453 3.187469 2.689089 1.467800 21 C 5.471857 4.787247 2.599106 1.467586 1.586036 22 C 6.607363 6.172972 3.887437 2.619800 2.679881 23 C 8.505728 8.405347 6.089169 4.793030 4.887760 24 C 8.792851 8.376997 6.049970 4.835028 4.714240 25 C 10.190598 9.648029 7.335087 6.190037 5.939844 26 C 11.280835 10.866056 8.499035 7.333468 7.180810 27 C 12.570753 12.058856 9.709663 8.584825 8.346716 28 C 12.874728 12.167455 9.904968 8.852592 8.465645 29 C 11.940605 11.100749 8.933457 7.939704 7.450638 30 C 10.577306 9.797478 7.604986 6.570285 6.121326 31 C 14.269986 13.503943 11.266847 10.247657 9.819870 32 H 1.080236 3.137226 4.463162 4.871250 5.415297 33 H 3.151148 1.079554 2.875935 4.062156 4.426024 34 H 5.111414 5.455370 4.160072 2.758438 2.217991 35 H 7.357929 6.902342 6.352154 5.383924 3.811581 36 H 5.944013 4.883077 2.756831 2.175855 2.211829 37 H 9.280392 9.329735 7.031200 5.733944 5.865830 38 H 11.216997 10.979257 8.583638 7.387442 7.379613 39 H 13.424738 12.994869 10.614517 9.476348 9.296443 40 H 12.362272 11.380576 9.328247 8.420028 7.829773 41 H 9.898652 8.991818 6.910760 5.949474 5.391902 42 H 4.146412 2.666620 1.086123 2.177527 2.913914 43 H 3.904323 3.175799 1.092841 2.119793 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781829 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338353 0.000000 21 C 2.639225 3.739880 4.070973 3.655340 2.644569 22 C 3.098708 4.144584 4.660774 4.595732 3.858133 23 C 4.749013 5.604991 6.334505 6.635177 6.124403 24 C 4.811393 5.542663 5.966608 6.145826 5.721623 25 C 6.043952 6.588920 6.820165 7.023069 6.761751 26 C 7.161134 7.706981 8.047622 8.346257 8.090302 27 C 8.347427 8.780926 8.986868 9.287719 9.134578 28 C 8.575585 8.889831 8.868611 9.090871 9.046416 29 C 7.677605 7.950230 7.780221 7.900430 7.887815 30 C 6.370732 6.748975 6.679495 6.776595 6.657952 31 C 9.930843 10.168222 10.061432 10.287592 10.318176 32 H 5.552590 6.185627 6.878983 6.532080 5.709924 33 H 5.514319 6.117240 6.007271 4.923610 3.922189 34 H 1.082048 2.112145 3.396917 3.863786 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326698 36 H 3.478095 4.393596 4.389314 3.711924 2.709436 37 H 5.579439 6.380684 7.197271 7.603387 7.135743 38 H 7.264140 7.900870 8.421295 8.772884 8.435983 39 H 9.232933 9.676676 9.953515 10.304658 10.143019 40 H 8.135326 8.303495 7.946596 7.991598 8.076151 41 H 5.778274 6.116202 5.891902 5.864597 5.767096 42 H 4.308442 5.250510 5.277285 4.279115 2.972927 43 H 4.677028 5.874029 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093735 4.721153 3.028611 2.508383 1.400587 27 C 7.279502 5.973869 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209333 4.270314 2.794514 29 C 6.492417 5.521796 4.950470 3.765377 2.422025 30 C 5.132773 4.136954 3.768390 2.486258 1.400036 31 C 8.829588 7.727411 6.620469 5.705550 4.229765 32 H 6.297054 7.320486 9.048921 9.455295 10.881069 33 H 5.004235 6.457190 8.793358 8.604241 9.780486 34 H 2.955119 3.066148 4.302760 4.668334 5.993423 35 H 4.916759 5.316839 6.744179 6.290526 6.954563 36 H 1.085129 2.129934 4.480062 3.913371 4.952060 37 H 4.931858 3.482863 1.080094 2.211295 2.943435 38 H 6.288314 4.840446 2.737645 2.738091 2.162679 39 H 8.220293 6.865255 5.071066 4.653252 3.404501 40 H 6.953427 6.157561 5.889794 4.632796 3.404734 41 H 4.484237 3.744114 4.035087 2.678957 2.147580 42 H 2.758802 4.154202 6.486341 6.218795 7.371945 43 H 3.081956 4.118638 6.094778 6.157268 7.448093 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914072 13.229636 13.601016 12.716242 11.343640 33 H 11.051743 12.176308 12.170682 11.035431 9.787383 34 H 6.966139 8.225438 8.627726 7.874535 6.548975 35 H 8.135629 8.953980 8.743192 7.664212 6.696392 36 H 6.254274 7.324230 7.326288 6.256835 4.969247 37 H 2.922790 4.252808 5.282603 5.303613 4.304187 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612765 9.734913 9.782082 8.715205 7.447398 43 H 8.515120 9.743153 10.027342 9.145543 7.828134 31 32 33 34 35 31 C 0.000000 32 H 15.008777 0.000000 33 H 13.459418 4.166778 0.000000 34 H 10.014475 5.505076 6.080295 0.000000 35 H 9.845693 7.895455 7.002121 4.191046 0.000000 36 H 8.644339 6.866968 4.866062 3.964624 5.170748 37 H 6.622288 9.745366 9.771668 5.007315 7.547365 38 H 4.583020 11.782022 11.258131 6.909659 8.579270 39 H 2.675574 14.046865 13.148580 9.030520 9.907963 40 H 2.676266 13.178794 11.221719 8.456094 7.752640 41 H 4.596075 10.709178 8.915596 6.111987 5.939252 42 H 11.090709 5.195540 2.573252 4.784617 6.269202 43 H 11.391915 4.810913 3.530576 4.754608 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591044 2.279951 0.000000 39 H 8.313207 4.706320 2.453946 0.000000 40 H 6.588391 6.321211 4.956457 4.302970 0.000000 41 H 4.192279 4.776096 4.296114 4.955309 2.475528 42 H 2.492067 7.491971 8.824297 10.689308 8.994975 43 H 3.226166 6.971177 8.516660 10.593764 9.603731 41 42 43 41 H 0.000000 42 H 6.655185 0.000000 43 H 7.230228 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257181 0.0643489 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7253862669 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6912426010 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2927 555. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1877 5. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001270 -0.000000322 -0.000000119 2 9 -0.000000092 -0.000001719 0.000000003 3 9 -0.000001092 0.000001205 0.000000223 4 8 0.000001060 0.000000532 -0.000000121 5 1 0.000001287 0.000000758 -0.000000086 6 7 0.000000139 0.000001983 -0.000000035 7 7 0.000001111 0.000001499 -0.000000040 8 7 0.000000436 0.000001701 0.000000111 9 7 0.000000011 -0.000000102 0.000000117 10 7 -0.000001167 -0.000001876 0.000000187 11 6 0.000000738 0.000001615 -0.000000089 12 6 -0.000000426 0.000002211 0.000000089 13 6 0.000000462 0.000001681 -0.000000126 14 6 0.000000580 0.000001000 0.000000053 15 6 -0.000000379 0.000000229 -0.000000233 16 6 0.000000153 -0.000000583 0.000000096 17 6 -0.000000717 -0.000000821 -0.000000023 18 6 -0.000001351 -0.000001261 0.000000069 19 6 -0.000001268 0.000000122 0.000000088 20 6 -0.000001207 0.000000301 0.000000112 21 6 0.000000064 0.000000531 0.000000143 22 6 0.000000400 0.000000044 0.000000012 23 6 0.000001178 -0.000000720 -0.000000125 24 6 0.000000557 -0.000000575 -0.000000137 25 6 0.000000135 -0.000000907 -0.000000048 26 6 0.000000548 -0.000001252 -0.000000010 27 6 0.000000263 -0.000001323 -0.000000014 28 6 -0.000000573 -0.000001327 0.000000189 29 6 -0.000001037 -0.000001174 0.000000215 30 6 -0.000000645 -0.000000702 0.000000076 31 6 -0.000000727 -0.000001922 -0.000000450 32 1 0.000001184 0.000001432 -0.000000071 33 1 -0.000000717 0.000002445 0.000000091 34 1 0.000000642 -0.000000684 -0.000000018 35 1 -0.000001675 -0.000001373 0.000000005 36 1 -0.000000427 0.000000998 0.000000026 37 1 0.000001663 -0.000001045 -0.000000166 38 1 0.000001184 -0.000001275 -0.000000134 39 1 0.000000615 -0.000001771 -0.000000127 40 1 -0.000001567 -0.000001036 0.000000087 41 1 -0.000000987 -0.000000525 0.000000072 42 1 -0.000000287 0.000001932 0.000000080 43 1 0.000000663 0.000002078 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002445 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 0.000000400 RMS 0.000000088 Search for a local minimum. Step number 187 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= -1.23D-11 DEPred=-2.06D-11 R= 5.96D-01 Trust test= 5.96D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.65479652D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27507 0.72493 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 0.00000 -0.00000 0.00000 2.55200 R5 1.84815 0.00000 0.00000 -0.00000 0.00000 1.84815 R6 2.59916 0.00000 -0.00000 0.00000 -0.00000 2.59916 R7 2.56054 -0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 0.00000 -0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 0.00000 2.55987 R10 2.49623 0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 0.00000 -0.00000 0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 -0.00000 0.00000 2.19195 R16 2.04135 0.00000 -0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 -0.00000 0.00000 2.86827 R19 2.05247 0.00000 -0.00000 0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 0.00000 -0.00000 0.00000 2.97855 R22 2.77334 0.00000 -0.00000 0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 -0.00000 0.00000 -0.00000 2.79124 R24 2.77374 0.00000 -0.00000 0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 -0.00000 0.00000 2.99718 R26 2.54527 0.00000 0.00000 -0.00000 0.00000 2.54527 R27 2.04477 0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 -0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 0.00000 2.52912 R32 2.79168 0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58413 0.00000 0.00000 -0.00000 0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 -0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 0.00000 -0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 0.00000 -0.00000 2.04856 R47 2.04716 0.00000 -0.00000 0.00000 -0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 -0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 0.00000 0.00000 -0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 0.00000 -0.00000 1.91029 A6 2.09533 0.00000 -0.00000 0.00000 -0.00000 2.09533 A7 2.27729 0.00000 0.00000 -0.00000 0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 0.00000 0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 0.00000 -0.00000 2.00039 A10 2.15890 0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 -0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 -0.00000 0.00000 1.92621 A13 2.21286 -0.00000 0.00000 -0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 0.00000 -0.00000 2.14411 A15 1.92439 -0.00000 -0.00000 0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 -0.00000 0.00000 1.89002 A17 1.90531 0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 0.00000 1.96232 A19 1.87555 0.00000 -0.00000 0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 0.00000 -0.00000 0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 -0.00000 -0.00000 0.00000 -0.00000 2.11434 A25 2.11269 -0.00000 0.00000 -0.00000 0.00000 2.11269 A26 2.02454 0.00000 -0.00000 0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 0.00000 -0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09810 -0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 0.00000 0.00000 -0.00000 0.00000 2.08312 A33 2.10185 0.00000 -0.00000 0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 0.00000 -0.00000 2.10759 A35 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 -0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 -0.00001 0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 -0.00000 0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 -0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 -0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 0.00000 -0.00000 0.00000 0.00000 2.12946 A47 1.92664 -0.00000 -0.00000 0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 0.00000 0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 0.00000 1.93177 A53 2.10238 -0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 0.00000 -0.00000 2.08788 A60 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 -0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 0.00000 -0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 -0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 0.00000 -0.00000 2.09371 A70 2.08846 0.00000 -0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 -0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 0.00000 -0.00000 0.00000 -0.00000 2.09559 A76 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 -0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 -0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84933 0.00000 0.00001 -0.00000 0.00001 -0.84933 D6 1.68033 -0.00000 0.00001 -0.00000 0.00000 1.68033 D7 2.90251 0.00000 0.00001 -0.00000 0.00000 2.90252 D8 -0.00796 -0.00000 -0.00000 0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 -0.00000 0.00000 0.00703 D11 -3.13234 0.00000 0.00000 -0.00000 0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 -0.00000 0.00000 -0.00074 D13 3.11801 -0.00000 -0.00000 0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01966 -0.00000 0.00001 -0.00000 0.00000 0.01967 D20 -0.84167 -0.00000 -0.00001 0.00000 -0.00001 -0.84168 D21 -2.99532 -0.00000 -0.00001 0.00000 -0.00001 -2.99534 D22 1.21492 -0.00000 -0.00002 0.00000 -0.00001 1.21491 D23 2.27161 -0.00000 -0.00002 0.00000 -0.00002 2.27159 D24 0.11796 -0.00000 -0.00002 0.00001 -0.00002 0.11794 D25 -1.95499 -0.00000 -0.00002 0.00001 -0.00002 -1.95500 D26 -0.00365 -0.00000 0.00000 -0.00000 0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 0.00000 -0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13483 D30 1.17677 -0.00000 0.00000 0.00000 0.00000 1.17677 D31 -1.31006 0.00000 0.00000 -0.00000 0.00000 -1.31005 D32 -2.61582 0.00000 0.00000 -0.00000 0.00000 -2.61581 D33 -2.99542 -0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 -0.00000 0.00001 -0.00000 0.00000 0.80093 D35 -0.50483 -0.00000 0.00000 -0.00000 0.00000 -0.50482 D36 -0.89807 -0.00000 0.00000 0.00000 0.00000 -0.89807 D37 2.89829 -0.00000 0.00001 -0.00000 0.00000 2.89829 D38 1.59253 0.00000 0.00000 -0.00000 0.00000 1.59253 D39 -0.03306 -0.00000 -0.00000 -0.00000 -0.00000 -0.03307 D40 -2.58384 -0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44362 -0.00000 -0.00001 0.00000 -0.00001 2.44362 D42 -0.10715 -0.00000 -0.00001 0.00000 -0.00001 -0.10716 D43 0.08074 -0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 -0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 -0.00000 0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 -0.00000 0.00000 0.00000 0.19780 D47 -2.87880 0.00000 0.00001 -0.00000 0.00001 -2.87879 D48 0.27920 0.00000 0.00001 -0.00000 0.00001 0.27921 D49 -0.25760 0.00000 0.00001 -0.00000 0.00001 -0.25759 D50 2.90040 0.00000 0.00001 -0.00000 0.00001 2.90040 D51 2.30481 0.00000 0.00001 -0.00000 0.00001 2.30482 D52 -0.82038 0.00000 0.00001 -0.00000 0.00001 -0.82037 D53 0.02713 -0.00000 -0.00002 0.00001 -0.00001 0.02711 D54 3.06911 -0.00000 -0.00001 0.00000 -0.00001 3.06910 D55 -2.54456 -0.00000 -0.00002 0.00001 -0.00001 -2.54458 D56 0.49742 -0.00000 -0.00001 0.00000 -0.00001 0.49741 D57 1.18261 -0.00000 -0.00002 0.00001 -0.00002 1.18259 D58 -2.05859 -0.00000 -0.00002 0.00001 -0.00001 -2.05860 D59 -0.23421 -0.00000 -0.00001 0.00000 -0.00000 -0.23422 D60 -2.57215 -0.00000 -0.00000 0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 -0.00000 0.00000 -0.00000 2.28111 D62 -0.05683 -0.00000 0.00000 -0.00000 0.00000 -0.05682 D63 3.12939 -0.00000 -0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 0.00000 -0.00000 0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 0.00000 -0.00000 2.91833 D67 -2.84724 -0.00000 -0.00001 0.00000 -0.00000 -2.84725 D68 0.46482 -0.00000 -0.00001 0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00001 0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 -0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00001 -0.00000 0.00000 2.70798 D73 2.79024 0.00000 0.00001 -0.00000 0.00001 2.79025 D74 -0.24871 0.00000 0.00001 -0.00000 0.00000 -0.24871 D75 -0.05477 -0.00000 -0.00000 -0.00001 -0.00001 -0.05478 D76 3.07016 -0.00000 -0.00000 -0.00001 -0.00001 3.07015 D77 1.28104 -0.00000 -0.00000 -0.00001 -0.00001 1.28103 D78 -1.87722 -0.00000 -0.00000 -0.00001 -0.00001 -1.87723 D79 -2.67220 -0.00000 -0.00001 -0.00000 -0.00001 -2.67221 D80 0.45272 -0.00000 -0.00000 -0.00001 -0.00001 0.45271 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 -0.00000 0.00000 0.00000 3.13899 D83 -3.12191 0.00000 0.00000 -0.00000 -0.00000 -3.12192 D84 0.00956 0.00000 -0.00000 0.00000 -0.00000 0.00956 D85 -2.95255 -0.00000 -0.00000 -0.00000 -0.00001 -2.95256 D86 0.18961 -0.00000 -0.00000 -0.00000 -0.00001 0.18960 D87 0.19958 -0.00000 -0.00000 -0.00000 -0.00001 0.19957 D88 -2.94144 -0.00000 -0.00000 -0.00001 -0.00001 -2.94145 D89 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 -0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 -0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 -0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 -0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 -0.00000 0.00149 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 0.000016 0.000004 NO Predicted change in Energy=-4.021055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721805 5.243765 7.310624 2 9 0 -1.084169 8.017436 3.886574 3 9 0 3.937984 9.708417 4.055875 4 8 0 3.114099 5.633792 4.849462 5 1 0 3.284145 5.418551 3.910721 6 7 0 5.213024 7.482208 0.928341 7 7 0 4.354773 6.046527 2.436336 8 7 0 4.959646 7.083867 3.063289 9 7 0 2.065428 7.505618 8.473207 10 7 0 -0.534356 9.408720 15.377009 11 6 0 4.530789 6.334510 1.159232 12 6 0 5.460287 7.926988 2.149620 13 6 0 4.959978 7.156849 4.514396 14 6 0 3.561064 6.918542 5.052951 15 6 0 2.448741 8.030808 4.953223 16 6 0 1.090568 7.559631 4.614006 17 6 0 0.150189 8.435692 4.211085 18 6 0 0.392186 9.854505 4.357273 19 6 0 1.681691 10.263482 4.334101 20 6 0 2.691154 9.395238 4.469482 21 6 0 3.116200 7.540178 6.305737 22 6 0 2.334980 6.873595 7.367697 23 6 0 1.062596 5.467379 8.877205 24 6 0 1.343716 6.721203 9.345027 25 6 0 0.941887 7.282063 10.649764 26 6 0 0.408176 6.470603 11.658887 27 6 0 0.024730 7.012438 12.875018 28 6 0 0.177397 8.385442 13.100768 29 6 0 0.716120 9.205947 12.103692 30 6 0 1.093965 8.652879 10.890255 31 6 0 -0.216159 8.951371 14.359650 32 1 0 4.154092 5.693276 0.375760 33 1 0 5.983904 8.833307 2.413904 34 1 0 0.855415 6.507565 4.707211 35 1 0 -0.445381 10.491027 4.637727 36 1 0 3.761030 8.313037 6.711186 37 1 0 0.503658 4.675710 9.354123 38 1 0 0.298313 5.402913 11.505210 39 1 0 -0.386222 6.376956 13.651019 40 1 0 0.835000 10.268811 12.280752 41 1 0 1.511549 9.282072 10.113527 42 1 0 5.357480 8.124358 4.806938 43 1 0 5.603529 6.368717 4.913134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224066 0.000000 3 F 5.952979 5.301896 0.000000 4 O 2.854456 4.922842 4.232155 0.000000 5 H 3.745771 5.083007 4.341834 0.977998 0.000000 6 N 7.611359 6.977984 4.045146 4.816360 4.107779 7 N 5.597824 5.964040 4.025675 2.744595 1.927280 8 N 5.648845 6.170661 2.986182 2.949437 2.509725 9 N 2.566253 5.587407 5.279357 4.211291 5.163080 10 N 9.354340 11.587410 12.176195 11.763951 12.727064 11 C 6.849798 6.465167 4.486113 4.014450 3.156547 12 C 6.914615 6.771639 3.020713 4.248823 3.758900 13 C 4.686635 6.137303 2.786613 2.416452 2.488879 14 C 3.359292 4.913879 2.986575 1.375416 1.905609 15 C 3.722014 3.690444 2.416081 2.489810 2.934041 16 C 3.610186 2.338424 3.610619 2.803386 3.144934 17 C 4.718635 1.343088 3.998914 4.128308 4.360624 18 C 5.634633 2.403332 3.561582 5.046333 5.314181 19 C 5.835997 3.590959 2.340163 4.873543 5.120592 20 C 5.123129 4.060934 1.350458 3.804174 4.059296 21 C 2.868389 4.870650 3.230861 2.398968 3.203999 22 C 1.742294 5.011704 4.644782 2.913013 3.868947 23 C 1.714274 6.001482 7.035587 4.523170 5.440922 24 C 2.542552 6.113065 6.605210 4.952456 5.915560 25 C 3.989084 7.098339 7.638270 6.409275 7.373843 26 C 4.705119 8.064034 8.986032 7.374994 8.331392 27 C 6.080358 9.112179 10.017941 8.709444 9.670723 28 C 6.766173 9.307436 9.884451 9.180406 10.144520 29 C 6.299508 8.495566 8.683332 8.434124 9.384237 30 C 4.982971 7.362038 7.477390 7.048901 7.998229 31 C 8.197001 10.550403 11.135430 10.608516 11.572081 32 H 7.362773 6.720634 5.450808 4.593380 3.650785 33 H 7.418098 7.265815 2.765443 4.940103 4.603229 34 H 3.020857 2.591359 4.491317 2.425978 2.778323 35 H 6.274937 2.662880 4.490537 6.025567 6.337816 36 H 3.733390 5.616206 3.004841 3.326092 4.055622 37 H 2.445906 6.601699 8.074291 5.293798 6.157398 38 H 4.432404 8.172552 9.342224 7.230555 8.160373 39 H 6.777058 9.925860 11.039211 9.501155 10.452920 40 H 7.123180 8.900232 8.808584 9.049960 9.979016 41 H 4.920203 6.863818 6.539457 6.602158 7.519554 42 H 5.271091 6.507945 2.255728 3.352236 3.524672 43 H 4.699071 6.964009 3.829168 2.596427 2.699479 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175140 6.619204 6.149926 0.000000 10 N 15.668690 14.236184 13.682715 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806646 15.402975 12 C 1.323061 2.200114 1.340256 7.189602 14.597777 13 C 3.609666 2.432575 1.452942 4.916527 12.379619 14 C 4.478739 2.870028 2.437646 3.778854 11.382426 15 C 4.913440 3.728947 3.282254 3.579531 10.929448 16 C 5.530349 4.205563 4.195335 3.980791 11.040912 17 C 6.108833 5.151346 5.125987 4.764332 11.229125 18 C 6.373841 5.821752 5.496592 5.025725 11.067600 19 C 5.639592 5.341310 4.740243 4.988513 11.295455 20 C 4.749652 4.256192 3.530704 4.471242 11.374455 21 C 5.772038 4.328662 3.757656 2.408992 9.955199 22 C 7.079467 5.392766 5.045891 1.301639 8.877445 23 C 9.190758 7.256627 7.183429 2.307229 7.767359 24 C 9.294691 7.566483 7.257184 1.377042 6.865472 25 C 10.620204 8.979685 8.586983 2.459618 5.389694 26 C 11.800616 10.040464 9.745578 3.737151 4.831700 27 C 13.033119 11.342325 10.983102 4.876845 3.509231 28 C 13.203839 11.689787 11.194418 5.074749 2.595180 29 C 12.168891 10.801829 10.209781 4.229914 3.509901 30 C 10.843286 9.428398 8.869425 2.846414 4.832565 31 C 14.561406 13.095685 12.565202 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556620 16.150032 33 H 2.150959 3.228113 2.128696 7.337054 14.521050 34 H 5.849662 4.197016 4.458623 4.079579 11.144180 35 H 7.404734 6.902259 6.580419 5.470624 10.794049 36 H 6.019955 4.874827 4.031711 2.575211 9.733825 37 H 10.052282 8.035298 8.076488 3.350152 7.730072 38 H 11.846856 9.955580 9.788752 4.091101 5.632997 39 H 13.944163 12.180121 11.881838 5.839025 3.491787 40 H 12.482368 11.275151 10.588589 4.862776 3.493093 41 H 10.065191 8.802950 8.150297 2.480569 5.648540 42 H 3.934049 3.307954 2.069108 4.966082 12.169211 43 H 4.155831 2.792441 2.085174 5.146341 12.506316 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536847 0.000000 14 C 4.054936 3.612941 1.517824 0.000000 15 C 4.648302 4.115869 2.694937 1.576180 0.000000 16 C 5.027077 5.030168 3.891592 2.589791 1.477062 17 C 5.737458 5.718877 4.986132 3.826820 2.449090 18 C 6.304432 5.854460 5.307237 4.375573 2.812552 19 C 5.799480 4.950651 4.520049 3.903513 2.440596 20 C 4.869298 3.899438 3.187470 2.689089 1.467800 21 C 5.471856 4.787241 2.599107 1.467585 1.586037 22 C 6.607361 6.172966 3.887438 2.619800 2.679882 23 C 8.505726 8.405342 6.089170 4.793030 4.887761 24 C 8.792850 8.376990 6.049970 4.835028 4.714244 25 C 10.190597 9.648022 7.335085 6.190037 5.939849 26 C 11.280834 10.866051 8.499034 7.333468 7.180813 27 C 12.570751 12.058850 9.709661 8.584824 8.346721 28 C 12.874728 12.167447 9.904964 8.852591 8.465652 29 C 11.940605 11.100740 8.933451 7.939703 7.450647 30 C 10.577306 9.797469 7.604981 6.570283 6.121335 31 C 14.269986 13.503934 11.266842 10.247656 9.819878 32 H 1.080236 3.137226 4.463161 4.871250 5.415297 33 H 3.151148 1.079553 2.875936 4.062148 4.426005 34 H 5.111407 5.455354 4.160071 2.758438 2.217991 35 H 7.357909 6.902310 6.352154 5.383926 3.811582 36 H 5.944012 4.883072 2.756833 2.175854 2.211829 37 H 9.280390 9.329730 7.031202 5.733944 5.865830 38 H 11.216995 10.979253 8.583640 7.387443 7.379614 39 H 13.424736 12.994863 10.614517 9.476347 9.296446 40 H 12.362273 11.380565 9.328239 8.420026 7.829783 41 H 9.898653 8.991808 6.910752 5.949472 5.391913 42 H 4.146412 2.666621 1.086123 2.177527 2.913917 43 H 3.904321 3.175805 1.092841 2.119792 3.566068 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781831 2.387771 1.353006 0.000000 20 C 2.439716 2.728369 2.347077 1.338354 0.000000 21 C 2.639227 3.739884 4.070979 3.655345 2.644568 22 C 3.098713 4.144594 4.660786 4.595740 3.858133 23 C 4.749017 5.605001 6.334517 6.635185 6.124401 24 C 4.811404 5.542683 5.966630 6.145840 5.721625 25 C 6.043966 6.588948 6.820196 7.023088 6.761755 26 C 7.161145 7.707003 8.047646 8.346272 8.090304 27 C 8.347440 8.780952 8.986898 9.287738 9.134582 28 C 8.575604 8.889867 8.868652 9.090896 9.046423 29 C 7.677628 7.950272 7.780268 7.900459 7.887823 30 C 6.370754 6.749014 6.679539 6.776623 6.657960 31 C 9.930864 10.168260 10.061475 10.287619 10.318183 32 H 5.552584 6.185613 6.878969 6.532076 5.709927 33 H 5.514294 6.117205 6.007233 4.923575 3.922164 34 H 1.082048 2.112145 3.396917 3.863788 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478096 4.393600 4.389321 3.711929 2.709433 37 H 5.579443 6.380693 7.197281 7.603393 7.135741 38 H 7.264144 7.900883 8.421311 8.772894 8.435983 39 H 9.232943 9.676698 9.953541 10.304675 10.143022 40 H 8.135353 8.303543 7.946651 7.991632 8.076161 41 H 5.778301 6.116247 5.891953 5.864629 5.767106 42 H 4.308443 5.250510 5.277287 4.279118 2.972929 43 H 4.677026 5.874026 6.294267 5.557453 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093735 4.721154 3.028611 2.508383 1.400587 27 C 7.279503 5.973870 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209333 4.270314 2.794514 29 C 6.492416 5.521796 4.950471 3.765377 2.422025 30 C 5.132772 4.136954 3.768390 2.486258 1.400036 31 C 8.829587 7.727410 6.620470 5.705550 4.229765 32 H 6.297054 7.320485 9.048920 9.455295 10.881069 33 H 5.004225 6.457181 8.793350 8.604232 9.780475 34 H 2.955119 3.066150 4.302761 4.668342 5.993435 35 H 4.916770 5.316856 6.744198 6.290557 6.954606 36 H 1.085129 2.129934 4.480062 3.913370 4.952058 37 H 4.931858 3.482862 1.080094 2.211295 2.943435 38 H 6.288315 4.840447 2.737644 2.738091 2.162679 39 H 8.220294 6.865255 5.071066 4.653253 3.404501 40 H 6.953426 6.157560 5.889795 4.632796 3.404733 41 H 4.484235 3.744113 4.035088 2.678957 2.147580 42 H 2.758804 4.154203 6.486343 6.218794 7.371943 43 H 3.081959 4.118640 6.094781 6.157267 7.448090 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914071 13.229636 13.601018 12.716246 11.343643 33 H 11.051734 12.176298 12.170669 11.035416 9.787369 34 H 6.966146 8.225448 8.627742 7.874554 6.548993 35 H 8.135666 8.954024 8.743249 7.664278 6.696453 36 H 6.254274 7.324229 7.326284 6.256828 4.969240 37 H 2.922790 4.252808 5.282604 5.303614 4.304189 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612765 9.734912 9.782078 8.715198 7.447392 43 H 8.515120 9.743151 10.027335 9.145533 7.828126 31 32 33 34 35 31 C 0.000000 32 H 15.008780 0.000000 33 H 13.459404 4.166778 0.000000 34 H 10.014491 5.505072 6.080275 0.000000 35 H 9.845754 7.895437 7.002081 4.191046 0.000000 36 H 8.644334 6.866969 4.866054 3.964624 5.170761 37 H 6.622290 9.745364 9.771661 5.007316 7.547382 38 H 4.583020 11.782020 11.258125 6.909660 8.579295 39 H 2.675574 14.046864 13.148571 9.030527 9.908003 40 H 2.676266 13.178799 11.221701 8.456117 7.752715 41 H 4.596074 10.709183 8.915579 6.112009 5.939321 42 H 11.090703 5.195541 2.573252 4.784617 6.269207 43 H 11.391907 4.810909 3.530586 4.754606 7.325203 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591047 2.279948 0.000000 39 H 8.313206 4.706319 2.453945 0.000000 40 H 6.588382 6.321213 4.956457 4.302970 0.000000 41 H 4.192269 4.776098 4.296114 4.955309 2.475528 42 H 2.492070 7.491973 8.824300 10.689308 8.994965 43 H 3.226170 6.971180 8.516664 10.593764 9.603719 41 42 43 41 H 0.000000 42 H 6.655176 0.000000 43 H 7.230217 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257177 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7251466447 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6910029828 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000004 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1217 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2500 1723. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001329 -0.000000244 -0.000000122 2 9 -0.000000209 -0.000001733 -0.000000002 3 9 -0.000001188 0.000001144 0.000000097 4 8 0.000001151 0.000000645 -0.000000082 5 1 0.000001277 0.000000772 -0.000000101 6 7 0.000000217 0.000001963 0.000000071 7 7 0.000000836 0.000001483 -0.000000071 8 7 0.000000389 0.000001781 0.000000026 9 7 0.000000044 -0.000000119 0.000000005 10 7 -0.000001145 -0.000001933 0.000000048 11 6 0.000000776 0.000001653 -0.000000060 12 6 -0.000000179 0.000002150 -0.000000027 13 6 0.000000261 0.000001698 0.000000072 14 6 0.000000403 0.000000968 0.000000029 15 6 -0.000000140 0.000000187 0.000000033 16 6 0.000000051 -0.000000535 -0.000000018 17 6 -0.000000515 -0.000000991 -0.000000015 18 6 -0.000001239 -0.000000861 0.000000096 19 6 -0.000001537 -0.000000240 0.000000146 20 6 -0.000001055 0.000000452 0.000000053 21 6 0.000000019 0.000000567 0.000000007 22 6 0.000000469 0.000000072 -0.000000081 23 6 0.000001218 -0.000000742 -0.000000087 24 6 0.000000442 -0.000000592 -0.000000012 25 6 0.000000140 -0.000000869 -0.000000031 26 6 0.000000612 -0.000001229 -0.000000057 27 6 0.000000271 -0.000001527 -0.000000055 28 6 -0.000000534 -0.000001414 0.000000018 29 6 -0.000000977 -0.000001061 0.000000025 30 6 -0.000000677 -0.000000784 0.000000035 31 6 -0.000000863 -0.000001704 0.000000046 32 1 0.000001164 0.000001443 -0.000000056 33 1 -0.000000670 0.000002386 0.000000098 34 1 0.000000644 -0.000000680 -0.000000063 35 1 -0.000001642 -0.000001423 0.000000118 36 1 -0.000000442 0.000000931 0.000000044 37 1 0.000001645 -0.000001061 -0.000000145 38 1 0.000001209 -0.000001278 -0.000000120 39 1 0.000000623 -0.000001769 -0.000000081 40 1 -0.000001607 -0.000001002 0.000000108 41 1 -0.000001014 -0.000000519 0.000000073 42 1 -0.000000285 0.000001943 0.000000053 43 1 0.000000728 0.000002072 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002386 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000024 Search for a local minimum. Step number 188 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -1.18D-11 DEPred=-4.02D-11 R= 2.94D-01 Trust test= 2.94D-01 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.14299384D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83296 0.16704 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 -0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 -0.00000 0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 -0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 -0.00000 0.00000 0.00000 2.55987 R10 2.49623 0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 -0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 -0.00000 -0.00000 -0.00000 -0.00000 2.97855 R22 2.77333 -0.00000 0.00000 0.00000 0.00000 2.77333 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 -0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 -0.00000 0.00000 0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 -0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 0.00000 -0.00000 2.64673 R38 2.64568 0.00000 -0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 -0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 0.00000 -0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 0.00000 -0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 -0.00000 0.00000 0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 -0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 -0.00000 0.00000 1.87555 A20 1.90564 0.00000 -0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 0.00000 -0.00000 0.00000 1.97542 A22 2.00475 -0.00000 0.00000 -0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 0.00000 0.00000 2.11434 A25 2.11269 0.00000 -0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A30 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A31 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 -0.00000 0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00000 2.11885 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 0.00000 0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 -0.00000 -0.00000 0.00000 -0.00000 2.12946 A47 1.92664 0.00000 0.00000 -0.00000 0.00000 1.92664 A48 1.94660 -0.00000 0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 0.00000 0.00000 2.19525 A51 2.09550 0.00000 0.00000 -0.00000 0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 0.00000 -0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 0.00000 0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 0.00000 0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07705 0.00000 0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 0.00000 -0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 0.00000 0.00000 2.08860 A65 2.09908 0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 -0.00000 0.00000 -0.00000 2.09549 A67 2.09702 0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 0.00000 0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 -0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 0.00000 0.00000 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84933 -0.00000 -0.00000 -0.00000 -0.00000 -0.84933 D6 1.68033 0.00000 -0.00000 -0.00000 -0.00000 1.68033 D7 2.90252 -0.00000 -0.00000 -0.00000 -0.00000 2.90252 D8 -0.00796 -0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 -0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 0.00000 -0.00000 0.00000 0.00000 -0.00074 D13 3.11801 0.00000 0.00000 0.00000 0.00000 3.11801 D14 0.00550 0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 -0.00000 -0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 -0.00000 -0.00000 -0.00000 0.01967 D20 -0.84168 0.00000 0.00000 0.00000 0.00000 -0.84168 D21 -2.99534 0.00000 0.00000 0.00000 0.00000 -2.99533 D22 1.21491 0.00000 0.00000 0.00000 0.00000 1.21491 D23 2.27159 0.00000 0.00000 0.00000 0.00001 2.27160 D24 0.11794 0.00000 0.00000 0.00000 0.00001 0.11794 D25 -1.95500 0.00000 0.00000 0.00000 0.00001 -1.95500 D26 -0.00365 0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17677 -0.00000 -0.00000 0.00000 0.00000 1.17677 D31 -1.31005 0.00000 -0.00000 0.00000 -0.00000 -1.31005 D32 -2.61581 -0.00000 -0.00000 -0.00000 -0.00000 -2.61581 D33 -2.99542 0.00000 -0.00000 0.00000 0.00000 -2.99542 D34 0.80093 0.00000 -0.00000 0.00000 -0.00000 0.80093 D35 -0.50482 0.00000 -0.00000 -0.00000 -0.00000 -0.50482 D36 -0.89807 0.00000 -0.00000 0.00000 -0.00000 -0.89807 D37 2.89829 0.00000 -0.00000 0.00000 -0.00000 2.89829 D38 1.59253 -0.00000 -0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 0.00000 0.00000 0.00000 0.00000 -0.03307 D40 -2.58384 0.00000 0.00000 -0.00000 -0.00000 -2.58384 D41 2.44362 0.00000 0.00000 0.00000 0.00000 2.44362 D42 -0.10716 0.00000 0.00000 -0.00000 0.00000 -0.10716 D43 0.08074 0.00000 -0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 0.00000 -0.00000 0.00000 0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 0.00000 -0.00000 -2.39860 D46 0.19780 0.00000 -0.00000 0.00000 0.00000 0.19780 D47 -2.87879 -0.00000 -0.00000 -0.00000 -0.00000 -2.87879 D48 0.27921 -0.00000 -0.00000 -0.00000 -0.00000 0.27920 D49 -0.25759 -0.00000 -0.00000 -0.00000 -0.00000 -0.25760 D50 2.90040 0.00000 -0.00000 -0.00000 -0.00000 2.90040 D51 2.30482 -0.00000 -0.00000 -0.00000 -0.00001 2.30481 D52 -0.82037 -0.00000 -0.00000 -0.00000 -0.00000 -0.82038 D53 0.02711 0.00000 0.00000 0.00000 0.00001 0.02712 D54 3.06910 0.00000 0.00000 0.00000 0.00001 3.06911 D55 -2.54458 0.00000 0.00000 0.00000 0.00000 -2.54457 D56 0.49741 0.00000 0.00000 0.00000 0.00000 0.49742 D57 1.18259 0.00000 0.00000 0.00000 0.00001 1.18260 D58 -2.05860 0.00000 0.00000 0.00000 0.00001 -2.05860 D59 -0.23422 0.00000 0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 0.00000 0.00000 0.00000 0.00000 -2.57215 D61 2.28111 -0.00000 0.00000 -0.00000 -0.00000 2.28111 D62 -0.05682 -0.00000 -0.00000 -0.00000 -0.00000 -0.05682 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D64 -0.20668 0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84725 -0.00000 0.00000 0.00000 0.00000 -2.84725 D68 0.46482 -0.00000 0.00000 0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 -0.00000 -0.00000 2.70798 D73 2.79025 0.00000 -0.00000 -0.00000 -0.00000 2.79025 D74 -0.24871 -0.00000 -0.00000 -0.00000 -0.00000 -0.24871 D75 -0.05478 0.00000 0.00000 -0.00000 -0.00000 -0.05478 D76 3.07015 0.00000 0.00000 -0.00000 0.00000 3.07015 D77 1.28103 0.00000 0.00000 -0.00000 -0.00000 1.28103 D78 -1.87723 0.00000 0.00000 -0.00000 -0.00000 -1.87723 D79 -2.67221 0.00000 0.00000 -0.00000 -0.00000 -2.67222 D80 0.45271 0.00000 0.00000 -0.00000 -0.00000 0.45271 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D83 -3.12192 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 -0.00000 0.00000 -0.00000 -0.00000 0.00956 D85 -2.95256 0.00000 0.00000 -0.00000 -0.00000 -2.95256 D86 0.18960 0.00000 0.00000 -0.00000 -0.00000 0.18960 D87 0.19957 0.00000 0.00000 -0.00000 -0.00000 0.19957 D88 -2.94145 0.00000 0.00000 -0.00000 -0.00000 -2.94145 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 -0.00000 0.00000 0.02179 D91 0.00896 0.00000 0.00000 -0.00000 0.00000 0.00896 D92 -3.12037 -0.00000 0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 0.00000 0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 -0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 -0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 -0.00000 0.00000 0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 0.00000 0.00000 -0.00437 D105 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.501904D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721805 5.243765 7.310623 2 9 0 -1.084173 8.017436 3.886584 3 9 0 3.937980 9.708416 4.055868 4 8 0 3.114100 5.633792 4.849461 5 1 0 3.284145 5.418551 3.910720 6 7 0 5.213030 7.482207 0.928340 7 7 0 4.354770 6.046530 2.436334 8 7 0 4.959646 7.083868 3.063287 9 7 0 2.065430 7.505617 8.473207 10 7 0 -0.534359 9.408722 15.377006 11 6 0 4.530789 6.334512 1.159230 12 6 0 5.460292 7.926987 2.149619 13 6 0 4.959978 7.156850 4.514395 14 6 0 3.561065 6.918542 5.052950 15 6 0 2.448741 8.030807 4.953222 16 6 0 1.090567 7.559629 4.614007 17 6 0 0.150186 8.435691 4.211092 18 6 0 0.392183 9.854504 4.357283 19 6 0 1.681689 10.263480 4.334106 20 6 0 2.691152 9.395236 4.469481 21 6 0 3.116201 7.540178 6.305736 22 6 0 2.334982 6.873594 7.367697 23 6 0 1.062596 5.467379 8.877204 24 6 0 1.343717 6.721203 9.345027 25 6 0 0.941888 7.282064 10.649763 26 6 0 0.408174 6.470604 11.658886 27 6 0 0.024727 7.012440 12.875016 28 6 0 0.177396 8.385443 13.100766 29 6 0 0.716121 9.205948 12.103691 30 6 0 1.093967 8.652879 10.890254 31 6 0 -0.216161 8.951373 14.359648 32 1 0 4.154092 5.693280 0.375758 33 1 0 5.983913 8.833304 2.413904 34 1 0 0.855415 6.507563 4.707211 35 1 0 -0.445383 10.491025 4.637742 36 1 0 3.761030 8.313037 6.711184 37 1 0 0.503658 4.675710 9.354122 38 1 0 0.298310 5.402914 11.505208 39 1 0 -0.386227 6.376958 13.651017 40 1 0 0.835002 10.268812 12.280751 41 1 0 1.511553 9.282072 10.113527 42 1 0 5.357479 8.124360 4.806937 43 1 0 5.603530 6.368719 4.913133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224061 0.000000 3 F 5.952981 5.301895 0.000000 4 O 2.854457 4.922844 4.232155 0.000000 5 H 3.745771 5.083009 4.341832 0.977998 0.000000 6 N 7.611361 6.977997 4.045144 4.816362 4.107781 7 N 5.597824 5.964042 4.025669 2.744595 1.927280 8 N 5.648846 6.170666 2.986180 2.949437 2.509726 9 N 2.566253 5.587402 5.279361 4.211291 5.163080 10 N 9.354340 11.587397 12.176198 11.763951 12.727064 11 C 6.849800 6.465176 4.486107 4.014452 3.156549 12 C 6.914618 6.771651 3.020714 4.248825 3.758902 13 C 4.686636 6.137306 2.786614 2.416452 2.488880 14 C 3.359292 4.913880 2.986576 1.375416 1.905609 15 C 3.722013 3.690444 2.416081 2.489809 2.934039 16 C 3.610184 2.338424 3.610618 2.803386 3.144934 17 C 4.718630 1.343088 3.998913 4.128310 4.360625 18 C 5.634628 2.403332 3.561582 5.046334 5.314182 19 C 5.835993 3.590959 2.340163 4.873542 5.120592 20 C 5.123128 4.060934 1.350458 3.804174 4.059295 21 C 2.868389 4.870648 3.230864 2.398968 3.203998 22 C 1.742294 5.011700 4.644785 2.913013 3.868947 23 C 1.714274 6.001475 7.035589 4.523171 5.440922 24 C 2.542552 6.113057 6.605214 4.952457 5.915560 25 C 3.989084 7.098330 7.638273 6.409275 7.373843 26 C 4.705119 8.064023 8.986036 7.374995 8.331392 27 C 6.080358 9.112167 10.017945 8.709444 9.670723 28 C 6.766173 9.307424 9.884455 9.180406 10.144520 29 C 6.299507 8.495556 8.683336 8.434124 9.384237 30 C 4.982971 7.362029 7.477393 7.048901 7.998229 31 C 8.197000 10.550391 11.135434 10.608517 11.572081 32 H 7.362774 6.720642 5.450801 4.593381 3.650786 33 H 7.418101 7.265829 2.765449 4.940106 4.603231 34 H 3.020856 2.591360 4.491316 2.425979 2.778322 35 H 6.274929 2.662881 4.490537 6.025567 6.337817 36 H 3.733390 5.616203 3.004846 3.326092 4.055622 37 H 2.445906 6.601690 8.074293 5.293798 6.157398 38 H 4.432404 8.172540 9.342228 7.230556 8.160374 39 H 6.777058 9.925847 11.039215 9.501156 10.452921 40 H 7.123180 8.900223 8.808588 9.049960 9.979016 41 H 4.920203 6.863812 6.539461 6.602158 7.519554 42 H 5.271091 6.507946 2.255730 3.352236 3.524673 43 H 4.699072 6.964011 3.829169 2.596427 2.699481 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175142 6.619203 6.149926 0.000000 10 N 15.668692 14.236183 13.682716 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402975 12 C 1.323061 2.200114 1.340256 7.189604 14.597779 13 C 3.609666 2.432576 1.452942 4.916527 12.379620 14 C 4.478741 2.870027 2.437647 3.778854 11.382426 15 C 4.913444 3.728944 3.282254 3.579531 10.929447 16 C 5.530356 4.205562 4.195337 3.980790 11.040909 17 C 6.108844 5.151348 5.125991 4.764327 11.229115 18 C 6.373853 5.821752 5.496596 5.025718 11.067588 19 C 5.639601 5.341308 4.740245 4.988508 11.295447 20 C 4.749656 4.256189 3.530704 4.471242 11.374454 21 C 5.772040 4.328661 3.757657 2.408992 9.955199 22 C 7.079470 5.392765 5.045891 1.301639 8.877445 23 C 9.190761 7.256627 7.183430 2.307229 7.767359 24 C 9.294694 7.566483 7.257184 1.377042 6.865471 25 C 10.620207 8.979684 8.586984 2.459618 5.389694 26 C 11.800619 10.040464 9.745579 3.737151 4.831699 27 C 13.033121 11.342325 10.983103 4.876845 3.509231 28 C 13.203841 11.689786 11.194419 5.074749 2.595180 29 C 12.168893 10.801828 10.209781 4.229914 3.509901 30 C 10.843288 9.428397 8.869424 2.846414 4.832565 31 C 14.561408 13.095684 12.565203 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556621 16.150032 33 H 2.150959 3.228113 2.128696 7.337058 14.521054 34 H 5.849668 4.197014 4.458625 4.079579 11.144178 35 H 7.404747 6.902260 6.580423 5.470614 10.794030 36 H 6.019957 4.874826 4.031711 2.575211 9.733825 37 H 10.052285 8.035298 8.076489 3.350152 7.730072 38 H 11.846859 9.955581 9.788753 4.091101 5.632997 39 H 13.944166 12.180121 11.881839 5.839025 3.491787 40 H 12.482369 11.275149 10.588588 4.862776 3.493093 41 H 10.065193 8.802949 8.150296 2.480568 5.648540 42 H 3.934049 3.307954 2.069108 4.966082 12.169211 43 H 4.155830 2.792443 2.085175 5.146341 12.506316 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612943 1.517824 0.000000 15 C 4.648302 4.115873 2.694936 1.576179 0.000000 16 C 5.027079 5.030175 3.891593 2.589792 1.477062 17 C 5.737464 5.718888 4.986133 3.826821 2.449090 18 C 6.304438 5.854471 5.307238 4.375572 2.812551 19 C 5.799483 4.950660 4.520049 3.903512 2.440596 20 C 4.869298 3.899443 3.187470 2.689089 1.467800 21 C 5.471856 4.787243 2.599107 1.467586 1.586037 22 C 6.607362 6.172969 3.887437 2.619800 2.679882 23 C 8.505728 8.405344 6.089171 4.793030 4.887760 24 C 8.792851 8.376993 6.049970 4.835028 4.714243 25 C 10.190598 9.648024 7.335085 6.190037 5.939849 26 C 11.280835 10.866053 8.499035 7.333468 7.180813 27 C 12.570752 12.058852 9.709662 8.584825 8.346720 28 C 12.874729 12.167449 9.904964 8.852591 8.465652 29 C 11.940606 11.100742 8.933451 7.939703 7.450647 30 C 10.577306 9.797471 7.604981 6.570283 6.121335 31 C 14.269987 13.503936 11.266842 10.247656 9.819877 32 H 1.080236 3.137226 4.463162 4.871250 5.415296 33 H 3.151148 1.079553 2.875935 4.062151 4.426012 34 H 5.111408 5.455359 4.160071 2.758438 2.217991 35 H 7.357916 6.902322 6.352154 5.383925 3.811582 36 H 5.944013 4.883074 2.756833 2.175855 2.211829 37 H 9.280392 9.329732 7.031203 5.733945 5.865829 38 H 11.216996 10.979256 8.583642 7.387444 7.379614 39 H 13.424737 12.994866 10.614518 9.476348 9.296445 40 H 12.362273 11.380567 9.328238 8.420026 7.829783 41 H 9.898653 8.991809 6.910751 5.949471 5.391914 42 H 4.146412 2.666621 1.086123 2.177527 2.913916 43 H 3.904321 3.175803 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781831 2.387770 1.353005 0.000000 20 C 2.439716 2.728369 2.347077 1.338354 0.000000 21 C 2.639226 3.739882 4.070976 3.655342 2.644568 22 C 3.098712 4.144590 4.660781 4.595736 3.858133 23 C 4.749015 5.604995 6.334509 6.635179 6.124400 24 C 4.811402 5.542677 5.966622 6.145834 5.721624 25 C 6.043964 6.588940 6.820186 7.023082 6.761754 26 C 7.161141 7.706994 8.047635 8.346265 8.090303 27 C 8.347436 8.780943 8.986886 9.287730 9.134580 28 C 8.575601 8.889858 8.868640 9.090888 9.046421 29 C 7.677626 7.950264 7.780257 7.900452 7.887822 30 C 6.370752 6.749007 6.679530 6.776616 6.657959 31 C 9.930861 10.168251 10.061463 10.287611 10.318182 32 H 5.552586 6.185618 6.878974 6.532078 5.709926 33 H 5.514303 6.117218 6.007247 4.923588 3.922173 34 H 1.082048 2.112146 3.396917 3.863788 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478095 4.393597 4.389316 3.711925 2.709433 37 H 5.579439 6.380686 7.197273 7.603387 7.135740 38 H 7.264141 7.900874 8.421300 8.772887 8.435981 39 H 9.232939 9.676688 9.953529 10.304667 10.143020 40 H 8.135352 8.303536 7.946640 7.991625 8.076161 41 H 5.778300 6.116242 5.891945 5.864624 5.767106 42 H 4.308443 5.250510 5.277286 4.279117 2.972929 43 H 4.677027 5.874027 6.294267 5.557453 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093735 4.721154 3.028610 2.508383 1.400587 27 C 7.279503 5.973870 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209333 4.270314 2.794514 29 C 6.492415 5.521796 4.950470 3.765377 2.422025 30 C 5.132772 4.136954 3.768390 2.486258 1.400036 31 C 8.829587 7.727410 6.620470 5.705550 4.229765 32 H 6.297054 7.320486 9.048921 9.455296 10.881070 33 H 5.004229 6.457184 8.793353 8.604235 9.780478 34 H 2.955119 3.066151 4.302760 4.668342 5.993434 35 H 4.916765 5.316848 6.744187 6.290545 6.954592 36 H 1.085129 2.129934 4.480062 3.913370 4.952058 37 H 4.931858 3.482863 1.080094 2.211295 2.943435 38 H 6.288316 4.840448 2.737644 2.738091 2.162679 39 H 8.220294 6.865256 5.071066 4.653253 3.404501 40 H 6.953425 6.157560 5.889795 4.632796 3.404733 41 H 4.484235 3.744113 4.035088 2.678957 2.147580 42 H 2.758803 4.154202 6.486343 6.218794 7.371942 43 H 3.081958 4.118640 6.094781 6.157267 7.448090 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914072 13.229637 13.601019 12.716246 11.343643 33 H 11.051738 12.176301 12.170672 11.035419 9.787372 34 H 6.966144 8.225447 8.627741 7.874554 6.548993 35 H 8.135650 8.954007 8.743232 7.664262 6.696438 36 H 6.254275 7.324229 7.326284 6.256827 4.969240 37 H 2.922789 4.252807 5.282604 5.303614 4.304189 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612766 9.734912 9.782078 8.715197 7.447391 43 H 8.515122 9.743152 10.027336 9.145533 7.828125 31 32 33 34 35 31 C 0.000000 32 H 15.008780 0.000000 33 H 13.459408 4.166778 0.000000 34 H 10.014490 5.505072 6.080282 0.000000 35 H 9.845736 7.895444 7.002096 4.191046 0.000000 36 H 8.644334 6.866969 4.866057 3.964624 5.170754 37 H 6.622289 9.745366 9.771664 5.007315 7.547371 38 H 4.583020 11.782022 11.258129 6.909658 8.579279 39 H 2.675574 14.046865 13.148575 9.030525 9.907985 40 H 2.676266 13.178798 11.221704 8.456117 7.752700 41 H 4.596074 10.709183 8.915582 6.112010 5.939308 42 H 11.090703 5.195540 2.573252 4.784617 6.269205 43 H 11.391907 4.810911 3.530583 4.754607 7.325203 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591048 2.279948 0.000000 39 H 8.313207 4.706319 2.453945 0.000000 40 H 6.588381 6.321213 4.956457 4.302970 0.000000 41 H 4.192268 4.776099 4.296115 4.955309 2.475528 42 H 2.492069 7.491974 8.824302 10.689309 8.994964 43 H 3.226170 6.971182 8.516666 10.593766 9.603718 41 42 43 41 H 0.000000 42 H 6.655174 0.000000 43 H 7.230215 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257178 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7252213704 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6910777072 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000003 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3327 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1750 1299. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 2 cycles NFock= 2 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 0.000001377 -0.000000238 -0.000000108 2 9 -0.000000208 -0.000001754 -0.000000030 3 9 -0.000001142 0.000001158 0.000000123 4 8 0.000001159 0.000000682 -0.000000069 5 1 0.000001286 0.000000762 -0.000000100 6 7 0.000000075 0.000002047 0.000000100 7 7 0.000000974 0.000001328 -0.000000086 8 7 0.000000380 0.000001832 0.000000045 9 7 0.000000046 -0.000000078 -0.000000048 10 7 -0.000001128 -0.000001930 0.000000074 11 6 0.000000808 0.000001652 -0.000000048 12 6 -0.000000170 0.000002162 -0.000000083 13 6 0.000000217 0.000001722 0.000000099 14 6 0.000000405 0.000000893 0.000000058 15 6 -0.000000219 0.000000282 0.000000047 16 6 0.000000075 -0.000000538 0.000000027 17 6 -0.000000476 -0.000000933 -0.000000010 18 6 -0.000001262 -0.000000949 0.000000042 19 6 -0.000001565 -0.000000134 0.000000076 20 6 -0.000001076 0.000000349 0.000000179 21 6 0.000000057 0.000000536 -0.000000040 22 6 0.000000408 0.000000052 -0.000000093 23 6 0.000001194 -0.000000750 -0.000000128 24 6 0.000000451 -0.000000603 0.000000009 25 6 0.000000126 -0.000000853 -0.000000028 26 6 0.000000595 -0.000001242 -0.000000057 27 6 0.000000278 -0.000001498 -0.000000030 28 6 -0.000000523 -0.000001416 0.000000026 29 6 -0.000001000 -0.000001059 0.000000053 30 6 -0.000000669 -0.000000783 0.000000033 31 6 -0.000000869 -0.000001724 -0.000000001 32 1 0.000001173 0.000001435 -0.000000046 33 1 -0.000000695 0.000002394 0.000000110 34 1 0.000000643 -0.000000652 -0.000000059 35 1 -0.000001637 -0.000001416 0.000000069 36 1 -0.000000433 0.000000913 0.000000041 37 1 0.000001657 -0.000001070 -0.000000140 38 1 0.000001222 -0.000001278 -0.000000116 39 1 0.000000641 -0.000001771 -0.000000083 40 1 -0.000001607 -0.000001010 0.000000102 41 1 -0.000001020 -0.000000517 0.000000064 42 1 -0.000000281 0.000001930 0.000000048 43 1 0.000000732 0.000002065 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002394 RMS 0.000000901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000041 Search for a local minimum. Step number 189 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 9.09D-12 DEPred=-2.50D-12 R=-3.64D+00 Trust test=-3.64D+00 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-3.44108842D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38950849D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 -0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05247 -0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 0.00000 0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 0.00000 0.00001 0.00001 2.97855 R22 2.77333 -0.00000 0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99718 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 -0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58414 R35 2.04108 0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86616 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 0.00000 0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 -0.00000 0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89003 A17 1.90531 0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 0.00000 0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11434 -0.00000 0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11270 A26 2.02454 0.00000 0.00000 -0.00000 -0.00000 2.02453 A27 2.16552 -0.00000 0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09335 A31 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09810 A32 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 -0.00000 0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 0.00000 -0.00000 -0.00000 2.05894 A42 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11174 A43 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 -0.00000 0.00000 -0.00000 -0.00000 2.02696 A46 2.12946 0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A61 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 -0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 0.00000 0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 -0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 -0.00000 0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84933 0.00000 0.00000 0.00001 0.00001 -0.84932 D6 1.68033 -0.00000 0.00000 0.00001 0.00001 1.68034 D7 2.90252 0.00000 0.00000 0.00001 0.00001 2.90252 D8 -0.00796 0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 -0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 -0.00001 -0.00001 3.11801 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 0.00000 0.00001 0.00001 -3.11980 D19 0.01967 -0.00000 0.00000 0.00001 0.00001 0.01968 D20 -0.84168 -0.00000 0.00000 -0.00002 -0.00002 -0.84170 D21 -2.99533 -0.00000 0.00000 -0.00002 -0.00002 -2.99535 D22 1.21491 -0.00000 0.00000 -0.00002 -0.00002 1.21489 D23 2.27160 -0.00000 0.00000 -0.00003 -0.00003 2.27157 D24 0.11794 -0.00000 0.00000 -0.00003 -0.00003 0.11791 D25 -1.95500 -0.00000 0.00000 -0.00003 -0.00003 -1.95503 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D30 1.17677 -0.00000 0.00000 -0.00000 -0.00000 1.17677 D31 -1.31005 -0.00000 0.00000 0.00000 0.00000 -1.31005 D32 -2.61581 0.00000 0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 -0.00000 0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 0.00000 0.00000 0.80094 D35 -0.50482 -0.00000 0.00000 0.00000 0.00000 -0.50482 D36 -0.89807 -0.00000 0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 0.00000 0.00000 2.89829 D38 1.59253 0.00000 0.00000 0.00000 0.00000 1.59253 D39 -0.03307 -0.00000 0.00000 -0.00000 -0.00000 -0.03307 D40 -2.58384 -0.00000 0.00000 -0.00000 -0.00000 -2.58384 D41 2.44362 -0.00000 0.00000 -0.00001 -0.00001 2.44361 D42 -0.10716 -0.00000 0.00000 -0.00000 -0.00000 -0.10716 D43 0.08074 0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 -0.00000 -0.00000 0.19780 D47 -2.87879 0.00000 0.00000 0.00002 0.00002 -2.87878 D48 0.27920 0.00000 0.00000 0.00001 0.00001 0.27922 D49 -0.25760 0.00000 0.00000 0.00001 0.00001 -0.25759 D50 2.90040 0.00000 0.00000 0.00001 0.00001 2.90041 D51 2.30481 0.00000 0.00000 0.00002 0.00002 2.30483 D52 -0.82038 0.00000 0.00000 0.00001 0.00001 -0.82036 D53 0.02712 -0.00000 0.00000 -0.00002 -0.00002 0.02710 D54 3.06911 -0.00000 0.00000 -0.00002 -0.00002 3.06909 D55 -2.54457 -0.00000 0.00000 -0.00002 -0.00002 -2.54459 D56 0.49742 -0.00000 0.00000 -0.00001 -0.00001 0.49740 D57 1.18260 -0.00000 0.00000 -0.00002 -0.00002 1.18257 D58 -2.05860 -0.00000 0.00000 -0.00002 -0.00002 -2.05862 D59 -0.23421 0.00000 0.00000 -0.00001 -0.00001 -0.23422 D60 -2.57215 0.00000 0.00000 -0.00001 -0.00001 -2.57215 D61 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05682 0.00000 0.00000 0.00000 0.00000 -0.05682 D63 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 0.00000 -0.00000 -0.00000 -0.20669 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84725 0.00000 0.00000 -0.00000 -0.00000 -2.84725 D68 0.46482 0.00000 0.00000 -0.00001 -0.00001 0.46481 D69 0.48524 -0.00000 0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 0.00000 -0.00001 -0.00001 -2.48589 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00000 0.00000 2.70799 D73 2.79025 -0.00000 0.00000 0.00001 0.00001 2.79026 D74 -0.24871 -0.00000 0.00000 0.00001 0.00001 -0.24871 D75 -0.05478 -0.00000 0.00000 -0.00000 -0.00000 -0.05478 D76 3.07015 -0.00000 0.00000 -0.00001 -0.00001 3.07014 D77 1.28103 0.00000 0.00000 -0.00000 -0.00000 1.28103 D78 -1.87723 -0.00000 0.00000 -0.00000 -0.00000 -1.87723 D79 -2.67222 0.00000 0.00000 -0.00000 -0.00000 -2.67222 D80 0.45271 -0.00000 0.00000 -0.00001 -0.00001 0.45270 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13899 D83 -3.12191 -0.00000 0.00000 -0.00000 -0.00000 -3.12192 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95256 0.00000 0.00000 0.00001 0.00001 -2.95255 D86 0.18960 0.00000 0.00000 0.00000 0.00000 0.18961 D87 0.19957 0.00000 0.00000 0.00000 0.00000 0.19958 D88 -2.94145 -0.00000 0.00000 0.00000 0.00000 -2.94145 D89 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 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 0.000020 0.000004 NO Predicted change in Energy=-1.367596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721788 5.243771 7.310620 2 9 0 -1.084160 8.017433 3.886530 3 9 0 3.937993 9.708423 4.055902 4 8 0 3.114095 5.633796 4.849465 5 1 0 3.284151 5.418549 3.910727 6 7 0 5.213013 7.482210 0.928347 7 7 0 4.354791 6.046515 2.436346 8 7 0 4.959647 7.083866 3.063297 9 7 0 2.065418 7.505621 8.473207 10 7 0 -0.534325 9.408708 15.377028 11 6 0 4.530799 6.334500 1.159241 12 6 0 5.460269 7.926997 2.149625 13 6 0 4.959976 7.156850 4.514404 14 6 0 3.561061 6.918544 5.052956 15 6 0 2.448738 8.030813 4.953221 16 6 0 1.090569 7.559633 4.613993 17 6 0 0.150194 8.435692 4.211053 18 6 0 0.392188 9.854505 4.357234 19 6 0 1.681694 10.263486 4.334080 20 6 0 2.691154 9.395241 4.469483 21 6 0 3.116191 7.540182 6.305738 22 6 0 2.334968 6.873599 7.367696 23 6 0 1.062581 5.467384 8.877202 24 6 0 1.343706 6.721206 9.345027 25 6 0 0.941883 7.282064 10.649767 26 6 0 0.408177 6.470602 11.658891 27 6 0 0.024739 7.012434 12.875026 28 6 0 0.177409 8.385436 13.100779 29 6 0 0.716127 9.205944 12.103702 30 6 0 1.093964 8.652879 10.890261 31 6 0 -0.216136 8.951362 14.359665 32 1 0 4.154113 5.693259 0.375770 33 1 0 5.983870 8.833325 2.413908 34 1 0 0.855414 6.507568 4.707203 35 1 0 -0.445385 10.491028 4.637669 36 1 0 3.761019 8.313041 6.711188 37 1 0 0.503642 4.675715 9.354120 38 1 0 0.298312 5.402912 11.505212 39 1 0 -0.386209 6.376950 13.651028 40 1 0 0.835010 10.268807 12.280764 41 1 0 1.511545 9.282073 10.113532 42 1 0 5.357479 8.124358 4.806947 43 1 0 5.603525 6.368717 4.913143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224073 0.000000 3 F 5.952973 5.301901 0.000000 4 O 2.854457 4.922836 4.232156 0.000000 5 H 3.745772 5.083003 4.341843 0.977998 0.000000 6 N 7.611351 6.977943 4.045157 4.816353 4.107772 7 N 5.597826 5.964037 4.025699 2.744596 1.927280 8 N 5.648844 6.170645 2.986192 2.949435 2.509722 9 N 2.566253 5.587432 5.279343 4.211290 5.163081 10 N 9.354340 11.587472 12.176180 11.763950 12.727065 11 C 6.849795 6.465147 4.486136 4.014447 3.156543 12 C 6.914609 6.771600 3.020711 4.248816 3.758893 13 C 4.686636 6.137296 2.786611 2.416452 2.488876 14 C 3.359292 4.913876 2.986573 1.375415 1.905610 15 C 3.722014 3.690443 2.416080 2.489811 2.934047 16 C 3.610188 2.338424 3.610622 2.803383 3.144937 17 C 4.718642 1.343088 3.998917 4.128304 4.360623 18 C 5.634642 2.403331 3.561583 5.046331 5.314181 19 C 5.836004 3.590961 2.340163 4.873544 5.120597 20 C 5.123128 4.060934 1.350459 3.804174 4.059302 21 C 2.868389 4.870655 3.230850 2.398967 3.203999 22 C 1.742294 5.011717 4.644771 2.913012 3.868948 23 C 1.714274 6.001505 7.035577 4.523170 5.440923 24 C 2.542552 6.113095 6.605198 4.952456 5.915561 25 C 3.989084 7.098380 7.638256 6.409275 7.373844 26 C 4.705119 8.064078 8.986019 7.374993 8.331393 27 C 6.080358 9.112230 10.017927 8.709443 9.670724 28 C 6.766174 9.307490 9.884437 9.180405 10.144522 29 C 6.299508 8.495617 8.683317 8.434124 9.384239 30 C 4.982972 7.362082 7.477375 7.048901 7.998231 31 C 8.197001 10.550462 11.135415 10.608515 11.572083 32 H 7.362771 6.720619 5.450837 4.593377 3.650783 33 H 7.418089 7.265765 2.765421 4.940095 4.603221 34 H 3.020856 2.591359 4.491321 2.425976 2.778328 35 H 6.274952 2.662877 4.490537 6.025567 6.337817 36 H 3.733390 5.616212 3.004823 3.326091 4.055622 37 H 2.445906 6.601722 8.074283 5.293798 6.157399 38 H 4.432404 8.172592 9.342212 7.230554 8.160373 39 H 6.777058 9.925913 11.039198 9.501154 10.452921 40 H 7.123180 8.900284 8.808569 9.049960 9.979019 41 H 4.920204 6.863858 6.539443 6.602159 7.519558 42 H 5.271093 6.507942 2.255720 3.352236 3.524670 43 H 4.699073 6.964002 3.829164 2.596426 2.699473 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175134 6.619208 6.149924 0.000000 10 N 15.668684 14.236188 13.682712 7.618605 0.000000 11 C 1.354978 1.320950 2.090667 7.806646 15.402976 12 C 1.323061 2.200114 1.340256 7.189594 14.597767 13 C 3.609666 2.432575 1.452942 4.916526 12.379612 14 C 4.478734 2.870033 2.437646 3.778853 11.382424 15 C 4.913430 3.728959 3.282254 3.579534 10.929456 16 C 5.530328 4.205571 4.195329 3.980802 11.040936 17 C 6.108798 5.151348 5.125974 4.764354 11.229172 18 C 6.373805 5.821754 5.496580 5.025752 11.067656 19 C 5.639568 5.341319 4.740237 4.988531 11.295489 20 C 4.749642 4.256207 3.530704 4.471244 11.374464 21 C 5.772031 4.328668 3.757656 2.408992 9.955198 22 C 7.079460 5.392770 5.045890 1.301639 8.877444 23 C 9.190751 7.256630 7.183428 2.307229 7.767360 24 C 9.294685 7.566487 7.257182 1.377042 6.865471 25 C 10.620198 8.979689 8.586981 2.459618 5.389694 26 C 11.800609 10.040466 9.745575 3.737151 4.831699 27 C 13.033112 11.342328 10.983099 4.876845 3.509231 28 C 13.203833 11.689791 11.194415 5.074749 2.595180 29 C 12.168886 10.801835 10.209780 4.229914 3.509901 30 C 10.843281 9.428404 8.869424 2.846414 4.832565 31 C 14.561400 13.095689 12.565199 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556622 16.150038 33 H 2.150959 3.228113 2.128696 7.337041 14.521033 34 H 5.849645 4.197024 4.458619 4.079584 11.144198 35 H 7.404695 6.902261 6.580408 5.470662 10.794126 36 H 6.019951 4.874831 4.031711 2.575209 9.733819 37 H 10.052275 8.035300 8.076487 3.350152 7.730073 38 H 11.846849 9.955580 9.788748 4.091100 5.632997 39 H 13.944156 12.180122 11.881833 5.839024 3.491787 40 H 12.482363 11.275158 10.588588 4.862776 3.493093 41 H 10.065187 8.802958 8.150297 2.480569 5.648540 42 H 3.934051 3.307955 2.069108 4.966082 12.169204 43 H 4.155835 2.792432 2.085174 5.146339 12.506304 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536848 0.000000 14 C 4.054936 3.612934 1.517824 0.000000 15 C 4.648305 4.115853 2.694938 1.576182 0.000000 16 C 5.027071 5.030144 3.891589 2.589791 1.477061 17 C 5.737444 5.718842 4.986127 3.826819 2.449090 18 C 6.304418 5.854423 5.307234 4.375574 2.812552 19 C 5.799477 4.950622 4.520049 3.903516 2.440599 20 C 4.869304 3.899420 3.187470 2.689090 1.467799 21 C 5.471856 4.787232 2.599108 1.467585 1.586037 22 C 6.607360 6.172958 3.887438 2.619799 2.679884 23 C 8.505724 8.405334 6.089170 4.793029 4.887763 24 C 8.792849 8.376982 6.049968 4.835027 4.714247 25 C 10.190597 9.648013 7.335082 6.190036 5.939855 26 C 11.280833 10.866042 8.499030 7.333466 7.180819 27 C 12.570751 12.058840 9.709656 8.584822 8.346727 28 C 12.874729 12.167438 9.904958 8.852589 8.465659 29 C 11.940608 11.100731 8.933447 7.939702 7.450654 30 C 10.577308 9.797460 7.604979 6.570283 6.121341 31 C 14.269988 13.503924 11.266835 10.247654 9.819886 32 H 1.080236 3.137226 4.463161 4.871252 5.415304 33 H 3.151148 1.079553 2.875937 4.062138 4.425980 34 H 5.111403 5.455335 4.160069 2.758437 2.217990 35 H 7.357892 6.902272 6.352154 5.383930 3.811584 36 H 5.944014 4.883066 2.756834 2.175854 2.211828 37 H 9.280388 9.329723 7.031201 5.733944 5.865832 38 H 11.216992 10.979244 8.583636 7.387441 7.379619 39 H 13.424735 12.994853 10.614511 9.476345 9.296453 40 H 12.362277 11.380557 9.328235 8.420026 7.829791 41 H 9.898657 8.991800 6.910752 5.949472 5.391919 42 H 4.146414 2.666622 1.086123 2.177527 2.913919 43 H 3.904317 3.175813 1.092841 2.119792 3.566070 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412487 1.446707 0.000000 19 C 2.781834 2.387773 1.353006 0.000000 20 C 2.439716 2.728369 2.347076 1.338355 0.000000 21 C 2.639228 3.739890 4.070989 3.655353 2.644567 22 C 3.098718 4.144606 4.660802 4.595751 3.858133 23 C 4.749026 5.605020 6.334538 6.635198 6.124403 24 C 4.811416 5.542709 5.966660 6.145858 5.721627 25 C 6.043982 6.588980 6.820234 7.023112 6.761759 26 C 7.161162 7.707037 8.047686 8.346297 8.090309 27 C 8.347460 8.780992 8.986944 9.287766 9.134588 28 C 8.575625 8.889909 8.868701 9.090927 9.046430 29 C 7.677648 7.950312 7.780317 7.900490 7.887830 30 C 6.370772 6.749050 6.679583 6.776650 6.657966 31 C 9.930887 10.168305 10.061528 10.287652 10.318191 32 H 5.552584 6.185604 6.878961 6.532079 5.709939 33 H 5.514260 6.117158 6.007182 4.923529 3.922131 34 H 1.082048 2.112146 3.396916 3.863791 3.430031 35 H 3.309499 2.181999 1.088730 2.160649 3.326696 36 H 3.478096 4.393606 4.389331 3.711936 2.709430 37 H 5.579451 6.380712 7.197302 7.603407 7.135743 38 H 7.264159 7.900914 8.421346 8.772916 8.435987 39 H 9.232963 9.676739 9.953587 10.304703 10.143028 40 H 8.135374 8.303584 7.946701 7.991664 8.076169 41 H 5.778317 6.116281 5.891994 5.864655 5.767112 42 H 4.308442 5.250508 5.277287 4.279120 2.972930 43 H 4.677024 5.874022 6.294266 5.557455 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539610 1.475930 0.000000 26 C 6.093734 4.721153 3.028611 2.508383 1.400587 27 C 7.279502 5.973869 4.409863 3.779600 2.421906 28 C 7.451408 6.309433 5.209334 4.270314 2.794514 29 C 6.492416 5.521796 4.950471 3.765377 2.422025 30 C 5.132772 4.136954 3.768391 2.486258 1.400036 31 C 8.829586 7.727410 6.620470 5.705550 4.229765 32 H 6.297056 7.320486 9.048919 9.455297 10.881072 33 H 5.004212 6.457169 8.793339 8.604219 9.780461 34 H 2.955117 3.066151 4.302766 4.668349 5.993445 35 H 4.916785 5.316879 6.744228 6.290598 6.954660 36 H 1.085129 2.129933 4.480061 3.913368 4.952055 37 H 4.931858 3.482862 1.080094 2.211295 2.943435 38 H 6.288314 4.840447 2.737644 2.738091 2.162679 39 H 8.220292 6.865255 5.071066 4.653253 3.404501 40 H 6.953426 6.157560 5.889795 4.632796 3.404733 41 H 4.484236 3.744114 4.035088 2.678957 2.147580 42 H 2.758805 4.154204 6.486343 6.218793 7.371940 43 H 3.081960 4.118641 6.094780 6.157265 7.448085 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914072 13.229639 13.601023 12.716253 11.343649 33 H 11.051721 12.176283 12.170653 11.035400 9.787354 34 H 6.966158 8.225462 8.627757 7.874568 6.549005 35 H 8.135721 8.954088 8.743319 7.664346 6.696513 36 H 6.254271 7.324224 7.326279 6.256824 4.969237 37 H 2.922790 4.252809 5.282605 5.303615 4.304189 38 H 1.084274 2.131149 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392273 2.144589 1.083313 42 H 8.612761 9.734906 9.782072 8.715194 7.447389 43 H 8.515113 9.743142 10.027326 9.145526 7.828121 31 32 33 34 35 31 C 0.000000 32 H 15.008785 0.000000 33 H 13.459388 4.166778 0.000000 34 H 10.014508 5.505073 6.080248 0.000000 35 H 9.845829 7.895425 7.002029 4.191045 0.000000 36 H 8.644329 6.866972 4.866043 3.964622 5.170778 37 H 6.622290 9.745363 9.771651 5.007321 7.547412 38 H 4.583019 11.782019 11.258113 6.909670 8.579345 39 H 2.675573 14.046865 13.148557 9.030542 9.908067 40 H 2.676266 13.178807 11.221685 8.456131 7.752787 41 H 4.596074 10.709190 8.915564 6.112019 5.939379 42 H 11.090697 5.195542 2.573253 4.784616 6.269211 43 H 11.391896 4.810903 3.530599 4.754604 7.325206 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591043 2.279950 0.000000 39 H 8.313202 4.706321 2.453945 0.000000 40 H 6.588378 6.321213 4.956457 4.302970 0.000000 41 H 4.192267 4.776098 4.296115 4.955309 2.475528 42 H 2.492072 7.491973 8.824296 10.689301 8.994962 43 H 3.226173 6.971179 8.516656 10.593754 9.603712 41 42 43 41 H 0.000000 42 H 6.655176 0.000000 43 H 7.230214 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257170 0.0643487 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7246142823 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6904706322 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000022 0.000017 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3368. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2754 1310. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 393. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2745 79. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001259 -0.000000384 -0.000000166 2 9 -0.000000216 -0.000001719 0.000000027 3 9 -0.000001259 0.000001097 0.000000007 4 8 0.000001140 0.000000526 -0.000000014 5 1 0.000001281 0.000000867 -0.000000074 6 7 0.000000091 0.000002081 -0.000000097 7 7 0.000000829 0.000001749 0.000000084 8 7 0.000000014 0.000001739 -0.000000200 9 7 -0.000000037 -0.000000267 0.000000213 10 7 -0.000001152 -0.000002001 -0.000000145 11 6 0.000000770 0.000001520 0.000000044 12 6 0.000000259 0.000001855 0.000000459 13 6 0.000000339 0.000001685 -0.000000135 14 6 0.000000491 0.000000933 -0.000000342 15 6 -0.000000150 0.000000055 0.000000192 16 6 -0.000000117 -0.000000505 -0.000000188 17 6 -0.000000394 -0.000001199 0.000000058 18 6 -0.000001174 -0.000000698 0.000000210 19 6 -0.000001587 -0.000000486 0.000000235 20 6 -0.000000899 0.000000828 -0.000000198 21 6 -0.000000167 0.000000660 0.000000015 22 6 0.000000454 0.000000106 0.000000208 23 6 0.000001265 -0.000000614 0.000000022 24 6 0.000000527 -0.000000477 -0.000000273 25 6 0.000000172 -0.000000910 -0.000000022 26 6 0.000000659 -0.000001157 -0.000000148 27 6 0.000000248 -0.000001663 -0.000000159 28 6 -0.000000512 -0.000001493 -0.000000142 29 6 -0.000000905 -0.000001017 -0.000000077 30 6 -0.000000645 -0.000000900 -0.000000023 31 6 -0.000000971 -0.000001463 0.000000570 32 1 0.000001112 0.000001451 -0.000000125 33 1 -0.000000592 0.000002437 0.000000047 34 1 0.000000646 -0.000000701 -0.000000077 35 1 -0.000001659 -0.000001389 0.000000188 36 1 -0.000000343 0.000001003 0.000000091 37 1 0.000001638 -0.000001066 -0.000000169 38 1 0.000001192 -0.000001292 -0.000000130 39 1 0.000000568 -0.000001773 -0.000000037 40 1 -0.000001616 -0.000000958 0.000000138 41 1 -0.000001000 -0.000000528 0.000000091 42 1 -0.000000298 0.000001980 0.000000073 43 1 0.000000743 0.000002090 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002437 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 0.000000518 RMS 0.000000130 Search for a local minimum. Step number 190 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= 3.41D-11 DEPred=-1.37D-11 R=-2.49D+00 Trust test=-2.49D+00 RLast= 9.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-3.56409154D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19407 0.80593 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 -0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 -0.00000 0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 -0.00000 0.00000 2.59916 R7 2.56054 0.00000 -0.00000 0.00000 -0.00000 2.56054 R8 2.50022 0.00000 0.00000 -0.00000 0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 -0.00000 0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 -0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86827 0.00000 -0.00000 0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 -0.00000 0.00000 2.05247 R20 2.06517 -0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 -0.00000 0.00000 -0.00000 2.97855 R22 2.77333 0.00000 0.00000 -0.00000 0.00000 2.77333 R23 2.79124 0.00000 0.00000 -0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 -0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99718 R26 2.54527 -0.00000 -0.00000 0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 0.00000 -0.00000 2.55681 R30 2.05740 0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 0.00000 -0.00000 2.52912 R32 2.79168 0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 -0.00000 0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 -0.00000 0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 -0.00000 0.00000 2.04832 R43 2.64400 0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86616 -0.00000 -0.00000 0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 -0.00000 0.00000 1.91029 A6 2.09532 0.00000 0.00000 -0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 0.00000 -0.00000 2.27729 A8 1.94944 -0.00000 0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 -0.00000 0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 -0.00000 0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92439 A16 1.89003 -0.00000 -0.00000 0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 -0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 -0.00000 0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 -0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 0.00000 0.00000 2.00804 A24 2.11434 0.00000 0.00000 -0.00000 -0.00000 2.11434 A25 2.11270 0.00000 -0.00000 -0.00000 -0.00000 2.11269 A26 2.02453 -0.00000 0.00000 -0.00000 0.00000 2.02454 A27 2.16552 0.00000 0.00000 -0.00000 0.00000 2.16552 A28 1.95272 0.00000 -0.00000 0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09810 0.00000 -0.00000 0.00000 0.00000 2.09810 A32 2.08312 -0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 -0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 -0.00000 0.00000 2.10759 A35 2.07551 0.00000 -0.00000 0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 -0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 -0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 -0.00000 0.00000 2.11885 A41 2.05894 0.00000 0.00000 -0.00000 0.00000 2.05895 A42 2.11174 0.00000 0.00000 -0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 -0.00000 -0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 -0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 -0.00000 0.00000 -0.00000 1.93177 A53 2.10238 -0.00000 -0.00000 0.00000 0.00000 2.10238 A54 2.24898 0.00000 0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 0.00000 -0.00000 0.00000 0.00000 2.07705 A61 2.10750 0.00000 0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 -0.00000 0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 -0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 0.00000 0.00000 -0.00000 0.00000 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84932 -0.00000 -0.00001 0.00000 -0.00001 -0.84933 D6 1.68034 0.00000 -0.00001 0.00000 -0.00001 1.68033 D7 2.90252 -0.00000 -0.00001 0.00000 -0.00001 2.90252 D8 -0.00796 0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 -0.00000 0.00000 3.11801 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11980 0.00000 -0.00000 0.00000 -0.00000 -3.11981 D19 0.01968 0.00000 -0.00001 0.00000 -0.00001 0.01967 D20 -0.84170 0.00000 0.00002 -0.00000 0.00002 -0.84168 D21 -2.99535 0.00000 0.00002 -0.00000 0.00002 -2.99534 D22 1.21489 0.00000 0.00002 -0.00000 0.00002 1.21491 D23 2.27157 0.00000 0.00002 -0.00000 0.00002 2.27159 D24 0.11791 0.00000 0.00003 -0.00000 0.00002 0.11794 D25 -1.95503 0.00000 0.00003 -0.00000 0.00002 -1.95501 D26 -0.00365 -0.00000 -0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 0.00000 -0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 -0.00000 0.00000 -3.13483 D30 1.17677 0.00000 0.00000 -0.00000 0.00000 1.17677 D31 -1.31005 0.00000 -0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61581 -0.00000 -0.00000 -0.00000 -0.00000 -2.61581 D33 -2.99542 0.00000 0.00000 -0.00000 -0.00000 -2.99542 D34 0.80094 0.00000 -0.00000 -0.00000 -0.00000 0.80093 D35 -0.50482 0.00000 -0.00000 -0.00000 -0.00000 -0.50482 D36 -0.89807 0.00000 0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 0.00000 -0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 -0.00000 -0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 0.00000 0.00000 0.00000 0.00000 -0.03307 D40 -2.58384 0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44361 0.00000 0.00001 0.00000 0.00001 2.44362 D42 -0.10716 0.00000 0.00000 0.00000 0.00001 -0.10716 D43 0.08074 -0.00000 -0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 0.00000 -0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 0.00000 0.00000 -0.00000 -0.00000 0.19780 D47 -2.87878 -0.00000 -0.00001 0.00000 -0.00001 -2.87879 D48 0.27922 -0.00000 -0.00001 0.00000 -0.00001 0.27921 D49 -0.25759 -0.00000 -0.00001 0.00000 -0.00001 -0.25759 D50 2.90041 -0.00000 -0.00001 0.00000 -0.00001 2.90040 D51 2.30483 -0.00000 -0.00002 0.00000 -0.00001 2.30482 D52 -0.82036 -0.00000 -0.00001 0.00000 -0.00001 -0.82037 D53 0.02710 0.00000 0.00002 -0.00000 0.00001 0.02711 D54 3.06909 0.00000 0.00001 -0.00000 0.00001 3.06910 D55 -2.54459 0.00000 0.00001 -0.00000 0.00001 -2.54458 D56 0.49740 0.00000 0.00001 -0.00000 0.00001 0.49741 D57 1.18257 0.00000 0.00002 -0.00000 0.00002 1.18259 D58 -2.05862 0.00000 0.00002 -0.00000 0.00001 -2.05861 D59 -0.23422 -0.00000 0.00001 -0.00000 0.00000 -0.23422 D60 -2.57215 0.00000 0.00000 -0.00000 0.00000 -2.57215 D61 2.28111 -0.00000 -0.00000 0.00000 0.00000 2.28111 D62 -0.05682 -0.00000 -0.00000 0.00000 -0.00000 -0.05682 D63 3.12939 0.00000 0.00000 -0.00000 0.00000 3.12939 D64 -0.20669 0.00000 0.00000 -0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00000 0.00000 2.91833 D67 -2.84725 0.00000 0.00000 -0.00000 0.00000 -2.84725 D68 0.46481 -0.00000 0.00001 -0.00000 0.00000 0.46481 D69 0.48524 0.00000 0.00000 -0.00000 0.00000 0.48524 D70 -2.48589 0.00000 0.00000 -0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 0.00000 -0.00000 -0.25182 D72 2.70799 -0.00000 -0.00000 0.00000 -0.00000 2.70798 D73 2.79026 0.00000 -0.00001 0.00000 -0.00001 2.79025 D74 -0.24871 -0.00000 -0.00000 0.00000 -0.00000 -0.24871 D75 -0.05478 0.00000 0.00000 0.00001 0.00001 -0.05477 D76 3.07014 0.00000 0.00001 0.00001 0.00001 3.07015 D77 1.28103 -0.00000 0.00000 0.00001 0.00001 1.28104 D78 -1.87723 0.00000 0.00000 0.00001 0.00001 -1.87722 D79 -2.67222 -0.00000 0.00000 0.00001 0.00001 -2.67221 D80 0.45270 0.00000 0.00000 0.00001 0.00001 0.45272 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D83 -3.12192 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 -0.00000 -0.00000 0.00000 -0.00000 0.00956 D85 -2.95255 -0.00000 -0.00000 0.00001 0.00001 -2.95255 D86 0.18961 -0.00000 -0.00000 0.00001 0.00001 0.18961 D87 0.19958 -0.00000 -0.00000 0.00001 0.00001 0.19958 D88 -2.94145 0.00000 -0.00000 0.00001 0.00001 -2.94144 D89 -3.13207 0.00000 0.00000 -0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 0.00000 0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 -0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 0.00000 0.00000 -0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 -0.00000 0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 -0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 -0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.192036D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721809 5.243762 7.310626 2 9 0 -1.084167 8.017447 3.886579 3 9 0 3.937991 9.708416 4.055879 4 8 0 3.114096 5.633792 4.849460 5 1 0 3.284142 5.418552 3.910719 6 7 0 5.213019 7.482206 0.928339 7 7 0 4.354770 6.046525 2.436334 8 7 0 4.959644 7.083864 3.063287 9 7 0 2.065428 7.505617 8.473206 10 7 0 -0.534363 9.408720 15.377005 11 6 0 4.530784 6.334509 1.159230 12 6 0 5.460284 7.926986 2.149617 13 6 0 4.959978 7.156845 4.514395 14 6 0 3.561064 6.918540 5.052951 15 6 0 2.448744 8.030810 4.953226 16 6 0 1.090569 7.559636 4.614010 17 6 0 0.150192 8.435699 4.211090 18 6 0 0.392192 9.854512 4.357277 19 6 0 1.681699 10.263486 4.334105 20 6 0 2.691159 9.395239 4.469486 21 6 0 3.116204 7.540176 6.305738 22 6 0 2.334983 6.873593 7.367698 23 6 0 1.062600 5.467377 8.877206 24 6 0 1.343717 6.721202 9.345027 25 6 0 0.941886 7.282063 10.649763 26 6 0 0.408187 6.470601 11.658891 27 6 0 0.024739 7.012436 12.875021 28 6 0 0.177392 8.385442 13.100766 29 6 0 0.716103 9.205949 12.103685 30 6 0 1.093950 8.652881 10.890248 31 6 0 -0.216165 8.951372 14.359647 32 1 0 4.154087 5.693276 0.375758 33 1 0 5.983902 8.833304 2.413902 34 1 0 0.855413 6.507571 4.707216 35 1 0 -0.445373 10.491035 4.637731 36 1 0 3.761036 8.313032 6.711187 37 1 0 0.503662 4.675707 9.354125 38 1 0 0.298336 5.402908 11.505218 39 1 0 -0.386203 6.376952 13.651026 40 1 0 0.834972 10.268816 12.280741 41 1 0 1.511525 9.282076 10.113517 42 1 0 5.357482 8.124353 4.806937 43 1 0 5.603528 6.368712 4.913130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224072 0.000000 3 F 5.952980 5.301897 0.000000 4 O 2.854456 4.922841 4.232155 0.000000 5 H 3.745771 5.083007 4.341835 0.977998 0.000000 6 N 7.611358 6.977982 4.045148 4.816359 4.107777 7 N 5.597824 5.964041 4.025677 2.744594 1.927279 8 N 5.648844 6.170660 2.986183 2.949436 2.509724 9 N 2.566253 5.587403 5.279355 4.211291 5.163081 10 N 9.354340 11.587399 12.176192 11.763951 12.727064 11 C 6.849798 6.465168 4.486115 4.014450 3.156546 12 C 6.914614 6.771637 3.020713 4.248822 3.758898 13 C 4.686633 6.137302 2.786612 2.416452 2.488878 14 C 3.359291 4.913878 2.986575 1.375415 1.905609 15 C 3.722016 3.690444 2.416081 2.489810 2.934042 16 C 3.610190 2.338424 3.610619 2.803385 3.144936 17 C 4.718641 1.343088 3.998914 4.128308 4.360624 18 C 5.634640 2.403331 3.561582 5.046333 5.314182 19 C 5.836002 3.590959 2.340163 4.873542 5.120593 20 C 5.123131 4.060934 1.350459 3.804174 4.059297 21 C 2.868389 4.870650 3.230861 2.398968 3.203999 22 C 1.742294 5.011704 4.644782 2.913013 3.868947 23 C 1.714274 6.001485 7.035587 4.523170 5.440922 24 C 2.542552 6.113062 6.605209 4.952457 5.915561 25 C 3.989084 7.098333 7.638268 6.409275 7.373843 26 C 4.705120 8.064037 8.986031 7.374994 8.331392 27 C 6.080358 9.112179 10.017939 8.709444 9.670723 28 C 6.766173 9.307426 9.884449 9.180406 10.144521 29 C 6.299507 8.495548 8.683329 8.434125 9.384237 30 C 4.982971 7.362021 7.477387 7.048902 7.998229 31 C 8.197000 10.550393 11.135428 10.608517 11.572081 32 H 7.362773 6.720636 5.450811 4.593379 3.650784 33 H 7.418096 7.265811 2.765441 4.940102 4.603227 34 H 3.020860 2.591360 4.491318 2.425978 2.778326 35 H 6.274945 2.662879 4.490537 6.025567 6.337817 36 H 3.733389 5.616207 3.004841 3.326092 4.055622 37 H 2.445907 6.601703 8.074291 5.293798 6.157399 38 H 4.432404 8.172563 9.342223 7.230555 8.160374 39 H 6.777058 9.925865 11.039210 9.501155 10.452921 40 H 7.123180 8.900208 8.808582 9.049960 9.979016 41 H 4.920203 6.863793 6.539455 6.602158 7.519554 42 H 5.271089 6.507944 2.255726 3.352236 3.524672 43 H 4.699068 6.964008 3.829167 2.596427 2.699479 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175140 6.619204 6.149926 0.000000 10 N 15.668689 14.236185 13.682717 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806646 15.402974 12 C 1.323061 2.200114 1.340256 7.189602 14.597778 13 C 3.609666 2.432575 1.452942 4.916528 12.379622 14 C 4.478739 2.870028 2.437647 3.778854 11.382426 15 C 4.913441 3.728950 3.282255 3.579528 10.929444 16 C 5.530349 4.205566 4.195336 3.980787 11.040905 17 C 6.108832 5.151348 5.125986 4.764328 11.229117 18 C 6.373839 5.821753 5.496591 5.025723 11.067594 19 C 5.639591 5.341311 4.740242 4.988512 11.295450 20 C 4.749652 4.256195 3.530704 4.471240 11.374452 21 C 5.772038 4.328663 3.757656 2.408992 9.955199 22 C 7.079467 5.392767 5.045891 1.301639 8.877444 23 C 9.190757 7.256627 7.183429 2.307229 7.767359 24 C 9.294691 7.566483 7.257184 1.377042 6.865471 25 C 10.620204 8.979685 8.586984 2.459618 5.389694 26 C 11.800615 10.040464 9.745577 3.737151 4.831700 27 C 13.033118 11.342325 10.983102 4.876844 3.509231 28 C 13.203839 11.689787 11.194419 5.074749 2.595180 29 C 12.168891 10.801830 10.209784 4.229915 3.509901 30 C 10.843286 9.428399 8.869427 2.846415 4.832565 31 C 14.561406 13.095685 12.565203 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556620 16.150031 33 H 2.150959 3.228113 2.128696 7.337054 14.521051 34 H 5.849664 4.197019 4.458624 4.079573 11.144171 35 H 7.404732 6.902260 6.580418 5.470623 10.794042 36 H 6.019956 4.874827 4.031711 2.575212 9.733827 37 H 10.052282 8.035298 8.076487 3.350152 7.730071 38 H 11.846855 9.955579 9.788749 4.091099 5.632997 39 H 13.944162 12.180120 11.881836 5.839024 3.491787 40 H 12.482368 11.275152 10.588592 4.862777 3.493093 41 H 10.065192 8.802952 8.150301 2.480571 5.648540 42 H 3.934050 3.307954 2.069108 4.966084 12.169215 43 H 4.155831 2.792440 2.085174 5.146343 12.506320 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536847 0.000000 14 C 4.054936 3.612941 1.517824 0.000000 15 C 4.648304 4.115868 2.694936 1.576181 0.000000 16 C 5.027079 5.030167 3.891592 2.589791 1.477062 17 C 5.737459 5.718875 4.986131 3.826820 2.449090 18 C 6.304432 5.854457 5.307236 4.375573 2.812552 19 C 5.799481 4.950649 4.520048 3.903513 2.440596 20 C 4.869300 3.899437 3.187470 2.689089 1.467800 21 C 5.471856 4.787240 2.599107 1.467585 1.586037 22 C 6.607361 6.172966 3.887438 2.619800 2.679882 23 C 8.505726 8.405341 6.089170 4.793029 4.887761 24 C 8.792850 8.376990 6.049970 4.835028 4.714242 25 C 10.190597 9.648022 7.335086 6.190037 5.939847 26 C 11.280834 10.866049 8.499033 7.333467 7.180813 27 C 12.570751 12.058849 9.709661 8.584824 8.346719 28 C 12.874728 12.167448 9.904966 8.852591 8.465649 29 C 11.940605 11.100741 8.933456 7.939704 7.450642 30 C 10.577306 9.797471 7.604986 6.570284 6.121329 31 C 14.269986 13.503935 11.266844 10.247656 9.819874 32 H 1.080236 3.137226 4.463161 4.871251 5.415300 33 H 3.151148 1.079553 2.875936 4.062148 4.426003 34 H 5.111410 5.455354 4.160071 2.758437 2.217991 35 H 7.357909 6.902307 6.352154 5.383927 3.811583 36 H 5.944013 4.883072 2.756833 2.175854 2.211829 37 H 9.280390 9.329729 7.031201 5.733944 5.865831 38 H 11.216994 10.979250 8.583636 7.387441 7.379615 39 H 13.424736 12.994861 10.614515 9.476346 9.296446 40 H 12.362273 11.380568 9.328245 8.420028 7.829776 41 H 9.898652 8.991811 6.910760 5.949474 5.391905 42 H 4.146413 2.666621 1.086123 2.177527 2.913916 43 H 3.904320 3.175806 1.092841 2.119792 3.566068 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781831 2.387771 1.353005 0.000000 20 C 2.439716 2.728369 2.347077 1.338354 0.000000 21 C 2.639226 3.739885 4.070981 3.655347 2.644568 22 C 3.098712 4.144594 4.660788 4.595741 3.858133 23 C 4.749018 5.605004 6.334521 6.635188 6.124402 24 C 4.811401 5.542682 5.966630 6.145840 5.721624 25 C 6.043961 6.588943 6.820193 7.023087 6.761752 26 C 7.161144 7.707005 8.047650 8.346275 8.090304 27 C 8.347438 8.780953 8.986900 9.287739 9.134581 28 C 8.575597 8.889860 8.868647 9.090893 9.046419 29 C 7.677617 7.950258 7.780256 7.900451 7.887818 30 C 6.370742 6.749000 6.679528 6.776615 6.657955 31 C 9.930857 10.168252 10.061469 10.287615 10.318180 32 H 5.552587 6.185615 6.878970 6.532077 5.709930 33 H 5.514292 6.117201 6.007228 4.923571 3.922162 34 H 1.082048 2.112146 3.396917 3.863788 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478095 4.393601 4.389323 3.711931 2.709434 37 H 5.579444 6.380697 7.197286 7.603397 7.135743 38 H 7.264148 7.900891 8.421320 8.772900 8.435984 39 H 9.232944 9.676702 9.953547 10.304678 10.143022 40 H 8.135339 8.303524 7.946633 7.991620 8.076154 41 H 5.778284 6.116226 5.891933 5.864616 5.767098 42 H 4.308442 5.250509 5.277286 4.279117 2.972928 43 H 4.677026 5.874026 6.294267 5.557453 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093734 4.721153 3.028611 2.508383 1.400587 27 C 7.279502 5.973869 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209333 4.270314 2.794514 29 C 6.492417 5.521796 4.950470 3.765377 2.422025 30 C 5.132773 4.136954 3.768390 2.486258 1.400036 31 C 8.829587 7.727410 6.620470 5.705550 4.229765 32 H 6.297055 7.320486 9.048920 9.455295 10.881069 33 H 5.004224 6.457180 8.793349 8.604231 9.780475 34 H 2.955117 3.066147 4.302760 4.668337 5.993428 35 H 4.916772 5.316859 6.744204 6.290559 6.954605 36 H 1.085129 2.129934 4.480061 3.913370 4.952059 37 H 4.931858 3.482862 1.080094 2.211295 2.943435 38 H 6.288313 4.840446 2.737645 2.738091 2.162679 39 H 8.220292 6.865255 5.071066 4.653252 3.404501 40 H 6.953427 6.157561 5.889794 4.632796 3.404733 41 H 4.484238 3.744114 4.035087 2.678957 2.147580 42 H 2.758803 4.154203 6.486342 6.218795 7.371944 43 H 3.081958 4.118640 6.094779 6.157268 7.448092 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914071 13.229636 13.601018 12.716245 11.343642 33 H 11.051733 12.176297 12.170669 11.035419 9.787371 34 H 6.966144 8.225445 8.627733 7.874541 6.548980 35 H 8.135672 8.954028 8.743244 7.664264 6.696439 36 H 6.254272 7.324228 7.326286 6.256832 4.969245 37 H 2.922791 4.252808 5.282604 5.303613 4.304187 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612764 9.734911 9.782080 8.715204 7.447398 43 H 8.515118 9.743150 10.027339 9.145541 7.828133 31 32 33 34 35 31 C 0.000000 32 H 15.008779 0.000000 33 H 13.459405 4.166778 0.000000 34 H 10.014482 5.505075 6.080274 0.000000 35 H 9.845748 7.895438 7.002076 4.191046 0.000000 36 H 8.644336 6.866970 4.866054 3.964623 5.170764 37 H 6.622289 9.745364 9.771660 5.007316 7.547389 38 H 4.583020 11.782020 11.258122 6.909663 8.579308 39 H 2.675573 14.046864 13.148569 9.030526 9.908011 40 H 2.676266 13.178797 11.221706 8.456101 7.752694 41 H 4.596074 10.709181 8.915583 6.111991 5.939298 42 H 11.090706 5.195541 2.573253 4.784616 6.269206 43 H 11.391911 4.810909 3.530587 4.754606 7.325204 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591042 2.279952 0.000000 39 H 8.313204 4.706321 2.453946 0.000000 40 H 6.588389 6.321211 4.956457 4.302970 0.000000 41 H 4.192278 4.776096 4.296114 4.955309 2.475528 42 H 2.492069 7.491972 8.824295 10.689305 8.994974 43 H 3.226169 6.971179 8.516658 10.593761 9.603729 41 42 43 41 H 0.000000 42 H 6.655186 0.000000 43 H 7.230228 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257178 0.0643489 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7251869710 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6910433088 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2242 2159. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2150 374. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001366 -0.000000203 -0.000000081 2 9 -0.000000271 -0.000001747 -0.000000023 3 9 -0.000001256 0.000001166 0.000000141 4 8 0.000001084 0.000000558 -0.000000050 5 1 0.000001288 0.000000772 -0.000000106 6 7 0.000000105 0.000001979 -0.000000006 7 7 0.000000908 0.000001485 -0.000000036 8 7 0.000000304 0.000001752 0.000000003 9 7 0.000000093 -0.000000153 -0.000000010 10 7 -0.000001118 -0.000001965 0.000000017 11 6 0.000000821 0.000001643 -0.000000056 12 6 -0.000000131 0.000002134 0.000000124 13 6 0.000000348 0.000001676 0.000000005 14 6 0.000000561 0.000001085 -0.000000037 15 6 -0.000000443 0.000000134 -0.000000025 16 6 0.000000121 -0.000000517 -0.000000024 17 6 -0.000000385 -0.000001051 0.000000056 18 6 -0.000001457 -0.000001027 0.000000114 19 6 -0.000001341 -0.000000014 0.000000131 20 6 -0.000000887 0.000000351 0.000000003 21 6 -0.000000081 0.000000545 0.000000128 22 6 0.000000452 0.000000084 -0.000000102 23 6 0.000001131 -0.000000722 -0.000000091 24 6 0.000000484 -0.000000609 -0.000000036 25 6 0.000000141 -0.000000890 -0.000000002 26 6 0.000000580 -0.000001217 -0.000000068 27 6 0.000000268 -0.000001560 -0.000000094 28 6 -0.000000502 -0.000001436 -0.000000033 29 6 -0.000000961 -0.000001054 0.000000034 30 6 -0.000000650 -0.000000783 0.000000040 31 6 -0.000000915 -0.000001627 0.000000133 32 1 0.000001169 0.000001440 -0.000000062 33 1 -0.000000669 0.000002424 0.000000085 34 1 0.000000648 -0.000000616 -0.000000059 35 1 -0.000001666 -0.000001365 0.000000089 36 1 -0.000000415 0.000000960 0.000000019 37 1 0.000001647 -0.000001075 -0.000000147 38 1 0.000001192 -0.000001277 -0.000000123 39 1 0.000000609 -0.000001777 -0.000000075 40 1 -0.000001591 -0.000001000 0.000000112 41 1 -0.000001005 -0.000000513 0.000000078 42 1 -0.000000284 0.000001926 0.000000058 43 1 0.000000705 0.000002086 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002424 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 0.000000201 RMS 0.000000032 Search for a local minimum. Step number 191 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= -3.91D-11 DEPred=-6.19D-11 R= 6.32D-01 Trust test= 6.32D-01 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.71474026D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79885 0.20115 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 -0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 -0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 0.00000 -0.00000 0.00000 0.00000 2.59916 R7 2.56054 -0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 0.00000 -0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 -0.00000 -0.00000 0.00000 0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 0.00000 0.00000 -0.00000 -0.00000 2.97855 R22 2.77333 0.00000 -0.00000 0.00000 0.00000 2.77334 R23 2.79124 -0.00000 -0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 -0.00000 0.00000 0.00000 2.77374 R25 2.99718 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 0.00000 0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 0.00000 -0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 -0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 0.00000 -0.00000 2.04898 R41 2.64522 0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 -0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 -0.00000 0.00000 0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 0.00000 -0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 -0.00000 0.00000 0.00000 1.91029 A6 2.09533 0.00000 -0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 0.00000 0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 -0.00000 0.00000 0.00000 2.14411 A15 1.92439 0.00000 -0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 -0.00000 0.00000 0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 -0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 -0.00000 0.00000 0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09335 A31 2.09810 0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 -0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 0.00000 2.08388 A37 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 -0.00000 0.00000 0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 0.00000 0.00000 2.16626 A40 2.11885 -0.00000 -0.00000 0.00000 0.00000 2.11885 A41 2.05895 0.00000 -0.00000 0.00000 0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 -0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07705 0.00000 -0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 0.00000 0.00000 2.08860 A65 2.09908 0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 -0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 -0.00000 0.00001 0.00001 3.13246 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84933 -0.00000 0.00000 -0.00001 -0.00001 -0.84934 D6 1.68033 0.00000 0.00000 -0.00001 -0.00001 1.68032 D7 2.90252 -0.00000 0.00000 -0.00001 -0.00001 2.90251 D8 -0.00796 0.00000 -0.00000 0.00000 0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 0.00000 0.00000 3.13446 D10 0.00703 0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 0.00000 -0.00000 0.00000 0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 0.00000 0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 -0.00000 0.00000 -0.00000 -0.00000 0.01967 D20 -0.84168 -0.00000 -0.00000 0.00001 0.00001 -0.84167 D21 -2.99534 -0.00000 -0.00000 0.00001 0.00001 -2.99533 D22 1.21491 0.00000 -0.00000 0.00001 0.00001 1.21492 D23 2.27159 -0.00000 -0.00000 0.00002 0.00001 2.27161 D24 0.11794 -0.00000 -0.00000 0.00002 0.00001 0.11795 D25 -1.95501 0.00000 -0.00000 0.00002 0.00001 -1.95499 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 0.00000 -0.00001 -0.00001 -3.13043 D28 -0.00254 0.00000 -0.00000 0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 -0.00000 0.00000 0.00000 -3.13482 D30 1.17677 0.00000 -0.00000 0.00001 0.00001 1.17678 D31 -1.31006 0.00000 0.00000 0.00000 0.00001 -1.31005 D32 -2.61581 -0.00000 0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 0.00000 0.00000 0.00000 0.00000 0.80094 D35 -0.50482 -0.00000 0.00000 0.00000 0.00000 -0.50482 D36 -0.89807 0.00000 0.00000 0.00000 0.00000 -0.89806 D37 2.89829 0.00000 0.00000 0.00000 0.00000 2.89829 D38 1.59253 -0.00000 0.00000 0.00000 0.00000 1.59253 D39 -0.03307 0.00000 -0.00000 -0.00000 -0.00000 -0.03307 D40 -2.58384 0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44362 0.00000 -0.00000 0.00000 -0.00000 2.44362 D42 -0.10716 0.00000 -0.00000 -0.00000 -0.00000 -0.10716 D43 0.08074 -0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 0.00000 0.00000 0.00000 0.00000 0.19780 D47 -2.87879 -0.00000 0.00000 -0.00001 -0.00001 -2.87880 D48 0.27921 0.00000 0.00000 -0.00001 -0.00001 0.27920 D49 -0.25759 -0.00000 0.00000 -0.00001 -0.00001 -0.25760 D50 2.90040 -0.00000 0.00000 -0.00001 -0.00001 2.90040 D51 2.30482 -0.00000 0.00000 -0.00002 -0.00001 2.30481 D52 -0.82037 -0.00000 0.00000 -0.00001 -0.00001 -0.82038 D53 0.02711 0.00000 -0.00000 0.00002 0.00001 0.02712 D54 3.06910 0.00000 -0.00000 0.00001 0.00001 3.06911 D55 -2.54458 -0.00000 -0.00000 0.00001 0.00001 -2.54457 D56 0.49741 0.00000 -0.00000 0.00001 0.00001 0.49742 D57 1.18259 -0.00000 -0.00000 0.00002 0.00001 1.18260 D58 -2.05861 0.00000 -0.00000 0.00002 0.00001 -2.05859 D59 -0.23422 -0.00000 -0.00000 0.00001 0.00000 -0.23421 D60 -2.57215 -0.00000 -0.00000 0.00000 0.00000 -2.57215 D61 2.28111 -0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05682 -0.00000 0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 -0.00000 0.00000 0.00000 3.12939 D64 -0.20668 0.00000 -0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 -0.00000 0.00000 0.00000 2.91833 D67 -2.84725 -0.00000 -0.00000 0.00000 0.00000 -2.84724 D68 0.46481 -0.00000 -0.00000 0.00000 0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 0.00000 0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 0.00000 0.00000 -0.00000 -0.00000 2.70798 D73 2.79025 0.00000 0.00000 -0.00001 -0.00000 2.79024 D74 -0.24871 0.00000 0.00000 -0.00001 -0.00000 -0.24872 D75 -0.05477 -0.00000 -0.00000 -0.00002 -0.00002 -0.05480 D76 3.07015 -0.00000 -0.00000 -0.00002 -0.00002 3.07013 D77 1.28104 -0.00000 -0.00000 -0.00002 -0.00002 1.28101 D78 -1.87722 -0.00000 -0.00000 -0.00002 -0.00002 -1.87724 D79 -2.67221 -0.00000 -0.00000 -0.00002 -0.00002 -2.67223 D80 0.45272 -0.00000 -0.00000 -0.00002 -0.00002 0.45270 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 -0.00000 0.00000 3.13899 D83 -3.12191 0.00000 -0.00000 -0.00000 -0.00000 -3.12192 D84 0.00956 -0.00000 0.00000 -0.00000 -0.00000 0.00956 D85 -2.95255 -0.00000 -0.00000 -0.00003 -0.00003 -2.95258 D86 0.18961 -0.00000 -0.00000 -0.00003 -0.00003 0.18958 D87 0.19958 -0.00000 -0.00000 -0.00003 -0.00003 0.19956 D88 -2.94144 -0.00000 -0.00000 -0.00003 -0.00003 -2.94147 D89 -3.13207 0.00000 -0.00000 0.00000 0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12472 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 0.00000 -0.00000 0.00000 0.00000 0.00335 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 -0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 -0.00000 0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-7.840817D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721791 5.243773 7.310619 2 9 0 -1.084176 8.017413 3.886568 3 9 0 3.937967 9.708417 4.055857 4 8 0 3.114107 5.633792 4.849467 5 1 0 3.284152 5.418551 3.910726 6 7 0 5.213041 7.482210 0.928345 7 7 0 4.354775 6.046537 2.436339 8 7 0 4.959650 7.083874 3.063293 9 7 0 2.065428 7.505620 8.473208 10 7 0 -0.534339 9.408718 15.377017 11 6 0 4.530799 6.334517 1.159235 12 6 0 5.460301 7.926991 2.149625 13 6 0 4.959978 7.156858 4.514401 14 6 0 3.561065 6.918546 5.052952 15 6 0 2.448735 8.030803 4.953215 16 6 0 1.090565 7.559617 4.613996 17 6 0 0.150180 8.435674 4.211079 18 6 0 0.392169 9.854488 4.357270 19 6 0 1.681673 10.263471 4.334095 20 6 0 2.691141 9.395233 4.469471 21 6 0 3.116192 7.540184 6.305734 22 6 0 2.334975 6.873599 7.367695 23 6 0 1.062585 5.467385 8.877201 24 6 0 1.343713 6.721206 9.345027 25 6 0 0.941889 7.282065 10.649766 26 6 0 0.408152 6.470610 11.658879 27 6 0 0.024710 7.012443 12.875011 28 6 0 0.177407 8.385442 13.100774 29 6 0 0.716155 9.205943 12.103708 30 6 0 1.093995 8.652876 10.890268 31 6 0 -0.216145 8.951371 14.359657 32 1 0 4.154102 5.693284 0.375762 33 1 0 5.983923 8.833307 2.413910 34 1 0 0.855417 6.507550 4.707200 35 1 0 -0.445400 10.491005 4.637728 36 1 0 3.761015 8.313049 6.711181 37 1 0 0.503644 4.675717 9.354117 38 1 0 0.298265 5.402923 11.505192 39 1 0 -0.386262 6.376964 13.651005 40 1 0 0.835057 10.268803 12.280776 41 1 0 1.511598 9.282066 10.113548 42 1 0 5.357475 8.124370 4.806941 43 1 0 5.603532 6.368730 4.913141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224046 0.000000 3 F 5.952979 5.301894 0.000000 4 O 2.854457 4.922846 4.232154 0.000000 5 H 3.745770 5.083007 4.341830 0.977998 0.000000 6 N 7.611363 6.977999 4.045138 4.816365 4.107785 7 N 5.597824 5.964034 4.025660 2.744595 1.927282 8 N 5.648848 6.170666 2.986176 2.949439 2.509729 9 N 2.566253 5.587415 5.279366 4.211290 5.163079 10 N 9.354340 11.587428 12.176206 11.763951 12.727064 11 C 6.849800 6.465170 4.486098 4.014454 3.156552 12 C 6.914620 6.771657 3.020712 4.248828 3.758906 13 C 4.686640 6.137307 2.786615 2.416452 2.488881 14 C 3.359294 4.913881 2.986575 1.375416 1.905609 15 C 3.722007 3.690444 2.416082 2.489808 2.934035 16 C 3.610174 2.338424 3.610617 2.803386 3.144929 17 C 4.718617 1.343088 3.998912 4.128311 4.360622 18 C 5.634613 2.403332 3.561582 5.046334 5.314180 19 C 5.835981 3.590958 2.340164 4.873542 5.120589 20 C 5.123122 4.060934 1.350458 3.804173 4.059292 21 C 2.868389 4.870648 3.230866 2.398968 3.203998 22 C 1.742294 5.011702 4.644787 2.913012 3.868946 23 C 1.714274 6.001470 7.035590 4.523171 5.440921 24 C 2.542552 6.113066 6.605217 4.952456 5.915560 25 C 3.989084 7.098347 7.638278 6.409275 7.373842 26 C 4.705119 8.064023 8.986041 7.374995 8.331391 27 C 6.080357 9.112174 10.017950 8.709444 9.670722 28 C 6.766173 9.307450 9.884462 9.180405 10.144520 29 C 6.299508 8.495598 8.683343 8.434123 9.384236 30 C 4.982972 7.362069 7.477400 7.048900 7.998228 31 C 8.197001 10.550420 11.135441 10.608516 11.572081 32 H 7.362774 6.720632 5.450790 4.593383 3.650789 33 H 7.418105 7.265840 2.765455 4.940109 4.603236 34 H 3.020848 2.591360 4.491315 2.425979 2.778316 35 H 6.274912 2.662882 4.490537 6.025566 6.337814 36 H 3.733392 5.616202 3.004848 3.326092 4.055622 37 H 2.445906 6.601682 8.074293 5.293798 6.157397 38 H 4.432404 8.172523 9.342232 7.230556 8.160373 39 H 6.777057 9.925844 11.039220 9.501155 10.452920 40 H 7.123180 8.900278 8.808597 9.049959 9.979016 41 H 4.920204 6.863867 6.539469 6.602157 7.519554 42 H 5.271095 6.507949 2.255734 3.352236 3.524674 43 H 4.699079 6.964011 3.829171 2.596426 2.699482 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175143 6.619201 6.149925 0.000000 10 N 15.668693 14.236181 13.682713 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806646 15.402976 12 C 1.323061 2.200114 1.340256 7.189605 14.597778 13 C 3.609666 2.432576 1.452942 4.916524 12.379614 14 C 4.478741 2.870024 2.437646 3.778854 11.382426 15 C 4.913443 3.728936 3.282252 3.579538 10.929457 16 C 5.530355 4.205553 4.195335 3.980803 11.040929 17 C 6.108846 5.151339 5.125991 4.764339 11.229139 18 C 6.373855 5.821745 5.496596 5.025726 11.067609 19 C 5.639601 5.341300 4.740244 4.988514 11.295462 20 C 4.749654 4.256180 3.530701 4.471248 11.374465 21 C 5.772040 4.328659 3.757656 2.408992 9.955199 22 C 7.079470 5.392764 5.045891 1.301639 8.877445 23 C 9.190762 7.256627 7.183431 2.307229 7.767360 24 C 9.294695 7.566482 7.257184 1.377042 6.865472 25 C 10.620208 8.979683 8.586982 2.459618 5.389694 26 C 11.800621 10.040464 9.745580 3.737153 4.831700 27 C 13.033123 11.342324 10.983103 4.876846 3.509231 28 C 13.203842 11.689784 11.194416 5.074749 2.595180 29 C 12.168893 10.801825 10.209776 4.229913 3.509902 30 C 10.843288 9.428394 8.869420 2.846412 4.832565 31 C 14.561409 13.095682 12.565200 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556620 16.150034 33 H 2.150959 3.228113 2.128696 7.337059 14.521053 34 H 5.849666 4.197005 4.458622 4.079594 11.144200 35 H 7.404750 6.902253 6.580422 5.470621 10.794054 36 H 6.019956 4.874824 4.031711 2.575207 9.733821 37 H 10.052286 8.035298 8.076490 3.350153 7.730073 38 H 11.846862 9.955582 9.788758 4.091104 5.632997 39 H 13.944168 12.180121 11.881841 5.839026 3.491787 40 H 12.482369 11.275145 10.588581 4.862774 3.493093 41 H 10.065193 8.802945 8.150289 2.480565 5.648541 42 H 3.934048 3.307953 2.069108 4.966078 12.169204 43 H 4.155829 2.792446 2.085175 5.146336 12.506306 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054935 3.612944 1.517824 0.000000 15 C 4.648296 4.115875 2.694936 1.576178 0.000000 16 C 5.027072 5.030178 3.891593 2.589792 1.477062 17 C 5.737458 5.718893 4.986134 3.826821 2.449090 18 C 6.304433 5.854478 5.307238 4.375572 2.812551 19 C 5.799477 4.950665 4.520049 3.903510 2.440595 20 C 4.869290 3.899445 3.187470 2.689088 1.467800 21 C 5.471855 4.787245 2.599108 1.467586 1.586037 22 C 6.607361 6.172970 3.887437 2.619800 2.679883 23 C 8.505728 8.405346 6.089173 4.793031 4.887759 24 C 8.792851 8.376994 6.049969 4.835029 4.714247 25 C 10.190598 9.648024 7.335082 6.190037 5.939855 26 C 11.280836 10.866056 8.499037 7.333470 7.180815 27 C 12.570753 12.058854 9.709662 8.584826 8.346724 28 C 12.874729 12.167449 9.904959 8.852591 8.465661 29 C 11.940606 11.100739 8.933441 7.939701 7.450660 30 C 10.577306 9.797468 7.604971 6.570281 6.121347 31 C 14.269987 13.503936 11.266836 10.247656 9.819887 32 H 1.080236 3.137226 4.463162 4.871249 5.415288 33 H 3.151148 1.079554 2.875935 4.062154 4.426018 34 H 5.111401 5.455361 4.160072 2.758440 2.217991 35 H 7.357912 6.902328 6.352154 5.383924 3.811581 36 H 5.944011 4.883074 2.756835 2.175855 2.211829 37 H 9.280392 9.329735 7.031205 5.733945 5.865827 38 H 11.216997 10.979261 8.583649 7.387447 7.379612 39 H 13.424738 12.994869 10.614521 9.476350 9.296447 40 H 12.362273 11.380562 9.328224 8.420023 7.829799 41 H 9.898653 8.991805 6.910737 5.949468 5.391931 42 H 4.146412 2.666620 1.086123 2.177527 2.913918 43 H 3.904323 3.175801 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728369 2.347078 1.338354 0.000000 21 C 2.639228 3.739881 4.070973 3.655339 2.644567 22 C 3.098715 4.144591 4.660779 4.595734 3.858133 23 C 4.749014 5.604990 6.334501 6.635173 6.124399 24 C 4.811410 5.542684 5.966625 6.145836 5.721628 25 C 6.043977 6.588954 6.820195 7.023088 6.761760 26 C 7.161145 7.706994 8.047633 8.346264 8.090305 27 C 8.347444 8.780949 8.986889 9.287732 9.134585 28 C 8.575618 8.889878 8.868657 9.090900 9.046431 29 C 7.677652 7.950298 7.780288 7.900473 7.887836 30 C 6.370778 6.749040 6.679558 6.776636 6.657973 31 C 9.930880 10.168273 10.061482 10.287625 10.318193 32 H 5.552575 6.185608 6.878965 6.532068 5.709915 33 H 5.514310 6.117228 6.007259 4.923599 3.922181 34 H 1.082048 2.112145 3.396917 3.863787 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478096 4.393595 4.389312 3.711920 2.709431 37 H 5.579436 6.380679 7.197263 7.603379 7.135737 38 H 7.264134 7.900861 8.421285 8.772878 8.435980 39 H 9.232941 9.676686 9.953524 10.304664 10.143023 40 H 8.135385 8.303580 7.946683 7.991654 8.076178 41 H 5.778336 6.116288 5.891988 5.864654 5.767125 42 H 4.308445 5.250513 5.277289 4.279119 2.972931 43 H 4.677027 5.874028 6.294268 5.557453 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093737 4.721155 3.028609 2.508383 1.400587 27 C 7.279504 5.973871 4.409861 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794514 29 C 6.492413 5.521795 4.950472 3.765377 2.422025 30 C 5.132769 4.136953 3.768392 2.486258 1.400036 31 C 8.829586 7.727411 6.620470 5.705550 4.229765 32 H 6.297052 7.320485 9.048921 9.455296 10.881070 33 H 5.004232 6.457187 8.793357 8.604237 9.780479 34 H 2.955122 3.066157 4.302763 4.668353 5.993450 35 H 4.916761 5.316845 6.744176 6.290547 6.954601 36 H 1.085129 2.129933 4.480063 3.913369 4.952055 37 H 4.931858 3.482863 1.080094 2.211295 2.943436 38 H 6.288319 4.840450 2.737641 2.738092 2.162679 39 H 8.220296 6.865257 5.071064 4.653253 3.404501 40 H 6.953421 6.157559 5.889797 4.632796 3.404733 41 H 4.484230 3.744111 4.035090 2.678957 2.147580 42 H 2.758804 4.154202 6.486344 6.218792 7.371938 43 H 3.081960 4.118640 6.094785 6.157265 7.448085 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453900 1.435251 2.454241 3.720514 32 H 11.914072 13.229637 13.601020 12.716248 11.343645 33 H 11.051742 12.176305 12.170672 11.035416 9.787369 34 H 6.966151 8.225456 8.627761 7.874582 6.549021 35 H 8.135644 8.954007 8.743251 7.664297 6.696471 36 H 6.254277 7.324230 7.326280 6.256818 4.969230 37 H 2.922787 4.252806 5.282606 5.303617 4.304192 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612768 9.734912 9.782071 8.715185 7.447378 43 H 8.515124 9.743152 10.027327 9.145517 7.828109 31 32 33 34 35 31 C 0.000000 32 H 15.008781 0.000000 33 H 13.459407 4.166778 0.000000 34 H 10.014511 5.505062 6.080287 0.000000 35 H 9.845758 7.895436 7.002108 4.191046 0.000000 36 H 8.644330 6.866966 4.866059 3.964627 5.170748 37 H 6.622291 9.745366 9.771668 5.007315 7.547357 38 H 4.583020 11.782020 11.258137 6.909654 8.579259 39 H 2.675574 14.046864 13.148580 9.030529 9.907976 40 H 2.676266 13.178801 11.221698 8.456152 7.752750 41 H 4.596074 10.709185 8.915576 6.112046 5.939359 42 H 11.090696 5.195540 2.573252 4.784619 6.269207 43 H 11.391898 4.810913 3.530579 4.754606 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552095 0.000000 38 H 6.591055 2.279941 0.000000 39 H 8.313211 4.706317 2.453945 0.000000 40 H 6.588368 6.321217 4.956457 4.302971 0.000000 41 H 4.192251 4.776103 4.296115 4.955309 2.475528 42 H 2.492070 7.491975 8.824310 10.689312 8.994946 43 H 3.226173 6.971186 8.516677 10.593770 9.603696 41 42 43 41 H 0.000000 42 H 6.655156 0.000000 43 H 7.230192 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257176 0.0643487 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7251341020 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6909904390 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000020 -0.000021 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2304. 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 3.55D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1700 217. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001283 -0.000000402 -0.000000155 2 9 -0.000000111 -0.000001696 0.000000011 3 9 -0.000001174 0.000001128 0.000000081 4 8 0.000001268 0.000000707 -0.000000183 5 1 0.000001257 0.000000801 -0.000000010 6 7 0.000000284 0.000002007 0.000000026 7 7 0.000000986 0.000001521 -0.000000082 8 7 0.000000458 0.000001780 0.000000156 9 7 -0.000000038 -0.000000057 0.000000000 10 7 -0.000001170 -0.000001870 0.000000127 11 6 0.000000678 0.000001614 -0.000000008 12 6 -0.000000348 0.000002114 -0.000000124 13 6 0.000000287 0.000001821 -0.000000102 14 6 0.000000130 0.000000468 0.000000065 15 6 -0.000000032 0.000000583 -0.000000095 16 6 -0.000000016 -0.000000466 0.000000028 17 6 -0.000000624 -0.000001170 -0.000000004 18 6 -0.000001209 -0.000000841 0.000000020 19 6 -0.000001537 -0.000000087 0.000000044 20 6 -0.000001123 0.000000271 0.000000328 21 6 0.000000292 0.000000669 -0.000000080 22 6 0.000000288 0.000000041 0.000000075 23 6 0.000001304 -0.000000733 -0.000000197 24 6 0.000000487 -0.000000547 -0.000000042 25 6 0.000000104 -0.000000839 -0.000000058 26 6 0.000000600 -0.000001246 -0.000000085 27 6 0.000000234 -0.000001427 0.000000055 28 6 -0.000000534 -0.000001414 0.000000019 29 6 -0.000001005 -0.000001043 0.000000084 30 6 -0.000000659 -0.000000815 0.000000053 31 6 -0.000000806 -0.000001846 -0.000000099 32 1 0.000001173 0.000001434 -0.000000051 33 1 -0.000000659 0.000002379 0.000000142 34 1 0.000000656 -0.000000675 -0.000000073 35 1 -0.000001651 -0.000001443 0.000000125 36 1 -0.000000433 0.000000877 0.000000095 37 1 0.000001674 -0.000001031 -0.000000156 38 1 0.000001244 -0.000001265 -0.000000099 39 1 0.000000658 -0.000001750 -0.000000093 40 1 -0.000001618 -0.000001031 0.000000105 41 1 -0.000001017 -0.000000530 0.000000056 42 1 -0.000000305 0.000001943 0.000000071 43 1 0.000000721 0.000002063 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002379 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 0.000000155 RMS 0.000000044 Search for a local minimum. Step number 192 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= 7.73D-12 DEPred=-7.84D-12 R=-9.86D-01 Trust test=-9.86D-01 RLast= 9.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.87214194D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38950859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05247 0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 0.00000 0.00000 0.00000 2.97855 R22 2.77334 -0.00000 0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99718 0.00000 0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 -0.00000 0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92440 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07615 A30 2.09335 -0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 0.00000 0.00000 0.00000 0.00000 2.09810 A32 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 -0.00000 0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 0.00000 0.00000 -0.00001 -0.00001 2.12945 A47 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 -0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 -0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 0.00000 0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 -0.00000 0.00000 0.00000 0.00000 2.07705 A61 2.10750 0.00000 0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D2 3.13246 -0.00000 0.00000 -0.00001 -0.00001 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 0.00000 -0.00000 -0.00000 3.12291 D5 -0.84934 0.00000 0.00000 0.00001 0.00001 -0.84933 D6 1.68032 -0.00000 0.00000 0.00001 0.00001 1.68033 D7 2.90251 0.00000 0.00000 0.00001 0.00001 2.90252 D8 -0.00796 -0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 0.00000 0.00000 0.00000 0.00000 3.11801 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 0.00000 -0.00000 -0.00000 0.01966 D20 -0.84167 0.00000 0.00000 -0.00000 -0.00000 -0.84167 D21 -2.99533 -0.00000 0.00000 -0.00000 -0.00000 -2.99533 D22 1.21492 -0.00000 0.00000 -0.00000 -0.00000 1.21492 D23 2.27161 0.00000 0.00000 0.00000 0.00000 2.27161 D24 0.11795 -0.00000 0.00000 0.00000 0.00000 0.11795 D25 -1.95499 -0.00000 0.00000 0.00000 0.00000 -1.95499 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 0.00001 0.00001 -3.13042 D28 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17678 -0.00000 0.00000 -0.00001 -0.00001 1.17677 D31 -1.31005 -0.00000 0.00000 -0.00001 -0.00001 -1.31006 D32 -2.61581 -0.00000 0.00000 -0.00001 -0.00001 -2.61582 D33 -2.99542 -0.00000 0.00000 -0.00001 -0.00001 -2.99543 D34 0.80094 -0.00000 0.00000 -0.00001 -0.00001 0.80093 D35 -0.50482 0.00000 0.00000 -0.00001 -0.00001 -0.50483 D36 -0.89806 -0.00000 0.00000 -0.00001 -0.00001 -0.89807 D37 2.89829 -0.00000 0.00000 -0.00001 -0.00001 2.89828 D38 1.59253 0.00000 0.00000 -0.00001 -0.00001 1.59253 D39 -0.03307 0.00000 0.00000 0.00001 0.00001 -0.03306 D40 -2.58384 -0.00000 0.00000 0.00001 0.00001 -2.58384 D41 2.44362 0.00000 0.00000 0.00001 0.00001 2.44363 D42 -0.10716 -0.00000 0.00000 0.00001 0.00001 -0.10715 D43 0.08074 0.00000 0.00000 -0.00001 -0.00001 0.08073 D44 2.67714 -0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 0.00000 -0.00001 -0.00001 -2.39861 D46 0.19780 -0.00000 0.00000 -0.00001 -0.00001 0.19780 D47 -2.87880 -0.00000 0.00000 0.00000 0.00000 -2.87880 D48 0.27920 -0.00000 0.00000 0.00000 0.00000 0.27920 D49 -0.25760 0.00000 0.00000 0.00000 0.00000 -0.25760 D50 2.90040 0.00000 0.00000 0.00000 0.00000 2.90040 D51 2.30481 0.00000 0.00000 0.00001 0.00001 2.30481 D52 -0.82038 0.00000 0.00000 0.00000 0.00000 -0.82038 D53 0.02712 0.00000 0.00000 -0.00000 -0.00000 0.02712 D54 3.06911 -0.00000 0.00000 -0.00001 -0.00001 3.06911 D55 -2.54457 0.00000 0.00000 0.00000 0.00000 -2.54457 D56 0.49742 -0.00000 0.00000 -0.00000 -0.00000 0.49742 D57 1.18260 0.00000 0.00000 0.00000 0.00000 1.18260 D58 -2.05859 -0.00000 0.00000 -0.00000 -0.00000 -2.05860 D59 -0.23421 0.00000 0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57215 0.00000 0.00000 0.00000 0.00000 -2.57215 D61 2.28111 0.00000 0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 0.00000 0.00000 0.00000 -0.05682 D63 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 0.00000 0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 0.00000 -0.00000 -0.00000 -2.84725 D68 0.46482 0.00000 0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 -0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 0.00000 -0.00000 -0.00000 2.70798 D73 2.79024 -0.00000 0.00000 -0.00000 -0.00000 2.79024 D74 -0.24872 0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05480 0.00000 0.00000 0.00004 0.00004 -0.05475 D76 3.07013 0.00000 0.00000 0.00004 0.00004 3.07017 D77 1.28101 0.00000 0.00000 0.00004 0.00004 1.28106 D78 -1.87724 0.00000 0.00000 0.00004 0.00004 -1.87721 D79 -2.67223 0.00000 0.00000 0.00004 0.00004 -2.67219 D80 0.45270 0.00000 0.00000 0.00003 0.00003 0.45273 D81 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13898 D83 -3.12192 -0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95258 0.00000 0.00000 0.00005 0.00005 -2.95253 D86 0.18958 0.00000 0.00000 0.00005 0.00005 0.18963 D87 0.19956 0.00000 0.00000 0.00005 0.00005 0.19960 D88 -2.94147 0.00000 0.00000 0.00005 0.00005 -2.94142 D89 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00001 0.00001 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12472 -0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.664541D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721832 5.243751 7.310631 2 9 0 -1.084174 8.017474 3.886633 3 9 0 3.937995 9.708409 4.055864 4 8 0 3.114092 5.633790 4.849452 5 1 0 3.284129 5.418554 3.910708 6 7 0 5.213023 7.482198 0.928328 7 7 0 4.354753 6.046528 2.436322 8 7 0 4.959640 7.083858 3.063276 9 7 0 2.065435 7.505613 8.473204 10 7 0 -0.534401 9.408731 15.376982 11 6 0 4.530771 6.334509 1.159219 12 6 0 5.460293 7.926973 2.149607 13 6 0 4.959979 7.156837 4.514384 14 6 0 3.561067 6.918535 5.052945 15 6 0 2.448752 8.030811 4.953232 16 6 0 1.090570 7.559646 4.614030 17 6 0 0.150192 8.435717 4.211129 18 6 0 0.392203 9.854528 4.357322 19 6 0 1.681712 10.263493 4.334133 20 6 0 2.691170 9.395240 4.469494 21 6 0 3.116218 7.540168 6.305738 22 6 0 2.334996 6.873586 7.367699 23 6 0 1.062618 5.467368 8.877210 24 6 0 1.343726 6.721197 9.345026 25 6 0 0.941886 7.282061 10.649758 26 6 0 0.408211 6.470596 11.658895 27 6 0 0.024753 7.012434 12.875021 28 6 0 0.177373 8.385446 13.100751 29 6 0 0.716062 9.205957 12.103661 30 6 0 1.093918 8.652886 10.890229 31 6 0 -0.216194 8.951379 14.359628 32 1 0 4.154066 5.693282 0.375746 33 1 0 5.983924 8.833284 2.413893 34 1 0 0.855410 6.507582 4.707233 35 1 0 -0.445354 10.491055 4.637793 36 1 0 3.761057 8.313018 6.711187 37 1 0 0.503683 4.675698 9.354130 38 1 0 0.298387 5.402899 11.505233 39 1 0 -0.386171 6.376948 13.651034 40 1 0 0.834905 10.268828 12.280706 41 1 0 1.511476 9.282082 10.113489 42 1 0 5.357486 8.124344 4.806926 43 1 0 5.603529 6.368702 4.913117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224076 0.000000 3 F 5.952987 5.301894 0.000000 4 O 2.854456 4.922845 4.232154 0.000000 5 H 3.745772 5.083015 4.341828 0.977998 0.000000 6 N 7.611363 6.978022 4.045145 4.816361 4.107779 7 N 5.597821 5.964055 4.025665 2.744592 1.927277 8 N 5.648843 6.170677 2.986178 2.949436 2.509724 9 N 2.566254 5.587367 5.279364 4.211292 5.163081 10 N 9.354339 11.587319 12.176200 11.763953 12.727063 11 C 6.849800 6.465197 4.486105 4.014450 3.156546 12 C 6.914618 6.771669 3.020716 4.248825 3.758900 13 C 4.686629 6.137308 2.786613 2.416452 2.488880 14 C 3.359290 4.913880 2.986578 1.375415 1.905609 15 C 3.722021 3.690445 2.416081 2.489811 2.934041 16 C 3.610196 2.338424 3.610618 2.803388 3.144939 17 C 4.718645 1.343088 3.998913 4.128311 4.360629 18 C 5.634643 2.403332 3.561582 5.046335 5.314185 19 C 5.836005 3.590958 2.340163 4.873543 5.120592 20 C 5.123137 4.060934 1.350459 3.804174 4.059295 21 C 2.868388 4.870645 3.230870 2.398969 3.203999 22 C 1.742294 5.011688 4.644790 2.913014 3.868948 23 C 1.714274 6.001468 7.035595 4.523170 5.440922 24 C 2.542553 6.113026 6.605217 4.952458 5.915561 25 C 3.989084 7.098282 7.638276 6.409276 7.373843 26 C 4.705120 8.064000 8.986039 7.374995 8.331393 27 C 6.080358 9.112131 10.017948 8.709445 9.670724 28 C 6.766173 9.307356 9.884457 9.180407 10.144520 29 C 6.299507 8.495463 8.683337 8.434126 9.384235 30 C 4.982970 7.361942 7.477395 7.048903 7.998227 31 C 8.197000 10.550317 11.135436 10.608518 11.572081 32 H 7.362776 6.720666 5.450798 4.593379 3.650783 33 H 7.418101 7.265847 2.765455 4.940106 4.603230 34 H 3.020866 2.591360 4.491315 2.425980 2.778329 35 H 6.274946 2.662880 4.490537 6.025569 6.337820 36 H 3.733386 5.616202 3.004857 3.326092 4.055622 37 H 2.445907 6.601688 8.074299 5.293798 6.157399 38 H 4.432405 8.172548 9.342230 7.230555 8.160375 39 H 6.777059 9.925828 11.039218 9.501156 10.452922 40 H 7.123179 8.900108 8.808590 9.049962 9.979014 41 H 4.920201 6.863700 6.539463 6.602159 7.519551 42 H 5.271085 6.507944 2.255728 3.352236 3.524672 43 H 4.699059 6.964014 3.829169 2.596430 2.699485 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175146 6.619203 6.149929 0.000000 10 N 15.668696 14.236183 13.682722 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402974 12 C 1.323061 2.200113 1.340256 7.189609 14.597788 13 C 3.609666 2.432576 1.452942 4.916532 12.379632 14 C 4.478744 2.870026 2.437647 3.778855 11.382428 15 C 4.913453 3.728948 3.282257 3.579520 10.929430 16 C 5.530372 4.205571 4.195345 3.980766 11.040869 17 C 6.108866 5.151358 5.126000 4.764297 11.229056 18 C 6.373873 5.821761 5.496603 5.025692 11.067531 19 C 5.639616 5.341313 4.740250 4.988492 11.295411 20 C 4.749667 4.256192 3.530707 4.471233 11.374436 21 C 5.772044 4.328661 3.757657 2.408993 9.955201 22 C 7.079473 5.392765 5.045892 1.301639 8.877445 23 C 9.190762 7.256625 7.183428 2.307229 7.767358 24 C 9.294696 7.566482 7.257185 1.377042 6.865471 25 C 10.620210 8.979684 8.586986 2.459619 5.389694 26 C 11.800620 10.040462 9.745577 3.737149 4.831700 27 C 13.033123 11.342323 10.983103 4.876844 3.509231 28 C 13.203845 11.689785 11.194424 5.074749 2.595180 29 C 12.168898 10.801828 10.209791 4.229917 3.509901 30 C 10.843293 9.428397 8.869433 2.846417 4.832565 31 C 14.561412 13.095684 12.565209 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556620 16.150027 33 H 2.150959 3.228113 2.128696 7.337065 14.521067 34 H 5.849683 4.197023 4.458632 4.079554 11.144137 35 H 7.404768 6.902269 6.580430 5.470585 10.793959 36 H 6.019961 4.874825 4.031711 2.575216 9.733835 37 H 10.052286 8.035296 8.076487 3.350152 7.730069 38 H 11.846858 9.955576 9.788746 4.091096 5.632998 39 H 13.944167 12.180119 11.881837 5.839022 3.491787 40 H 12.482376 11.275151 10.588602 4.862780 3.493092 41 H 10.065199 8.802950 8.150309 2.480574 5.648541 42 H 3.934049 3.307953 2.069108 4.966087 12.169226 43 H 4.155828 2.792445 2.085175 5.146348 12.506336 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054938 3.612946 1.517825 0.000000 15 C 4.648310 4.115881 2.694935 1.576180 0.000000 16 C 5.027093 5.030188 3.891594 2.589792 1.477062 17 C 5.737482 5.718904 4.986135 3.826821 2.449091 18 C 6.304454 5.854486 5.307238 4.375573 2.812552 19 C 5.799494 4.950672 4.520048 3.903512 2.440595 20 C 4.869305 3.899453 3.187469 2.689090 1.467800 21 C 5.471858 4.787247 2.599105 1.467585 1.586037 22 C 6.607364 6.172972 3.887437 2.619800 2.679880 23 C 8.505727 8.405345 6.089168 4.793029 4.887761 24 C 8.792851 8.376996 6.049972 4.835028 4.714236 25 C 10.190597 9.648029 7.335091 6.190037 5.939838 26 C 11.280835 10.866054 8.499033 7.333466 7.180807 27 C 12.570752 12.058855 9.709663 8.584824 8.346712 28 C 12.874728 12.167457 9.904973 8.852592 8.465636 29 C 11.940604 11.100753 8.933468 7.939707 7.450625 30 C 10.577305 9.797482 7.604997 6.570287 6.121313 31 C 14.269986 13.503945 11.266853 10.247658 9.819861 32 H 1.080236 3.137226 4.463162 4.871251 5.415304 33 H 3.151148 1.079554 2.875935 4.062155 4.426019 34 H 5.111423 5.455371 4.160073 2.758437 2.217991 35 H 7.357933 6.902337 6.352154 5.383926 3.811582 36 H 5.944015 4.883078 2.756830 2.175855 2.211830 37 H 9.280391 9.329733 7.031199 5.733943 5.865831 38 H 11.216995 10.979251 8.583630 7.387438 7.379614 39 H 13.424737 12.994866 10.614514 9.476346 9.296441 40 H 12.362272 11.380583 9.328262 8.420032 7.829757 41 H 9.898651 8.991824 6.910775 5.949477 5.391885 42 H 4.146412 2.666621 1.086123 2.177527 2.913912 43 H 3.904322 3.175801 1.092841 2.119793 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639224 3.739880 4.070975 3.655343 2.644570 22 C 3.098703 4.144581 4.660775 4.595734 3.858132 23 C 4.749011 5.604991 6.334509 6.635182 6.124403 24 C 4.811382 5.542653 5.966602 6.145823 5.721618 25 C 6.043936 6.588903 6.820152 7.023061 6.761743 26 C 7.161129 7.706977 8.047622 8.346258 8.090299 27 C 8.347417 8.780916 8.986863 9.287716 9.134573 28 C 8.575564 8.889806 8.868591 9.090858 9.046406 29 C 7.677575 7.950191 7.780186 7.900407 7.887799 30 C 6.370702 6.748937 6.679462 6.776574 6.657938 31 C 9.930822 10.168195 10.061409 10.287577 10.318165 32 H 5.552601 6.185638 6.878991 6.532089 5.709933 33 H 5.514315 6.117234 6.007262 4.923602 3.922184 34 H 1.082048 2.112146 3.396917 3.863787 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478094 4.393597 4.389318 3.711929 2.709438 37 H 5.579439 6.380686 7.197277 7.603392 7.135744 38 H 7.264144 7.900880 8.421308 8.772892 8.435983 39 H 9.232929 9.676674 9.953517 10.304660 10.143017 40 H 8.135290 8.303445 7.946549 7.991566 8.076131 41 H 5.778235 6.116150 5.891853 5.864564 5.767076 42 H 4.308440 5.250508 5.277282 4.279112 2.972924 43 H 4.677028 5.874029 6.294267 5.557452 4.223573 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.889246 2.423843 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588804 2.539609 1.475930 0.000000 26 C 6.093733 4.721152 3.028612 2.508382 1.400587 27 C 7.279501 5.973868 4.409863 3.779600 2.421906 28 C 7.451410 6.309433 5.209332 4.270313 2.794514 29 C 6.492420 5.521797 4.950468 3.765377 2.422025 30 C 5.132776 4.136955 3.768388 2.486257 1.400036 31 C 8.829588 7.727410 6.620469 5.705550 4.229765 32 H 6.297056 7.320487 9.048921 9.455295 10.881067 33 H 5.004233 6.457189 8.793356 8.604240 9.780486 34 H 2.955115 3.066139 4.302753 4.668319 5.993404 35 H 4.916764 5.316842 6.744187 6.290522 6.954552 36 H 1.085129 2.129935 4.480061 3.913373 4.952063 37 H 4.931858 3.482862 1.080094 2.211294 2.943434 38 H 6.288310 4.840443 2.737648 2.738090 2.162679 39 H 8.220291 6.865253 5.071068 4.653252 3.404501 40 H 6.953432 6.157563 5.889792 4.632796 3.404734 41 H 4.484243 3.744116 4.035084 2.678956 2.147580 42 H 2.758800 4.154202 6.486341 6.218797 7.371949 43 H 3.081954 4.118639 6.094776 6.157271 7.448099 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914072 13.229636 13.601014 12.716239 11.343637 33 H 11.051740 12.176306 12.170684 11.035437 9.787389 34 H 6.966129 8.225425 8.627703 7.874502 6.548943 35 H 8.135634 8.953978 8.743171 7.664173 6.696356 36 H 6.254271 7.324229 7.326293 6.256845 4.969258 37 H 2.922792 4.252809 5.282601 5.303609 4.304184 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612763 9.734913 9.782090 8.715219 7.447411 43 H 8.515118 9.743154 10.027351 9.145560 7.828151 31 32 33 34 35 31 C 0.000000 32 H 15.008775 0.000000 33 H 13.459421 4.166778 0.000000 34 H 10.014450 5.505088 6.080293 0.000000 35 H 9.845669 7.895463 7.002111 4.191046 0.000000 36 H 8.644344 6.866971 4.866062 3.964621 5.170755 37 H 6.622286 9.745365 9.771666 5.007310 7.547375 38 H 4.583020 11.782023 11.258123 6.909660 8.579290 39 H 2.675573 14.046865 13.148576 9.030513 9.907971 40 H 2.676266 13.178790 11.221728 8.456056 7.752585 41 H 4.596075 10.709174 8.915604 6.111946 5.939196 42 H 11.090717 5.195540 2.573253 4.784615 6.269200 43 H 11.391925 4.810912 3.530579 4.754609 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552092 0.000000 38 H 6.591036 2.279959 0.000000 39 H 8.313203 4.706323 2.453946 0.000000 40 H 6.588406 6.321206 4.956457 4.302970 0.000000 41 H 4.192297 4.776091 4.296114 4.955309 2.475529 42 H 2.492066 7.491971 8.824288 10.689304 8.994995 43 H 3.226162 6.971175 8.516648 10.593761 9.603755 41 42 43 41 H 0.000000 42 H 6.655205 0.000000 43 H 7.230252 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257185 0.0643490 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7256142541 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6914705853 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000021 0.000025 -0.000015 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 230. 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 230. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1797 1306. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001444 -0.000000163 0.000000002 2 9 -0.000000302 -0.000001766 -0.000000020 3 9 -0.000001187 0.000001190 0.000000176 4 8 0.000000943 0.000000525 -0.000000039 5 1 0.000001302 0.000000719 -0.000000127 6 7 0.000000109 0.000001971 -0.000000044 7 7 0.000000830 0.000001485 0.000000019 8 7 0.000000353 0.000001715 -0.000000168 9 7 0.000000137 -0.000000179 0.000000026 10 7 -0.000001096 -0.000002001 0.000000010 11 6 0.000000878 0.000001638 -0.000000067 12 6 -0.000000165 0.000002215 0.000000277 13 6 0.000000314 0.000001591 0.000000107 14 6 0.000000830 0.000001472 -0.000000054 15 6 -0.000000538 -0.000000229 0.000000149 16 6 0.000000160 -0.000000573 -0.000000048 17 6 -0.000000331 -0.000000856 -0.000000041 18 6 -0.000001389 -0.000000968 0.000000148 19 6 -0.000001456 -0.000000272 0.000000203 20 6 -0.000000935 0.000000613 -0.000000219 21 6 -0.000000230 0.000000489 0.000000136 22 6 0.000000500 0.000000150 -0.000000200 23 6 0.000000975 -0.000000708 -0.000000017 24 6 0.000000520 -0.000000663 -0.000000062 25 6 0.000000167 -0.000000935 0.000000004 26 6 0.000000564 -0.000001231 -0.000000028 27 6 0.000000294 -0.000001623 -0.000000149 28 6 -0.000000498 -0.000001420 0.000000023 29 6 -0.000000968 -0.000001050 0.000000041 30 6 -0.000000649 -0.000000739 0.000000024 31 6 -0.000000939 -0.000001563 0.000000085 32 1 0.000001156 0.000001449 -0.000000067 33 1 -0.000000681 0.000002398 0.000000044 34 1 0.000000639 -0.000000632 -0.000000056 35 1 -0.000001625 -0.000001373 0.000000099 36 1 -0.000000408 0.000000999 -0.000000013 37 1 0.000001654 -0.000001095 -0.000000151 38 1 0.000001158 -0.000001272 -0.000000131 39 1 0.000000584 -0.000001792 -0.000000088 40 1 -0.000001560 -0.000000993 0.000000106 41 1 -0.000000990 -0.000000507 0.000000102 42 1 -0.000000249 0.000001890 0.000000051 43 1 0.000000687 0.000002092 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002398 RMS 0.000000904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000060 Search for a local minimum. Step number 193 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -1.64D-11 DEPred=-1.66D-11 R= 9.84D-01 Trust test= 9.84D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-6.60816445D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33821 0.66179 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 -0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 -0.00000 0.00000 2.53807 R4 2.55200 -0.00000 -0.00000 0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 0.00000 0.00000 -0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 0.00000 -0.00000 2.56054 R8 2.50022 0.00000 0.00000 -0.00000 0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53272 -0.00000 -0.00000 0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 -0.00000 0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 0.00000 -0.00000 2.86827 R19 2.05247 -0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 -0.00000 0.00000 -0.00000 2.97855 R22 2.77333 0.00000 0.00000 -0.00000 0.00000 2.77333 R23 2.79124 -0.00000 -0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 0.00000 0.00000 -0.00000 0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 -0.00000 0.00000 2.05060 R34 2.58413 -0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 -0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 -0.00000 0.00000 2.04832 R43 2.64400 0.00000 -0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 0.00000 0.00000 -0.00000 0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 -0.00000 0.00000 1.55417 A2 1.86615 0.00000 -0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 -0.00000 0.00000 1.91029 A6 2.09533 0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 0.00000 -0.00000 2.27729 A8 1.94944 0.00000 0.00000 -0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 -0.00000 0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 -0.00000 0.00000 2.14411 A15 1.92440 -0.00000 -0.00000 0.00000 -0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 0.00000 0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 0.00000 1.90564 A21 1.97542 0.00000 -0.00000 0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 -0.00000 0.00000 2.11434 A25 2.11269 0.00000 0.00000 -0.00000 0.00000 2.11269 A26 2.02454 0.00000 0.00000 -0.00000 0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 0.00000 -0.00000 1.95272 A29 2.07615 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09810 -0.00000 -0.00000 0.00000 -0.00000 2.09809 A32 2.08312 0.00000 0.00000 -0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 -0.00000 0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 0.00000 0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 0.00000 0.00000 -0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 -0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 0.00000 -0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 -0.00000 0.00000 2.24898 A55 1.99704 0.00000 -0.00000 0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 -0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 0.00000 -0.00000 0.00000 2.08788 A60 2.07705 0.00000 -0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 -0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 -0.00000 0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 -0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00001 -0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84933 -0.00000 -0.00000 0.00000 -0.00000 -0.84933 D6 1.68033 0.00000 -0.00000 0.00000 -0.00000 1.68033 D7 2.90252 -0.00000 -0.00000 0.00000 -0.00000 2.90251 D8 -0.00796 0.00000 0.00000 -0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 -0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11801 0.00000 -0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 0.00000 -0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 -0.00000 0.00000 -3.11981 D19 0.01966 -0.00000 0.00000 0.00000 0.00000 0.01967 D20 -0.84167 0.00000 0.00000 -0.00000 -0.00000 -0.84167 D21 -2.99533 -0.00000 0.00000 -0.00000 -0.00000 -2.99533 D22 1.21492 0.00000 0.00000 -0.00000 -0.00000 1.21491 D23 2.27161 -0.00000 -0.00000 -0.00000 -0.00000 2.27160 D24 0.11795 -0.00000 -0.00000 -0.00000 -0.00001 0.11795 D25 -1.95499 -0.00000 -0.00000 -0.00000 -0.00001 -1.95500 D26 -0.00365 -0.00000 -0.00000 0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00001 0.00000 -0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 0.00000 -0.00000 -0.00000 -0.00000 -3.13482 D30 1.17677 0.00000 0.00001 -0.00000 0.00000 1.17677 D31 -1.31006 0.00000 0.00001 -0.00000 0.00001 -1.31006 D32 -2.61582 0.00000 0.00000 -0.00000 0.00000 -2.61581 D33 -2.99543 0.00000 0.00000 -0.00000 0.00000 -2.99542 D34 0.80093 0.00000 0.00001 -0.00000 0.00001 0.80093 D35 -0.50483 -0.00000 0.00000 -0.00000 0.00000 -0.50483 D36 -0.89807 0.00000 0.00001 -0.00000 0.00000 -0.89807 D37 2.89828 0.00000 0.00001 -0.00000 0.00001 2.89829 D38 1.59253 -0.00000 0.00000 -0.00000 0.00000 1.59253 D39 -0.03306 -0.00000 -0.00000 -0.00000 -0.00000 -0.03307 D40 -2.58384 0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44363 -0.00000 -0.00001 -0.00000 -0.00001 2.44362 D42 -0.10715 0.00000 -0.00001 -0.00000 -0.00001 -0.10716 D43 0.08073 0.00000 0.00000 0.00000 0.00001 0.08074 D44 2.67714 0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39861 -0.00000 0.00001 0.00000 0.00001 -2.39860 D46 0.19780 0.00000 0.00000 -0.00000 0.00000 0.19780 D47 -2.87880 0.00000 -0.00000 0.00000 -0.00000 -2.87880 D48 0.27920 0.00000 -0.00000 0.00000 -0.00000 0.27920 D49 -0.25760 -0.00000 -0.00000 0.00000 -0.00000 -0.25760 D50 2.90040 -0.00000 -0.00000 0.00000 -0.00000 2.90040 D51 2.30481 -0.00000 -0.00000 0.00000 -0.00000 2.30481 D52 -0.82038 -0.00000 -0.00000 0.00000 -0.00000 -0.82038 D53 0.02712 -0.00000 0.00000 -0.00000 -0.00000 0.02712 D54 3.06911 0.00000 0.00000 -0.00000 0.00000 3.06911 D55 -2.54457 -0.00000 -0.00000 -0.00000 -0.00000 -2.54457 D56 0.49742 0.00000 0.00000 -0.00000 0.00000 0.49742 D57 1.18260 -0.00000 -0.00000 -0.00000 -0.00000 1.18260 D58 -2.05860 0.00000 0.00000 -0.00000 0.00000 -2.05860 D59 -0.23421 -0.00000 0.00000 -0.00000 0.00000 -0.23421 D60 -2.57215 -0.00000 -0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 0.00000 -0.00000 0.00000 2.28111 D62 -0.05682 -0.00000 -0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 -0.00000 0.00000 3.12939 D64 -0.20668 -0.00000 0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 -0.00000 0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 -0.00000 0.00000 -0.00000 2.91833 D67 -2.84725 -0.00000 0.00000 -0.00000 0.00000 -2.84725 D68 0.46482 -0.00000 0.00000 -0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 -0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 -0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 -0.00000 0.00000 2.70798 D73 2.79024 0.00000 0.00000 0.00000 0.00000 2.79024 D74 -0.24871 -0.00000 -0.00000 0.00000 -0.00000 -0.24871 D75 -0.05475 -0.00000 -0.00003 -0.00000 -0.00003 -0.05478 D76 3.07017 -0.00000 -0.00002 -0.00000 -0.00003 3.07014 D77 1.28106 -0.00000 -0.00003 0.00000 -0.00003 1.28103 D78 -1.87721 -0.00000 -0.00002 -0.00000 -0.00002 -1.87723 D79 -2.67219 -0.00000 -0.00003 -0.00000 -0.00003 -2.67222 D80 0.45273 -0.00000 -0.00002 -0.00000 -0.00002 0.45271 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 -0.00000 -0.00000 -3.12192 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95253 -0.00000 -0.00003 0.00000 -0.00003 -2.95256 D86 0.18963 -0.00000 -0.00003 0.00000 -0.00003 0.18960 D87 0.19960 -0.00000 -0.00003 0.00000 -0.00003 0.19957 D88 -2.94142 -0.00000 -0.00003 0.00000 -0.00003 -2.94145 D89 -3.13207 0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 -0.00000 0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 0.00000 -0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 0.00000 0.00000 3.13406 D94 -0.00636 -0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 -0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 -0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 -0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 -0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 -0.00000 0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 -0.00000 0.00000 -0.00437 D105 0.00335 0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.261796D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721802 5.243766 7.310622 2 9 0 -1.084175 8.017434 3.886584 3 9 0 3.937977 9.708416 4.055862 4 8 0 3.114101 5.633792 4.849462 5 1 0 3.284145 5.418552 3.910720 6 7 0 5.213036 7.482204 0.928341 7 7 0 4.354772 6.046531 2.436335 8 7 0 4.959648 7.083868 3.063288 9 7 0 2.065428 7.505618 8.473206 10 7 0 -0.534354 9.408720 15.377009 11 6 0 4.530793 6.334511 1.159231 12 6 0 5.460297 7.926985 2.149620 13 6 0 4.959978 7.156852 4.514396 14 6 0 3.561064 6.918543 5.052950 15 6 0 2.448740 8.030807 4.953220 16 6 0 1.090566 7.559628 4.614005 17 6 0 0.150184 8.435690 4.211091 18 6 0 0.392181 9.854503 4.357283 19 6 0 1.681686 10.263480 4.334105 20 6 0 2.691150 9.395236 4.469479 21 6 0 3.116199 7.540179 6.305735 22 6 0 2.334979 6.873596 7.367696 23 6 0 1.062593 5.467381 8.877203 24 6 0 1.343715 6.721204 9.345026 25 6 0 0.941887 7.282064 10.649763 26 6 0 0.408173 6.470605 11.658885 27 6 0 0.024727 7.012439 12.875016 28 6 0 0.177398 8.385442 13.100768 29 6 0 0.716124 9.205947 12.103693 30 6 0 1.093968 8.652879 10.890255 31 6 0 -0.216157 8.951372 14.359650 32 1 0 4.154097 5.693278 0.375759 33 1 0 5.983918 8.833302 2.413905 34 1 0 0.855414 6.507562 4.707209 35 1 0 -0.445385 10.491023 4.637744 36 1 0 3.761027 8.313039 6.711184 37 1 0 0.503655 4.675711 9.354121 38 1 0 0.298308 5.402914 11.505207 39 1 0 -0.386227 6.376957 13.651016 40 1 0 0.835007 10.268811 12.280754 41 1 0 1.511555 9.282072 10.113528 42 1 0 5.357478 8.124362 4.806937 43 1 0 5.603530 6.368722 4.913135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224057 0.000000 3 F 5.952981 5.301894 0.000000 4 O 2.854457 4.922845 4.232154 0.000000 5 H 3.745771 5.083010 4.341831 0.977998 0.000000 6 N 7.611362 6.978004 4.045143 4.816363 4.107782 7 N 5.597824 5.964044 4.025666 2.744594 1.927280 8 N 5.648846 6.170669 2.986179 2.949438 2.509727 9 N 2.566253 5.587402 5.279364 4.211291 5.163080 10 N 9.354340 11.587400 12.176203 11.763951 12.727064 11 C 6.849800 6.465180 4.486105 4.014452 3.156549 12 C 6.914619 6.771657 3.020714 4.248825 3.758903 13 C 4.686636 6.137307 2.786614 2.416452 2.488880 14 C 3.359293 4.913880 2.986576 1.375416 1.905609 15 C 3.722012 3.690444 2.416082 2.489809 2.934039 16 C 3.610182 2.338424 3.610618 2.803387 3.144934 17 C 4.718627 1.343088 3.998913 4.128310 4.360626 18 C 5.634624 2.403332 3.561582 5.046334 5.314183 19 C 5.835990 3.590958 2.340163 4.873542 5.120592 20 C 5.123127 4.060934 1.350458 3.804174 4.059295 21 C 2.868389 4.870647 3.230866 2.398968 3.203998 22 C 1.742294 5.011698 4.644787 2.913013 3.868947 23 C 1.714274 6.001472 7.035591 4.523171 5.440922 24 C 2.542552 6.113056 6.605216 4.952457 5.915560 25 C 3.989084 7.098330 7.638276 6.409275 7.373843 26 C 4.705119 8.064022 8.986039 7.374995 8.331392 27 C 6.080358 9.112167 10.017948 8.709444 9.670723 28 C 6.766173 9.307426 9.884459 9.180406 10.144520 29 C 6.299508 8.495559 8.683340 8.434124 9.384237 30 C 4.982971 7.362032 7.477397 7.048901 7.998229 31 C 8.197001 10.550393 11.135438 10.608517 11.572081 32 H 7.362774 6.720646 5.450798 4.593381 3.650786 33 H 7.418102 7.265835 2.765452 4.940107 4.603232 34 H 3.020855 2.591360 4.491315 2.425979 2.778322 35 H 6.274924 2.662881 4.490537 6.025567 6.337817 36 H 3.733390 5.616202 3.004849 3.326092 4.055622 37 H 2.445906 6.601687 8.074294 5.293798 6.157398 38 H 4.432404 8.172538 9.342230 7.230556 8.160374 39 H 6.777058 9.925847 11.039218 9.501155 10.452921 40 H 7.123180 8.900227 8.808593 9.049960 9.979016 41 H 4.920203 6.863815 6.539465 6.602158 7.519554 42 H 5.271092 6.507947 2.255731 3.352236 3.524673 43 H 4.699072 6.964012 3.829170 2.596427 2.699482 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175144 6.619202 6.149926 0.000000 10 N 15.668694 14.236183 13.682715 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402976 12 C 1.323061 2.200114 1.340256 7.189605 14.597780 13 C 3.609666 2.432576 1.452942 4.916526 12.379618 14 C 4.478742 2.870026 2.437647 3.778854 11.382426 15 C 4.913446 3.728943 3.282254 3.579532 10.929449 16 C 5.530360 4.205562 4.195339 3.980792 11.040912 17 C 6.108850 5.151349 5.125994 4.764327 11.229118 18 C 6.373860 5.821754 5.496598 5.025717 11.067590 19 C 5.639606 5.341309 4.740247 4.988508 11.295449 20 C 4.749659 4.256188 3.530705 4.471243 11.374457 21 C 5.772041 4.328661 3.757657 2.408992 9.955199 22 C 7.079471 5.392765 5.045892 1.301639 8.877445 23 C 9.190762 7.256627 7.183430 2.307229 7.767359 24 C 9.294695 7.566482 7.257184 1.377042 6.865472 25 C 10.620208 8.979684 8.586983 2.459618 5.389694 26 C 11.800620 10.040464 9.745579 3.737151 4.831700 27 C 13.033122 11.342324 10.983103 4.876845 3.509231 28 C 13.203843 11.689785 11.194418 5.074749 2.595180 29 C 12.168895 10.801827 10.209781 4.229914 3.509901 30 C 10.843290 9.428396 8.869424 2.846413 4.832565 31 C 14.561410 13.095683 12.565202 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556621 16.150033 33 H 2.150959 3.228113 2.128696 7.337059 14.521055 34 H 5.849670 4.197013 4.458625 4.079582 11.144183 35 H 7.404755 6.902262 6.580425 5.470612 10.794031 36 H 6.019958 4.874825 4.031711 2.575210 9.733824 37 H 10.052286 8.035298 8.076489 3.350152 7.730072 38 H 11.846860 9.955580 9.788753 4.091101 5.632997 39 H 13.944167 12.180120 11.881839 5.839025 3.491787 40 H 12.482372 11.275149 10.588588 4.862776 3.493093 41 H 10.065195 8.802948 8.150296 2.480568 5.648540 42 H 3.934049 3.307954 2.069108 4.966081 12.169210 43 H 4.155830 2.792444 2.085175 5.146339 12.506313 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612944 1.517824 0.000000 15 C 4.648302 4.115875 2.694936 1.576179 0.000000 16 C 5.027081 5.030178 3.891593 2.589792 1.477062 17 C 5.737468 5.718893 4.986134 3.826821 2.449090 18 C 6.304442 5.854477 5.307238 4.375572 2.812551 19 C 5.799486 4.950665 4.520049 3.903511 2.440595 20 C 4.869298 3.899446 3.187470 2.689089 1.467800 21 C 5.471857 4.787244 2.599107 1.467586 1.586037 22 C 6.607363 6.172970 3.887437 2.619800 2.679883 23 C 8.505728 8.405345 6.089171 4.793030 4.887760 24 C 8.792851 8.376994 6.049969 4.835028 4.714244 25 C 10.190599 9.648025 7.335084 6.190037 5.939851 26 C 11.280836 10.866054 8.499034 7.333468 7.180814 27 C 12.570753 12.058853 9.709661 8.584825 8.346722 28 C 12.874730 12.167450 9.904963 8.852591 8.465654 29 C 11.940607 11.100743 8.933449 7.939703 7.450649 30 C 10.577307 9.797472 7.604979 6.570283 6.121337 31 C 14.269988 13.503938 11.266841 10.247656 9.819880 32 H 1.080236 3.137226 4.463162 4.871250 5.415296 33 H 3.151148 1.079554 2.875935 4.062152 4.426015 34 H 5.111409 5.455361 4.160072 2.758439 2.217991 35 H 7.357921 6.902328 6.352154 5.383925 3.811581 36 H 5.944013 4.883075 2.756833 2.175855 2.211829 37 H 9.280392 9.329733 7.031203 5.733945 5.865829 38 H 11.216996 10.979256 8.583641 7.387444 7.379614 39 H 13.424738 12.994866 10.614517 9.476348 9.296447 40 H 12.362274 11.380568 9.328236 8.420026 7.829786 41 H 9.898654 8.991811 6.910750 5.949471 5.391916 42 H 4.146412 2.666621 1.086123 2.177527 2.913916 43 H 3.904322 3.175802 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639226 3.739882 4.070975 3.655341 2.644568 22 C 3.098712 4.144589 4.660778 4.595735 3.858133 23 C 4.749014 5.604993 6.334506 6.635177 6.124400 24 C 4.811403 5.542677 5.966621 6.145833 5.721625 25 C 6.043966 6.588941 6.820185 7.023082 6.761755 26 C 7.161143 7.706994 8.047634 8.346265 8.090304 27 C 8.347438 8.780944 8.986886 9.287730 9.134582 28 C 8.575604 8.889860 8.868641 9.090890 9.046424 29 C 7.677629 7.950267 7.780259 7.900454 7.887825 30 C 6.370755 6.749010 6.679531 6.776618 6.657962 31 C 9.930864 10.168253 10.061464 10.287613 10.318184 32 H 5.552587 6.185621 6.878978 6.532080 5.709926 33 H 5.514307 6.117224 6.007254 4.923594 3.922178 34 H 1.082048 2.112146 3.396917 3.863787 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478095 4.393596 4.389315 3.711924 2.709433 37 H 5.579439 6.380684 7.197270 7.603385 7.135740 38 H 7.264141 7.900872 8.421298 8.772886 8.435982 39 H 9.232941 9.676688 9.953528 10.304667 10.143022 40 H 8.135356 8.303540 7.946643 7.991628 8.076164 41 H 5.778304 6.116245 5.891947 5.864626 5.767109 42 H 4.308443 5.250511 5.277286 4.279117 2.972928 43 H 4.677027 5.874028 6.294268 5.557453 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093735 4.721154 3.028610 2.508383 1.400587 27 C 7.279503 5.973870 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209333 4.270314 2.794514 29 C 6.492415 5.521795 4.950471 3.765377 2.422025 30 C 5.132772 4.136954 3.768391 2.486258 1.400036 31 C 8.829587 7.727411 6.620470 5.705550 4.229765 32 H 6.297054 7.320486 9.048921 9.455296 10.881071 33 H 5.004230 6.457186 8.793355 8.604236 9.780480 34 H 2.955120 3.066151 4.302761 4.668344 5.993437 35 H 4.916763 5.316845 6.744182 6.290542 6.954590 36 H 1.085129 2.129934 4.480062 3.913370 4.952057 37 H 4.931858 3.482863 1.080094 2.211295 2.943435 38 H 6.288316 4.840448 2.737643 2.738091 2.162679 39 H 8.220294 6.865256 5.071066 4.653253 3.404501 40 H 6.953425 6.157560 5.889795 4.632796 3.404734 41 H 4.484235 3.744113 4.035088 2.678957 2.147580 42 H 2.758803 4.154202 6.486343 6.218793 7.371941 43 H 3.081958 4.118639 6.094781 6.157266 7.448088 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914073 13.229638 13.601020 12.716247 11.343644 33 H 11.051739 12.176303 12.170674 11.035421 9.787374 34 H 6.966147 8.225449 8.627744 7.874558 6.548997 35 H 8.135647 8.954005 8.743232 7.664263 6.696438 36 H 6.254274 7.324229 7.326283 6.256826 4.969239 37 H 2.922789 4.252807 5.282604 5.303614 4.304189 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392273 2.144589 1.083313 42 H 8.612765 9.734911 9.782076 8.715195 7.447389 43 H 8.515119 9.743149 10.027333 9.145529 7.828122 31 32 33 34 35 31 C 0.000000 32 H 15.008781 0.000000 33 H 13.459409 4.166778 0.000000 34 H 10.014494 5.505072 6.080285 0.000000 35 H 9.845736 7.895448 7.002103 4.191046 0.000000 36 H 8.644333 6.866969 4.866058 3.964625 5.170751 37 H 6.622290 9.745366 9.771666 5.007315 7.547366 38 H 4.583020 11.782021 11.258130 6.909659 8.579276 39 H 2.675574 14.046865 13.148576 9.030528 9.907983 40 H 2.676266 13.178800 11.221706 8.456122 7.752702 41 H 4.596074 10.709184 8.915583 6.112014 5.939309 42 H 11.090702 5.195540 2.573252 4.784618 6.269205 43 H 11.391904 4.810911 3.530581 4.754607 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591048 2.279948 0.000000 39 H 8.313207 4.706319 2.453945 0.000000 40 H 6.588380 6.321213 4.956457 4.302970 0.000000 41 H 4.192266 4.776099 4.296115 4.955309 2.475528 42 H 2.492069 7.491974 8.824301 10.689308 8.994962 43 H 3.226169 6.971181 8.516664 10.593764 9.603714 41 42 43 41 H 0.000000 42 H 6.655172 0.000000 43 H 7.230211 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257177 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7251260651 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6909824044 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 548. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1865 1797. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1689 218. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001347 -0.000000261 -0.000000123 2 9 -0.000000198 -0.000001733 -0.000000018 3 9 -0.000001225 0.000001138 0.000000134 4 8 0.000001159 0.000000654 -0.000000059 5 1 0.000001289 0.000000789 -0.000000090 6 7 0.000000097 0.000002034 0.000000040 7 7 0.000000941 0.000001457 -0.000000045 8 7 0.000000285 0.000001782 0.000000004 9 7 0.000000010 -0.000000140 -0.000000015 10 7 -0.000001145 -0.000001933 0.000000047 11 6 0.000000803 0.000001622 -0.000000018 12 6 -0.000000088 0.000002091 0.000000045 13 6 0.000000251 0.000001719 0.000000011 14 6 0.000000382 0.000000857 -0.000000026 15 6 -0.000000192 0.000000306 0.000000037 16 6 0.000000002 -0.000000506 -0.000000027 17 6 -0.000000459 -0.000001072 0.000000026 18 6 -0.000001225 -0.000000892 0.000000087 19 6 -0.000001506 -0.000000224 0.000000129 20 6 -0.000001022 0.000000460 0.000000032 21 6 0.000000017 0.000000576 -0.000000002 22 6 0.000000441 0.000000068 -0.000000013 23 6 0.000001229 -0.000000714 -0.000000095 24 6 0.000000458 -0.000000574 -0.000000046 25 6 0.000000142 -0.000000860 -0.000000029 26 6 0.000000601 -0.000001209 -0.000000080 27 6 0.000000275 -0.000001482 -0.000000043 28 6 -0.000000530 -0.000001437 0.000000011 29 6 -0.000000992 -0.000001078 0.000000047 30 6 -0.000000662 -0.000000810 0.000000034 31 6 -0.000000861 -0.000001700 0.000000054 32 1 0.000001158 0.000001442 -0.000000066 33 1 -0.000000663 0.000002410 0.000000095 34 1 0.000000643 -0.000000669 -0.000000060 35 1 -0.000001661 -0.000001389 0.000000106 36 1 -0.000000416 0.000000922 0.000000053 37 1 0.000001645 -0.000001072 -0.000000144 38 1 0.000001224 -0.000001295 -0.000000117 39 1 0.000000638 -0.000001772 -0.000000075 40 1 -0.000001620 -0.000000999 0.000000103 41 1 -0.000001023 -0.000000519 0.000000062 42 1 -0.000000288 0.000001947 0.000000058 43 1 0.000000737 0.000002066 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002410 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 0.000000071 RMS 0.000000018 Search for a local minimum. Step number 194 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= 4.46D-11 DEPred=-3.26D-11 R=-1.37D+00 Trust test=-1.37D+00 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-7.65538533D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73654 0.26346 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 0.00000 -0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 0.00000 0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 -0.00000 0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 0.00000 -0.00000 2.59916 R7 2.56054 -0.00000 0.00000 -0.00000 0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 0.00000 -0.00000 2.49623 R11 2.53272 0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 -0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 -0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 0.00000 -0.00000 -0.00000 2.97855 R22 2.77333 -0.00000 -0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 0.00000 -0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 -0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 0.00000 -0.00000 2.64522 R42 2.04832 0.00000 -0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 -0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 -0.00000 0.00000 0.00000 1.91029 A6 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 0.00000 -0.00000 0.00000 -0.00000 1.94944 A9 2.00039 0.00000 -0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 0.00000 -0.00000 0.00000 2.21286 A14 2.14411 0.00000 -0.00000 0.00000 -0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 -0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 0.00000 -0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 -0.00000 0.00000 2.00804 A24 2.11434 -0.00000 -0.00000 0.00000 -0.00000 2.11434 A25 2.11269 0.00000 -0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 -0.00000 0.00000 -0.00000 2.02454 A27 2.16552 0.00000 0.00000 -0.00000 0.00000 2.16552 A28 1.95272 0.00000 0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 -0.00000 0.00000 -0.00000 0.00000 2.09809 A32 2.08312 0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 -0.00000 0.00000 0.00000 2.06090 A39 2.16626 -0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00000 2.11885 A41 2.05895 -0.00000 -0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 -0.00000 0.00000 0.00000 2.11175 A43 2.10810 0.00000 0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 -0.00000 0.00000 2.02696 A46 2.12946 0.00000 -0.00000 0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 -0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 -0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 0.00000 1.93177 A53 2.10238 0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 -0.00000 0.00000 0.00000 2.08788 A60 2.07705 -0.00000 0.00000 0.00000 0.00000 2.07705 A61 2.10750 0.00000 -0.00000 0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 -0.00000 0.00000 0.00000 2.08860 A65 2.09908 0.00000 0.00000 -0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 0.00000 -0.00000 0.00000 2.09702 A68 2.09245 0.00000 -0.00000 0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 -0.00000 0.00000 2.09371 A70 2.08846 0.00000 -0.00000 0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 -0.00000 0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 -0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84933 0.00000 0.00000 -0.00000 -0.00000 -0.84933 D6 1.68033 -0.00000 0.00000 -0.00000 0.00000 1.68033 D7 2.90251 0.00000 0.00000 -0.00000 0.00000 2.90251 D8 -0.00796 0.00000 -0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 0.00000 0.00000 3.11801 D14 0.00550 0.00000 0.00000 -0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 -0.00000 -0.00000 -0.00000 -0.00000 0.01967 D20 -0.84167 0.00000 0.00000 0.00000 0.00000 -0.84167 D21 -2.99533 0.00000 0.00000 0.00000 0.00000 -2.99533 D22 1.21491 0.00000 0.00000 0.00000 0.00000 1.21492 D23 2.27160 0.00000 0.00000 0.00000 0.00000 2.27161 D24 0.11795 0.00000 0.00000 0.00000 0.00000 0.11795 D25 -1.95500 0.00000 0.00000 0.00000 0.00000 -1.95499 D26 -0.00365 0.00000 0.00000 -0.00000 0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 -0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 -0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17677 -0.00000 -0.00000 0.00000 -0.00000 1.17677 D31 -1.31006 -0.00000 -0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61581 -0.00000 -0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 0.00000 -0.00000 0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 -0.00000 -0.00000 -0.00000 0.80093 D35 -0.50483 0.00000 -0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89807 0.00000 -0.00000 0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 -0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 0.00000 -0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 -0.00000 0.00000 -0.00000 0.00000 -0.03307 D40 -2.58384 -0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 -0.00000 0.00000 0.00000 0.00000 2.44362 D42 -0.10716 -0.00000 0.00000 0.00000 0.00000 -0.10715 D43 0.08074 0.00000 -0.00000 0.00000 -0.00000 0.08074 D44 2.67714 0.00000 -0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 0.00000 -0.00000 -2.39860 D46 0.19780 0.00000 -0.00000 0.00000 -0.00000 0.19780 D47 -2.87880 -0.00000 0.00000 -0.00000 -0.00000 -2.87880 D48 0.27920 -0.00000 0.00000 -0.00000 -0.00000 0.27920 D49 -0.25760 -0.00000 0.00000 -0.00000 -0.00000 -0.25760 D50 2.90040 0.00000 0.00000 -0.00000 -0.00000 2.90040 D51 2.30481 0.00000 0.00000 -0.00000 -0.00000 2.30481 D52 -0.82038 0.00000 0.00000 -0.00000 -0.00000 -0.82038 D53 0.02712 -0.00000 0.00000 0.00000 0.00000 0.02712 D54 3.06911 0.00000 -0.00000 0.00000 0.00000 3.06911 D55 -2.54457 -0.00000 0.00000 0.00000 0.00000 -2.54457 D56 0.49742 0.00000 -0.00000 0.00000 0.00000 0.49742 D57 1.18260 -0.00000 0.00000 0.00000 0.00000 1.18260 D58 -2.05860 0.00000 -0.00000 0.00000 0.00000 -2.05859 D59 -0.23421 0.00000 -0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 0.00000 0.00000 0.00000 0.00000 -2.57215 D61 2.28111 0.00000 -0.00000 0.00000 0.00000 2.28111 D62 -0.05683 0.00000 0.00000 -0.00000 0.00000 -0.05683 D63 3.12939 -0.00000 -0.00000 0.00000 0.00000 3.12939 D64 -0.20668 0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84725 0.00000 -0.00000 0.00000 0.00000 -2.84724 D68 0.46482 0.00000 -0.00000 0.00000 0.00000 0.46482 D69 0.48524 0.00000 -0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 -0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 0.00000 -0.00000 -0.00000 -0.00000 2.70798 D73 2.79024 0.00000 -0.00000 -0.00000 -0.00000 2.79024 D74 -0.24871 -0.00000 0.00000 -0.00000 -0.00000 -0.24871 D75 -0.05478 0.00000 0.00001 -0.00000 0.00001 -0.05477 D76 3.07014 0.00000 0.00001 -0.00000 0.00001 3.07015 D77 1.28103 0.00000 0.00001 -0.00000 0.00001 1.28104 D78 -1.87723 0.00000 0.00001 -0.00000 0.00001 -1.87722 D79 -2.67222 0.00000 0.00001 -0.00000 0.00001 -2.67221 D80 0.45271 0.00000 0.00001 0.00000 0.00001 0.45271 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D83 -3.12192 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 -0.00000 0.00000 0.00956 D85 -2.95256 0.00000 0.00001 -0.00000 0.00001 -2.95255 D86 0.18960 0.00000 0.00001 -0.00000 0.00001 0.18961 D87 0.19957 0.00000 0.00001 -0.00000 0.00001 0.19958 D88 -2.94145 0.00000 0.00001 -0.00000 0.00001 -2.94144 D89 -3.13207 -0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 -0.00000 0.00000 -0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 -0.00000 0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 -0.00000 0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 0.00000 -0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 -0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14130 -0.00000 0.00000 -0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 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=-3.256166D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721810 5.243762 7.310624 2 9 0 -1.084176 8.017445 3.886600 3 9 0 3.937980 9.708414 4.055859 4 8 0 3.114098 5.633791 4.849459 5 1 0 3.284141 5.418552 3.910717 6 7 0 5.213035 7.482202 0.928337 7 7 0 4.354765 6.046531 2.436331 8 7 0 4.959646 7.083866 3.063285 9 7 0 2.065431 7.505617 8.473205 10 7 0 -0.534368 9.408723 15.377001 11 6 0 4.530787 6.334511 1.159228 12 6 0 5.460298 7.926981 2.149616 13 6 0 4.959978 7.156848 4.514393 14 6 0 3.561065 6.918541 5.052948 15 6 0 2.448743 8.030807 4.953223 16 6 0 1.090567 7.559633 4.614012 17 6 0 0.150185 8.435697 4.211103 18 6 0 0.392186 9.854509 4.357296 19 6 0 1.681692 10.263483 4.334114 20 6 0 2.691155 9.395237 4.469482 21 6 0 3.116204 7.540177 6.305736 22 6 0 2.334984 6.873593 7.367696 23 6 0 1.062601 5.467377 8.877205 24 6 0 1.343719 6.721202 9.345026 25 6 0 0.941887 7.282063 10.649762 26 6 0 0.408183 6.470603 11.658888 27 6 0 0.024733 7.012438 12.875017 28 6 0 0.177391 8.385444 13.100763 29 6 0 0.716108 9.205950 12.103684 30 6 0 1.093955 8.652881 10.890248 31 6 0 -0.216168 8.951374 14.359643 32 1 0 4.154087 5.693281 0.375755 33 1 0 5.983924 8.833295 2.413902 34 1 0 0.855413 6.507566 4.707215 35 1 0 -0.445377 10.491031 4.637762 36 1 0 3.761035 8.313034 6.711184 37 1 0 0.503663 4.675708 9.354123 38 1 0 0.298328 5.402911 11.505213 39 1 0 -0.386213 6.376955 13.651020 40 1 0 0.834980 10.268815 12.280741 41 1 0 1.511535 9.282075 10.113518 42 1 0 5.357480 8.124358 4.806934 43 1 0 5.603530 6.368717 4.913130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224061 0.000000 3 F 5.952984 5.301894 0.000000 4 O 2.854457 4.922846 4.232154 0.000000 5 H 3.745771 5.083012 4.341829 0.977998 0.000000 6 N 7.611363 6.978013 4.045142 4.816363 4.107782 7 N 5.597823 5.964047 4.025663 2.744594 1.927280 8 N 5.648845 6.170673 2.986178 2.949437 2.509727 9 N 2.566253 5.587391 5.279366 4.211291 5.163080 10 N 9.354340 11.587375 12.176205 11.763951 12.727063 11 C 6.849800 6.465187 4.486102 4.014452 3.156549 12 C 6.914619 6.771665 3.020715 4.248826 3.758903 13 C 4.686634 6.137308 2.786614 2.416452 2.488881 14 C 3.359292 4.913880 2.986577 1.375416 1.905609 15 C 3.722014 3.690445 2.416082 2.489809 2.934039 16 C 3.610185 2.338424 3.610617 2.803387 3.144935 17 C 4.718631 1.343088 3.998912 4.128311 4.360627 18 C 5.634628 2.403332 3.561582 5.046334 5.314184 19 C 5.835993 3.590958 2.340164 4.873542 5.120591 20 C 5.123130 4.060934 1.350458 3.804174 4.059294 21 C 2.868389 4.870646 3.230868 2.398969 3.203999 22 C 1.742294 5.011695 4.644789 2.913013 3.868947 23 C 1.714274 6.001469 7.035593 4.523171 5.440921 24 C 2.542552 6.113046 6.605218 4.952457 5.915560 25 C 3.989084 7.098315 7.638278 6.409275 7.373842 26 C 4.705119 8.064014 8.986041 7.374995 8.331392 27 C 6.080358 9.112155 10.017950 8.709444 9.670723 28 C 6.766173 9.307404 9.884461 9.180406 10.144520 29 C 6.299507 8.495531 8.683342 8.434125 9.384236 30 C 4.982971 7.362006 7.477399 7.048902 7.998228 31 C 8.197000 10.550370 11.135440 10.608517 11.572081 32 H 7.362775 6.720653 5.450795 4.593381 3.650786 33 H 7.418103 7.265844 2.765456 4.940108 4.603233 34 H 3.020858 2.591360 4.491315 2.425979 2.778323 35 H 6.274928 2.662881 4.490537 6.025567 6.337818 36 H 3.733389 5.616201 3.004853 3.326092 4.055622 37 H 2.445906 6.601686 8.074297 5.293798 6.157398 38 H 4.432404 8.172538 9.342232 7.230555 8.160374 39 H 6.777058 9.925839 11.039220 9.501156 10.452921 40 H 7.123180 8.900193 8.808595 9.049960 9.979015 41 H 4.920203 6.863783 6.539467 6.602158 7.519553 42 H 5.271090 6.507947 2.255731 3.352236 3.524673 43 H 4.699069 6.964013 3.829170 2.596428 2.699484 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175145 6.619202 6.149927 0.000000 10 N 15.668695 14.236182 13.682718 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402976 12 C 1.323061 2.200114 1.340256 7.189607 14.597784 13 C 3.609666 2.432576 1.452942 4.916528 12.379622 14 C 4.478743 2.870025 2.437647 3.778854 11.382427 15 C 4.913449 3.728943 3.282255 3.579529 10.929444 16 C 5.530365 4.205563 4.195341 3.980785 11.040900 17 C 6.108858 5.151351 5.125997 4.764318 11.229099 18 C 6.373868 5.821755 5.496601 5.025709 11.067570 19 C 5.639612 5.341309 4.740248 4.988502 11.295437 20 C 4.749662 4.256187 3.530705 4.471241 11.374452 21 C 5.772043 4.328660 3.757657 2.408992 9.955200 22 C 7.079472 5.392764 5.045892 1.301639 8.877445 23 C 9.190763 7.256626 7.183430 2.307229 7.767359 24 C 9.294696 7.566482 7.257185 1.377042 6.865472 25 C 10.620210 8.979683 8.586984 2.459618 5.389694 26 C 11.800621 10.040463 9.745578 3.737151 4.831700 27 C 13.033124 11.342324 10.983103 4.876845 3.509231 28 C 13.203844 11.689785 11.194420 5.074749 2.595180 29 C 12.168897 10.801827 10.209784 4.229915 3.509902 30 C 10.843292 9.428396 8.869427 2.846414 4.832565 31 C 14.561411 13.095683 12.565204 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556621 16.150031 33 H 2.150959 3.228113 2.128696 7.337062 14.521060 34 H 5.849675 4.197014 4.458627 4.079575 11.144171 35 H 7.404763 6.902263 6.580428 5.470601 10.794006 36 H 6.019959 4.874825 4.031711 2.575212 9.733828 37 H 10.052287 8.035297 8.076488 3.350152 7.730071 38 H 11.846860 9.955579 9.788751 4.091100 5.632997 39 H 13.944168 12.180120 11.881838 5.839024 3.491787 40 H 12.482374 11.275149 10.588592 4.862777 3.493093 41 H 10.065197 8.802948 8.150300 2.480570 5.648541 42 H 3.934049 3.307953 2.069108 4.966082 12.169215 43 H 4.155829 2.792445 2.085175 5.146341 12.506319 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612946 1.517824 0.000000 15 C 4.648304 4.115878 2.694935 1.576179 0.000000 16 C 5.027084 5.030184 3.891594 2.589792 1.477062 17 C 5.737473 5.718900 4.986135 3.826821 2.449091 18 C 6.304447 5.854484 5.307238 4.375572 2.812551 19 C 5.799489 4.950671 4.520049 3.903511 2.440595 20 C 4.869299 3.899450 3.187469 2.689089 1.467800 21 C 5.471857 4.787246 2.599106 1.467586 1.586037 22 C 6.607363 6.172971 3.887437 2.619800 2.679882 23 C 8.505728 8.405346 6.089170 4.793030 4.887760 24 C 8.792851 8.376995 6.049970 4.835028 4.714242 25 C 10.190598 9.648027 7.335086 6.190037 5.939847 26 C 11.280836 10.866055 8.499034 7.333468 7.180812 27 C 12.570753 12.058855 9.709662 8.584825 8.346719 28 C 12.874729 12.167453 9.904966 8.852591 8.465649 29 C 11.940606 11.100747 8.933454 7.939704 7.450643 30 C 10.577307 9.797476 7.604984 6.570284 6.121331 31 C 14.269987 13.503941 11.266844 10.247657 9.819875 32 H 1.080236 3.137226 4.463162 4.871250 5.415297 33 H 3.151148 1.079554 2.875935 4.062154 4.426019 34 H 5.111413 5.455366 4.160072 2.758438 2.217991 35 H 7.357926 6.902335 6.352154 5.383924 3.811581 36 H 5.944013 4.883076 2.756832 2.175855 2.211829 37 H 9.280392 9.329734 7.031202 5.733944 5.865829 38 H 11.216996 10.979256 8.583638 7.387443 7.379614 39 H 13.424738 12.994867 10.614517 9.476348 9.296445 40 H 12.362273 11.380573 9.328243 8.420028 7.829779 41 H 9.898653 8.991815 6.910756 5.949473 5.391908 42 H 4.146412 2.666621 1.086123 2.177527 2.913915 43 H 3.904322 3.175801 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639226 3.739881 4.070974 3.655340 2.644569 22 C 3.098710 4.144586 4.660776 4.595733 3.858133 23 C 4.749013 5.604991 6.334505 6.635177 6.124401 24 C 4.811397 5.542669 5.966613 6.145829 5.721624 25 C 6.043957 6.588929 6.820174 7.023075 6.761753 26 C 7.161138 7.706987 8.047628 8.346261 8.090303 27 C 8.347432 8.780934 8.986876 9.287724 9.134580 28 C 8.575593 8.889843 8.868624 9.090879 9.046419 29 C 7.677615 7.950245 7.780236 7.900440 7.887819 30 C 6.370741 6.748989 6.679510 6.776604 6.657956 31 C 9.930852 10.168235 10.061446 10.287601 10.318180 32 H 5.552590 6.185626 6.878983 6.532082 5.709926 33 H 5.514313 6.117232 6.007262 4.923602 3.922183 34 H 1.082048 2.112146 3.396917 3.863787 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478095 4.393596 4.389314 3.711924 2.709435 37 H 5.579438 6.380683 7.197269 7.603386 7.135741 38 H 7.264141 7.900872 8.421298 8.772885 8.435983 39 H 9.232937 9.676682 9.953522 10.304663 10.143021 40 H 8.135338 8.303513 7.946615 7.991610 8.076156 41 H 5.778286 6.116219 5.891919 5.864608 5.767101 42 H 4.308443 5.250510 5.277285 4.279115 2.972927 43 H 4.677028 5.874029 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093735 4.721153 3.028611 2.508383 1.400587 27 C 7.279502 5.973869 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209333 4.270314 2.794514 29 C 6.492417 5.521796 4.950470 3.765377 2.422025 30 C 5.132773 4.136954 3.768390 2.486258 1.400036 31 C 8.829587 7.727411 6.620469 5.705550 4.229765 32 H 6.297055 7.320486 9.048921 9.455296 10.881070 33 H 5.004233 6.457188 8.793356 8.604239 9.780483 34 H 2.955119 3.066149 4.302759 4.668338 5.993429 35 H 4.916761 5.316842 6.744180 6.290533 6.954575 36 H 1.085129 2.129934 4.480062 3.913371 4.952059 37 H 4.931858 3.482863 1.080094 2.211295 2.943435 38 H 6.288314 4.840446 2.737644 2.738091 2.162679 39 H 8.220293 6.865255 5.071066 4.653252 3.404501 40 H 6.953427 6.157561 5.889794 4.632796 3.404734 41 H 4.484237 3.744114 4.035087 2.678957 2.147580 42 H 2.758802 4.154202 6.486342 6.218794 7.371944 43 H 3.081957 4.118639 6.094779 6.157267 7.448091 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914072 13.229637 13.601018 12.716245 11.343642 33 H 11.051741 12.176305 12.170678 11.035427 9.787379 34 H 6.966142 8.225443 8.627734 7.874544 6.548983 35 H 8.135638 8.953992 8.743210 7.664233 6.696411 36 H 6.254274 7.324229 7.326286 6.256831 4.969244 37 H 2.922790 4.252808 5.282603 5.303613 4.304188 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612765 9.734912 9.782080 8.715202 7.447395 43 H 8.515119 9.743151 10.027338 9.145537 7.828129 31 32 33 34 35 31 C 0.000000 32 H 15.008779 0.000000 33 H 13.459414 4.166778 0.000000 34 H 10.014482 5.505076 6.080290 0.000000 35 H 9.845712 7.895454 7.002111 4.191046 0.000000 36 H 8.644336 6.866969 4.866060 3.964624 5.170750 37 H 6.622289 9.745366 9.771667 5.007314 7.547365 38 H 4.583020 11.782022 11.258130 6.909659 8.579274 39 H 2.675573 14.046865 13.148578 9.030524 9.907974 40 H 2.676266 13.178797 11.221714 8.456105 7.752665 41 H 4.596075 10.709181 8.915591 6.111997 5.939275 42 H 11.090706 5.195540 2.573252 4.784617 6.269203 43 H 11.391910 4.810912 3.530579 4.754608 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591045 2.279950 0.000000 39 H 8.313206 4.706320 2.453946 0.000000 40 H 6.588387 6.321211 4.956457 4.302970 0.000000 41 H 4.192275 4.776097 4.296114 4.955309 2.475528 42 H 2.492068 7.491973 8.824298 10.689307 8.994971 43 H 3.226167 6.971179 8.516660 10.593763 9.603725 41 42 43 41 H 0.000000 42 H 6.655181 0.000000 43 H 7.230222 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257179 0.0643489 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7252727192 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6911290560 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2147. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2858 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2147. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2777 1243. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001338 -0.000000245 -0.000000109 2 9 -0.000000244 -0.000001752 -0.000000038 3 9 -0.000001168 0.000001163 0.000000125 4 8 0.000001122 0.000000619 -0.000000070 5 1 0.000001283 0.000000757 -0.000000106 6 7 0.000000126 0.000002002 0.000000033 7 7 0.000000955 0.000001456 -0.000000040 8 7 0.000000354 0.000001796 0.000000017 9 7 0.000000073 -0.000000136 -0.000000018 10 7 -0.000001136 -0.000001919 0.000000114 11 6 0.000000796 0.000001616 -0.000000076 12 6 -0.000000195 0.000002147 0.000000067 13 6 0.000000287 0.000001693 0.000000026 14 6 0.000000477 0.000001011 0.000000012 15 6 -0.000000321 0.000000152 -0.000000012 16 6 0.000000078 -0.000000521 0.000000006 17 6 -0.000000416 -0.000000974 0.000000030 18 6 -0.000001322 -0.000000980 0.000000058 19 6 -0.000001535 -0.000000078 0.000000089 20 6 -0.000000981 0.000000365 0.000000155 21 6 0.000000018 0.000000546 0.000000044 22 6 0.000000410 0.000000103 -0.000000059 23 6 0.000001148 -0.000000741 -0.000000116 24 6 0.000000505 -0.000000586 -0.000000054 25 6 0.000000132 -0.000000885 -0.000000026 26 6 0.000000535 -0.000001237 -0.000000031 27 6 0.000000252 -0.000001415 -0.000000052 28 6 -0.000000539 -0.000001376 0.000000099 29 6 -0.000000991 -0.000001127 0.000000150 30 6 -0.000000628 -0.000000742 0.000000064 31 6 -0.000000813 -0.000001791 -0.000000191 32 1 0.000001174 0.000001434 -0.000000062 33 1 -0.000000686 0.000002405 0.000000091 34 1 0.000000650 -0.000000631 -0.000000063 35 1 -0.000001636 -0.000001401 0.000000089 36 1 -0.000000429 0.000000942 0.000000030 37 1 0.000001651 -0.000001070 -0.000000147 38 1 0.000001173 -0.000001277 -0.000000137 39 1 0.000000601 -0.000001771 -0.000000111 40 1 -0.000001557 -0.000001027 0.000000104 41 1 -0.000000978 -0.000000523 0.000000074 42 1 -0.000000283 0.000001923 0.000000058 43 1 0.000000718 0.000002075 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002405 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 0.000000226 RMS 0.000000055 Search for a local minimum. Step number 195 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -4.68D-11 DEPred=-3.26D-12 R= 1.44D+01 Trust test= 1.44D+01 RLast= 2.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-8.76318476D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20743 0.79257 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29246 -0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 -0.00000 0.00000 -0.00000 3.23951 R3 2.53807 0.00000 0.00000 -0.00000 0.00000 2.53807 R4 2.55200 0.00000 0.00000 -0.00000 0.00000 2.55200 R5 1.84815 0.00000 -0.00000 0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 -0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 0.00000 0.00000 -0.00000 0.00000 2.50022 R9 2.55987 0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53272 -0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 -0.00000 -0.00000 0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 0.00000 0.00000 0.00000 2.97855 R22 2.77334 -0.00000 -0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 -0.00000 0.00000 -0.00000 2.79124 R24 2.77374 0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 -0.00000 0.00000 2.99718 R26 2.54527 -0.00000 0.00000 -0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 -0.00000 0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 -0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 -0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 -0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 0.00000 -0.00000 2.61820 R40 2.04898 0.00000 -0.00000 0.00000 -0.00000 2.04898 R41 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 -0.00000 0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 -0.00000 0.00000 1.55417 A2 1.86615 0.00000 0.00000 -0.00000 0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 0.00000 0.00000 -0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 0.00000 -0.00000 1.91029 A6 2.09533 0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 0.00000 -0.00000 0.00000 2.15890 A11 2.12389 0.00000 -0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 0.00000 0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 0.00000 -0.00000 0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 0.00000 1.96232 A19 1.87555 0.00000 -0.00000 0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 0.00000 -0.00000 2.00804 A24 2.11434 -0.00000 0.00000 0.00000 0.00000 2.11434 A25 2.11269 -0.00000 0.00000 -0.00000 0.00000 2.11269 A26 2.02454 0.00000 0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 0.00000 -0.00000 2.09336 A31 2.09809 0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 0.00000 -0.00000 2.10759 A35 2.07551 0.00000 -0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 0.00000 -0.00000 2.06090 A39 2.16626 0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 -0.00000 -0.00000 0.00000 -0.00000 2.11885 A41 2.05895 0.00000 -0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 0.00000 -0.00000 2.11175 A43 2.10810 -0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 -0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 0.00000 -0.00000 0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 -0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 0.00000 0.00000 1.93177 A53 2.10238 0.00000 -0.00000 0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 -0.00000 0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 -0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 0.00000 0.00000 2.08788 A60 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 -0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 0.00000 -0.00000 2.07312 A64 2.08860 0.00000 -0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 -0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 -0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 0.00000 -0.00000 2.09371 A70 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 -0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 -0.00000 0.00000 2.07990 A75 2.09559 0.00000 -0.00000 0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 -0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 -0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84933 -0.00000 0.00000 0.00000 0.00000 -0.84933 D6 1.68033 -0.00000 -0.00000 0.00000 0.00000 1.68033 D7 2.90251 0.00000 -0.00000 0.00000 0.00000 2.90251 D8 -0.00796 0.00000 -0.00000 0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 -0.00000 0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 -0.00000 0.00000 -0.00074 D13 3.11801 0.00000 -0.00000 0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 0.00000 -0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 -0.00000 0.00000 -3.11981 D19 0.01967 -0.00000 0.00000 -0.00000 0.00000 0.01967 D20 -0.84167 -0.00000 -0.00000 -0.00000 -0.00000 -0.84167 D21 -2.99533 -0.00000 -0.00000 -0.00000 -0.00000 -2.99533 D22 1.21492 -0.00000 -0.00000 -0.00000 -0.00000 1.21491 D23 2.27161 -0.00000 -0.00000 -0.00000 -0.00000 2.27160 D24 0.11795 -0.00000 -0.00000 -0.00000 -0.00000 0.11795 D25 -1.95499 -0.00000 -0.00000 -0.00000 -0.00000 -1.95500 D26 -0.00365 -0.00000 -0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13483 D30 1.17677 -0.00000 0.00000 -0.00000 0.00000 1.17677 D31 -1.31006 0.00000 0.00000 -0.00000 0.00000 -1.31006 D32 -2.61582 -0.00000 0.00000 -0.00000 0.00000 -2.61581 D33 -2.99542 -0.00000 0.00000 -0.00000 0.00000 -2.99542 D34 0.80093 0.00000 0.00000 -0.00000 0.00000 0.80093 D35 -0.50483 -0.00000 0.00000 -0.00000 0.00000 -0.50483 D36 -0.89807 -0.00000 0.00000 -0.00000 0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 -0.00000 0.00000 2.89829 D38 1.59253 -0.00000 0.00000 -0.00000 0.00000 1.59253 D39 -0.03307 0.00000 -0.00000 -0.00000 -0.00000 -0.03307 D40 -2.58384 0.00000 -0.00000 0.00000 -0.00000 -2.58384 D41 2.44362 0.00000 -0.00000 -0.00000 -0.00000 2.44362 D42 -0.10715 0.00000 -0.00000 0.00000 -0.00000 -0.10716 D43 0.08074 -0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 -0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 -0.00000 0.00000 0.19780 D47 -2.87880 0.00000 0.00000 0.00000 0.00000 -2.87880 D48 0.27920 0.00000 0.00000 0.00000 0.00000 0.27920 D49 -0.25760 0.00000 0.00000 0.00000 0.00000 -0.25760 D50 2.90040 -0.00000 0.00000 0.00000 0.00000 2.90040 D51 2.30481 0.00000 0.00000 0.00000 0.00000 2.30481 D52 -0.82038 0.00000 0.00000 0.00000 0.00000 -0.82038 D53 0.02712 -0.00000 -0.00000 -0.00000 -0.00000 0.02712 D54 3.06911 -0.00000 -0.00000 -0.00000 -0.00000 3.06911 D55 -2.54457 -0.00000 -0.00000 -0.00000 -0.00000 -2.54457 D56 0.49742 -0.00000 -0.00000 -0.00000 -0.00000 0.49742 D57 1.18260 -0.00000 -0.00000 -0.00000 -0.00000 1.18260 D58 -2.05859 -0.00000 -0.00000 -0.00000 -0.00000 -2.05860 D59 -0.23421 -0.00000 -0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57215 -0.00000 -0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 -0.00000 0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 0.00000 0.00000 -0.05683 D63 3.12939 -0.00000 -0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 -0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 0.00000 -0.02878 D66 2.91833 0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 0.00000 -0.00000 -2.84724 D68 0.46482 0.00000 -0.00000 0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 -0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00000 0.00000 2.70798 D73 2.79024 -0.00000 0.00000 0.00000 0.00000 2.79024 D74 -0.24871 0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05477 -0.00000 -0.00001 -0.00000 -0.00001 -0.05478 D76 3.07015 -0.00000 -0.00001 -0.00000 -0.00001 3.07014 D77 1.28104 -0.00000 -0.00001 -0.00000 -0.00001 1.28103 D78 -1.87722 -0.00000 -0.00001 -0.00000 -0.00001 -1.87723 D79 -2.67221 -0.00000 -0.00001 -0.00000 -0.00001 -2.67222 D80 0.45271 -0.00000 -0.00001 -0.00000 -0.00001 0.45271 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13899 D83 -3.12191 -0.00000 -0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 -0.00000 -0.00000 0.00000 -0.00000 0.00956 D85 -2.95255 -0.00000 -0.00001 0.00000 -0.00001 -2.95256 D86 0.18961 -0.00000 -0.00001 0.00000 -0.00001 0.18960 D87 0.19958 -0.00000 -0.00001 0.00000 -0.00001 0.19958 D88 -2.94144 -0.00000 -0.00001 0.00000 -0.00001 -2.94145 D89 -3.13207 -0.00000 -0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 -0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 -0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 -0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 -0.00000 0.00000 -0.00437 D105 0.00335 0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 -0.00000 0.00149 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=-1.105885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721802 5.243766 7.310622 2 9 0 -1.084175 8.017437 3.886584 3 9 0 3.937978 9.708416 4.055862 4 8 0 3.114099 5.633792 4.849461 5 1 0 3.284144 5.418552 3.910720 6 7 0 5.213037 7.482203 0.928341 7 7 0 4.354771 6.046530 2.436335 8 7 0 4.959648 7.083868 3.063289 9 7 0 2.065427 7.505619 8.473206 10 7 0 -0.534353 9.408719 15.377009 11 6 0 4.530794 6.334509 1.159232 12 6 0 5.460298 7.926984 2.149620 13 6 0 4.959977 7.156851 4.514396 14 6 0 3.561063 6.918543 5.052950 15 6 0 2.448740 8.030807 4.953220 16 6 0 1.090566 7.559630 4.614005 17 6 0 0.150184 8.435691 4.211091 18 6 0 0.392181 9.854504 4.357283 19 6 0 1.681687 10.263481 4.334105 20 6 0 2.691151 9.395237 4.469479 21 6 0 3.116199 7.540179 6.305735 22 6 0 2.334979 6.873596 7.367695 23 6 0 1.062594 5.467380 8.877203 24 6 0 1.343715 6.721204 9.345026 25 6 0 0.941887 7.282064 10.649763 26 6 0 0.408176 6.470604 11.658886 27 6 0 0.024730 7.012438 12.875017 28 6 0 0.177398 8.385442 13.100768 29 6 0 0.716121 9.205947 12.103692 30 6 0 1.093965 8.652880 10.890254 31 6 0 -0.216157 8.951371 14.359650 32 1 0 4.154097 5.693277 0.375759 33 1 0 5.983920 8.833300 2.413905 34 1 0 0.855413 6.507563 4.707209 35 1 0 -0.445384 10.491025 4.637743 36 1 0 3.761027 8.313039 6.711184 37 1 0 0.503655 4.675711 9.354121 38 1 0 0.298313 5.402913 11.505208 39 1 0 -0.386221 6.376956 13.651019 40 1 0 0.835001 10.268811 12.280752 41 1 0 1.511549 9.282073 10.113526 42 1 0 5.357477 8.124362 4.806937 43 1 0 5.603529 6.368721 4.913136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224059 0.000000 3 F 5.952982 5.301894 0.000000 4 O 2.854457 4.922845 4.232154 0.000000 5 H 3.745770 5.083011 4.341831 0.977998 0.000000 6 N 7.611362 6.978005 4.045144 4.816363 4.107781 7 N 5.597823 5.964045 4.025666 2.744594 1.927280 8 N 5.648846 6.170669 2.986179 2.949437 2.509727 9 N 2.566253 5.587401 5.279364 4.211291 5.163080 10 N 9.354340 11.587401 12.176204 11.763951 12.727064 11 C 6.849800 6.465181 4.486105 4.014452 3.156549 12 C 6.914618 6.771658 3.020715 4.248825 3.758902 13 C 4.686635 6.137307 2.786614 2.416452 2.488880 14 C 3.359292 4.913880 2.986576 1.375416 1.905609 15 C 3.722013 3.690445 2.416082 2.489809 2.934039 16 C 3.610183 2.338424 3.610618 2.803387 3.144934 17 C 4.718629 1.343088 3.998913 4.128310 4.360626 18 C 5.634626 2.403332 3.561582 5.046334 5.314183 19 C 5.835991 3.590958 2.340163 4.873542 5.120592 20 C 5.123128 4.060934 1.350458 3.804174 4.059295 21 C 2.868389 4.870647 3.230866 2.398968 3.203998 22 C 1.742294 5.011699 4.644787 2.913013 3.868947 23 C 1.714274 6.001474 7.035591 4.523170 5.440921 24 C 2.542552 6.113057 6.605217 4.952457 5.915560 25 C 3.989084 7.098331 7.638277 6.409275 7.373842 26 C 4.705119 8.064025 8.986039 7.374994 8.331392 27 C 6.080358 9.112169 10.017949 8.709444 9.670723 28 C 6.766173 9.307426 9.884460 9.180406 10.144520 29 C 6.299508 8.495557 8.683341 8.434124 9.384237 30 C 4.982971 7.362030 7.477398 7.048901 7.998229 31 C 8.197001 10.550394 11.135439 10.608517 11.572081 32 H 7.362774 6.720647 5.450799 4.593381 3.650786 33 H 7.418102 7.265836 2.765453 4.940107 4.603232 34 H 3.020856 2.591360 4.491315 2.425979 2.778322 35 H 6.274926 2.662881 4.490537 6.025567 6.337817 36 H 3.733390 5.616202 3.004849 3.326092 4.055622 37 H 2.445906 6.601689 8.074295 5.293798 6.157398 38 H 4.432404 8.172542 9.342230 7.230555 8.160373 39 H 6.777058 9.925851 11.039219 9.501155 10.452920 40 H 7.123180 8.900224 8.808594 9.049960 9.979016 41 H 4.920203 6.863811 6.539466 6.602158 7.519554 42 H 5.271091 6.507947 2.255730 3.352236 3.524673 43 H 4.699071 6.964012 3.829170 2.596427 2.699483 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175144 6.619202 6.149926 0.000000 10 N 15.668694 14.236183 13.682715 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402976 12 C 1.323061 2.200114 1.340256 7.189606 14.597781 13 C 3.609666 2.432576 1.452942 4.916526 12.379618 14 C 4.478742 2.870026 2.437647 3.778854 11.382426 15 C 4.913447 3.728944 3.282255 3.579532 10.929450 16 C 5.530361 4.205562 4.195339 3.980791 11.040912 17 C 6.108852 5.151349 5.125994 4.764327 11.229119 18 C 6.373861 5.821754 5.496599 5.025717 11.067591 19 C 5.639607 5.341309 4.740247 4.988508 11.295450 20 C 4.749660 4.256188 3.530705 4.471243 11.374458 21 C 5.772041 4.328661 3.757657 2.408992 9.955199 22 C 7.079471 5.392765 5.045892 1.301639 8.877445 23 C 9.190762 7.256626 7.183430 2.307229 7.767359 24 C 9.294695 7.566482 7.257184 1.377042 6.865472 25 C 10.620209 8.979684 8.586983 2.459618 5.389694 26 C 11.800620 10.040463 9.745578 3.737151 4.831700 27 C 13.033123 11.342324 10.983102 4.876845 3.509231 28 C 13.203844 11.689785 11.194418 5.074749 2.595180 29 C 12.168896 10.801828 10.209782 4.229914 3.509901 30 C 10.843291 9.428397 8.869425 2.846414 4.832565 31 C 14.561411 13.095683 12.565202 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556621 16.150034 33 H 2.150959 3.228113 2.128696 7.337060 14.521056 34 H 5.849671 4.197014 4.458626 4.079581 11.144182 35 H 7.404756 6.902262 6.580426 5.470612 10.794032 36 H 6.019958 4.874825 4.031711 2.575210 9.733825 37 H 10.052286 8.035297 8.076488 3.350152 7.730072 38 H 11.846860 9.955579 9.788752 4.091101 5.632997 39 H 13.944167 12.180120 11.881838 5.839025 3.491787 40 H 12.482373 11.275149 10.588589 4.862776 3.493093 41 H 10.065196 8.802949 8.150297 2.480569 5.648540 42 H 3.934049 3.307954 2.069108 4.966081 12.169210 43 H 4.155829 2.792444 2.085175 5.146339 12.506312 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612944 1.517824 0.000000 15 C 4.648303 4.115876 2.694936 1.576179 0.000000 16 C 5.027082 5.030179 3.891593 2.589792 1.477062 17 C 5.737469 5.718894 4.986134 3.826821 2.449091 18 C 6.304443 5.854478 5.307238 4.375572 2.812551 19 C 5.799487 4.950666 4.520049 3.903511 2.440595 20 C 4.869299 3.899447 3.187470 2.689089 1.467800 21 C 5.471857 4.787245 2.599106 1.467586 1.586037 22 C 6.607363 6.172970 3.887437 2.619800 2.679883 23 C 8.505728 8.405345 6.089170 4.793030 4.887760 24 C 8.792851 8.376994 6.049969 4.835028 4.714244 25 C 10.190599 9.648025 7.335084 6.190037 5.939851 26 C 11.280835 10.866054 8.499033 7.333468 7.180814 27 C 12.570753 12.058853 9.709660 8.584824 8.346722 28 C 12.874730 12.167451 9.904962 8.852591 8.465654 29 C 11.940607 11.100744 8.933450 7.939703 7.450649 30 C 10.577308 9.797473 7.604980 6.570283 6.121337 31 C 14.269988 13.503938 11.266840 10.247656 9.819880 32 H 1.080236 3.137226 4.463162 4.871250 5.415297 33 H 3.151148 1.079554 2.875935 4.062153 4.426015 34 H 5.111410 5.455362 4.160072 2.758439 2.217991 35 H 7.357922 6.902329 6.352154 5.383925 3.811581 36 H 5.944013 4.883075 2.756833 2.175855 2.211829 37 H 9.280392 9.329733 7.031202 5.733944 5.865829 38 H 11.216996 10.979256 8.583639 7.387443 7.379615 39 H 13.424738 12.994866 10.614516 9.476348 9.296447 40 H 12.362275 11.380570 9.328237 8.420026 7.829786 41 H 9.898655 8.991812 6.910751 5.949472 5.391915 42 H 4.146412 2.666621 1.086123 2.177527 2.913916 43 H 3.904322 3.175802 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639226 3.739882 4.070975 3.655341 2.644568 22 C 3.098712 4.144589 4.660779 4.595735 3.858133 23 C 4.749015 5.604994 6.334508 6.635179 6.124401 24 C 4.811403 5.542677 5.966621 6.145834 5.721625 25 C 6.043965 6.588941 6.820186 7.023083 6.761756 26 C 7.161144 7.706996 8.047637 8.346267 8.090305 27 C 8.347439 8.780945 8.986888 9.287732 9.134583 28 C 8.575604 8.889860 8.868642 9.090891 9.046424 29 C 7.677628 7.950266 7.780258 7.900454 7.887825 30 C 6.370754 6.749008 6.679530 6.776618 6.657962 31 C 9.930864 10.168254 10.061465 10.287614 10.318185 32 H 5.552588 6.185623 6.878979 6.532081 5.709926 33 H 5.514308 6.117225 6.007255 4.923595 3.922179 34 H 1.082048 2.112146 3.396917 3.863787 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478095 4.393597 4.389315 3.711924 2.709433 37 H 5.579440 6.380686 7.197272 7.603387 7.135740 38 H 7.264143 7.900875 8.421301 8.772888 8.435983 39 H 9.232942 9.676691 9.953531 10.304669 10.143023 40 H 8.135354 8.303537 7.946641 7.991628 8.076164 41 H 5.778301 6.116242 5.891944 5.864624 5.767108 42 H 4.308443 5.250510 5.277286 4.279116 2.972928 43 H 4.677027 5.874028 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093735 4.721154 3.028610 2.508383 1.400587 27 C 7.279503 5.973870 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209333 4.270314 2.794514 29 C 6.492416 5.521796 4.950470 3.765377 2.422025 30 C 5.132772 4.136954 3.768390 2.486258 1.400036 31 C 8.829587 7.727410 6.620470 5.705550 4.229765 32 H 6.297055 7.320486 9.048921 9.455297 10.881071 33 H 5.004231 6.457186 8.793355 8.604237 9.780480 34 H 2.955120 3.066151 4.302761 4.668343 5.993436 35 H 4.916763 5.316846 6.744184 6.290543 6.954591 36 H 1.085129 2.129934 4.480062 3.913370 4.952057 37 H 4.931858 3.482862 1.080094 2.211295 2.943435 38 H 6.288315 4.840447 2.737644 2.738091 2.162679 39 H 8.220294 6.865255 5.071066 4.653253 3.404501 40 H 6.953426 6.157560 5.889795 4.632796 3.404734 41 H 4.484235 3.744113 4.035088 2.678957 2.147580 42 H 2.758803 4.154202 6.486342 6.218793 7.371941 43 H 3.081957 4.118639 6.094780 6.157265 7.448087 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914073 13.229638 13.601020 12.716247 11.343644 33 H 11.051739 12.176303 12.170674 11.035422 9.787375 34 H 6.966147 8.225450 8.627744 7.874557 6.548995 35 H 8.135650 8.954008 8.743233 7.664262 6.696437 36 H 6.254274 7.324228 7.326283 6.256827 4.969240 37 H 2.922789 4.252808 5.282604 5.303614 4.304189 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612764 9.734910 9.782076 8.715196 7.447390 43 H 8.515118 9.743148 10.027332 9.145530 7.828122 31 32 33 34 35 31 C 0.000000 32 H 15.008781 0.000000 33 H 13.459410 4.166778 0.000000 34 H 10.014494 5.505074 6.080286 0.000000 35 H 9.845738 7.895450 7.002104 4.191046 0.000000 36 H 8.644333 6.866969 4.866059 3.964625 5.170752 37 H 6.622289 9.745366 9.771666 5.007316 7.547368 38 H 4.583020 11.782021 11.258129 6.909661 8.579280 39 H 2.675574 14.046865 13.148576 9.030529 9.907987 40 H 2.676266 13.178800 11.221708 8.456120 7.752699 41 H 4.596074 10.709184 8.915586 6.112012 5.939306 42 H 11.090702 5.195540 2.573252 4.784617 6.269204 43 H 11.391903 4.810911 3.530581 4.754607 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591046 2.279948 0.000000 39 H 8.313206 4.706319 2.453945 0.000000 40 H 6.588381 6.321213 4.956457 4.302970 0.000000 41 H 4.192268 4.776098 4.296114 4.955309 2.475528 42 H 2.492069 7.491973 8.824299 10.689307 8.994963 43 H 3.226168 6.971180 8.516662 10.593761 9.603715 41 42 43 41 H 0.000000 42 H 6.655174 0.000000 43 H 7.230213 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257177 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7250817517 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6909380928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2085 298. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1946 1823. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001358 -0.000000279 -0.000000099 2 9 -0.000000232 -0.000001729 0.000000004 3 9 -0.000001160 0.000001155 0.000000071 4 8 0.000001136 0.000000639 -0.000000079 5 1 0.000001280 0.000000777 -0.000000094 6 7 0.000000135 0.000002021 0.000000024 7 7 0.000000893 0.000001486 -0.000000040 8 7 0.000000341 0.000001785 0.000000000 9 7 0.000000026 -0.000000125 -0.000000007 10 7 -0.000001155 -0.000001938 0.000000023 11 6 0.000000765 0.000001631 -0.000000037 12 6 -0.000000108 0.000002092 0.000000067 13 6 0.000000285 0.000001711 0.000000020 14 6 0.000000422 0.000000920 -0.000000046 15 6 -0.000000236 0.000000170 0.000000037 16 6 0.000000057 -0.000000520 -0.000000025 17 6 -0.000000443 -0.000001045 0.000000004 18 6 -0.000001293 -0.000000880 0.000000104 19 6 -0.000001565 -0.000000139 0.000000120 20 6 -0.000000994 0.000000409 0.000000093 21 6 0.000000006 0.000000579 0.000000008 22 6 0.000000419 0.000000087 -0.000000021 23 6 0.000001205 -0.000000734 -0.000000094 24 6 0.000000474 -0.000000577 -0.000000058 25 6 0.000000142 -0.000000884 -0.000000015 26 6 0.000000634 -0.000001237 -0.000000060 27 6 0.000000290 -0.000001527 -0.000000057 28 6 -0.000000534 -0.000001415 0.000000003 29 6 -0.000001015 -0.000001050 0.000000034 30 6 -0.000000679 -0.000000787 0.000000023 31 6 -0.000000867 -0.000001684 0.000000087 32 1 0.000001153 0.000001446 -0.000000065 33 1 -0.000000661 0.000002394 0.000000093 34 1 0.000000650 -0.000000642 -0.000000065 35 1 -0.000001632 -0.000001414 0.000000122 36 1 -0.000000408 0.000000938 0.000000054 37 1 0.000001652 -0.000001066 -0.000000148 38 1 0.000001231 -0.000001279 -0.000000110 39 1 0.000000634 -0.000001777 -0.000000071 40 1 -0.000001625 -0.000000999 0.000000097 41 1 -0.000001023 -0.000000515 0.000000062 42 1 -0.000000288 0.000001929 0.000000057 43 1 0.000000728 0.000002072 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002394 RMS 0.000000899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000041 Search for a local minimum. Step number 196 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 2.23D-11 DEPred=-1.11D-11 R=-2.01D+00 Trust test=-2.01D+00 RLast= 2.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-5.32461467D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57276 0.42724 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 -0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 -0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 -0.00000 0.00000 0.00000 1.84815 R6 2.59916 0.00000 -0.00000 0.00000 0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 0.00000 -0.00000 0.00000 0.00000 2.50022 R9 2.55987 0.00000 -0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 -0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 -0.00000 0.00000 0.00000 0.00000 2.05247 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 -0.00000 -0.00000 -0.00000 2.97855 R22 2.77333 0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 -0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99718 R26 2.54527 0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 0.00000 -0.00000 0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 0.00000 -0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 0.00000 -0.00000 2.64673 R38 2.64568 0.00000 -0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 0.00000 0.00000 -0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 -0.00000 0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 0.00000 -0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 -0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 -0.00000 0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 0.00000 0.00000 1.94944 A9 2.00039 -0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 -0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 -0.00000 0.00000 0.00000 2.14411 A15 1.92439 -0.00000 0.00000 -0.00000 0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 -0.00000 0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 0.00000 -0.00000 0.00000 1.97542 A22 2.00475 -0.00000 0.00000 -0.00000 0.00000 2.00475 A23 2.00804 -0.00000 0.00000 -0.00000 0.00000 2.00804 A24 2.11434 0.00000 -0.00000 0.00000 0.00000 2.11434 A25 2.11269 0.00000 -0.00000 0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 0.00000 -0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A30 2.09336 0.00000 0.00000 -0.00000 0.00000 2.09336 A31 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 -0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 -0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 -0.00000 0.00000 0.00000 0.00000 2.11885 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 0.00000 0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 0.00000 -0.00000 -0.00000 -0.00000 2.12946 A47 1.92664 -0.00000 0.00000 -0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 -0.00000 0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 0.00000 -0.00000 0.00000 2.10238 A54 2.24898 0.00000 -0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 -0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 0.00000 0.00000 2.11825 A59 2.08788 0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 0.00000 0.00000 -0.00000 0.00000 2.07705 A61 2.10750 0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 0.00000 0.00000 2.08860 A65 2.09908 0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 -0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 -0.00000 0.00000 0.00000 2.09532 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 -0.00000 0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 0.00000 0.00000 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84933 -0.00000 -0.00000 -0.00000 -0.00000 -0.84933 D6 1.68033 0.00000 -0.00000 -0.00000 -0.00000 1.68033 D7 2.90251 -0.00000 -0.00000 -0.00000 -0.00000 2.90251 D8 -0.00796 -0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 0.00000 -0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 0.00000 0.00000 3.11801 D14 0.00550 0.00000 0.00000 -0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 -0.00000 -0.00000 -0.00000 0.01967 D20 -0.84167 0.00000 0.00000 0.00000 0.00000 -0.84167 D21 -2.99533 0.00000 0.00000 0.00000 0.00000 -2.99532 D22 1.21491 0.00000 0.00000 0.00000 0.00000 1.21492 D23 2.27160 0.00000 0.00000 0.00000 0.00000 2.27161 D24 0.11795 0.00000 0.00000 0.00000 0.00000 0.11795 D25 -1.95500 0.00000 0.00000 0.00000 0.00001 -1.95499 D26 -0.00365 0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 0.00000 -0.00000 -0.00000 -0.00000 -3.13043 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17677 0.00000 -0.00000 0.00000 0.00000 1.17677 D31 -1.31006 0.00000 -0.00000 0.00000 0.00000 -1.31006 D32 -2.61581 0.00000 -0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 0.00000 -0.00000 0.00000 0.00000 -2.99542 D34 0.80093 0.00000 -0.00000 0.00000 -0.00000 0.80093 D35 -0.50483 0.00000 -0.00000 0.00000 -0.00000 -0.50483 D36 -0.89807 0.00000 -0.00000 0.00000 0.00000 -0.89807 D37 2.89829 0.00000 -0.00000 0.00000 -0.00000 2.89829 D38 1.59253 0.00000 -0.00000 0.00000 0.00000 1.59253 D39 -0.03307 0.00000 0.00000 0.00000 0.00000 -0.03307 D40 -2.58384 -0.00000 0.00000 -0.00000 0.00000 -2.58384 D41 2.44362 -0.00000 0.00000 0.00000 0.00000 2.44362 D42 -0.10716 -0.00000 0.00000 -0.00000 0.00000 -0.10716 D43 0.08074 0.00000 -0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 0.00000 -0.00000 0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 0.00000 -0.00000 0.00000 0.00000 0.19780 D47 -2.87880 -0.00000 -0.00000 -0.00000 -0.00000 -2.87880 D48 0.27920 -0.00000 -0.00000 -0.00000 -0.00000 0.27920 D49 -0.25760 -0.00000 -0.00000 -0.00000 -0.00000 -0.25760 D50 2.90040 0.00000 -0.00000 -0.00000 -0.00000 2.90040 D51 2.30481 -0.00000 -0.00000 -0.00000 -0.00000 2.30481 D52 -0.82038 -0.00000 -0.00000 -0.00000 -0.00000 -0.82038 D53 0.02712 0.00000 0.00000 0.00000 0.00000 0.02713 D54 3.06911 0.00000 0.00000 0.00000 0.00000 3.06911 D55 -2.54457 0.00000 0.00000 0.00000 0.00000 -2.54457 D56 0.49742 0.00000 0.00000 0.00000 0.00000 0.49742 D57 1.18260 0.00000 0.00000 0.00000 0.00000 1.18261 D58 -2.05860 0.00000 0.00000 0.00000 0.00000 -2.05859 D59 -0.23421 0.00000 0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 0.00000 0.00000 0.00000 0.00000 -2.57215 D61 2.28111 0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 -0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D64 -0.20668 0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 -0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 -0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46482 -0.00000 0.00000 0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 -0.00000 -0.00000 2.70798 D73 2.79024 0.00000 -0.00000 -0.00000 -0.00000 2.79024 D74 -0.24871 0.00000 -0.00000 -0.00000 -0.00000 -0.24871 D75 -0.05478 0.00000 0.00000 -0.00000 0.00000 -0.05478 D76 3.07014 0.00000 0.00000 0.00000 0.00000 3.07015 D77 1.28103 0.00000 0.00000 -0.00000 0.00000 1.28103 D78 -1.87723 0.00000 0.00000 0.00000 0.00000 -1.87723 D79 -2.67222 0.00000 0.00000 -0.00000 0.00000 -2.67221 D80 0.45271 0.00000 0.00000 0.00000 0.00000 0.45271 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D83 -3.12191 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 -0.00000 0.00000 -0.00000 -0.00000 0.00956 D85 -2.95256 0.00000 0.00000 -0.00000 -0.00000 -2.95256 D86 0.18960 0.00000 0.00000 -0.00000 0.00000 0.18960 D87 0.19958 0.00000 0.00000 -0.00000 0.00000 0.19958 D88 -2.94145 0.00000 0.00000 -0.00000 0.00000 -2.94145 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 -0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 -0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 0.00000 0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 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=-4.788947D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721809 5.243763 7.310624 2 9 0 -1.084177 8.017439 3.886598 3 9 0 3.937978 9.708414 4.055859 4 8 0 3.114101 5.633791 4.849460 5 1 0 3.284142 5.418552 3.910718 6 7 0 5.213036 7.482204 0.928338 7 7 0 4.354765 6.046534 2.436331 8 7 0 4.959646 7.083868 3.063285 9 7 0 2.065432 7.505617 8.473206 10 7 0 -0.534368 9.408725 15.377001 11 6 0 4.530788 6.334514 1.159228 12 6 0 5.460299 7.926983 2.149617 13 6 0 4.959978 7.156849 4.514393 14 6 0 3.561065 6.918541 5.052948 15 6 0 2.448743 8.030806 4.953222 16 6 0 1.090567 7.559629 4.614011 17 6 0 0.150184 8.435692 4.211102 18 6 0 0.392183 9.854505 4.357296 19 6 0 1.681688 10.263480 4.334114 20 6 0 2.691152 9.395236 4.469481 21 6 0 3.116203 7.540177 6.305735 22 6 0 2.334984 6.873593 7.367697 23 6 0 1.062600 5.467378 8.877205 24 6 0 1.343719 6.721202 9.345027 25 6 0 0.941889 7.282064 10.649762 26 6 0 0.408177 6.470604 11.658886 27 6 0 0.024727 7.012440 12.875015 28 6 0 0.177392 8.385444 13.100763 29 6 0 0.716116 9.205949 12.103687 30 6 0 1.093964 8.652880 10.890251 31 6 0 -0.216167 8.951375 14.359643 32 1 0 4.154087 5.693284 0.375755 33 1 0 5.983926 8.833296 2.413903 34 1 0 0.855414 6.507563 4.707213 35 1 0 -0.445381 10.491025 4.637762 36 1 0 3.761033 8.313036 6.711184 37 1 0 0.503661 4.675709 9.354123 38 1 0 0.298316 5.402913 11.505209 39 1 0 -0.386225 6.376958 13.651016 40 1 0 0.834994 10.268814 12.280746 41 1 0 1.511549 9.282072 10.113523 42 1 0 5.357479 8.124360 4.806934 43 1 0 5.603531 6.368719 4.913130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224058 0.000000 3 F 5.952983 5.301894 0.000000 4 O 2.854457 4.922846 4.232154 0.000000 5 H 3.745771 5.083011 4.341829 0.977998 0.000000 6 N 7.611364 6.978013 4.045142 4.816364 4.107783 7 N 5.597823 5.964044 4.025661 2.744594 1.927280 8 N 5.648846 6.170672 2.986177 2.949438 2.509727 9 N 2.566253 5.587393 5.279366 4.211291 5.163080 10 N 9.354340 11.587377 12.176204 11.763952 12.727063 11 C 6.849801 6.465184 4.486100 4.014453 3.156550 12 C 6.914620 6.771665 3.020715 4.248827 3.758904 13 C 4.686635 6.137308 2.786615 2.416452 2.488881 14 C 3.359292 4.913880 2.986577 1.375416 1.905609 15 C 3.722013 3.690445 2.416082 2.489809 2.934038 16 C 3.610183 2.338424 3.610617 2.803387 3.144933 17 C 4.718628 1.343088 3.998912 4.128311 4.360626 18 C 5.634624 2.403332 3.561582 5.046334 5.314183 19 C 5.835990 3.590958 2.340164 4.873542 5.120591 20 C 5.123128 4.060934 1.350458 3.804174 4.059294 21 C 2.868389 4.870646 3.230868 2.398969 3.203998 22 C 1.742294 5.011695 4.644789 2.913013 3.868947 23 C 1.714274 6.001467 7.035593 4.523171 5.440922 24 C 2.542552 6.113047 6.605218 4.952457 5.915560 25 C 3.989084 7.098317 7.638278 6.409276 7.373842 26 C 4.705119 8.064010 8.986041 7.374995 8.331392 27 C 6.080358 9.112152 10.017950 8.709445 9.670723 28 C 6.766173 9.307407 9.884460 9.180406 10.144520 29 C 6.299507 8.495538 8.683341 8.434125 9.384236 30 C 4.982971 7.362013 7.477399 7.048902 7.998228 31 C 8.197000 10.550372 11.135439 10.608517 11.572081 32 H 7.362775 6.720649 5.450793 4.593381 3.650787 33 H 7.418104 7.265846 2.765457 4.940108 4.603234 34 H 3.020857 2.591360 4.491315 2.425979 2.778321 35 H 6.274923 2.662881 4.490537 6.025567 6.337817 36 H 3.733390 5.616201 3.004853 3.326092 4.055622 37 H 2.445906 6.601682 8.074296 5.293799 6.157398 38 H 4.432404 8.172531 9.342232 7.230556 8.160374 39 H 6.777058 9.925833 11.039220 9.501156 10.452921 40 H 7.123180 8.900203 8.808594 9.049960 9.979015 41 H 4.920203 6.863795 6.539467 6.602158 7.519553 42 H 5.271091 6.507947 2.255732 3.352236 3.524674 43 H 4.699071 6.964013 3.829171 2.596428 2.699484 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175145 6.619201 6.149926 0.000000 10 N 15.668695 14.236182 13.682717 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402975 12 C 1.323061 2.200114 1.340256 7.189607 14.597783 13 C 3.609666 2.432576 1.452942 4.916527 12.379621 14 C 4.478743 2.870025 2.437647 3.778854 11.382427 15 C 4.913449 3.728940 3.282254 3.579530 10.929445 16 C 5.530364 4.205560 4.195340 3.980787 11.040902 17 C 6.108858 5.151348 5.125996 4.764320 11.229100 18 C 6.373867 5.821753 5.496601 5.025709 11.067570 19 C 5.639612 5.341306 4.740248 4.988503 11.295436 20 C 4.749661 4.256185 3.530705 4.471241 11.374451 21 C 5.772042 4.328660 3.757657 2.408992 9.955199 22 C 7.079472 5.392764 5.045892 1.301639 8.877445 23 C 9.190763 7.256626 7.183431 2.307229 7.767359 24 C 9.294697 7.566482 7.257185 1.377042 6.865472 25 C 10.620210 8.979683 8.586984 2.459618 5.389694 26 C 11.800621 10.040463 9.745579 3.737151 4.831700 27 C 13.033124 11.342324 10.983104 4.876845 3.509231 28 C 13.203844 11.689784 11.194420 5.074749 2.595180 29 C 12.168896 10.801826 10.209782 4.229915 3.509901 30 C 10.843291 9.428395 8.869425 2.846414 4.832565 31 C 14.561411 13.095682 12.565204 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556620 16.150031 33 H 2.150959 3.228113 2.128696 7.337062 14.521060 34 H 5.849674 4.197012 4.458626 4.079578 11.144173 35 H 7.404763 6.902261 6.580427 5.470601 10.794005 36 H 6.019959 4.874824 4.031711 2.575211 9.733827 37 H 10.052288 8.035297 8.076489 3.350152 7.730071 38 H 11.846862 9.955580 9.788753 4.091101 5.632997 39 H 13.944169 12.180120 11.881840 5.839025 3.491787 40 H 12.482372 11.275147 10.588589 4.862777 3.493093 41 H 10.065196 8.802946 8.150297 2.480569 5.648540 42 H 3.934049 3.307953 2.069108 4.966082 12.169213 43 H 4.155829 2.792446 2.085175 5.146340 12.506319 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612946 1.517824 0.000000 15 C 4.648302 4.115879 2.694935 1.576179 0.000000 16 C 5.027082 5.030184 3.891594 2.589792 1.477062 17 C 5.737471 5.718901 4.986135 3.826821 2.449091 18 C 6.304445 5.854485 5.307239 4.375572 2.812551 19 C 5.799487 4.950671 4.520049 3.903511 2.440595 20 C 4.869297 3.899450 3.187470 2.689089 1.467800 21 C 5.471857 4.787246 2.599106 1.467586 1.586037 22 C 6.607363 6.172971 3.887437 2.619800 2.679882 23 C 8.505729 8.405347 6.089171 4.793031 4.887759 24 C 8.792851 8.376996 6.049970 4.835028 4.714242 25 C 10.190598 9.648027 7.335086 6.190037 5.939848 26 C 11.280836 10.866056 8.499036 7.333469 7.180812 27 C 12.570753 12.058855 9.709663 8.584825 8.346719 28 C 12.874729 12.167453 9.904965 8.852591 8.465650 29 C 11.940605 11.100745 8.933452 7.939703 7.450645 30 C 10.577306 9.797474 7.604982 6.570284 6.121333 31 C 14.269987 13.503940 11.266844 10.247657 9.819875 32 H 1.080236 3.137226 4.463162 4.871250 5.415295 33 H 3.151148 1.079554 2.875935 4.062155 4.426020 34 H 5.111410 5.455366 4.160072 2.758439 2.217991 35 H 7.357924 6.902336 6.352154 5.383924 3.811581 36 H 5.944013 4.883076 2.756833 2.175855 2.211829 37 H 9.280393 9.329735 7.031203 5.733945 5.865829 38 H 11.216997 10.979258 8.583641 7.387444 7.379613 39 H 13.424738 12.994869 10.614519 9.476349 9.296444 40 H 12.362272 11.380571 9.328240 8.420027 7.829781 41 H 9.898652 8.991813 6.910752 5.949472 5.391911 42 H 4.146412 2.666621 1.086123 2.177527 2.913915 43 H 3.904323 3.175800 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639226 3.739880 4.070973 3.655340 2.644568 22 C 3.098710 4.144586 4.660775 4.595732 3.858133 23 C 4.749012 5.604989 6.334502 6.635175 6.124400 24 C 4.811398 5.542669 5.966612 6.145828 5.721623 25 C 6.043959 6.588930 6.820173 7.023074 6.761752 26 C 7.161138 7.706984 8.047624 8.346258 8.090302 27 C 8.347431 8.780932 8.986873 9.287722 9.134579 28 C 8.575595 8.889845 8.868624 9.090879 9.046419 29 C 7.677619 7.950250 7.780240 7.900442 7.887820 30 C 6.370746 6.748994 6.679514 6.776607 6.657957 31 C 9.930854 10.168236 10.061446 10.287601 10.318180 32 H 5.552587 6.185623 6.878979 6.532079 5.709923 33 H 5.514314 6.117234 6.007265 4.923604 3.922185 34 H 1.082048 2.112146 3.396917 3.863787 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478095 4.393595 4.389313 3.711923 2.709434 37 H 5.579437 6.380680 7.197266 7.603383 7.135739 38 H 7.264138 7.900866 8.421291 8.772881 8.435981 39 H 9.232935 9.676678 9.953516 10.304659 10.143019 40 H 8.135344 8.303520 7.946622 7.991614 8.076158 41 H 5.778293 6.116228 5.891928 5.864613 5.767103 42 H 4.308443 5.250511 5.277286 4.279116 2.972928 43 H 4.677027 5.874029 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093735 4.721154 3.028610 2.508383 1.400587 27 C 7.279503 5.973870 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209333 4.270314 2.794514 29 C 6.492416 5.521796 4.950470 3.765377 2.422025 30 C 5.132772 4.136954 3.768390 2.486258 1.400036 31 C 8.829587 7.727411 6.620469 5.705550 4.229765 32 H 6.297054 7.320486 9.048922 9.455296 10.881070 33 H 5.004233 6.457188 8.793357 8.604239 9.780483 34 H 2.955120 3.066150 4.302760 4.668340 5.993431 35 H 4.916760 5.316840 6.744176 6.290532 6.954574 36 H 1.085129 2.129934 4.480062 3.913370 4.952058 37 H 4.931858 3.482863 1.080094 2.211295 2.943435 38 H 6.288316 4.840447 2.737644 2.738091 2.162679 39 H 8.220294 6.865256 5.071066 4.653253 3.404501 40 H 6.953426 6.157560 5.889795 4.632796 3.404733 41 H 4.484235 3.744113 4.035088 2.678957 2.147580 42 H 2.758803 4.154202 6.486343 6.218794 7.371943 43 H 3.081957 4.118639 6.094781 6.157267 7.448091 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914072 13.229637 13.601018 12.716244 11.343642 33 H 11.051742 12.176306 12.170678 11.035425 9.787378 34 H 6.966142 8.225444 8.627737 7.874549 6.548989 35 H 8.135633 8.953987 8.743209 7.664238 6.696416 36 H 6.254275 7.324230 7.326285 6.256829 4.969241 37 H 2.922789 4.252807 5.282604 5.303614 4.304189 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612766 9.734913 9.782079 8.715199 7.447392 43 H 8.515122 9.743153 10.027338 9.145535 7.828126 31 32 33 34 35 31 C 0.000000 32 H 15.008778 0.000000 33 H 13.459414 4.166778 0.000000 34 H 10.014485 5.505073 6.080291 0.000000 35 H 9.845712 7.895451 7.002114 4.191046 0.000000 36 H 8.644336 6.866968 4.866061 3.964625 5.170748 37 H 6.622289 9.745366 9.771668 5.007314 7.547360 38 H 4.583020 11.782022 11.258132 6.909657 8.579266 39 H 2.675574 14.046865 13.148579 9.030523 9.907966 40 H 2.676266 13.178796 11.221711 8.456112 7.752673 41 H 4.596074 10.709181 8.915588 6.112005 5.939285 42 H 11.090705 5.195540 2.573252 4.784618 6.269204 43 H 11.391910 4.810913 3.530578 4.754607 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591047 2.279949 0.000000 39 H 8.313208 4.706319 2.453945 0.000000 40 H 6.588383 6.321212 4.956457 4.302970 0.000000 41 H 4.192270 4.776098 4.296114 4.955309 2.475528 42 H 2.492068 7.491974 8.824301 10.689309 8.994966 43 H 3.226169 6.971181 8.516665 10.593767 9.603720 41 42 43 41 H 0.000000 42 H 6.655176 0.000000 43 H 7.230217 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257180 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7253290457 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6911853806 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1217 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 569. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 2498 2425. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001341 -0.000000301 -0.000000120 2 9 -0.000000175 -0.000001741 -0.000000040 3 9 -0.000001136 0.000001162 0.000000147 4 8 0.000001142 0.000000641 -0.000000088 5 1 0.000001289 0.000000773 -0.000000075 6 7 0.000000144 0.000002030 0.000000030 7 7 0.000001012 0.000001423 -0.000000046 8 7 0.000000340 0.000001802 0.000000013 9 7 0.000000015 -0.000000119 0.000000024 10 7 -0.000001073 -0.000001972 0.000000023 11 6 0.000000807 0.000001589 -0.000000028 12 6 -0.000000250 0.000002165 0.000000036 13 6 0.000000263 0.000001728 -0.000000002 14 6 0.000000429 0.000000877 0.000000020 15 6 -0.000000231 0.000000269 0.000000045 16 6 0.000000018 -0.000000512 0.000000016 17 6 -0.000000495 -0.000000991 -0.000000001 18 6 -0.000001241 -0.000000918 0.000000047 19 6 -0.000001539 -0.000000204 0.000000094 20 6 -0.000001087 0.000000428 0.000000119 21 6 0.000000071 0.000000577 -0.000000020 22 6 0.000000360 0.000000081 -0.000000023 23 6 0.000001183 -0.000000704 -0.000000117 24 6 0.000000493 -0.000000573 -0.000000054 25 6 0.000000110 -0.000000871 -0.000000036 26 6 0.000000579 -0.000001218 -0.000000103 27 6 0.000000263 -0.000001616 -0.000000062 28 6 -0.000000482 -0.000001461 -0.000000054 29 6 -0.000000930 -0.000001003 -0.000000027 30 6 -0.000000655 -0.000000817 0.000000016 31 6 -0.000000968 -0.000001601 0.000000240 32 1 0.000001185 0.000001424 -0.000000061 33 1 -0.000000690 0.000002407 0.000000100 34 1 0.000000646 -0.000000671 -0.000000057 35 1 -0.000001645 -0.000001405 0.000000070 36 1 -0.000000417 0.000000928 0.000000047 37 1 0.000001668 -0.000001060 -0.000000154 38 1 0.000001203 -0.000001265 -0.000000111 39 1 0.000000630 -0.000001770 -0.000000063 40 1 -0.000001590 -0.000000995 0.000000125 41 1 -0.000001019 -0.000000523 0.000000080 42 1 -0.000000283 0.000001933 0.000000060 43 1 0.000000714 0.000002074 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002407 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 0.000000239 RMS 0.000000061 Search for a local minimum. Step number 197 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= -8.19D-12 DEPred=-4.79D-12 R= 1.71D+00 Trust test= 1.71D+00 RLast= 1.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-9.66844346D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54697 0.45303 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 0.00000 -0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05247 -0.00000 -0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 0.00000 0.00000 0.00000 2.97855 R22 2.77334 -0.00000 -0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 0.00000 -0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99718 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 -0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 0.00000 -0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 0.00000 -0.00000 0.00000 0.00000 1.92439 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 -0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 -0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 -0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 -0.00000 0.00000 0.00000 2.00804 A24 2.11434 -0.00000 -0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 0.00000 -0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 0.00000 0.00000 2.09336 A31 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09810 A32 2.08312 0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 0.00000 -0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 0.00000 -0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 -0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12946 0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 -0.00000 -0.00000 0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 -0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 0.00000 -0.00000 0.00000 0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 0.00000 0.00000 2.07819 A57 2.20792 0.00000 0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 0.00000 -0.00000 0.00000 0.00000 2.07705 A61 2.10750 0.00000 0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 -0.00000 0.00000 0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84933 0.00000 0.00000 0.00001 0.00001 -0.84933 D6 1.68033 -0.00000 0.00000 0.00001 0.00001 1.68033 D7 2.90251 0.00000 0.00000 0.00001 0.00001 2.90252 D8 -0.00796 0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11801 0.00000 -0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01967 -0.00000 0.00000 0.00000 0.00000 0.01967 D20 -0.84167 -0.00000 -0.00000 -0.00001 -0.00001 -0.84168 D21 -2.99532 -0.00000 -0.00000 -0.00001 -0.00001 -2.99534 D22 1.21492 -0.00000 -0.00000 -0.00001 -0.00001 1.21491 D23 2.27161 -0.00000 -0.00000 -0.00001 -0.00001 2.27159 D24 0.11795 -0.00000 -0.00000 -0.00001 -0.00001 0.11794 D25 -1.95499 -0.00000 -0.00000 -0.00001 -0.00001 -1.95500 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13483 D30 1.17677 -0.00000 -0.00000 -0.00000 -0.00000 1.17677 D31 -1.31006 -0.00000 -0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61581 -0.00000 -0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 -0.00000 -0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 -0.00000 -0.00000 0.80093 D35 -0.50483 -0.00000 0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89807 -0.00000 -0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 -0.00000 -0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 -0.00000 -0.00000 -0.00000 -0.00000 -0.03307 D40 -2.58384 -0.00000 -0.00000 0.00000 0.00000 -2.58384 D41 2.44362 -0.00000 -0.00000 -0.00000 -0.00000 2.44362 D42 -0.10716 0.00000 -0.00000 0.00000 0.00000 -0.10716 D43 0.08074 0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 0.00000 0.00000 0.00000 0.00000 -2.87879 D48 0.27920 0.00000 0.00000 0.00000 0.00000 0.27920 D49 -0.25760 0.00000 0.00000 0.00000 0.00000 -0.25760 D50 2.90040 -0.00000 0.00000 0.00000 0.00000 2.90040 D51 2.30481 0.00000 0.00000 0.00000 0.00001 2.30481 D52 -0.82038 0.00000 0.00000 0.00000 0.00000 -0.82038 D53 0.02713 -0.00000 -0.00000 -0.00000 -0.00001 0.02712 D54 3.06911 -0.00000 -0.00000 -0.00000 -0.00001 3.06911 D55 -2.54457 -0.00000 -0.00000 -0.00000 -0.00000 -2.54457 D56 0.49742 -0.00000 -0.00000 -0.00000 -0.00000 0.49742 D57 1.18261 -0.00000 -0.00000 -0.00000 -0.00001 1.18260 D58 -2.05859 -0.00000 -0.00000 -0.00000 -0.00001 -2.05860 D59 -0.23421 -0.00000 -0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57215 -0.00000 -0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 0.00000 0.00000 0.00000 -0.05683 D63 3.12939 -0.00000 -0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 -0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84724 0.00000 -0.00000 -0.00000 -0.00000 -2.84725 D68 0.46482 0.00000 -0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00000 0.00000 2.70798 D73 2.79024 -0.00000 0.00000 0.00000 0.00000 2.79025 D74 -0.24871 -0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05478 -0.00000 -0.00000 0.00000 0.00000 -0.05478 D76 3.07015 -0.00000 -0.00000 -0.00000 -0.00000 3.07015 D77 1.28103 -0.00000 -0.00000 0.00000 0.00000 1.28103 D78 -1.87723 -0.00000 -0.00000 -0.00000 -0.00000 -1.87723 D79 -2.67221 -0.00000 -0.00000 0.00000 0.00000 -2.67221 D80 0.45271 -0.00000 -0.00000 -0.00000 -0.00000 0.45271 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13899 D83 -3.12191 -0.00000 -0.00000 0.00000 -0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95256 0.00000 0.00000 0.00001 0.00001 -2.95255 D86 0.18960 -0.00000 -0.00000 0.00001 0.00001 0.18961 D87 0.19958 -0.00000 -0.00000 0.00001 0.00001 0.19958 D88 -2.94145 -0.00000 -0.00000 0.00001 0.00001 -2.94144 D89 -3.13207 -0.00000 -0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 -0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 -0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.212061D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721797 5.243767 7.310620 2 9 0 -1.084173 8.017445 3.886576 3 9 0 3.937982 9.708417 4.055867 4 8 0 3.114095 5.633794 4.849460 5 1 0 3.284144 5.418552 3.910720 6 7 0 5.213037 7.482198 0.928342 7 7 0 4.354779 6.046522 2.436338 8 7 0 4.959649 7.083864 3.063290 9 7 0 2.065422 7.505620 8.473204 10 7 0 -0.534343 9.408714 15.377015 11 6 0 4.530801 6.334501 1.159234 12 6 0 5.460293 7.926983 2.149621 13 6 0 4.959976 7.156850 4.514398 14 6 0 3.561061 6.918544 5.052950 15 6 0 2.448739 8.030811 4.953220 16 6 0 1.090565 7.559635 4.614003 17 6 0 0.150186 8.435698 4.211086 18 6 0 0.392185 9.854511 4.357277 19 6 0 1.681691 10.263485 4.334102 20 6 0 2.691153 9.395240 4.469480 21 6 0 3.116196 7.540180 6.305735 22 6 0 2.334974 6.873597 7.367694 23 6 0 1.062589 5.467381 8.877202 24 6 0 1.343710 6.721205 9.345025 25 6 0 0.941884 7.282064 10.649763 26 6 0 0.408185 6.470601 11.658890 27 6 0 0.024742 7.012434 12.875022 28 6 0 0.177400 8.385439 13.100770 29 6 0 0.716111 9.205948 12.103690 30 6 0 1.093952 8.652881 10.890251 31 6 0 -0.216151 8.951367 14.359655 32 1 0 4.154109 5.693264 0.375762 33 1 0 5.983909 8.833303 2.413905 34 1 0 0.855411 6.507569 4.707206 35 1 0 -0.445381 10.491033 4.637735 36 1 0 3.761026 8.313038 6.711185 37 1 0 0.503651 4.675712 9.354120 38 1 0 0.298330 5.402909 11.505214 39 1 0 -0.386200 6.376950 13.651027 40 1 0 0.834984 10.268813 12.280748 41 1 0 1.511528 9.282076 10.113520 42 1 0 5.357476 8.124360 4.806939 43 1 0 5.603526 6.368720 4.913139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224064 0.000000 3 F 5.952982 5.301895 0.000000 4 O 2.854457 4.922844 4.232155 0.000000 5 H 3.745771 5.083014 4.341833 0.977998 0.000000 6 N 7.611360 6.978000 4.045149 4.816360 4.107778 7 N 5.597824 5.964053 4.025676 2.744594 1.927280 8 N 5.648845 6.170669 2.986183 2.949436 2.509725 9 N 2.566254 5.587403 5.279362 4.211291 5.163081 10 N 9.354340 11.587413 12.176203 11.763951 12.727065 11 C 6.849799 6.465186 4.486115 4.014450 3.156547 12 C 6.914616 6.771650 3.020714 4.248823 3.758899 13 C 4.686634 6.137306 2.786614 2.416452 2.488879 14 C 3.359292 4.913879 2.986576 1.375416 1.905610 15 C 3.722014 3.690444 2.416082 2.489810 2.934042 16 C 3.610186 2.338424 3.610618 2.803387 3.144938 17 C 4.718633 1.343088 3.998913 4.128310 4.360629 18 C 5.634630 2.403332 3.561582 5.046334 5.314186 19 C 5.835995 3.590958 2.340164 4.873542 5.120595 20 C 5.123129 4.060934 1.350459 3.804174 4.059298 21 C 2.868389 4.870648 3.230865 2.398968 3.203999 22 C 1.742294 5.011700 4.644786 2.913013 3.868948 23 C 1.714274 6.001480 7.035591 4.523170 5.440922 24 C 2.542552 6.113062 6.605215 4.952457 5.915561 25 C 3.989084 7.098337 7.638276 6.409275 7.373843 26 C 4.705119 8.064039 8.986038 7.374994 8.331392 27 C 6.080358 9.112185 10.017948 8.709443 9.670723 28 C 6.766173 9.307436 9.884459 9.180406 10.144521 29 C 6.299508 8.495559 8.683339 8.434125 9.384238 30 C 4.982971 7.362029 7.477397 7.048902 7.998230 31 C 8.197001 10.550405 11.135438 10.608517 11.572082 32 H 7.362774 6.720657 5.450810 4.593379 3.650785 33 H 7.418098 7.265823 2.765445 4.940103 4.603228 34 H 3.020858 2.591360 4.491316 2.425979 2.778326 35 H 6.274932 2.662881 4.490537 6.025567 6.337821 36 H 3.733389 5.616204 3.004848 3.326092 4.055622 37 H 2.445906 6.601697 8.074295 5.293798 6.157399 38 H 4.432404 8.172562 9.342229 7.230554 8.160373 39 H 6.777058 9.925870 11.039218 9.501154 10.452920 40 H 7.123180 8.900222 8.808593 9.049961 9.979018 41 H 4.920203 6.863803 6.539465 6.602160 7.519556 42 H 5.271091 6.507945 2.255728 3.352236 3.524672 43 H 4.699069 6.964011 3.829169 2.596428 2.699481 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175143 6.619205 6.149926 0.000000 10 N 15.668695 14.236185 13.682715 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806649 15.402979 12 C 1.323061 2.200114 1.340256 7.189604 14.597779 13 C 3.609666 2.432575 1.452942 4.916526 12.379616 14 C 4.478741 2.870029 2.437647 3.778854 11.382426 15 C 4.913446 3.728952 3.282256 3.579532 10.929452 16 C 5.530359 4.205571 4.195340 3.980791 11.040917 17 C 6.108848 5.151358 5.125995 4.764329 11.229128 18 C 6.373859 5.821764 5.496600 5.025720 11.067602 19 C 5.639607 5.341319 4.740249 4.988510 11.295458 20 C 4.749661 4.256198 3.530708 4.471243 11.374460 21 C 5.772041 4.328664 3.757657 2.408992 9.955199 22 C 7.079470 5.392767 5.045892 1.301639 8.877445 23 C 9.190760 7.256627 7.183429 2.307229 7.767359 24 C 9.294694 7.566484 7.257184 1.377042 6.865472 25 C 10.620208 8.979686 8.586983 2.459618 5.389694 26 C 11.800618 10.040464 9.745576 3.737150 4.831700 27 C 13.033121 11.342325 10.983100 4.876844 3.509231 28 C 13.203844 11.689788 11.194418 5.074749 2.595180 29 C 12.168897 10.801831 10.209783 4.229915 3.509902 30 C 10.843292 9.428401 8.869427 2.846415 4.832565 31 C 14.561411 13.095686 12.565202 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556624 16.150038 33 H 2.150959 3.228113 2.128696 7.337056 14.521052 34 H 5.849669 4.197021 4.458626 4.079580 11.144186 35 H 7.404753 6.902271 6.580426 5.470616 10.794048 36 H 6.019958 4.874828 4.031711 2.575210 9.733824 37 H 10.052284 8.035298 8.076487 3.350152 7.730072 38 H 11.846856 9.955578 9.788748 4.091099 5.632997 39 H 13.944165 12.180120 11.881835 5.839024 3.491787 40 H 12.482375 11.275154 10.588592 4.862777 3.493093 41 H 10.065198 8.802954 8.150301 2.480571 5.648541 42 H 3.934050 3.307954 2.069108 4.966081 12.169208 43 H 4.155830 2.792441 2.085174 5.146337 12.506307 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536847 0.000000 14 C 4.054938 3.612942 1.517824 0.000000 15 C 4.648309 4.115872 2.694936 1.576180 0.000000 16 C 5.027087 5.030174 3.891593 2.589792 1.477062 17 C 5.737474 5.718887 4.986134 3.826821 2.449091 18 C 6.304450 5.854471 5.307238 4.375573 2.812552 19 C 5.799494 4.950660 4.520049 3.903512 2.440596 20 C 4.869307 3.899444 3.187470 2.689089 1.467800 21 C 5.471858 4.787243 2.599106 1.467585 1.586037 22 C 6.607364 6.172968 3.887437 2.619800 2.679883 23 C 8.505728 8.405343 6.089169 4.793030 4.887762 24 C 8.792852 8.376992 6.049968 4.835028 4.714245 25 C 10.190600 9.648023 7.335083 6.190037 5.939851 26 C 11.280836 10.866050 8.499030 7.333466 7.180817 27 C 12.570754 12.058850 9.709656 8.584823 8.346724 28 C 12.874732 12.167449 9.904961 8.852590 8.465655 29 C 11.940610 11.100744 8.933451 7.939704 7.450649 30 C 10.577310 9.797473 7.604982 6.570284 6.121336 31 C 14.269990 13.503936 11.266838 10.247656 9.819882 32 H 1.080236 3.137226 4.463161 4.871252 5.415305 33 H 3.151148 1.079553 2.875935 4.062149 4.426007 34 H 5.111414 5.455357 4.160071 2.758438 2.217991 35 H 7.357928 6.902322 6.352154 5.383925 3.811581 36 H 5.944015 4.883074 2.756832 2.175855 2.211829 37 H 9.280391 9.329730 7.031201 5.733944 5.865831 38 H 11.216995 10.979250 8.583633 7.387441 7.379618 39 H 13.424738 12.994862 10.614510 9.476346 9.296450 40 H 12.362279 11.380571 9.328240 8.420028 7.829785 41 H 9.898658 8.991814 6.910756 5.949474 5.391913 42 H 4.146413 2.666621 1.086123 2.177527 2.913915 43 H 3.904320 3.175805 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639226 3.739883 4.070977 3.655343 2.644568 22 C 3.098712 4.144591 4.660781 4.595737 3.858133 23 C 4.749018 5.605000 6.334514 6.635183 6.124402 24 C 4.811404 5.542681 5.966627 6.145838 5.721626 25 C 6.043968 6.588946 6.820193 7.023087 6.761757 26 C 7.161150 7.707007 8.047649 8.346275 8.090308 27 C 8.347446 8.780957 8.986902 9.287741 9.134586 28 C 8.575607 8.889868 8.868651 9.090897 9.046426 29 C 7.677628 7.950268 7.780262 7.900457 7.887826 30 C 6.370752 6.749008 6.679531 6.776619 6.657961 31 C 9.930868 10.168262 10.061476 10.287621 10.318188 32 H 5.552596 6.185632 6.878990 6.532092 5.709937 33 H 5.514298 6.117212 6.007241 4.923583 3.922168 34 H 1.082048 2.112146 3.396917 3.863787 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478095 4.393598 4.389318 3.711927 2.709434 37 H 5.579443 6.380692 7.197279 7.603392 7.135742 38 H 7.264151 7.900890 8.421317 8.772898 8.435986 39 H 9.232951 9.676706 9.953548 10.304680 10.143027 40 H 8.135352 8.303536 7.946642 7.991628 8.076163 41 H 5.778295 6.116235 5.891939 5.864621 5.767106 42 H 4.308442 5.250509 5.277285 4.279115 2.972927 43 H 4.677027 5.874028 6.294267 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093734 4.721153 3.028611 2.508383 1.400587 27 C 7.279502 5.973869 4.409862 3.779600 2.421906 28 C 7.451409 6.309433 5.209333 4.270314 2.794514 29 C 6.492417 5.521796 4.950470 3.765377 2.422025 30 C 5.132773 4.136954 3.768390 2.486258 1.400036 31 C 8.829587 7.727410 6.620470 5.705550 4.229765 32 H 6.297057 7.320488 9.048922 9.455298 10.881073 33 H 5.004227 6.457182 8.793351 8.604233 9.780476 34 H 2.955119 3.066150 4.302763 4.668344 5.993438 35 H 4.916765 5.316849 6.744192 6.290550 6.954600 36 H 1.085129 2.129934 4.480061 3.913369 4.952057 37 H 4.931858 3.482862 1.080094 2.211295 2.943435 38 H 6.288313 4.840446 2.737645 2.738091 2.162679 39 H 8.220292 6.865255 5.071066 4.653253 3.404501 40 H 6.953427 6.157561 5.889795 4.632796 3.404734 41 H 4.484238 3.744114 4.035087 2.678957 2.147580 42 H 2.758803 4.154202 6.486342 6.218793 7.371941 43 H 3.081956 4.118638 6.094777 6.157263 7.448084 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914074 13.229640 13.601023 12.716252 11.343648 33 H 11.051733 12.176297 12.170670 11.035420 9.787373 34 H 6.966152 8.225455 8.627746 7.874555 6.548993 35 H 8.135666 8.954025 8.743246 7.664267 6.696439 36 H 6.254271 7.324226 7.326283 6.256829 4.969242 37 H 2.922791 4.252808 5.282604 5.303613 4.304187 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392274 2.144589 1.083313 42 H 8.612760 9.734907 9.782075 8.715198 7.447393 43 H 8.515110 9.743140 10.027328 9.145529 7.828123 31 32 33 34 35 31 C 0.000000 32 H 15.008785 0.000000 33 H 13.459406 4.166778 0.000000 34 H 10.014497 5.505080 6.080277 0.000000 35 H 9.845752 7.895460 7.002090 4.191046 0.000000 36 H 8.644333 6.866972 4.866056 3.964624 5.170755 37 H 6.622289 9.745366 9.771662 5.007319 7.547377 38 H 4.583020 11.782022 11.258122 6.909669 8.579299 39 H 2.675573 14.046867 13.148569 9.030536 9.908008 40 H 2.676266 13.178806 11.221707 8.456117 7.752701 41 H 4.596075 10.709189 8.915585 6.112005 5.939300 42 H 11.090700 5.195541 2.573253 4.784616 6.269204 43 H 11.391899 4.810909 3.530585 4.754607 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591042 2.279952 0.000000 39 H 8.313202 4.706321 2.453946 0.000000 40 H 6.588385 6.321211 4.956457 4.302970 0.000000 41 H 4.192274 4.776096 4.296114 4.955309 2.475528 42 H 2.492069 7.491972 8.824293 10.689301 8.994967 43 H 3.226166 6.971177 8.516651 10.593751 9.603717 41 42 43 41 H 0.000000 42 H 6.655180 0.000000 43 H 7.230218 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257173 0.0643488 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7247670828 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6906234322 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000021 0.000015 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1743. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2242 2159. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1743. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2928 1784. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001340 -0.000000183 -0.000000115 2 9 -0.000000266 -0.000001743 -0.000000002 3 9 -0.000001252 0.000001141 0.000000097 4 8 0.000001118 0.000000601 -0.000000024 5 1 0.000001285 0.000000792 -0.000000120 6 7 0.000000066 0.000002002 0.000000038 7 7 0.000000797 0.000001526 -0.000000017 8 7 0.000000242 0.000001758 -0.000000041 9 7 0.000000090 -0.000000167 -0.000000015 10 7 -0.000001210 -0.000001909 0.000000057 11 6 0.000000798 0.000001676 -0.000000059 12 6 0.000000095 0.000002025 0.000000122 13 6 0.000000294 0.000001662 0.000000057 14 6 0.000000497 0.000001052 -0.000000098 15 6 -0.000000268 0.000000122 0.000000061 16 6 0.000000078 -0.000000539 -0.000000072 17 6 -0.000000405 -0.000001027 0.000000038 18 6 -0.000001302 -0.000000923 0.000000135 19 6 -0.000001459 -0.000000196 0.000000164 20 6 -0.000000951 0.000000495 -0.000000049 21 6 -0.000000122 0.000000547 0.000000068 22 6 0.000000534 0.000000070 -0.000000061 23 6 0.000001194 -0.000000738 -0.000000056 24 6 0.000000445 -0.000000604 -0.000000052 25 6 0.000000178 -0.000000879 -0.000000011 26 6 0.000000568 -0.000001209 -0.000000025 27 6 0.000000241 -0.000001379 -0.000000089 28 6 -0.000000574 -0.000001381 0.000000087 29 6 -0.000000999 -0.000001170 0.000000165 30 6 -0.000000619 -0.000000765 0.000000070 31 6 -0.000000755 -0.000001786 -0.000000150 32 1 0.000001119 0.000001465 -0.000000073 33 1 -0.000000639 0.000002407 0.000000075 34 1 0.000000638 -0.000000653 -0.000000062 35 1 -0.000001656 -0.000001383 0.000000133 36 1 -0.000000417 0.000000955 0.000000037 37 1 0.000001624 -0.000001078 -0.000000142 38 1 0.000001171 -0.000001302 -0.000000151 39 1 0.000000570 -0.000001767 -0.000000114 40 1 -0.000001577 -0.000001015 0.000000102 41 1 -0.000000964 -0.000000521 0.000000076 42 1 -0.000000287 0.000001947 0.000000055 43 1 0.000000739 0.000002072 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002407 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000094 Search for a local minimum. Step number 198 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -7.73D-12 DEPred=-1.21D-11 R= 6.38D-01 Trust test= 6.38D-01 RLast= 4.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.13411665D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38950845D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 -0.00000 2.55199 R5 1.84815 0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 -0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 -0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 -0.00000 0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 0.00000 0.00000 -0.00001 -0.00001 2.97854 R22 2.77333 0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 -0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 0.00000 -0.00000 -0.00000 2.99718 R26 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 -0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 -0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 -0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00001 -0.00001 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 0.00000 -0.00000 -0.00000 2.27728 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 -0.00000 0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 0.00000 0.00000 0.00000 2.11270 A26 2.02454 -0.00000 0.00000 0.00001 0.00001 2.02454 A27 2.16552 0.00000 0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09335 A31 2.09810 0.00000 0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00000 2.11886 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 0.00000 0.00000 -0.00000 -0.00000 2.02696 A46 2.12946 -0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 0.00000 0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 -0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 -0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 -0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 0.00000 0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00002 0.00002 3.13247 D3 -0.00769 -0.00000 0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12292 D5 -0.84933 -0.00000 0.00000 -0.00003 -0.00003 -0.84936 D6 1.68033 0.00000 0.00000 -0.00003 -0.00003 1.68030 D7 2.90252 -0.00000 0.00000 -0.00003 -0.00003 2.90249 D8 -0.00796 -0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 0.00001 0.00001 3.11802 D14 0.00550 0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00001 0.00001 -0.00421 D17 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13526 D18 -3.11981 0.00000 0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 0.00000 -0.00001 -0.00001 0.01966 D20 -0.84168 0.00000 0.00000 0.00004 0.00004 -0.84164 D21 -2.99534 0.00000 0.00000 0.00004 0.00004 -2.99529 D22 1.21491 0.00000 0.00000 0.00004 0.00004 1.21495 D23 2.27159 0.00000 0.00000 0.00005 0.00005 2.27165 D24 0.11794 0.00000 0.00000 0.00005 0.00005 0.11799 D25 -1.95500 0.00000 0.00000 0.00005 0.00005 -1.95495 D26 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 0.00000 -0.00002 -0.00002 -3.13044 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 0.00001 0.00001 -3.13482 D30 1.17677 0.00000 0.00000 0.00002 0.00002 1.17679 D31 -1.31006 0.00000 0.00000 0.00002 0.00002 -1.31004 D32 -2.61582 0.00000 0.00000 0.00001 0.00001 -2.61580 D33 -2.99542 0.00000 0.00000 0.00001 0.00001 -2.99541 D34 0.80093 0.00000 0.00000 0.00002 0.00002 0.80095 D35 -0.50483 -0.00000 0.00000 0.00001 0.00001 -0.50482 D36 -0.89807 0.00000 0.00000 0.00002 0.00002 -0.89805 D37 2.89829 0.00000 0.00000 0.00002 0.00002 2.89830 D38 1.59253 0.00000 0.00000 0.00001 0.00001 1.59254 D39 -0.03307 0.00000 0.00000 -0.00000 -0.00000 -0.03307 D40 -2.58384 0.00000 0.00000 -0.00000 -0.00000 -2.58385 D41 2.44362 0.00000 0.00000 -0.00000 -0.00000 2.44362 D42 -0.10716 0.00000 0.00000 -0.00001 -0.00001 -0.10716 D43 0.08074 -0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 0.00000 0.00000 0.00000 0.00000 2.67715 D45 -2.39860 -0.00000 0.00000 0.00001 0.00001 -2.39860 D46 0.19780 0.00000 0.00000 0.00001 0.00001 0.19781 D47 -2.87879 -0.00000 0.00000 -0.00001 -0.00001 -2.87881 D48 0.27920 -0.00000 0.00000 -0.00001 -0.00001 0.27919 D49 -0.25760 -0.00000 0.00000 -0.00001 -0.00001 -0.25761 D50 2.90040 -0.00000 0.00000 -0.00001 -0.00001 2.90039 D51 2.30481 -0.00000 0.00000 -0.00002 -0.00002 2.30479 D52 -0.82038 -0.00000 0.00000 -0.00001 -0.00001 -0.82039 D53 0.02712 -0.00000 0.00000 0.00002 0.00002 0.02714 D54 3.06911 0.00000 0.00000 0.00002 0.00002 3.06913 D55 -2.54457 0.00000 0.00000 0.00001 0.00001 -2.54456 D56 0.49742 0.00000 0.00000 0.00001 0.00001 0.49743 D57 1.18260 0.00000 0.00000 0.00002 0.00002 1.18262 D58 -2.05860 0.00000 0.00000 0.00002 0.00002 -2.05858 D59 -0.23421 -0.00000 0.00000 0.00001 0.00001 -0.23421 D60 -2.57215 -0.00000 0.00000 0.00001 0.00001 -2.57214 D61 2.28111 -0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12940 D64 -0.20668 0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84725 -0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46482 -0.00000 0.00000 0.00001 0.00001 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 0.00000 -0.00000 -0.00000 2.70798 D73 2.79025 0.00000 0.00000 -0.00001 -0.00001 2.79024 D74 -0.24871 -0.00000 0.00000 -0.00001 -0.00001 -0.24872 D75 -0.05478 0.00000 0.00000 -0.00003 -0.00003 -0.05481 D76 3.07015 0.00000 0.00000 -0.00002 -0.00002 3.07012 D77 1.28103 -0.00000 0.00000 -0.00004 -0.00004 1.28100 D78 -1.87723 0.00000 0.00000 -0.00002 -0.00002 -1.87725 D79 -2.67221 -0.00000 0.00000 -0.00004 -0.00004 -2.67225 D80 0.45271 0.00000 0.00000 -0.00002 -0.00002 0.45269 D81 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 0.00000 -0.00001 -0.00001 3.13898 D83 -3.12191 0.00000 0.00000 -0.00000 -0.00000 -3.12192 D84 0.00956 -0.00000 0.00000 -0.00001 -0.00001 0.00955 D85 -2.95255 -0.00000 0.00000 -0.00007 -0.00007 -2.95262 D86 0.18961 -0.00000 0.00000 -0.00007 -0.00007 0.18955 D87 0.19958 -0.00000 0.00000 -0.00007 -0.00007 0.19952 D88 -2.94144 -0.00000 0.00000 -0.00006 -0.00006 -2.94150 D89 -3.13207 0.00000 0.00000 0.00001 0.00001 -3.13206 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 -0.00000 0.00000 -0.00001 -0.00001 -3.12038 D93 3.13406 -0.00000 0.00000 -0.00001 -0.00001 3.13405 D94 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00001 0.00001 3.12472 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00437 -0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14147 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00166 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000309 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-7.326448D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721799 5.243773 7.310622 2 9 0 -1.084185 8.017372 3.886585 3 9 0 3.937944 9.708412 4.055831 4 8 0 3.114126 5.633787 4.849475 5 1 0 3.284153 5.418553 3.910729 6 7 0 5.213058 7.482225 0.928344 7 7 0 4.354745 6.046572 2.436330 8 7 0 4.959650 7.083889 3.063289 9 7 0 2.065444 7.505617 8.473213 10 7 0 -0.534362 9.408734 15.377003 11 6 0 4.530781 6.334551 1.159228 12 6 0 5.460330 7.926992 2.149626 13 6 0 4.959983 7.156867 4.514398 14 6 0 3.561072 6.918547 5.052952 15 6 0 2.448733 8.030789 4.953212 16 6 0 1.090565 7.559593 4.613998 17 6 0 0.150170 8.435643 4.211089 18 6 0 0.392149 9.854459 4.357284 19 6 0 1.681649 10.263450 4.334097 20 6 0 2.691126 9.395221 4.469462 21 6 0 3.116195 7.540185 6.305734 22 6 0 2.334987 6.873597 7.367699 23 6 0 1.062595 5.467385 8.877205 24 6 0 1.343726 6.721205 9.345032 25 6 0 0.941900 7.282066 10.649769 26 6 0 0.408113 6.470622 11.658864 27 6 0 0.024663 7.012459 12.874993 28 6 0 0.177404 8.385450 13.100770 29 6 0 0.716204 9.205940 12.103722 30 6 0 1.094050 8.652870 10.890286 31 6 0 -0.216158 8.951383 14.359648 32 1 0 4.154066 5.693333 0.375752 33 1 0 5.983977 8.833293 2.413915 34 1 0 0.855426 6.507523 4.707200 35 1 0 -0.445422 10.490969 4.637754 36 1 0 3.761010 8.313060 6.711176 37 1 0 0.503653 4.675716 9.354121 38 1 0 0.298187 5.402940 11.505165 39 1 0 -0.386350 6.376988 13.650971 40 1 0 0.835140 10.268794 12.280802 41 1 0 1.511691 9.282051 10.113580 42 1 0 5.357475 8.124381 4.806940 43 1 0 5.603542 6.368742 4.913134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224024 0.000000 3 F 5.952979 5.301890 0.000000 4 O 2.854458 4.922850 4.232153 0.000000 5 H 3.745767 5.082993 4.341818 0.977998 0.000000 6 N 7.611374 6.978026 4.045120 4.816379 4.107801 7 N 5.597822 5.963997 4.025615 2.744594 1.927284 8 N 5.648853 6.170668 2.986159 2.949443 2.509738 9 N 2.566252 5.587415 5.279377 4.211290 5.163076 10 N 9.354340 11.587403 12.176217 11.763951 12.727060 11 C 6.849804 6.465153 4.486056 4.014462 3.156562 12 C 6.914634 6.771696 3.020717 4.248841 3.758922 13 C 4.686644 6.137311 2.786615 2.416452 2.488887 14 C 3.359296 4.913883 2.986574 1.375418 1.905608 15 C 3.721999 3.690445 2.416083 2.489805 2.934020 16 C 3.610161 2.338424 3.610615 2.803387 3.144911 17 C 4.718596 1.343088 3.998909 4.128313 4.360607 18 C 5.634590 2.403332 3.561582 5.046334 5.314166 19 C 5.835963 3.590956 2.340164 4.873539 5.120575 20 C 5.123114 4.060934 1.350457 3.804172 4.059279 21 C 2.868388 4.870645 3.230873 2.398968 3.203995 22 C 1.742293 5.011697 4.644794 2.913012 3.868942 23 C 1.714274 6.001448 7.035594 4.523171 5.440918 24 C 2.542552 6.113055 6.605226 4.952456 5.915557 25 C 3.989084 7.098334 7.638288 6.409275 7.373839 26 C 4.705119 8.063976 8.986051 7.374997 8.331390 27 C 6.080357 9.112127 10.017960 8.709446 9.670721 28 C 6.766174 9.307431 9.884473 9.180406 10.144517 29 C 6.299508 8.495613 8.683354 8.434122 9.384232 30 C 4.982972 7.362092 7.477411 7.048899 7.998224 31 C 8.197001 10.550397 11.135452 10.608517 11.572078 32 H 7.362774 6.720594 5.450738 4.593389 3.650796 33 H 7.418123 7.265906 2.765496 4.940126 4.603254 34 H 3.020839 2.591360 4.491312 2.425980 2.778297 35 H 6.274881 2.662884 4.490537 6.025564 6.337799 36 H 3.733395 5.616196 3.004858 3.326093 4.055622 37 H 2.445906 6.601654 8.074295 5.293798 6.157394 38 H 4.432404 8.172452 9.342242 7.230561 8.160374 39 H 6.777057 9.925777 11.039230 9.501158 10.452919 40 H 7.123181 8.900314 8.808608 9.049956 9.979010 41 H 4.920205 6.863924 6.539480 6.602154 7.519548 42 H 5.271098 6.507956 2.255745 3.352236 3.524679 43 H 4.699088 6.964013 3.829175 2.596422 2.699489 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175149 6.619189 6.149923 0.000000 10 N 15.668696 14.236169 13.682713 7.618607 0.000000 11 C 1.354978 1.320951 2.090666 7.806642 15.402967 12 C 1.323061 2.200114 1.340256 7.189615 14.597787 13 C 3.609665 2.432578 1.452943 4.916523 12.379617 14 C 4.478748 2.870012 2.437646 3.778854 11.382427 15 C 4.913448 3.728900 3.282245 3.579542 10.929456 16 C 5.530369 4.205513 4.195332 3.980809 11.040924 17 C 6.108867 5.151299 5.125990 4.764338 11.229120 18 C 6.373875 5.821704 5.496594 5.025719 11.067579 19 C 5.639611 5.341257 4.740238 4.988509 11.295442 20 C 4.749654 4.256137 3.530691 4.471253 11.374463 21 C 5.772045 4.328645 3.757656 2.408992 9.955199 22 C 7.079478 5.392754 5.045891 1.301639 8.877445 23 C 9.190773 7.256623 7.183435 2.307229 7.767360 24 C 9.294703 7.566473 7.257185 1.377042 6.865472 25 C 10.620214 8.979674 8.586982 2.459618 5.389695 26 C 11.800631 10.040461 9.745589 3.737156 4.831700 27 C 13.033132 11.342320 10.983111 4.876849 3.509231 28 C 13.203847 11.689773 11.194416 5.074749 2.595180 29 C 12.168893 10.801808 10.209768 4.229911 3.509902 30 C 10.843289 9.428377 8.869411 2.846408 4.832565 31 C 14.561412 13.095670 12.565200 6.476578 1.159929 32 H 2.151036 2.100246 3.131368 8.556611 16.150019 33 H 2.150959 3.228114 2.128697 7.337078 14.521072 34 H 5.849679 4.196970 4.458620 4.079606 11.144202 35 H 7.404772 6.902212 6.580420 5.470605 10.794009 36 H 6.019956 4.874812 4.031709 2.575205 9.733821 37 H 10.052298 8.035296 8.076494 3.350153 7.730074 38 H 11.846878 9.955586 9.788774 4.091110 5.632996 39 H 13.944180 12.180120 11.881853 5.839030 3.491787 40 H 12.482365 11.275123 10.588567 4.862770 3.493093 41 H 10.065190 8.802923 8.150272 2.480558 5.648540 42 H 3.934047 3.307952 2.069108 4.966075 12.169205 43 H 4.155824 2.792462 2.085176 5.146337 12.506318 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481032 2.536845 0.000000 14 C 4.054932 3.612955 1.517824 0.000000 15 C 4.648275 4.115894 2.694934 1.576175 0.000000 16 C 5.027051 5.030205 3.891594 2.589793 1.477063 17 C 5.737438 5.718929 4.986137 3.826822 2.449091 18 C 6.304410 5.854514 5.307240 4.375569 2.812551 19 C 5.799448 4.950695 4.520048 3.903506 2.440593 20 C 4.869259 3.899465 3.187469 2.689085 1.467801 21 C 5.471848 4.787256 2.599109 1.467587 1.586037 22 C 6.607359 6.172981 3.887438 2.619801 2.679884 23 C 8.505731 8.405359 6.089177 4.793033 4.887754 24 C 8.792849 8.377005 6.049970 4.835030 4.714248 25 C 10.190595 9.648035 7.335083 6.190038 5.939856 26 C 11.280836 10.866072 8.499051 7.333476 7.180810 27 C 12.570751 12.058869 9.709675 8.584831 8.346719 28 C 12.874723 12.167458 9.904961 8.852592 8.465661 29 C 11.940596 11.100742 8.933432 7.939698 7.450667 30 C 10.577297 9.797471 7.604960 6.570277 6.121356 31 C 14.269980 13.503945 11.266839 10.247657 9.819887 32 H 1.080236 3.137227 4.463163 4.871242 5.415257 33 H 3.151148 1.079554 2.875934 4.062171 4.426058 34 H 5.111385 5.455384 4.160073 2.758442 2.217992 35 H 7.357890 6.902366 6.352153 5.383919 3.811579 36 H 5.944003 4.883081 2.756837 2.175856 2.211828 37 H 9.280396 9.329747 7.031209 5.733947 5.865820 38 H 11.217003 10.979284 8.583673 7.387458 7.379602 39 H 13.424739 12.994888 10.614540 9.476358 9.296438 40 H 12.362259 11.380560 9.328208 8.420016 7.829810 41 H 9.898640 8.991802 6.910714 5.949460 5.391948 42 H 4.146410 2.666619 1.086123 2.177527 2.913921 43 H 3.904330 3.175788 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781828 2.387768 1.353005 0.000000 20 C 2.439716 2.728370 2.347079 1.338353 0.000000 21 C 2.639228 3.739878 4.070964 3.655331 2.644567 22 C 3.098717 4.144586 4.660768 4.595725 3.858134 23 C 4.749005 5.604971 6.334477 6.635156 6.124394 24 C 4.811410 5.542674 5.966608 6.145824 5.721628 25 C 6.043977 6.588943 6.820176 7.023075 6.761761 26 C 7.161127 7.706958 8.047589 8.346236 8.090299 27 C 8.347427 8.780912 8.986845 9.287703 9.134578 28 C 8.575617 8.889864 8.868633 9.090884 9.046431 29 C 7.677667 7.950308 7.780289 7.900474 7.887843 30 C 6.370798 6.749057 6.679566 6.776640 6.657982 31 C 9.930876 10.168256 10.061455 10.287607 10.318191 32 H 5.552539 6.185568 6.878923 6.532022 5.709871 33 H 5.514359 6.117292 6.007329 4.923665 3.922232 34 H 1.082048 2.112145 3.396917 3.863785 3.430030 35 H 3.309499 2.182003 1.088730 2.160649 3.326698 36 H 3.478095 4.393589 4.389299 3.711909 2.709429 37 H 5.579424 6.380656 7.197235 7.603359 7.135730 38 H 7.264104 7.900806 8.421227 8.772841 8.435969 39 H 9.232915 9.676635 9.953466 10.304627 10.143012 40 H 8.135411 8.303607 7.946701 7.991666 8.076190 41 H 5.778375 6.116334 5.892026 5.864678 5.767143 42 H 4.308450 5.250519 5.277294 4.279123 2.972936 43 H 4.677026 5.874029 6.294268 5.557453 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477293 0.000000 23 C 3.889247 2.423845 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093742 4.721158 3.028607 2.508383 1.400587 27 C 7.279507 5.973873 4.409859 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794515 29 C 6.492409 5.521793 4.950474 3.765377 2.422025 30 C 5.132764 4.136950 3.768395 2.486258 1.400036 31 C 8.829586 7.727411 6.620471 5.705551 4.229766 32 H 6.297041 7.320478 9.048920 9.455290 10.881062 33 H 5.004253 6.457206 8.793376 8.604256 9.780498 34 H 2.955127 3.066164 4.302760 4.668359 5.993456 35 H 4.916747 5.316827 6.744142 6.290519 6.954570 36 H 1.085129 2.129933 4.480066 3.913369 4.952054 37 H 4.931858 3.482863 1.080094 2.211296 2.943438 38 H 6.288329 4.840456 2.737636 2.738093 2.162680 39 H 8.220302 6.865261 5.071061 4.653253 3.404501 40 H 6.953414 6.157555 5.889800 4.632796 3.404733 41 H 4.484220 3.744106 4.035095 2.678957 2.147580 42 H 2.758805 4.154201 6.486346 6.218792 7.371937 43 H 3.081965 4.118643 6.094793 6.157271 7.448091 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425787 1.399147 0.000000 30 C 2.413178 2.788117 2.407902 1.386031 0.000000 31 C 3.719963 2.453900 1.435251 2.454241 3.720514 32 H 11.914066 13.229629 13.601008 12.716233 11.343632 33 H 11.051768 12.176329 12.170691 11.035427 9.787380 34 H 6.966138 8.225446 8.627765 7.874603 6.549046 35 H 8.135583 8.953944 8.743212 7.664291 6.696473 36 H 6.254288 7.324239 7.326280 6.256807 4.969216 37 H 2.922782 4.252803 5.282607 5.303622 4.304198 38 H 1.084274 2.131148 3.384657 3.872442 3.401987 39 H 2.146725 1.083927 2.157420 3.407722 3.872028 40 H 3.872373 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871395 3.392273 2.144588 1.083313 42 H 8.612780 9.734924 9.782071 8.715171 7.447362 43 H 8.515148 9.743175 10.027336 9.145509 7.828097 31 32 33 34 35 31 C 0.000000 32 H 15.008767 0.000000 33 H 13.459426 4.166778 0.000000 34 H 10.014514 5.505032 6.080328 0.000000 35 H 9.845715 7.895394 7.002179 4.191046 0.000000 36 H 8.644330 6.866954 4.866074 3.964631 5.170729 37 H 6.622293 9.745366 9.771686 5.007308 7.547319 38 H 4.583019 11.782019 11.258169 6.909627 8.579180 39 H 2.675575 14.046858 13.148609 9.030508 9.907896 40 H 2.676266 13.178784 11.221704 8.456182 7.752767 41 H 4.596074 10.709171 8.915580 6.112089 5.939398 42 H 11.090697 5.195538 2.573252 4.784624 6.269209 43 H 11.391908 4.810925 3.530558 4.754605 7.325200 36 37 38 39 40 36 H 0.000000 37 H 5.552098 0.000000 38 H 6.591075 2.279926 0.000000 39 H 8.313225 4.706310 2.453944 0.000000 40 H 6.588349 6.321224 4.956457 4.302971 0.000000 41 H 4.192223 4.776112 4.296115 4.955309 2.475527 42 H 2.492071 7.491978 8.824334 10.689331 8.994924 43 H 3.226182 6.971195 8.516716 10.593803 9.603676 41 42 43 41 H 0.000000 42 H 6.655125 0.000000 43 H 7.230163 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257185 0.0643487 0.0619507 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7259798545 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6918361677 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000085 -0.000067 0.000044 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3047. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3243 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3047. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1225 322. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.97D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001255 -0.000000645 -0.000000153 2 9 -0.000000014 -0.000001652 0.000000030 3 9 -0.000001053 0.000001149 0.000000021 4 8 0.000001430 0.000000859 -0.000000314 5 1 0.000001207 0.000000801 0.000000086 6 7 0.000000527 0.000002042 -0.000000045 7 7 0.000001102 0.000001498 -0.000000218 8 7 0.000000847 0.000001799 0.000000357 9 7 -0.000000142 0.000000070 -0.000000002 10 7 -0.000001160 -0.000001785 0.000000294 11 6 0.000000464 0.000001553 0.000000118 12 6 -0.000000820 0.000002211 -0.000000369 13 6 0.000000225 0.000002018 -0.000000211 14 6 -0.000000289 -0.000000176 0.000000227 15 6 0.000000134 0.000001038 -0.000000245 16 6 -0.000000147 -0.000000328 0.000000112 17 6 -0.000000732 -0.000001450 -0.000000026 18 6 -0.000001186 -0.000000622 -0.000000019 19 6 -0.000001635 0.000000068 -0.000000081 20 6 -0.000001244 -0.000000071 0.000000707 21 6 0.000000797 0.000000784 -0.000000231 22 6 -0.000000042 0.000000031 0.000000171 23 6 0.000001380 -0.000000712 -0.000000403 24 6 0.000000534 -0.000000485 0.000000011 25 6 0.000000046 -0.000000800 -0.000000113 26 6 0.000000583 -0.000001313 -0.000000166 27 6 0.000000202 -0.000001369 0.000000225 28 6 -0.000000515 -0.000001386 0.000000056 29 6 -0.000001040 -0.000000937 0.000000103 30 6 -0.000000652 -0.000000874 0.000000056 31 6 -0.000000798 -0.000002026 -0.000000318 32 1 0.000001244 0.000001404 -0.000000017 33 1 -0.000000630 0.000002324 0.000000237 34 1 0.000000698 -0.000000662 -0.000000106 35 1 -0.000001636 -0.000001502 0.000000121 36 1 -0.000000423 0.000000779 0.000000157 37 1 0.000001719 -0.000000996 -0.000000169 38 1 0.000001291 -0.000001221 -0.000000050 39 1 0.000000724 -0.000001746 -0.000000108 40 1 -0.000001612 -0.000001079 0.000000094 41 1 -0.000001036 -0.000000542 0.000000038 42 1 -0.000000319 0.000001896 0.000000075 43 1 0.000000716 0.000002057 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002324 RMS 0.000000931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000126 Search for a local minimum. Step number 199 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= 7.23D-11 DEPred=-7.33D-11 R=-9.87D-01 Trust test=-9.87D-01 RLast= 2.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.74133361D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38119 0.61881 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55199 0.00000 0.00000 -0.00000 0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 0.00000 -0.00000 0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45974 0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 0.00000 -0.00000 2.05248 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97854 0.00000 0.00001 -0.00000 0.00000 2.97854 R22 2.77334 -0.00000 -0.00000 0.00000 -0.00000 2.77334 R23 2.79124 0.00000 -0.00000 0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 0.00000 -0.00000 2.77374 R25 2.99718 0.00000 0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 -0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 0.00000 -0.00000 0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 0.00000 -0.00000 2.04108 R36 2.78910 0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 0.00000 -0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 0.00000 -0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 0.00000 0.00000 -0.00000 0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 -0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 0.00000 -0.00000 2.09533 A7 2.27728 0.00000 0.00000 -0.00000 0.00000 2.27728 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 0.00000 -0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 -0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92439 A16 1.89002 0.00000 0.00000 -0.00000 0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 0.00000 -0.00000 0.00000 -0.00000 1.87555 A20 1.90564 0.00000 -0.00000 0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 -0.00000 -0.00000 2.11435 A25 2.11270 -0.00000 -0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 -0.00000 0.00000 -0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 0.00000 -0.00000 0.00000 1.95272 A29 2.07616 0.00000 -0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 -0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A32 2.08312 -0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 -0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 0.00000 -0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 0.00000 -0.00000 2.06090 A39 2.16626 0.00000 -0.00000 0.00000 0.00000 2.16626 A40 2.11886 -0.00000 -0.00000 0.00000 -0.00000 2.11886 A41 2.05895 -0.00000 -0.00000 0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 -0.00000 0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 0.00000 -0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 -0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 0.00000 -0.00000 0.00000 1.99704 A56 2.07819 -0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 0.00000 -0.00000 0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 -0.00000 0.00000 -0.00000 0.00000 2.07705 A61 2.10750 0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 0.00000 -0.00000 2.08846 A71 2.09532 0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 -0.00000 0.00000 2.09940 A73 2.10770 0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13247 -0.00000 -0.00001 0.00000 -0.00001 3.13246 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12292 0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84936 -0.00000 0.00002 -0.00001 0.00001 -0.84935 D6 1.68030 -0.00000 0.00002 -0.00001 0.00001 1.68031 D7 2.90249 0.00000 0.00002 -0.00001 0.00001 2.90250 D8 -0.00796 -0.00000 -0.00000 0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 0.00000 0.00000 -0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 -0.00000 0.00000 -0.00074 D13 3.11802 0.00000 -0.00000 0.00000 -0.00000 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 0.00000 -0.00000 -0.00421 D17 3.13526 0.00000 0.00000 -0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 -0.00000 0.00000 -3.11981 D19 0.01966 0.00000 0.00001 -0.00000 0.00000 0.01966 D20 -0.84164 -0.00000 -0.00003 0.00001 -0.00001 -0.84165 D21 -2.99529 -0.00000 -0.00003 0.00001 -0.00001 -2.99530 D22 1.21495 -0.00000 -0.00003 0.00001 -0.00001 1.21494 D23 2.27165 -0.00000 -0.00003 0.00002 -0.00001 2.27163 D24 0.11799 -0.00000 -0.00003 0.00002 -0.00001 0.11798 D25 -1.95495 -0.00000 -0.00003 0.00002 -0.00001 -1.95497 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13044 0.00000 0.00001 -0.00000 0.00001 -3.13043 D28 -0.00254 -0.00000 -0.00000 0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 0.00000 -0.00000 -3.13482 D30 1.17679 -0.00000 -0.00001 0.00000 -0.00001 1.17678 D31 -1.31004 -0.00000 -0.00001 -0.00000 -0.00001 -1.31005 D32 -2.61580 -0.00000 -0.00001 0.00000 -0.00001 -2.61581 D33 -2.99541 -0.00000 -0.00001 0.00000 -0.00001 -2.99542 D34 0.80095 -0.00000 -0.00001 -0.00000 -0.00001 0.80094 D35 -0.50482 0.00000 -0.00001 0.00000 -0.00001 -0.50482 D36 -0.89805 -0.00000 -0.00001 0.00000 -0.00001 -0.89806 D37 2.89830 -0.00000 -0.00001 -0.00000 -0.00001 2.89829 D38 1.59254 -0.00000 -0.00001 -0.00000 -0.00001 1.59253 D39 -0.03307 -0.00000 0.00000 0.00000 0.00001 -0.03306 D40 -2.58385 -0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 0.00000 0.00000 0.00000 0.00001 2.44362 D42 -0.10716 -0.00000 0.00000 0.00000 0.00001 -0.10715 D43 0.08074 0.00000 -0.00000 -0.00000 -0.00001 0.08074 D44 2.67715 -0.00000 -0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 -0.00000 -0.00000 -0.00000 -0.00001 -2.39860 D46 0.19781 -0.00000 -0.00000 -0.00000 -0.00001 0.19780 D47 -2.87881 -0.00000 0.00001 -0.00000 0.00000 -2.87880 D48 0.27919 -0.00000 0.00001 -0.00000 0.00000 0.27920 D49 -0.25761 0.00000 0.00001 -0.00000 0.00000 -0.25761 D50 2.90039 0.00000 0.00000 -0.00000 0.00000 2.90039 D51 2.30479 0.00000 0.00001 -0.00001 0.00001 2.30480 D52 -0.82039 0.00000 0.00001 -0.00000 0.00001 -0.82039 D53 0.02714 0.00000 -0.00001 0.00001 -0.00000 0.02713 D54 3.06913 -0.00000 -0.00001 0.00000 -0.00001 3.06912 D55 -2.54456 0.00000 -0.00001 0.00001 -0.00000 -2.54456 D56 0.49743 -0.00000 -0.00001 0.00000 -0.00001 0.49743 D57 1.18262 -0.00000 -0.00001 0.00001 -0.00000 1.18262 D58 -2.05858 -0.00000 -0.00001 0.00001 -0.00001 -2.05859 D59 -0.23421 0.00000 -0.00000 0.00000 -0.00000 -0.23421 D60 -2.57214 0.00000 -0.00000 0.00000 -0.00000 -2.57214 D61 2.28111 0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 0.00000 -0.00000 0.00000 -0.05683 D63 3.12940 -0.00000 -0.00000 0.00000 -0.00000 3.12940 D64 -0.20668 -0.00000 -0.00000 0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 -0.00000 0.00000 -0.02878 D66 2.91833 0.00000 0.00000 -0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 0.00000 -0.00000 -2.84724 D68 0.46482 0.00000 -0.00000 0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 -0.00000 0.00000 -0.25182 D72 2.70798 -0.00000 0.00000 -0.00000 0.00000 2.70798 D73 2.79024 -0.00000 0.00000 -0.00000 0.00000 2.79024 D74 -0.24872 0.00000 0.00000 -0.00000 0.00000 -0.24872 D75 -0.05481 0.00000 0.00002 0.00001 0.00004 -0.05478 D76 3.07012 -0.00000 0.00001 0.00002 0.00003 3.07015 D77 1.28100 0.00000 0.00002 0.00001 0.00004 1.28103 D78 -1.87725 0.00000 0.00001 0.00001 0.00003 -1.87722 D79 -2.67225 0.00000 0.00002 0.00001 0.00003 -2.67222 D80 0.45269 -0.00000 0.00001 0.00001 0.00003 0.45271 D81 0.00751 0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 0.00000 0.00000 -0.00000 -0.00000 3.13898 D83 -3.12192 -0.00000 0.00000 0.00000 0.00000 -3.12192 D84 0.00955 0.00000 0.00001 -0.00000 0.00000 0.00956 D85 -2.95262 0.00000 0.00005 0.00000 0.00005 -2.95258 D86 0.18955 0.00000 0.00004 0.00000 0.00004 0.18959 D87 0.19952 0.00000 0.00004 0.00000 0.00005 0.19956 D88 -2.94150 0.00000 0.00004 0.00001 0.00004 -2.94146 D89 -3.13206 -0.00000 -0.00000 0.00000 -0.00000 -3.13206 D90 0.02179 -0.00000 -0.00000 0.00000 0.00000 0.02179 D91 0.00896 -0.00000 -0.00000 0.00000 0.00000 0.00896 D92 -3.12038 0.00000 0.00000 0.00000 0.00001 -3.12037 D93 3.13405 0.00000 0.00000 -0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 -0.00000 0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 -0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14019 D99 3.12472 -0.00000 -0.00000 -0.00000 -0.00000 3.12472 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 -0.00000 0.00000 -3.13976 D103 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 -0.00000 0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D108 -0.00166 -0.00000 -0.00000 0.00000 -0.00000 -0.00166 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-7.529920D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721824 5.243758 7.310629 2 9 0 -1.084181 8.017428 3.886626 3 9 0 3.937970 9.708408 4.055844 4 8 0 3.114109 5.633787 4.849461 5 1 0 3.284137 5.418554 3.910715 6 7 0 5.213041 7.482211 0.928333 7 7 0 4.354741 6.046554 2.436322 8 7 0 4.959644 7.083873 3.063279 9 7 0 2.065443 7.505613 8.473208 10 7 0 -0.534396 9.408738 15.376984 11 6 0 4.530769 6.334534 1.159219 12 6 0 5.460315 7.926980 2.149614 13 6 0 4.959981 7.156850 4.514387 14 6 0 3.561071 6.918539 5.052947 15 6 0 2.448746 8.030799 4.953225 16 6 0 1.090568 7.559620 4.614020 17 6 0 0.150181 8.435683 4.211121 18 6 0 0.392178 9.854495 4.357317 19 6 0 1.681683 10.263472 4.334124 20 6 0 2.691150 9.395230 4.469481 21 6 0 3.116212 7.540174 6.305736 22 6 0 2.334997 6.873589 7.367699 23 6 0 1.062614 5.467373 8.877209 24 6 0 1.343730 6.721199 9.345029 25 6 0 0.941894 7.282063 10.649762 26 6 0 0.408164 6.470609 11.658880 27 6 0 0.024707 7.012448 12.875005 28 6 0 0.177382 8.385451 13.100755 29 6 0 0.716125 9.205950 12.103685 30 6 0 1.093980 8.652878 10.890253 31 6 0 -0.216187 8.951385 14.359631 32 1 0 4.154055 5.693314 0.375744 33 1 0 5.983959 8.833283 2.413902 34 1 0 0.855419 6.507553 4.707222 35 1 0 -0.445384 10.491014 4.637793 36 1 0 3.761040 8.313035 6.711182 37 1 0 0.503677 4.675704 9.354128 38 1 0 0.298294 5.402919 11.505202 39 1 0 -0.386260 6.376970 13.651001 40 1 0 0.835011 10.268814 12.280746 41 1 0 1.511579 9.282067 10.113530 42 1 0 5.357482 8.124360 4.806930 43 1 0 5.603537 6.368719 4.913120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224051 0.000000 3 F 5.952985 5.301891 0.000000 4 O 2.854457 4.922849 4.232153 0.000000 5 H 3.745770 5.083005 4.341821 0.977998 0.000000 6 N 7.611371 6.978034 4.045131 4.816372 4.107792 7 N 5.597821 5.964026 4.025634 2.744592 1.927281 8 N 5.648848 6.170676 2.986166 2.949440 2.509732 9 N 2.566253 5.587381 5.279372 4.211292 5.163078 10 N 9.354340 11.587335 12.176209 11.763952 12.727061 11 C 6.849803 6.465180 4.486076 4.014456 3.156555 12 C 6.914628 6.771693 3.020718 4.248835 3.758913 13 C 4.686635 6.137311 2.786615 2.416452 2.488884 14 C 3.359293 4.913882 2.986577 1.375416 1.905608 15 C 3.722012 3.690445 2.416082 2.489808 2.934030 16 C 3.610180 2.338424 3.610616 2.803388 3.144924 17 C 4.718622 1.343088 3.998910 4.128313 4.360618 18 C 5.634617 2.403332 3.561582 5.046335 5.314175 19 C 5.835985 3.590957 2.340164 4.873541 5.120582 20 C 5.123127 4.060934 1.350458 3.804173 4.059286 21 C 2.868388 4.870644 3.230874 2.398969 3.203997 22 C 1.742294 5.011689 4.644794 2.913014 3.868945 23 C 1.714274 6.001452 7.035596 4.523171 5.440920 24 C 2.542552 6.113030 6.605223 4.952457 5.915559 25 C 3.989084 7.098293 7.638283 6.409276 7.373841 26 C 4.705120 8.063974 8.986046 7.374997 8.331392 27 C 6.080358 9.112111 10.017955 8.709447 9.670723 28 C 6.766173 9.307372 9.884466 9.180407 10.144518 29 C 6.299507 8.495514 8.683346 8.434124 9.384233 30 C 4.982971 7.361996 7.477404 7.048901 7.998225 31 C 8.197000 10.550333 11.135444 10.608518 11.572079 32 H 7.362776 6.720633 5.450762 4.593384 3.650790 33 H 7.418115 7.265889 2.765482 4.940118 4.603244 34 H 3.020855 2.591360 4.491313 2.425981 2.778312 35 H 6.274914 2.662882 4.490537 6.025566 6.337809 36 H 3.733390 5.616198 3.004862 3.326093 4.055622 37 H 2.445906 6.601666 8.074299 5.293798 6.157397 38 H 4.432405 8.172490 9.342238 7.230560 8.160376 39 H 6.777058 9.925786 11.039225 9.501159 10.452921 40 H 7.123180 8.900185 8.808599 9.049959 9.979011 41 H 4.920203 6.863790 6.539472 6.602156 7.519548 42 H 5.271090 6.507951 2.255738 3.352236 3.524676 43 H 4.699072 6.964015 3.829173 2.596426 2.699489 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175149 6.619195 6.149927 0.000000 10 N 15.668696 14.236175 13.682719 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806644 15.402969 12 C 1.323061 2.200113 1.340256 7.189614 14.597790 13 C 3.609666 2.432577 1.452942 4.916529 12.379628 14 C 4.478747 2.870017 2.437647 3.778855 11.382428 15 C 4.913454 3.728921 3.282251 3.579528 10.929437 16 C 5.530376 4.205540 4.195340 3.980782 11.040884 17 C 6.108875 5.151327 5.125999 4.764309 11.229068 18 C 6.373883 5.821731 5.496601 5.025696 11.067533 19 C 5.639620 5.341282 4.740245 4.988494 11.295411 20 C 4.749664 4.256161 3.530699 4.471240 11.374442 21 C 5.772046 4.328651 3.757656 2.408992 9.955200 22 C 7.079477 5.392758 5.045892 1.301639 8.877445 23 C 9.190770 7.256623 7.183432 2.307229 7.767359 24 C 9.294702 7.566476 7.257186 1.377042 6.865472 25 C 10.620214 8.979677 8.586985 2.459618 5.389694 26 C 11.800628 10.040461 9.745584 3.737153 4.831700 27 C 13.033129 11.342321 10.983108 4.876846 3.509231 28 C 13.203847 11.689778 11.194421 5.074749 2.595180 29 C 12.168896 10.801816 10.209780 4.229914 3.509901 30 C 10.843292 9.428385 8.869423 2.846412 4.832565 31 C 14.561413 13.095676 12.565205 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556614 16.150019 33 H 2.150959 3.228113 2.128696 7.337075 14.521074 34 H 5.849686 4.196995 4.458627 4.079575 11.144159 35 H 7.404779 6.902239 6.580428 5.470583 10.793955 36 H 6.019960 4.874817 4.031710 2.575212 9.733831 37 H 10.052294 8.035295 8.076491 3.350152 7.730071 38 H 11.846871 9.955582 9.788761 4.091103 5.632997 39 H 13.944175 12.180119 11.881846 5.839026 3.491787 40 H 12.482371 11.275135 10.588585 4.862775 3.493093 41 H 10.065195 8.802933 8.150291 2.480566 5.648540 42 H 3.934048 3.307953 2.069108 4.966082 12.169219 43 H 4.155825 2.792456 2.085176 5.146345 12.506333 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536846 0.000000 14 C 4.054935 3.612953 1.517824 0.000000 15 C 4.648292 4.115891 2.694934 1.576177 0.000000 16 C 5.027074 5.030203 3.891595 2.589792 1.477063 17 C 5.737463 5.718926 4.986137 3.826822 2.449091 18 C 6.304435 5.854509 5.307239 4.375571 2.812551 19 C 5.799471 4.950691 4.520048 3.903509 2.440594 20 C 4.869280 3.899464 3.187469 2.689088 1.467800 21 C 5.471853 4.787253 2.599107 1.467586 1.586037 22 C 6.607361 6.172979 3.887438 2.619801 2.679881 23 C 8.505730 8.405354 6.089172 4.793031 4.887757 24 C 8.792850 8.377003 6.049972 4.835029 4.714240 25 C 10.190595 9.648034 7.335089 6.190038 5.939844 26 C 11.280836 10.866066 8.499043 7.333471 7.180806 27 C 12.570751 12.058865 9.709671 8.584828 8.346712 28 C 12.874724 12.167460 9.904970 8.852592 8.465644 29 C 11.940598 11.100750 8.933453 7.939702 7.450641 30 C 10.577299 9.797479 7.604981 6.570282 6.121330 31 C 14.269981 13.503947 11.266849 10.247658 9.819868 32 H 1.080236 3.137226 4.463163 4.871246 5.415278 33 H 3.151148 1.079554 2.875934 4.062166 4.426045 34 H 5.111405 5.455383 4.160073 2.758440 2.217992 35 H 7.357914 6.902361 6.352154 5.383922 3.811580 36 H 5.944008 4.883081 2.756833 2.175856 2.211829 37 H 9.280395 9.329742 7.031204 5.733945 5.865826 38 H 11.217001 10.979270 8.583652 7.387449 7.379607 39 H 13.424738 12.994880 10.614529 9.476352 9.296436 40 H 12.362262 11.380574 9.328238 8.420024 7.829777 41 H 9.898643 8.991815 6.910747 5.949468 5.391911 42 H 4.146411 2.666620 1.086123 2.177527 2.913916 43 H 3.904327 3.175793 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781829 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338353 0.000000 21 C 2.639225 3.739878 4.070968 3.655336 2.644569 22 C 3.098708 4.144580 4.660767 4.595727 3.858132 23 C 4.749006 5.604977 6.334489 6.635166 6.124398 24 C 4.811391 5.542655 5.966596 6.145817 5.721621 25 C 6.043949 6.588910 6.820151 7.023059 6.761748 26 C 7.161122 7.706956 8.047593 8.346239 8.090295 27 C 8.347414 8.780901 8.986839 9.287699 9.134571 28 C 8.575580 8.889817 8.868593 9.090858 9.046412 29 C 7.677610 7.950231 7.780217 7.900426 7.887815 30 C 6.370740 6.748980 6.679496 6.776594 6.657954 31 C 9.930838 10.168206 10.061411 10.287578 10.318171 32 H 5.552570 6.185605 6.878958 6.532054 5.709899 33 H 5.514346 6.117275 6.007309 4.923645 3.922217 34 H 1.082048 2.112145 3.396917 3.863786 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326698 36 H 3.478094 4.393592 4.389307 3.711918 2.709434 37 H 5.579430 6.380667 7.197252 7.603373 7.135737 38 H 7.264120 7.900835 8.421259 8.772861 8.435974 39 H 9.232914 9.676642 9.953478 10.304634 10.143010 40 H 8.135337 8.303505 7.946602 7.991600 8.076153 41 H 5.778293 6.116224 5.891920 5.864607 5.767103 42 H 4.308445 5.250514 5.277288 4.279117 2.972929 43 H 4.677028 5.874030 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539610 1.475930 0.000000 26 C 6.093737 4.721155 3.028610 2.508383 1.400587 27 C 7.279504 5.973871 4.409861 3.779600 2.421906 28 C 7.451409 6.309434 5.209333 4.270314 2.794514 29 C 6.492414 5.521795 4.950471 3.765377 2.422025 30 C 5.132770 4.136953 3.768391 2.486258 1.400036 31 C 8.829587 7.727411 6.620469 5.705550 4.229765 32 H 6.297048 7.320482 9.048920 9.455292 10.881063 33 H 5.004247 6.457201 8.793368 8.604252 9.780496 34 H 2.955121 3.066150 4.302755 4.668335 5.993424 35 H 4.916753 5.316829 6.744158 6.290509 6.954543 36 H 1.085129 2.129934 4.480063 3.913371 4.952060 37 H 4.931858 3.482863 1.080094 2.211295 2.943435 38 H 6.288319 4.840450 2.737642 2.738092 2.162679 39 H 8.220296 6.865257 5.071065 4.653253 3.404501 40 H 6.953423 6.157559 5.889796 4.632796 3.404733 41 H 4.484231 3.744111 4.035089 2.678957 2.147580 42 H 2.758802 4.154201 6.486343 6.218795 7.371945 43 H 3.081959 4.118641 6.094785 6.157273 7.448098 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425787 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914068 13.229631 13.601008 12.716233 11.343631 33 H 11.051757 12.176321 12.170692 11.035437 9.787389 34 H 6.966129 8.225429 8.627725 7.874543 6.548985 35 H 8.135592 8.953941 8.743167 7.664205 6.696390 36 H 6.254280 7.324235 7.326288 6.256828 4.969239 37 H 2.922787 4.252806 5.282604 5.303615 4.304191 38 H 1.084274 2.131149 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612773 9.734920 9.782083 8.715198 7.447389 43 H 8.515136 9.743168 10.027349 9.145540 7.828129 31 32 33 34 35 31 C 0.000000 32 H 15.008768 0.000000 33 H 13.459428 4.166778 0.000000 34 H 10.014472 5.505060 6.080318 0.000000 35 H 9.845665 7.895430 7.002158 4.191046 0.000000 36 H 8.644339 6.866962 4.866071 3.964626 5.170739 37 H 6.622289 9.745367 9.771679 5.007308 7.547342 38 H 4.583020 11.782022 11.258149 6.909641 8.579223 39 H 2.675574 14.046861 13.148596 9.030504 9.907915 40 H 2.676266 13.178782 11.221721 8.456108 7.752645 41 H 4.596074 10.709168 8.915597 6.112008 5.939272 42 H 11.090710 5.195539 2.573252 4.784619 6.269204 43 H 11.391923 4.810920 3.530565 4.754608 7.325200 36 37 38 39 40 36 H 0.000000 37 H 5.552095 0.000000 38 H 6.591055 2.279943 0.000000 39 H 8.313215 4.706316 2.453945 0.000000 40 H 6.588381 6.321215 4.956457 4.302970 0.000000 41 H 4.192263 4.776101 4.296115 4.955309 2.475528 42 H 2.492068 7.491974 8.824311 10.689320 8.994963 43 H 3.226171 6.971185 8.516684 10.593786 9.603722 41 42 43 41 H 0.000000 42 H 6.655168 0.000000 43 H 7.230212 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257187 0.0643489 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7260152878 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6918716048 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000033 0.000031 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1776. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3327 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1946 1823. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001358 -0.000000355 -0.000000074 2 9 -0.000000200 -0.000001719 -0.000000012 3 9 -0.000001027 0.000001201 0.000000090 4 8 0.000001161 0.000000689 -0.000000137 5 1 0.000001273 0.000000755 -0.000000053 6 7 0.000000286 0.000002032 0.000000015 7 7 0.000000945 0.000001456 -0.000000082 8 7 0.000000567 0.000001802 0.000000023 9 7 0.000000043 -0.000000095 -0.000000043 10 7 -0.000001111 -0.000001924 0.000000106 11 6 0.000000735 0.000001568 0.000000017 12 6 -0.000000448 0.000002202 -0.000000021 13 6 0.000000222 0.000001765 -0.000000018 14 6 0.000000308 0.000000806 0.000000053 15 6 -0.000000251 0.000000217 0.000000035 16 6 0.000000024 -0.000000461 0.000000026 17 6 -0.000000430 -0.000001101 -0.000000035 18 6 -0.000001266 -0.000000772 0.000000077 19 6 -0.000001648 -0.000000164 0.000000076 20 6 -0.000001121 0.000000321 0.000000195 21 6 0.000000202 0.000000605 -0.000000048 22 6 0.000000266 0.000000135 -0.000000004 23 6 0.000001159 -0.000000737 -0.000000172 24 6 0.000000503 -0.000000572 -0.000000043 25 6 0.000000113 -0.000000884 -0.000000043 26 6 0.000000572 -0.000001272 -0.000000072 27 6 0.000000263 -0.000001500 -0.000000005 28 6 -0.000000506 -0.000001394 0.000000055 29 6 -0.000001006 -0.000001023 0.000000096 30 6 -0.000000653 -0.000000786 0.000000023 31 6 -0.000000883 -0.000001748 -0.000000066 32 1 0.000001181 0.000001428 -0.000000055 33 1 -0.000000664 0.000002349 0.000000121 34 1 0.000000666 -0.000000621 -0.000000081 35 1 -0.000001601 -0.000001441 0.000000110 36 1 -0.000000406 0.000000899 0.000000062 37 1 0.000001675 -0.000001056 -0.000000155 38 1 0.000001191 -0.000001251 -0.000000109 39 1 0.000000621 -0.000001772 -0.000000103 40 1 -0.000001560 -0.000001028 0.000000108 41 1 -0.000000990 -0.000000525 0.000000073 42 1 -0.000000275 0.000001900 0.000000063 43 1 0.000000711 0.000002067 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002349 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000044 Search for a local minimum. Step number 200 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -4.00D-11 DEPred=-7.53D-11 R= 5.31D-01 Trust test= 5.31D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-4.03609762D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72206 0.27794 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 -0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 -0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 -0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 0.00000 -0.00000 0.00000 2.50022 R9 2.55987 0.00000 -0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 -0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 -0.00000 0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 -0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97854 -0.00000 -0.00000 0.00000 0.00000 2.97855 R22 2.77334 -0.00000 0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 0.00000 -0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58414 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 0.00000 -0.00000 0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 -0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 0.00000 -0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 -0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27728 0.00000 -0.00000 0.00000 0.00000 2.27729 A8 1.94944 -0.00000 0.00000 -0.00000 0.00000 1.94944 A9 2.00039 -0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 0.00000 -0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 -0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 -0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 0.00000 -0.00000 0.00000 0.00000 1.92439 A16 1.89002 0.00000 -0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 -0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 0.00000 -0.00000 0.00000 -0.00000 2.00804 A24 2.11435 -0.00000 0.00000 -0.00000 0.00000 2.11435 A25 2.11269 -0.00000 0.00000 -0.00000 0.00000 2.11269 A26 2.02454 0.00000 0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 0.00000 -0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09335 A31 2.09809 0.00000 -0.00000 0.00000 0.00000 2.09809 A32 2.08312 -0.00000 0.00000 -0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 0.00000 0.00000 2.04220 A38 2.06090 0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11886 0.00000 0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 0.00000 0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 -0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 0.00000 -0.00000 0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 0.00000 -0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 -0.00000 0.00000 -0.00000 0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 -0.00000 -0.00000 0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 -0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 -0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13246 -0.00000 0.00000 -0.00001 -0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 0.00000 0.00000 0.00000 3.12292 D5 -0.84935 -0.00000 -0.00000 0.00002 0.00001 -0.84933 D6 1.68031 -0.00000 -0.00000 0.00002 0.00001 1.68033 D7 2.90250 0.00000 -0.00000 0.00001 0.00001 2.90251 D8 -0.00796 -0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 -0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 -0.00000 0.00000 0.00000 -0.00074 D13 3.11802 0.00000 0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 -0.00001 -0.00000 -0.00421 D17 3.13527 0.00000 -0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 -0.00000 0.00000 0.00000 -3.11981 D19 0.01966 0.00000 -0.00000 0.00001 0.00001 0.01967 D20 -0.84165 -0.00000 0.00000 -0.00002 -0.00002 -0.84167 D21 -2.99530 -0.00000 0.00000 -0.00003 -0.00002 -2.99533 D22 1.21494 -0.00000 0.00000 -0.00003 -0.00002 1.21492 D23 2.27163 -0.00000 0.00000 -0.00003 -0.00003 2.27160 D24 0.11798 -0.00000 0.00000 -0.00004 -0.00003 0.11795 D25 -1.95497 -0.00000 0.00000 -0.00003 -0.00003 -1.95500 D26 -0.00365 0.00000 -0.00000 0.00000 -0.00000 -0.00365 D27 -3.13043 0.00000 -0.00000 0.00001 0.00000 -3.13042 D28 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 0.00000 -0.00001 -0.00000 -3.13483 D30 1.17678 -0.00000 0.00000 -0.00001 -0.00000 1.17678 D31 -1.31005 -0.00000 0.00000 -0.00001 -0.00000 -1.31005 D32 -2.61581 -0.00000 0.00000 -0.00000 -0.00000 -2.61581 D33 -2.99542 -0.00000 0.00000 -0.00000 -0.00000 -2.99542 D34 0.80094 -0.00000 0.00000 -0.00000 -0.00000 0.80094 D35 -0.50482 0.00000 0.00000 -0.00000 -0.00000 -0.50482 D36 -0.89806 -0.00000 0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 -0.00000 0.00000 -0.00000 -0.00000 1.59253 D39 -0.03306 -0.00000 -0.00000 -0.00000 -0.00000 -0.03307 D40 -2.58384 -0.00000 -0.00000 -0.00000 -0.00000 -2.58385 D41 2.44362 0.00000 -0.00000 -0.00000 -0.00000 2.44362 D42 -0.10715 0.00000 -0.00000 -0.00000 -0.00001 -0.10716 D43 0.08074 -0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 -0.00000 0.00000 0.19780 D47 -2.87880 0.00000 -0.00000 0.00001 0.00000 -2.87880 D48 0.27920 -0.00000 -0.00000 0.00000 0.00000 0.27920 D49 -0.25761 0.00000 -0.00000 0.00001 0.00000 -0.25760 D50 2.90039 -0.00000 -0.00000 0.00000 0.00000 2.90040 D51 2.30480 0.00000 -0.00000 0.00001 0.00000 2.30480 D52 -0.82039 -0.00000 -0.00000 0.00000 0.00000 -0.82038 D53 0.02713 0.00000 0.00000 -0.00001 -0.00001 0.02713 D54 3.06912 0.00000 0.00000 -0.00001 -0.00000 3.06911 D55 -2.54456 -0.00000 0.00000 -0.00001 -0.00001 -2.54457 D56 0.49743 -0.00000 0.00000 -0.00001 -0.00000 0.49742 D57 1.18262 -0.00000 0.00000 -0.00001 -0.00001 1.18261 D58 -2.05859 -0.00000 0.00000 -0.00001 -0.00001 -2.05859 D59 -0.23421 -0.00000 0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57214 -0.00000 0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 -0.00000 -0.00000 -0.05683 D63 3.12940 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 -0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 0.00000 -0.00000 -0.00000 -2.84724 D68 0.46482 0.00000 0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 0.00000 0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 0.00000 0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 -0.00000 0.00000 0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 0.00000 0.00000 2.70798 D73 2.79024 -0.00000 -0.00000 0.00000 0.00000 2.79024 D74 -0.24872 -0.00000 -0.00000 0.00000 0.00000 -0.24871 D75 -0.05478 -0.00000 -0.00001 -0.00001 -0.00002 -0.05479 D76 3.07015 -0.00000 -0.00001 -0.00001 -0.00002 3.07013 D77 1.28103 -0.00000 -0.00001 -0.00000 -0.00001 1.28102 D78 -1.87722 -0.00000 -0.00001 -0.00001 -0.00002 -1.87724 D79 -2.67222 -0.00000 -0.00001 -0.00000 -0.00001 -2.67223 D80 0.45271 -0.00000 -0.00001 -0.00001 -0.00002 0.45270 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00001 0.00001 3.13899 D83 -3.12192 -0.00000 -0.00000 -0.00000 -0.00000 -3.12192 D84 0.00956 0.00000 -0.00000 0.00000 0.00000 0.00956 D85 -2.95258 -0.00000 -0.00001 0.00001 -0.00001 -2.95258 D86 0.18959 -0.00000 -0.00001 0.00000 -0.00001 0.18958 D87 0.19956 -0.00000 -0.00001 0.00000 -0.00001 0.19955 D88 -2.94146 -0.00000 -0.00001 0.00000 -0.00001 -2.94147 D89 -3.13206 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 -0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 0.00000 -0.00000 0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 -0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 -0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 -0.00000 0.00000 0.00000 -3.14019 D99 3.12472 -0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 -0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00166 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.618320D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721789 5.243772 7.310618 2 9 0 -1.084179 8.017414 3.886566 3 9 0 3.937964 9.708419 4.055857 4 8 0 3.114105 5.633793 4.849465 5 1 0 3.284152 5.418551 3.910724 6 7 0 5.213047 7.482206 0.928346 7 7 0 4.354780 6.046534 2.436341 8 7 0 4.959653 7.083874 3.063294 9 7 0 2.065424 7.505621 8.473206 10 7 0 -0.534333 9.408717 15.377019 11 6 0 4.530806 6.334511 1.159237 12 6 0 5.460302 7.926991 2.149625 13 6 0 4.959977 7.156860 4.514402 14 6 0 3.561062 6.918547 5.052951 15 6 0 2.448733 8.030804 4.953213 16 6 0 1.090563 7.559619 4.613994 17 6 0 0.150178 8.435675 4.211078 18 6 0 0.392166 9.854490 4.357271 19 6 0 1.681670 10.263473 4.334096 20 6 0 2.691138 9.395234 4.469472 21 6 0 3.116190 7.540184 6.305733 22 6 0 2.334971 6.873600 7.367693 23 6 0 1.062583 5.467385 8.877200 24 6 0 1.343711 6.721207 9.345026 25 6 0 0.941888 7.282065 10.649765 26 6 0 0.408151 6.470610 11.658879 27 6 0 0.024710 7.012443 12.875011 28 6 0 0.177409 8.385441 13.100774 29 6 0 0.716158 9.205942 12.103709 30 6 0 1.093997 8.652876 10.890269 31 6 0 -0.216141 8.951370 14.359658 32 1 0 4.154114 5.693276 0.375764 33 1 0 5.983921 8.833309 2.413910 34 1 0 0.855416 6.507551 4.707195 35 1 0 -0.445403 10.491005 4.637731 36 1 0 3.761011 8.313049 6.711181 37 1 0 0.503645 4.675716 9.354118 38 1 0 0.298263 5.402923 11.505192 39 1 0 -0.386262 6.376964 13.651005 40 1 0 0.835063 10.268802 12.280778 41 1 0 1.511601 9.282065 10.113549 42 1 0 5.357472 8.124373 4.806942 43 1 0 5.603531 6.368734 4.913145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224048 0.000000 3 F 5.952980 5.301894 0.000000 4 O 2.854458 4.922846 4.232155 0.000000 5 H 3.745771 5.083009 4.341832 0.977998 0.000000 6 N 7.611364 6.978006 4.045144 4.816364 4.107784 7 N 5.597825 5.964042 4.025664 2.744595 1.927282 8 N 5.648849 6.170670 2.986180 2.949439 2.509729 9 N 2.566253 5.587413 5.279365 4.211290 5.163080 10 N 9.354340 11.587431 12.176204 11.763951 12.727064 11 C 6.849801 6.465179 4.486104 4.014453 3.156551 12 C 6.914621 6.771659 3.020715 4.248827 3.758905 13 C 4.686640 6.137308 2.786616 2.416453 2.488882 14 C 3.359294 4.913881 2.986576 1.375416 1.905610 15 C 3.722009 3.690445 2.416082 2.489808 2.934037 16 C 3.610176 2.338424 3.610617 2.803387 3.144931 17 C 4.718618 1.343088 3.998912 4.128311 4.360625 18 C 5.634614 2.403332 3.561582 5.046334 5.314182 19 C 5.835982 3.590958 2.340164 4.873542 5.120592 20 C 5.123123 4.060934 1.350458 3.804174 4.059295 21 C 2.868389 4.870648 3.230866 2.398968 3.203998 22 C 1.742294 5.011700 4.644787 2.913013 3.868946 23 C 1.714274 6.001471 7.035590 4.523172 5.440922 24 C 2.542552 6.113066 6.605217 4.952457 5.915560 25 C 3.989084 7.098348 7.638278 6.409275 7.373843 26 C 4.705119 8.064025 8.986041 7.374996 8.331393 27 C 6.080358 9.112176 10.017950 8.709445 9.670724 28 C 6.766174 9.307453 9.884461 9.180406 10.144521 29 C 6.299508 8.495601 8.683342 8.434124 9.384237 30 C 4.982972 7.362072 7.477399 7.048901 7.998229 31 C 8.197001 10.550422 11.135440 10.608516 11.572081 32 H 7.362774 6.720644 5.450796 4.593382 3.650788 33 H 7.418105 7.265840 2.765456 4.940108 4.603235 34 H 3.020852 2.591360 4.491314 2.425978 2.778317 35 H 6.274910 2.662881 4.490537 6.025566 6.337816 36 H 3.733392 5.616201 3.004848 3.326092 4.055622 37 H 2.445906 6.601685 8.074293 5.293799 6.157398 38 H 4.432404 8.172525 9.342232 7.230558 8.160374 39 H 6.777058 9.925846 11.039220 9.501156 10.452921 40 H 7.123181 8.900283 8.808595 9.049959 9.979016 41 H 4.920204 6.863871 6.539468 6.602158 7.519555 42 H 5.271095 6.507949 2.255734 3.352237 3.524675 43 H 4.699078 6.964012 3.829172 2.596427 2.699484 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175145 6.619201 6.149925 0.000000 10 N 15.668694 14.236181 13.682712 7.618605 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402977 12 C 1.323061 2.200113 1.340256 7.189605 14.597777 13 C 3.609666 2.432576 1.452942 4.916523 12.379610 14 C 4.478742 2.870025 2.437647 3.778854 11.382425 15 C 4.913446 3.728939 3.282254 3.579538 10.929458 16 C 5.530359 4.205558 4.195338 3.980802 11.040931 17 C 6.108852 5.151346 5.125995 4.764337 11.229141 18 C 6.373864 5.821753 5.496601 5.025723 11.067608 19 C 5.639611 5.341308 4.740249 4.988511 11.295459 20 C 4.749661 4.256186 3.530706 4.471246 11.374463 21 C 5.772041 4.328660 3.757657 2.408992 9.955198 22 C 7.079472 5.392764 5.045892 1.301639 8.877444 23 C 9.190763 7.256628 7.183432 2.307229 7.767360 24 C 9.294697 7.566482 7.257184 1.377042 6.865472 25 C 10.620210 8.979684 8.586982 2.459618 5.389694 26 C 11.800622 10.040465 9.745581 3.737153 4.831699 27 C 13.033124 11.342325 10.983103 4.876846 3.509231 28 C 13.203844 11.689784 11.194416 5.074749 2.595180 29 C 12.168895 10.801825 10.209776 4.229913 3.509901 30 C 10.843290 9.428395 8.869419 2.846411 4.832565 31 C 14.561410 13.095682 12.565199 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556622 16.150036 33 H 2.150959 3.228113 2.128696 7.337059 14.521050 34 H 5.849667 4.197007 4.458623 4.079596 11.144205 35 H 7.404760 6.902261 6.580428 5.470616 10.794051 36 H 6.019958 4.874824 4.031711 2.575207 9.733818 37 H 10.052288 8.035299 8.076490 3.350153 7.730074 38 H 11.846864 9.955583 9.788758 4.091104 5.632996 39 H 13.944170 12.180121 11.881841 5.839026 3.491787 40 H 12.482371 11.275145 10.588580 4.862773 3.493093 41 H 10.065195 8.802946 8.150288 2.480564 5.648540 42 H 3.934050 3.307953 2.069108 4.966077 12.169200 43 H 4.155830 2.792445 2.085175 5.146333 12.506300 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054936 3.612944 1.517824 0.000000 15 C 4.648300 4.115875 2.694936 1.576178 0.000000 16 C 5.027077 5.030178 3.891594 2.589792 1.477062 17 C 5.737467 5.718895 4.986135 3.826822 2.449091 18 C 6.304443 5.854481 5.307239 4.375572 2.812551 19 C 5.799487 4.950669 4.520050 3.903511 2.440595 20 C 4.869298 3.899448 3.187471 2.689088 1.467800 21 C 5.471856 4.787245 2.599107 1.467586 1.586037 22 C 6.607363 6.172970 3.887437 2.619800 2.679883 23 C 8.505729 8.405346 6.089172 4.793031 4.887760 24 C 8.792852 8.376994 6.049968 4.835028 4.714248 25 C 10.190600 9.648024 7.335081 6.190037 5.939857 26 C 11.280837 10.866056 8.499036 7.333470 7.180817 27 C 12.570754 12.058854 9.709661 8.584826 8.346726 28 C 12.874731 12.167448 9.904957 8.852590 8.465662 29 C 11.940608 11.100738 8.933438 7.939700 7.450661 30 C 10.577308 9.797468 7.604969 6.570281 6.121349 31 C 14.269988 13.503935 11.266833 10.247655 9.819888 32 H 1.080236 3.137226 4.463162 4.871249 5.415293 33 H 3.151148 1.079553 2.875935 4.062153 4.426017 34 H 5.111403 5.455359 4.160071 2.758439 2.217991 35 H 7.357922 6.902332 6.352155 5.383923 3.811580 36 H 5.944012 4.883075 2.756834 2.175855 2.211829 37 H 9.280393 9.329734 7.031204 5.733946 5.865828 38 H 11.216999 10.979262 8.583649 7.387448 7.379614 39 H 13.424739 12.994869 10.614519 9.476350 9.296449 40 H 12.362275 11.380561 9.328221 8.420022 7.829800 41 H 9.898655 8.991804 6.910734 5.949467 5.391932 42 H 4.146412 2.666621 1.086123 2.177527 2.913917 43 H 3.904323 3.175803 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728369 2.347078 1.338354 0.000000 21 C 2.639228 3.739881 4.070972 3.655338 2.644567 22 C 3.098715 4.144590 4.660776 4.595732 3.858132 23 C 4.749016 5.604991 6.334501 6.635172 6.124398 24 C 4.811412 5.542684 5.966624 6.145834 5.721626 25 C 6.043979 6.588955 6.820194 7.023086 6.761759 26 C 7.161147 7.706995 8.047632 8.346262 8.090305 27 C 8.347446 8.780950 8.986888 9.287730 9.134584 28 C 8.575621 8.889880 8.868657 9.090899 9.046430 29 C 7.677655 7.950300 7.780288 7.900472 7.887835 30 C 6.370781 6.749042 6.679558 6.776635 6.657972 31 C 9.930882 10.168275 10.061481 10.287623 10.318191 32 H 5.552582 6.185619 6.878978 6.532080 5.709924 33 H 5.514309 6.117228 6.007260 4.923601 3.922182 34 H 1.082048 2.112145 3.396917 3.863787 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478096 4.393595 4.389311 3.711919 2.709430 37 H 5.579439 6.380682 7.197264 7.603380 7.135737 38 H 7.264137 7.900862 8.421284 8.772877 8.435980 39 H 9.232944 9.676688 9.953523 10.304662 10.143021 40 H 8.135388 8.303583 7.946683 7.991653 8.076177 41 H 5.778339 6.116291 5.891989 5.864653 5.767124 42 H 4.308444 5.250512 5.277288 4.279119 2.972930 43 H 4.677027 5.874028 6.294268 5.557453 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093737 4.721155 3.028610 2.508383 1.400587 27 C 7.279504 5.973871 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794514 29 C 6.492413 5.521795 4.950472 3.765377 2.422025 30 C 5.132769 4.136952 3.768392 2.486258 1.400036 31 C 8.829586 7.727410 6.620470 5.705550 4.229765 32 H 6.297053 7.320486 9.048922 9.455298 10.881073 33 H 5.004232 6.457187 8.793356 8.604236 9.780479 34 H 2.955123 3.066158 4.302767 4.668357 5.993454 35 H 4.916759 5.316840 6.744173 6.290543 6.954597 36 H 1.085129 2.129933 4.480062 3.913367 4.952053 37 H 4.931858 3.482862 1.080094 2.211295 2.943436 38 H 6.288320 4.840451 2.737642 2.738092 2.162679 39 H 8.220296 6.865257 5.071065 4.653253 3.404501 40 H 6.953421 6.157558 5.889797 4.632796 3.404733 41 H 4.484230 3.744111 4.035091 2.678957 2.147580 42 H 2.758804 4.154202 6.486343 6.218791 7.371937 43 H 3.081958 4.118639 6.094782 6.157262 7.448081 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454240 3.720514 32 H 11.914074 13.229639 13.601022 12.716251 11.343648 33 H 11.051742 12.176304 12.170671 11.035414 9.787368 34 H 6.966155 8.225461 8.627766 7.874587 6.549026 35 H 8.135640 8.954004 8.743248 7.664296 6.696469 36 H 6.254276 7.324229 7.326278 6.256816 4.969228 37 H 2.922787 4.252807 5.282606 5.303618 4.304193 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392273 2.144589 1.083313 42 H 8.612766 9.734910 9.782068 8.715181 7.447375 43 H 8.515120 9.743147 10.027322 9.145511 7.828104 31 32 33 34 35 31 C 0.000000 32 H 15.008783 0.000000 33 H 13.459405 4.166778 0.000000 34 H 10.014516 5.505065 6.080285 0.000000 35 H 9.845755 7.895450 7.002110 4.191046 0.000000 36 H 8.644327 6.866968 4.866059 3.964627 5.170745 37 H 6.622291 9.745367 9.771667 5.007320 7.547356 38 H 4.583019 11.782022 11.258137 6.909659 8.579256 39 H 2.675574 14.046866 13.148579 9.030534 9.907973 40 H 2.676266 13.178804 11.221696 8.456157 7.752750 41 H 4.596074 10.709189 8.915574 6.112051 5.939358 42 H 11.090693 5.195540 2.573253 4.784618 6.269206 43 H 11.391892 4.810912 3.530581 4.754606 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591055 2.279941 0.000000 39 H 8.313209 4.706317 2.453944 0.000000 40 H 6.588365 6.321218 4.956457 4.302971 0.000000 41 H 4.192248 4.776103 4.296115 4.955309 2.475528 42 H 2.492070 7.491974 8.824309 10.689310 8.994942 43 H 3.226171 6.971182 8.516674 10.593766 9.603689 41 42 43 41 H 0.000000 42 H 6.655152 0.000000 43 H 7.230186 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257172 0.0643487 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7248333538 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6906896988 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000026 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2127. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2242 2159. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2127. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2248 2157. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001288 -0.000000233 -0.000000203 2 9 -0.000000102 -0.000001686 0.000000032 3 9 -0.000001228 0.000001099 0.000000075 4 8 0.000001216 0.000000689 -0.000000009 5 1 0.000001314 0.000000876 -0.000000089 6 7 -0.000000045 0.000002111 0.000000113 7 7 0.000000853 0.000001462 -0.000000061 8 7 0.000000035 0.000001781 0.000000023 9 7 -0.000000060 -0.000000189 0.000000006 10 7 -0.000001160 -0.000002009 -0.000000211 11 6 0.000000804 0.000001658 0.000000053 12 6 0.000000366 0.000001875 0.000000002 13 6 0.000000216 0.000001742 -0.000000015 14 6 0.000000233 0.000000610 -0.000000211 15 6 0.000000067 0.000000488 0.000000155 16 6 -0.000000056 -0.000000567 -0.000000062 17 6 -0.000000660 -0.000001121 -0.000000004 18 6 -0.000001030 -0.000000791 0.000000140 19 6 -0.000001461 -0.000000487 0.000000188 20 6 -0.000001148 0.000000713 -0.000000127 21 6 -0.000000059 0.000000598 -0.000000023 22 6 0.000000558 0.000000000 0.000000098 23 6 0.000001441 -0.000000674 -0.000000004 24 6 0.000000298 -0.000000552 -0.000000041 25 6 0.000000182 -0.000000833 -0.000000021 26 6 0.000000727 -0.000001120 -0.000000176 27 6 0.000000286 -0.000001701 -0.000000150 28 6 -0.000000513 -0.000001541 -0.000000214 29 6 -0.000000912 -0.000001007 -0.000000181 30 6 -0.000000692 -0.000000957 -0.000000029 31 6 -0.000000995 -0.000001404 0.000000803 32 1 0.000001089 0.000001471 -0.000000100 33 1 -0.000000618 0.000002437 0.000000087 34 1 0.000000621 -0.000000751 -0.000000040 35 1 -0.000001697 -0.000001362 0.000000134 36 1 -0.000000366 0.000000929 0.000000097 37 1 0.000001609 -0.000001067 -0.000000144 38 1 0.000001231 -0.000001318 -0.000000117 39 1 0.000000606 -0.000001766 -0.000000004 40 1 -0.000001676 -0.000000933 0.000000144 41 1 -0.000001042 -0.000000518 0.000000063 42 1 -0.000000301 0.000002016 0.000000065 43 1 0.000000781 0.000002034 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002437 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 0.000000572 RMS 0.000000127 Search for a local minimum. Step number 201 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= -2.64D-11 DEPred=-1.62D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-3.76741049D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19599 0.80401 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 0.00000 3.23951 R3 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 -0.00000 0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 -0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 -0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 -0.00000 0.00000 2.05248 R20 2.06517 0.00000 0.00000 -0.00000 0.00000 2.06517 R21 2.97855 0.00000 -0.00000 0.00000 -0.00000 2.97854 R22 2.77333 0.00000 0.00000 -0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 -0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 0.00000 0.00000 -0.00000 0.00000 2.05060 R34 2.58414 -0.00000 -0.00000 0.00000 -0.00000 2.58413 R35 2.04108 0.00000 0.00000 -0.00000 0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 -0.00000 0.00000 2.04898 R41 2.64522 0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 -0.00000 0.00000 2.04832 R43 2.64400 0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 -0.00000 0.00000 2.04856 R47 2.04716 -0.00000 0.00000 -0.00000 0.00000 2.04716 A1 1.55417 -0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 -0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 -0.00000 0.00000 1.91029 A6 2.09533 0.00000 0.00000 -0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 0.00000 -0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 0.00000 -0.00000 0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 -0.00000 0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 0.00000 -0.00000 1.92621 A13 2.21286 0.00000 -0.00000 0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 -0.00000 0.00000 2.14411 A15 1.92439 -0.00000 -0.00000 0.00000 0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 -0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 -0.00000 0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 0.00000 1.90564 A21 1.97542 -0.00000 -0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 -0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 0.00000 -0.00000 -0.00000 -0.00000 2.11435 A25 2.11269 0.00000 -0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 -0.00000 0.00000 2.02454 A27 2.16552 0.00000 -0.00000 0.00000 0.00000 2.16552 A28 1.95272 0.00000 -0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 0.00000 -0.00000 2.07616 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 -0.00000 -0.00000 0.00000 0.00000 2.09810 A32 2.08312 0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 -0.00000 0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 -0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 -0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00000 2.11886 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 -0.00000 -0.00000 0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 -0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 -0.00000 0.00000 2.09550 A52 1.93177 0.00000 -0.00000 0.00000 -0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 -0.00000 0.00000 2.08788 A60 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A61 2.10750 0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 -0.00000 0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 0.00000 2.08860 A65 2.09908 0.00000 0.00000 -0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 -0.00000 0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 0.00000 -0.00000 0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 -0.00000 0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 0.00000 -0.00000 0.00000 2.09559 A76 3.14155 0.00000 -0.00000 0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 0.00000 -0.00000 0.00000 3.13245 D3 -0.00769 0.00000 0.00000 -0.00000 0.00000 -0.00769 D4 3.12292 -0.00000 -0.00000 0.00000 -0.00000 3.12291 D5 -0.84933 0.00000 -0.00001 0.00000 -0.00001 -0.84934 D6 1.68033 0.00000 -0.00001 0.00000 -0.00001 1.68032 D7 2.90251 -0.00000 -0.00001 0.00000 -0.00001 2.90251 D8 -0.00796 0.00000 0.00000 -0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 -0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 -0.00000 0.00000 3.11802 D14 0.00550 0.00000 0.00000 -0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 -0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 -0.00000 0.00000 -0.00421 D17 3.13527 0.00000 -0.00000 0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 -0.00001 0.00000 -0.00001 0.01966 D20 -0.84167 0.00000 0.00002 -0.00000 0.00001 -0.84166 D21 -2.99533 0.00000 0.00002 -0.00000 0.00001 -2.99531 D22 1.21492 0.00000 0.00002 -0.00000 0.00001 1.21493 D23 2.27160 0.00000 0.00002 -0.00001 0.00002 2.27162 D24 0.11795 0.00000 0.00003 -0.00001 0.00002 0.11797 D25 -1.95500 0.00000 0.00002 -0.00001 0.00002 -1.95498 D26 -0.00365 0.00000 0.00000 -0.00000 0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 0.00000 -0.00000 -3.13043 D28 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 -0.00000 0.00000 -3.13482 D30 1.17678 0.00000 0.00000 -0.00000 0.00000 1.17678 D31 -1.31005 0.00000 0.00000 -0.00000 -0.00000 -1.31005 D32 -2.61581 0.00000 0.00000 -0.00000 0.00000 -2.61581 D33 -2.99542 0.00000 0.00000 -0.00000 -0.00000 -2.99542 D34 0.80094 0.00000 0.00000 -0.00000 -0.00000 0.80093 D35 -0.50482 0.00000 0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89807 0.00000 0.00000 -0.00000 0.00000 -0.89807 D37 2.89829 0.00000 0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 0.00000 0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 0.00000 0.00000 -0.00000 0.00000 -0.03306 D40 -2.58385 0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 -0.00000 0.00000 0.00000 0.00000 2.44362 D42 -0.10716 -0.00000 0.00000 0.00000 0.00001 -0.10716 D43 0.08074 0.00000 -0.00000 0.00000 -0.00000 0.08074 D44 2.67714 0.00000 -0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 0.00000 -0.00000 -2.39860 D46 0.19780 0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 -0.00000 -0.00000 0.00000 -0.00000 -2.87880 D48 0.27920 -0.00000 -0.00000 -0.00000 -0.00000 0.27920 D49 -0.25760 -0.00000 -0.00000 -0.00000 -0.00000 -0.25760 D50 2.90040 0.00000 -0.00000 -0.00000 -0.00000 2.90039 D51 2.30480 -0.00000 -0.00000 0.00000 -0.00000 2.30480 D52 -0.82038 0.00000 -0.00000 -0.00000 -0.00000 -0.82039 D53 0.02713 -0.00000 0.00001 0.00000 0.00001 0.02713 D54 3.06911 -0.00000 0.00000 -0.00000 0.00000 3.06912 D55 -2.54457 0.00000 0.00001 0.00000 0.00001 -2.54456 D56 0.49742 0.00000 0.00000 0.00000 0.00000 0.49742 D57 1.18261 0.00000 0.00001 0.00000 0.00001 1.18261 D58 -2.05859 0.00000 0.00001 0.00000 0.00001 -2.05859 D59 -0.23421 0.00000 0.00000 -0.00000 0.00000 -0.23421 D60 -2.57215 0.00000 0.00000 -0.00000 0.00000 -2.57214 D61 2.28111 0.00000 0.00000 -0.00000 0.00000 2.28111 D62 -0.05683 0.00000 0.00000 -0.00000 0.00000 -0.05683 D63 3.12939 0.00000 0.00000 -0.00000 0.00000 3.12940 D64 -0.20668 0.00000 0.00000 -0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 -0.00000 0.00000 -0.00000 2.91833 D67 -2.84724 0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46482 -0.00000 0.00000 0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 -0.00000 -0.00000 2.70798 D73 2.79024 0.00000 -0.00000 -0.00000 -0.00000 2.79024 D74 -0.24871 0.00000 -0.00000 0.00000 -0.00000 -0.24872 D75 -0.05479 0.00000 0.00001 0.00000 0.00001 -0.05478 D76 3.07013 0.00000 0.00002 -0.00000 0.00002 3.07015 D77 1.28102 0.00000 0.00001 0.00000 0.00001 1.28103 D78 -1.87724 0.00000 0.00001 -0.00000 0.00001 -1.87723 D79 -2.67223 0.00000 0.00001 0.00000 0.00001 -2.67222 D80 0.45270 0.00000 0.00001 0.00000 0.00002 0.45271 D81 0.00751 -0.00000 -0.00000 0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 -0.00001 0.00000 -0.00000 3.13898 D83 -3.12192 0.00000 0.00000 -0.00000 0.00000 -3.12192 D84 0.00956 -0.00000 -0.00000 0.00000 0.00000 0.00956 D85 -2.95258 0.00000 0.00000 0.00000 0.00001 -2.95257 D86 0.18958 0.00000 0.00001 0.00000 0.00001 0.18959 D87 0.19955 0.00000 0.00001 0.00000 0.00001 0.19956 D88 -2.94147 0.00000 0.00001 0.00000 0.00001 -2.94146 D89 -3.13207 0.00000 0.00000 -0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 -0.00000 0.00000 0.02179 D91 0.00896 0.00000 0.00000 -0.00000 0.00000 0.00896 D92 -3.12037 -0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 0.00000 -0.00000 -0.00437 D105 0.00335 0.00000 0.00000 -0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 -0.00000 0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D108 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D109 0.00090 0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.211790D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721815 5.243761 7.310626 2 9 0 -1.084181 8.017430 3.886610 3 9 0 3.937969 9.708412 4.055846 4 8 0 3.114105 5.633789 4.849461 5 1 0 3.284141 5.418553 3.910717 6 7 0 5.213044 7.482206 0.928336 7 7 0 4.354755 6.046544 2.436328 8 7 0 4.959647 7.083871 3.063283 9 7 0 2.065435 7.505616 8.473206 10 7 0 -0.534377 9.408730 15.376994 11 6 0 4.530783 6.334522 1.159225 12 6 0 5.460310 7.926981 2.149616 13 6 0 4.959979 7.156853 4.514391 14 6 0 3.561067 6.918542 5.052947 15 6 0 2.448742 8.030802 4.953221 16 6 0 1.090566 7.559623 4.614013 17 6 0 0.150180 8.435685 4.211110 18 6 0 0.392176 9.854498 4.357306 19 6 0 1.681680 10.263474 4.334118 20 6 0 2.691147 9.395233 4.469479 21 6 0 3.116205 7.540177 6.305735 22 6 0 2.334988 6.873593 7.367697 23 6 0 1.062606 5.467376 8.877206 24 6 0 1.343724 6.721202 9.345027 25 6 0 0.941891 7.282064 10.649762 26 6 0 0.408164 6.470608 11.658880 27 6 0 0.024712 7.012445 12.875008 28 6 0 0.177389 8.385447 13.100761 29 6 0 0.716129 9.205948 12.103690 30 6 0 1.093979 8.652878 10.890255 31 6 0 -0.216173 8.951380 14.359639 32 1 0 4.154077 5.693297 0.375751 33 1 0 5.983946 8.833289 2.413903 34 1 0 0.855416 6.507556 4.707213 35 1 0 -0.445387 10.491016 4.637780 36 1 0 3.761033 8.313038 6.711182 37 1 0 0.503669 4.675706 9.354125 38 1 0 0.298293 5.402918 11.505201 39 1 0 -0.386252 6.376966 13.651005 40 1 0 0.835017 10.268811 12.280752 41 1 0 1.511576 9.282068 10.113531 42 1 0 5.357478 8.124363 4.806932 43 1 0 5.603534 6.368723 4.913129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224053 0.000000 3 F 5.952985 5.301892 0.000000 4 O 2.854457 4.922848 4.232154 0.000000 5 H 3.745770 5.083009 4.341825 0.977998 0.000000 6 N 7.611369 6.978030 4.045137 4.816369 4.107788 7 N 5.597822 5.964037 4.025646 2.744593 1.927280 8 N 5.648848 6.170677 2.986172 2.949439 2.509731 9 N 2.566253 5.587388 5.279371 4.211291 5.163079 10 N 9.354340 11.587361 12.176209 11.763952 12.727062 11 C 6.849802 6.465186 4.486087 4.014455 3.156553 12 C 6.914625 6.771684 3.020717 4.248831 3.758909 13 C 4.686636 6.137311 2.786615 2.416453 2.488883 14 C 3.359293 4.913881 2.986577 1.375416 1.905609 15 C 3.722012 3.690445 2.416082 2.489808 2.934033 16 C 3.610182 2.338424 3.610616 2.803388 3.144929 17 C 4.718624 1.343088 3.998911 4.128313 4.360623 18 C 5.634619 2.403332 3.561582 5.046335 5.314180 19 C 5.835986 3.590957 2.340164 4.873541 5.120587 20 C 5.123127 4.060934 1.350458 3.804173 4.059290 21 C 2.868389 4.870645 3.230872 2.398969 3.203998 22 C 1.742294 5.011691 4.644793 2.913014 3.868946 23 C 1.714274 6.001459 7.035596 4.523171 5.440921 24 C 2.542552 6.113039 6.605223 4.952457 5.915559 25 C 3.989084 7.098307 7.638283 6.409276 7.373841 26 C 4.705120 8.063990 8.986046 7.374997 8.331392 27 C 6.080358 9.112131 10.017955 8.709446 9.670723 28 C 6.766173 9.307393 9.884466 9.180407 10.144519 29 C 6.299508 8.495534 8.683347 8.434124 9.384235 30 C 4.982972 7.362012 7.477404 7.048901 7.998226 31 C 8.197001 10.550357 11.135445 10.608517 11.572080 32 H 7.362776 6.720646 5.450776 4.593383 3.650788 33 H 7.418110 7.265873 2.765473 4.940114 4.603240 34 H 3.020857 2.591360 4.491313 2.425980 2.778315 35 H 6.274914 2.662883 4.490538 6.025566 6.337813 36 H 3.733390 5.616199 3.004860 3.326093 4.055622 37 H 2.445906 6.601675 8.074299 5.293798 6.157397 38 H 4.432404 8.172505 9.342237 7.230559 8.160375 39 H 6.777058 9.925807 11.039225 9.501158 10.452921 40 H 7.123180 8.900205 8.808599 9.049959 9.979013 41 H 4.920203 6.863805 6.539472 6.602157 7.519551 42 H 5.271090 6.507950 2.255737 3.352237 3.524676 43 H 4.699071 6.964015 3.829172 2.596427 2.699488 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175148 6.619198 6.149927 0.000000 10 N 15.668697 14.236178 13.682717 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806646 15.402973 12 C 1.323061 2.200113 1.340256 7.189612 14.597787 13 C 3.609666 2.432576 1.452942 4.916527 12.379623 14 C 4.478746 2.870021 2.437647 3.778854 11.382427 15 C 4.913454 3.728930 3.282254 3.579530 10.929443 16 C 5.530374 4.205550 4.195342 3.980786 11.040897 17 C 6.108872 5.151340 5.126000 4.764315 11.229088 18 C 6.373882 5.821744 5.496604 5.025701 11.067553 19 C 5.639622 5.341296 4.740249 4.988497 11.295425 20 C 4.749666 4.256173 3.530704 4.471241 11.374449 21 C 5.772046 4.328655 3.757657 2.408992 9.955199 22 C 7.079476 5.392761 5.045892 1.301639 8.877445 23 C 9.190768 7.256624 7.183432 2.307229 7.767359 24 C 9.294700 7.566479 7.257185 1.377042 6.865472 25 C 10.620213 8.979680 8.586985 2.459618 5.389694 26 C 11.800626 10.040462 9.745583 3.737153 4.831700 27 C 13.033128 11.342322 10.983106 4.876846 3.509231 28 C 13.203847 11.689781 11.194420 5.074749 2.595180 29 C 12.168897 10.801821 10.209780 4.229914 3.509901 30 C 10.843293 9.428389 8.869423 2.846412 4.832565 31 C 14.561413 13.095679 12.565204 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556618 16.150026 33 H 2.150959 3.228113 2.128696 7.337070 14.521068 34 H 5.849682 4.197002 4.458627 4.079580 11.144172 35 H 7.404779 6.902253 6.580431 5.470588 10.793979 36 H 6.019960 4.874821 4.031711 2.575211 9.733827 37 H 10.052292 8.035296 8.076490 3.350152 7.730072 38 H 11.846868 9.955581 9.788759 4.091103 5.632997 39 H 13.944174 12.180120 11.881844 5.839026 3.491787 40 H 12.482373 11.275140 10.588585 4.862775 3.493093 41 H 10.065197 8.802939 8.150292 2.480566 5.648540 42 H 3.934049 3.307953 2.069108 4.966081 12.169214 43 H 4.155827 2.792452 2.085175 5.146340 12.506322 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054936 3.612950 1.517824 0.000000 15 C 4.648298 4.115887 2.694935 1.576178 0.000000 16 C 5.027080 5.030196 3.891595 2.589792 1.477063 17 C 5.737471 5.718918 4.986137 3.826822 2.449091 18 C 6.304445 5.854503 5.307240 4.375572 2.812551 19 C 5.799483 4.950686 4.520049 3.903509 2.440594 20 C 4.869290 3.899460 3.187469 2.689088 1.467800 21 C 5.471855 4.787251 2.599106 1.467586 1.586037 22 C 6.607362 6.172976 3.887437 2.619801 2.679882 23 C 8.505730 8.405351 6.089171 4.793031 4.887758 24 C 8.792851 8.377000 6.049970 4.835029 4.714242 25 C 10.190598 9.648032 7.335086 6.190038 5.939847 26 C 11.280837 10.866062 8.499040 7.333471 7.180810 27 C 12.570753 12.058861 9.709667 8.584827 8.346716 28 C 12.874727 12.167457 9.904966 8.852592 8.465649 29 C 11.940603 11.100748 8.933449 7.939702 7.450645 30 C 10.577304 9.797477 7.604978 6.570282 6.121334 31 C 14.269985 13.503944 11.266844 10.247657 9.819874 32 H 1.080236 3.137226 4.463162 4.871248 5.415287 33 H 3.151148 1.079554 2.875934 4.062161 4.426036 34 H 5.111407 5.455375 4.160072 2.758439 2.217991 35 H 7.357925 6.902354 6.352154 5.383922 3.811580 36 H 5.944011 4.883079 2.756833 2.175855 2.211829 37 H 9.280394 9.329739 7.031203 5.733945 5.865827 38 H 11.217000 10.979266 8.583649 7.387448 7.379610 39 H 13.424739 12.994876 10.614525 9.476351 9.296441 40 H 12.362268 11.380572 9.328234 8.420024 7.829782 41 H 9.898649 8.991813 6.910745 5.949469 5.391915 42 H 4.146411 2.666620 1.086123 2.177527 2.913915 43 H 3.904325 3.175796 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781828 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338353 0.000000 21 C 2.639226 3.739878 4.070969 3.655336 2.644568 22 C 3.098709 4.144582 4.660769 4.595727 3.858132 23 C 4.749010 5.604983 6.334493 6.635169 6.124399 24 C 4.811396 5.542662 5.966603 6.145822 5.721623 25 C 6.043957 6.588922 6.820161 7.023066 6.761751 26 C 7.161130 7.706969 8.047605 8.346246 8.090299 27 C 8.347424 8.780916 8.986853 9.287709 9.134576 28 C 8.575591 8.889834 8.868609 9.090869 9.046417 29 C 7.677620 7.950247 7.780233 7.900437 7.887820 30 C 6.370748 6.748993 6.679509 6.776603 6.657958 31 C 9.930850 10.168225 10.061429 10.287590 10.318177 32 H 5.552580 6.185618 6.878974 6.532070 5.709913 33 H 5.514334 6.117260 6.007294 4.923631 3.922205 34 H 1.082048 2.112145 3.396917 3.863785 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478095 4.393593 4.389308 3.711919 2.709434 37 H 5.579434 6.380674 7.197257 7.603377 7.135738 38 H 7.264127 7.900846 8.421269 8.772867 8.435977 39 H 9.232925 9.676658 9.953493 10.304644 10.143015 40 H 8.135348 8.303522 7.946619 7.991612 8.076159 41 H 5.778301 6.116236 5.891932 5.864615 5.767107 42 H 4.308444 5.250513 5.277287 4.279117 2.972929 43 H 4.677028 5.874030 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539610 1.475930 0.000000 26 C 6.093737 4.721155 3.028610 2.508383 1.400587 27 C 7.279504 5.973871 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209334 4.270314 2.794514 29 C 6.492414 5.521795 4.950471 3.765377 2.422025 30 C 5.132770 4.136953 3.768391 2.486258 1.400036 31 C 8.829587 7.727411 6.620470 5.705550 4.229765 32 H 6.297051 7.320484 9.048921 9.455294 10.881067 33 H 5.004241 6.457196 8.793364 8.604247 9.780490 34 H 2.955121 3.066152 4.302760 4.668341 5.993432 35 H 4.916753 5.316830 6.744163 6.290516 6.954556 36 H 1.085129 2.129934 4.480062 3.913370 4.952058 37 H 4.931858 3.482862 1.080094 2.211295 2.943435 38 H 6.288319 4.840449 2.737642 2.738092 2.162679 39 H 8.220296 6.865257 5.071065 4.653253 3.404501 40 H 6.953423 6.157559 5.889796 4.632796 3.404734 41 H 4.484232 3.744111 4.035089 2.678957 2.147580 42 H 2.758802 4.154201 6.486343 6.218794 7.371943 43 H 3.081957 4.118639 6.094782 6.157268 7.448091 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914071 13.229635 13.601014 12.716240 11.343638 33 H 11.051752 12.176315 12.170686 11.035431 9.787383 34 H 6.966138 8.225439 8.627736 7.874553 6.548994 35 H 8.135606 8.953958 8.743186 7.664224 6.696405 36 H 6.254278 7.324233 7.326285 6.256826 4.969238 37 H 2.922788 4.252806 5.282605 5.303616 4.304191 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612770 9.734916 9.782079 8.715195 7.447387 43 H 8.515128 9.743159 10.027339 9.145531 7.828122 31 32 33 34 35 31 C 0.000000 32 H 15.008774 0.000000 33 H 13.459422 4.166778 0.000000 34 H 10.014484 5.505066 6.080306 0.000000 35 H 9.845687 7.895447 7.002143 4.191046 0.000000 36 H 8.644336 6.866965 4.866067 3.964626 5.170740 37 H 6.622290 9.745367 9.771674 5.007314 7.547347 38 H 4.583019 11.782022 11.258144 6.909649 8.579235 39 H 2.675574 14.046863 13.148590 9.030515 9.907933 40 H 2.676266 13.178791 11.221715 8.456119 7.752666 41 H 4.596074 10.709176 8.915592 6.112016 5.939286 42 H 11.090705 5.195539 2.573252 4.784618 6.269203 43 H 11.391912 4.810917 3.530571 4.754607 7.325200 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591053 2.279944 0.000000 39 H 8.313212 4.706317 2.453945 0.000000 40 H 6.588378 6.321215 4.956457 4.302970 0.000000 41 H 4.192262 4.776101 4.296115 4.955309 2.475528 42 H 2.492068 7.491973 8.824309 10.689315 8.994959 43 H 3.226169 6.971182 8.516676 10.593776 9.603713 41 42 43 41 H 0.000000 42 H 6.655166 0.000000 43 H 7.230207 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257182 0.0643489 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7255061377 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6913624680 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2278. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2140 1827. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2278. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1766 1274. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001322 -0.000000245 -0.000000139 2 9 -0.000000268 -0.000001750 -0.000000051 3 9 -0.000001160 0.000001183 0.000000128 4 8 0.000001161 0.000000681 -0.000000055 5 1 0.000001303 0.000000770 -0.000000106 6 7 0.000000064 0.000002040 0.000000028 7 7 0.000001017 0.000001398 -0.000000060 8 7 0.000000291 0.000001820 0.000000087 9 7 0.000000013 -0.000000159 -0.000000046 10 7 -0.000001107 -0.000001956 0.000000034 11 6 0.000000798 0.000001613 -0.000000057 12 6 -0.000000122 0.000002092 0.000000044 13 6 0.000000250 0.000001726 -0.000000004 14 6 0.000000355 0.000000859 -0.000000020 15 6 -0.000000327 0.000000277 -0.000000031 16 6 0.000000090 -0.000000501 0.000000020 17 6 -0.000000358 -0.000001015 0.000000069 18 6 -0.000001351 -0.000001009 0.000000079 19 6 -0.000001485 -0.000000004 0.000000091 20 6 -0.000000981 0.000000267 0.000000134 21 6 0.000000054 0.000000557 0.000000006 22 6 0.000000434 0.000000089 0.000000012 23 6 0.000001238 -0.000000733 -0.000000102 24 6 0.000000460 -0.000000558 -0.000000046 25 6 0.000000125 -0.000000873 -0.000000012 26 6 0.000000579 -0.000001194 -0.000000093 27 6 0.000000275 -0.000001503 -0.000000072 28 6 -0.000000505 -0.000001431 -0.000000028 29 6 -0.000000966 -0.000001086 0.000000054 30 6 -0.000000650 -0.000000810 0.000000048 31 6 -0.000000899 -0.000001663 0.000000117 32 1 0.000001182 0.000001434 -0.000000065 33 1 -0.000000694 0.000002430 0.000000098 34 1 0.000000646 -0.000000626 -0.000000057 35 1 -0.000001643 -0.000001380 0.000000073 36 1 -0.000000409 0.000000921 0.000000051 37 1 0.000001632 -0.000001072 -0.000000146 38 1 0.000001193 -0.000001287 -0.000000124 39 1 0.000000623 -0.000001772 -0.000000068 40 1 -0.000001598 -0.000001005 0.000000115 41 1 -0.000001015 -0.000000518 0.000000060 42 1 -0.000000293 0.000001935 0.000000058 43 1 0.000000730 0.000002059 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002430 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000037 Search for a local minimum. Step number 202 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= -1.77D-11 DEPred=-6.21D-11 R= 2.86D-01 Trust test= 2.86D-01 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-2.96421115D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81811 0.18189 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 0.00000 -0.00000 0.00000 3.29246 R2 3.23951 0.00000 -0.00000 0.00000 -0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 0.00000 -0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 -0.00000 0.00000 -0.00000 0.00000 2.56054 R8 2.50022 0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 0.00000 -0.00000 2.04135 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86827 -0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 0.00000 -0.00000 0.00000 0.00000 2.06517 R21 2.97854 -0.00000 0.00000 0.00000 0.00000 2.97855 R22 2.77334 -0.00000 -0.00000 -0.00000 -0.00000 2.77334 R23 2.79124 -0.00000 -0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58413 0.00000 0.00000 -0.00000 0.00000 2.58413 R35 2.04108 0.00000 -0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 -0.00000 0.00000 0.00000 2.61820 R40 2.04898 0.00000 -0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 -0.00000 0.00000 0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 -0.00000 0.00000 0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 0.00000 -0.00000 2.61922 R46 2.04856 0.00000 -0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 -0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 0.00000 0.00000 -0.00000 0.00000 1.94944 A9 2.00039 -0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 -0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 -0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 0.00000 -0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 -0.00000 0.00000 -0.00000 1.87555 A20 1.90564 0.00000 -0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 0.00000 -0.00000 0.00000 -0.00000 2.00475 A23 2.00804 0.00000 -0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 0.00000 -0.00000 -0.00000 2.11435 A25 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 -0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 -0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 0.00000 -0.00000 2.09336 A31 2.09810 0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 0.00000 -0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 -0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 0.00000 -0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 -0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 0.00000 0.00000 -0.00000 0.00000 2.12945 A47 1.92664 -0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 0.00000 0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 0.00000 0.00000 1.99233 A50 2.19525 0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 0.00000 -0.00000 0.00000 0.00000 2.10238 A54 2.24898 0.00000 0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 -0.00000 -0.00000 0.00000 0.00000 2.07705 A61 2.10750 0.00000 0.00000 -0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 -0.00000 0.00000 -0.00000 2.07312 A64 2.08860 0.00000 -0.00000 0.00000 -0.00000 2.08860 A65 2.09908 0.00000 -0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 -0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 -0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 -0.00000 0.00000 0.00000 2.09559 A76 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 0.00000 -0.00000 0.00000 3.12291 D5 -0.84934 0.00000 0.00000 0.00000 0.00000 -0.84934 D6 1.68032 -0.00000 0.00000 0.00000 0.00000 1.68032 D7 2.90251 0.00000 0.00000 0.00000 0.00000 2.90251 D8 -0.00796 0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 0.00000 -0.00000 0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 -0.00000 0.00000 -0.00074 D13 3.11802 0.00000 -0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 0.00000 -0.00000 0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01966 -0.00000 0.00000 0.00000 0.00000 0.01967 D20 -0.84166 -0.00000 -0.00000 -0.00001 -0.00001 -0.84167 D21 -2.99531 -0.00000 -0.00000 -0.00001 -0.00001 -2.99532 D22 1.21493 -0.00000 -0.00000 -0.00001 -0.00001 1.21492 D23 2.27162 -0.00000 -0.00000 -0.00001 -0.00001 2.27161 D24 0.11797 -0.00000 -0.00000 -0.00001 -0.00001 0.11796 D25 -1.95498 -0.00000 -0.00000 -0.00001 -0.00001 -1.95499 D26 -0.00365 0.00000 -0.00000 0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 0.00000 0.00000 -3.13043 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 -0.00000 -0.00000 -0.00000 1.17678 D31 -1.31005 -0.00000 0.00000 -0.00000 -0.00000 -1.31005 D32 -2.61581 -0.00000 -0.00000 -0.00000 -0.00000 -2.61581 D33 -2.99542 -0.00000 0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 -0.00000 0.00000 0.80093 D35 -0.50483 -0.00000 0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89807 -0.00000 -0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 -0.00000 0.00000 2.89829 D38 1.59253 -0.00000 0.00000 -0.00000 0.00000 1.59253 D39 -0.03306 -0.00000 -0.00000 0.00000 -0.00000 -0.03307 D40 -2.58384 -0.00000 -0.00000 0.00000 -0.00000 -2.58384 D41 2.44362 0.00000 -0.00000 -0.00000 -0.00000 2.44362 D42 -0.10716 0.00000 -0.00000 -0.00000 -0.00000 -0.10716 D43 0.08074 -0.00000 0.00000 -0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 0.00000 0.00000 0.00000 0.00000 -2.87880 D48 0.27920 0.00000 0.00000 0.00000 0.00000 0.27920 D49 -0.25760 0.00000 0.00000 0.00000 0.00000 -0.25760 D50 2.90039 -0.00000 0.00000 0.00000 0.00000 2.90040 D51 2.30480 0.00000 0.00000 0.00000 0.00000 2.30481 D52 -0.82039 0.00000 0.00000 0.00000 0.00000 -0.82038 D53 0.02713 0.00000 -0.00000 -0.00001 -0.00001 0.02713 D54 3.06912 -0.00000 -0.00000 -0.00000 -0.00000 3.06911 D55 -2.54456 -0.00000 -0.00000 -0.00000 -0.00001 -2.54457 D56 0.49742 -0.00000 -0.00000 -0.00000 -0.00000 0.49742 D57 1.18261 -0.00000 -0.00000 -0.00001 -0.00001 1.18261 D58 -2.05859 -0.00000 -0.00000 -0.00000 -0.00001 -2.05859 D59 -0.23421 -0.00000 -0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57214 -0.00000 -0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 -0.00000 0.00000 -0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 0.00000 0.00000 -0.05683 D63 3.12940 -0.00000 -0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 -0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 0.00000 -0.00000 -0.00000 -0.00000 -2.84724 D68 0.46482 0.00000 -0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00000 0.00000 2.70798 D73 2.79024 0.00000 0.00000 0.00000 0.00000 2.79024 D74 -0.24872 0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05478 -0.00000 -0.00000 0.00000 -0.00000 -0.05478 D76 3.07015 -0.00000 -0.00000 0.00000 -0.00000 3.07015 D77 1.28103 -0.00000 -0.00000 0.00000 -0.00000 1.28103 D78 -1.87723 -0.00000 -0.00000 0.00000 -0.00000 -1.87723 D79 -2.67222 -0.00000 -0.00000 0.00000 -0.00000 -2.67222 D80 0.45271 -0.00000 -0.00000 0.00000 -0.00000 0.45271 D81 0.00751 0.00000 0.00000 -0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12192 -0.00000 -0.00000 0.00000 0.00000 -3.12192 D84 0.00956 0.00000 -0.00000 0.00000 0.00000 0.00956 D85 -2.95257 0.00000 -0.00000 0.00001 0.00000 -2.95257 D86 0.18959 -0.00000 -0.00000 0.00000 0.00000 0.18959 D87 0.19956 -0.00000 -0.00000 0.00000 0.00000 0.19956 D88 -2.94146 -0.00000 -0.00000 0.00000 0.00000 -2.94146 D89 -3.13207 -0.00000 -0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 -0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 0.00000 -0.00000 0.00000 0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 -0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.318709D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721811 5.243763 7.310624 2 9 0 -1.084178 8.017431 3.886598 3 9 0 3.937973 9.708415 4.055857 4 8 0 3.114104 5.633791 4.849461 5 1 0 3.284144 5.418553 3.910718 6 7 0 5.213038 7.482206 0.928338 7 7 0 4.354763 6.046538 2.436331 8 7 0 4.959647 7.083870 3.063285 9 7 0 2.065432 7.505617 8.473206 10 7 0 -0.534366 9.408726 15.377001 11 6 0 4.530787 6.334517 1.159228 12 6 0 5.460302 7.926984 2.149617 13 6 0 4.959979 7.156852 4.514393 14 6 0 3.561066 6.918542 5.052949 15 6 0 2.448741 8.030804 4.953221 16 6 0 1.090566 7.559625 4.614010 17 6 0 0.150182 8.435686 4.211102 18 6 0 0.392178 9.854499 4.357295 19 6 0 1.681683 10.263477 4.334112 20 6 0 2.691148 9.395234 4.469480 21 6 0 3.116203 7.540178 6.305735 22 6 0 2.334985 6.873594 7.367697 23 6 0 1.062601 5.467378 8.877205 24 6 0 1.343720 6.721202 9.345027 25 6 0 0.941889 7.282064 10.649762 26 6 0 0.408166 6.470607 11.658882 27 6 0 0.024717 7.012443 12.875011 28 6 0 0.177393 8.385445 13.100763 29 6 0 0.716129 9.205948 12.103692 30 6 0 1.093976 8.652878 10.890256 31 6 0 -0.216166 8.951377 14.359643 32 1 0 4.154086 5.693288 0.375755 33 1 0 5.983930 8.833297 2.413903 34 1 0 0.855416 6.507558 4.707213 35 1 0 -0.445387 10.491018 4.637762 36 1 0 3.761031 8.313038 6.711183 37 1 0 0.503664 4.675708 9.354124 38 1 0 0.298296 5.402917 11.505202 39 1 0 -0.386245 6.376963 13.651009 40 1 0 0.835016 10.268811 12.280753 41 1 0 1.511570 9.282069 10.113531 42 1 0 5.357478 8.124363 4.806935 43 1 0 5.603532 6.368723 4.913131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224056 0.000000 3 F 5.952983 5.301894 0.000000 4 O 2.854457 4.922846 4.232154 0.000000 5 H 3.745771 5.083009 4.341828 0.977998 0.000000 6 N 7.611365 6.978016 4.045142 4.816365 4.107784 7 N 5.597823 5.964040 4.025657 2.744593 1.927280 8 N 5.648847 6.170673 2.986176 2.949438 2.509729 9 N 2.566253 5.587394 5.279365 4.211291 5.163080 10 N 9.354340 11.587379 12.176203 11.763952 12.727063 11 C 6.849801 6.465182 4.486098 4.014453 3.156551 12 C 6.914622 6.771669 3.020717 4.248828 3.758906 13 C 4.686636 6.137308 2.786615 2.416452 2.488882 14 C 3.359293 4.913880 2.986576 1.375416 1.905609 15 C 3.722012 3.690445 2.416082 2.489809 2.934036 16 C 3.610182 2.338424 3.610617 2.803387 3.144931 17 C 4.718626 1.343088 3.998912 4.128311 4.360624 18 C 5.634622 2.403332 3.561582 5.046334 5.314181 19 C 5.835989 3.590958 2.340164 4.873542 5.120589 20 C 5.123127 4.060934 1.350458 3.804174 4.059292 21 C 2.868389 4.870646 3.230868 2.398968 3.203998 22 C 1.742294 5.011695 4.644789 2.913013 3.868946 23 C 1.714274 6.001466 7.035592 4.523171 5.440921 24 C 2.542552 6.113047 6.605218 4.952457 5.915560 25 C 3.989084 7.098317 7.638278 6.409276 7.373842 26 C 4.705120 8.064003 8.986040 7.374996 8.331393 27 C 6.080358 9.112146 10.017949 8.709445 9.670723 28 C 6.766174 9.307408 9.884460 9.180406 10.144520 29 C 6.299508 8.495546 8.683340 8.434124 9.384235 30 C 4.982972 7.362022 7.477398 7.048901 7.998227 31 C 8.197001 10.550373 11.135439 10.608517 11.572081 32 H 7.362775 6.720645 5.450789 4.593382 3.650787 33 H 7.418106 7.265853 2.765463 4.940110 4.603236 34 H 3.020856 2.591360 4.491314 2.425979 2.778319 35 H 6.274921 2.662881 4.490537 6.025567 6.337815 36 H 3.733390 5.616201 3.004853 3.326092 4.055622 37 H 2.445906 6.601681 8.074295 5.293798 6.157398 38 H 4.432404 8.172517 9.342232 7.230558 8.160375 39 H 6.777058 9.925823 11.039220 9.501157 10.452921 40 H 7.123180 8.900217 8.808593 9.049959 9.979014 41 H 4.920203 6.863811 6.539466 6.602157 7.519552 42 H 5.271091 6.507948 2.255733 3.352236 3.524674 43 H 4.699072 6.964013 3.829171 2.596427 2.699485 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175146 6.619200 6.149926 0.000000 10 N 15.668695 14.236180 13.682716 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806646 15.402974 12 C 1.323061 2.200113 1.340256 7.189608 14.597783 13 C 3.609666 2.432576 1.452942 4.916527 12.379621 14 C 4.478744 2.870023 2.437647 3.778854 11.382426 15 C 4.913449 3.728937 3.282254 3.579531 10.929445 16 C 5.530366 4.205556 4.195340 3.980788 11.040903 17 C 6.108860 5.151344 5.125997 4.764320 11.229101 18 C 6.373870 5.821748 5.496601 5.025709 11.067570 19 C 5.639613 5.341302 4.740248 4.988502 11.295435 20 C 4.749662 4.256181 3.530704 4.471241 11.374451 21 C 5.772043 4.328658 3.757657 2.408992 9.955199 22 C 7.079473 5.392763 5.045892 1.301639 8.877445 23 C 9.190765 7.256626 7.183431 2.307229 7.767360 24 C 9.294698 7.566481 7.257185 1.377042 6.865472 25 C 10.620210 8.979682 8.586984 2.459618 5.389694 26 C 11.800623 10.040463 9.745581 3.737152 4.831700 27 C 13.033125 11.342324 10.983105 4.876846 3.509231 28 C 13.203845 11.689783 11.194419 5.074749 2.595180 29 C 12.168895 10.801823 10.209780 4.229914 3.509902 30 C 10.843291 9.428392 8.869423 2.846413 4.832565 31 C 14.561411 13.095681 12.565203 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556619 16.150029 33 H 2.150959 3.228113 2.128696 7.337065 14.521061 34 H 5.849676 4.197008 4.458626 4.079579 11.144175 35 H 7.404765 6.902256 6.580427 5.470600 10.794004 36 H 6.019959 4.874823 4.031711 2.575211 9.733826 37 H 10.052289 8.035297 8.076489 3.350152 7.730072 38 H 11.846865 9.955581 9.788757 4.091102 5.632997 39 H 13.944171 12.180120 11.881842 5.839026 3.491787 40 H 12.482371 11.275143 10.588586 4.862775 3.493093 41 H 10.065195 8.802943 8.150293 2.480566 5.648541 42 H 3.934049 3.307953 2.069108 4.966081 12.169212 43 H 4.155828 2.792448 2.085175 5.146340 12.506318 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054936 3.612947 1.517824 0.000000 15 C 4.648300 4.115881 2.694935 1.576178 0.000000 16 C 5.027080 5.030187 3.891594 2.589792 1.477062 17 C 5.737469 5.718904 4.986135 3.826821 2.449091 18 C 6.304442 5.854489 5.307239 4.375572 2.812551 19 C 5.799484 4.950675 4.520049 3.903511 2.440595 20 C 4.869294 3.899453 3.187470 2.689088 1.467800 21 C 5.471856 4.787247 2.599106 1.467586 1.586037 22 C 6.607362 6.172973 3.887437 2.619800 2.679882 23 C 8.505729 8.405348 6.089171 4.793031 4.887759 24 C 8.792851 8.376997 6.049970 4.835028 4.714243 25 C 10.190598 9.648028 7.335085 6.190037 5.939848 26 C 11.280836 10.866058 8.499038 7.333470 7.180811 27 C 12.570753 12.058857 9.709665 8.584826 8.346718 28 C 12.874728 12.167453 9.904965 8.852591 8.465650 29 C 11.940604 11.100744 8.933449 7.939702 7.450647 30 C 10.577305 9.797473 7.604978 6.570282 6.121335 31 C 14.269986 13.503941 11.266843 10.247657 9.819876 32 H 1.080236 3.137226 4.463162 4.871249 5.415292 33 H 3.151148 1.079554 2.875935 4.062157 4.426025 34 H 5.111408 5.455368 4.160072 2.758439 2.217991 35 H 7.357921 6.902340 6.352154 5.383923 3.811580 36 H 5.944012 4.883077 2.756833 2.175855 2.211829 37 H 9.280393 9.329736 7.031203 5.733945 5.865828 38 H 11.216998 10.979262 8.583647 7.387447 7.379611 39 H 13.424738 12.994871 10.614522 9.476350 9.296442 40 H 12.362270 11.380569 9.328234 8.420024 7.829784 41 H 9.898650 8.991811 6.910746 5.949469 5.391915 42 H 4.146412 2.666621 1.086123 2.177527 2.913916 43 H 3.904324 3.175800 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639226 3.739880 4.070972 3.655339 2.644568 22 C 3.098710 4.144585 4.660774 4.595732 3.858132 23 C 4.749012 5.604988 6.334500 6.635173 6.124399 24 C 4.811398 5.542668 5.966611 6.145827 5.721623 25 C 6.043960 6.588930 6.820172 7.023073 6.761752 26 C 7.161134 7.706979 8.047618 8.346254 8.090300 27 C 8.347429 8.780927 8.986868 9.287718 9.134577 28 C 8.575596 8.889845 8.868624 9.090878 9.046419 29 C 7.677624 7.950256 7.780246 7.900445 7.887821 30 C 6.370751 6.749001 6.679520 6.776610 6.657959 31 C 9.930855 10.168237 10.061445 10.287600 10.318179 32 H 5.552583 6.185619 6.878975 6.532075 5.709919 33 H 5.514320 6.117241 6.007272 4.923612 3.922191 34 H 1.082048 2.112145 3.396917 3.863787 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478095 4.393595 4.389312 3.711922 2.709433 37 H 5.579436 6.380679 7.197264 7.603381 7.135739 38 H 7.264132 7.900856 8.421281 8.772875 8.435978 39 H 9.232930 9.676670 9.953508 10.304653 10.143016 40 H 8.135351 8.303531 7.946631 7.991619 8.076160 41 H 5.778303 6.116241 5.891940 5.864621 5.767107 42 H 4.308443 5.250511 5.277286 4.279117 2.972928 43 H 4.677027 5.874029 6.294268 5.557453 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539610 1.475930 0.000000 26 C 6.093736 4.721154 3.028610 2.508383 1.400587 27 C 7.279503 5.973870 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209334 4.270314 2.794514 29 C 6.492414 5.521795 4.950471 3.765377 2.422025 30 C 5.132770 4.136953 3.768391 2.486258 1.400036 31 C 8.829587 7.727411 6.620470 5.705550 4.229765 32 H 6.297053 7.320485 9.048921 9.455295 10.881069 33 H 5.004236 6.457191 8.793359 8.604241 9.780485 34 H 2.955120 3.066151 4.302759 4.668341 5.993433 35 H 4.916759 5.316839 6.744173 6.290529 6.954572 36 H 1.085129 2.129934 4.480062 3.913370 4.952058 37 H 4.931858 3.482862 1.080094 2.211295 2.943435 38 H 6.288318 4.840449 2.737643 2.738092 2.162679 39 H 8.220295 6.865256 5.071065 4.653253 3.404501 40 H 6.953423 6.157559 5.889796 4.632796 3.404734 41 H 4.484232 3.744112 4.035089 2.678957 2.147580 42 H 2.758802 4.154202 6.486343 6.218794 7.371942 43 H 3.081957 4.118639 6.094781 6.157267 7.448090 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914071 13.229636 13.601016 12.716243 11.343641 33 H 11.051746 12.176309 12.170679 11.035425 9.787378 34 H 6.966140 8.225442 8.627738 7.874554 6.548995 35 H 8.135625 8.953980 8.743208 7.664244 6.696423 36 H 6.254277 7.324231 7.326284 6.256826 4.969238 37 H 2.922788 4.252807 5.282605 5.303616 4.304190 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612769 9.734915 9.782078 8.715194 7.447387 43 H 8.515126 9.743156 10.027337 9.145530 7.828121 31 32 33 34 35 31 C 0.000000 32 H 15.008777 0.000000 33 H 13.459415 4.166778 0.000000 34 H 10.014487 5.505069 6.080295 0.000000 35 H 9.845711 7.895446 7.002122 4.191046 0.000000 36 H 8.644335 6.866967 4.866063 3.964625 5.170747 37 H 6.622290 9.745366 9.771670 5.007314 7.547358 38 H 4.583020 11.782022 11.258138 6.909651 8.579253 39 H 2.675574 14.046864 13.148584 9.030519 9.907955 40 H 2.676266 13.178795 11.221709 8.456120 7.752685 41 H 4.596075 10.709179 8.915586 6.112015 5.939300 42 H 11.090704 5.195540 2.573253 4.784618 6.269204 43 H 11.391909 4.810914 3.530576 4.754607 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591052 2.279945 0.000000 39 H 8.313210 4.706318 2.453945 0.000000 40 H 6.588378 6.321215 4.956457 4.302970 0.000000 41 H 4.192263 4.776100 4.296115 4.955309 2.475528 42 H 2.492068 7.491973 8.824307 10.689313 8.994959 43 H 3.226169 6.971182 8.516673 10.593772 9.603713 41 42 43 41 H 0.000000 42 H 6.655168 0.000000 43 H 7.230208 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257180 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7253673140 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6912236483 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000008 0.000006 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3446 1163. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2229 210. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001354 -0.000000262 -0.000000094 2 9 -0.000000183 -0.000001721 -0.000000000 3 9 -0.000001218 0.000001123 0.000000081 4 8 0.000001142 0.000000636 -0.000000076 5 1 0.000001283 0.000000786 -0.000000083 6 7 0.000000120 0.000002021 0.000000040 7 7 0.000000866 0.000001470 -0.000000037 8 7 0.000000258 0.000001768 -0.000000056 9 7 0.000000047 -0.000000120 0.000000010 10 7 -0.000001164 -0.000001919 0.000000082 11 6 0.000000812 0.000001636 0.000000004 12 6 -0.000000029 0.000002097 0.000000060 13 6 0.000000276 0.000001715 0.000000033 14 6 0.000000407 0.000000842 -0.000000063 15 6 -0.000000129 0.000000260 0.000000127 16 6 -0.000000003 -0.000000532 -0.000000059 17 6 -0.000000526 -0.000001054 -0.000000014 18 6 -0.000001218 -0.000000808 0.000000078 19 6 -0.000001528 -0.000000327 0.000000155 20 6 -0.000001005 0.000000579 0.000000032 21 6 -0.000000006 0.000000606 -0.000000004 22 6 0.000000396 0.000000073 -0.000000055 23 6 0.000001205 -0.000000715 -0.000000090 24 6 0.000000448 -0.000000622 -0.000000051 25 6 0.000000156 -0.000000864 -0.000000035 26 6 0.000000589 -0.000001220 -0.000000047 27 6 0.000000265 -0.000001420 -0.000000037 28 6 -0.000000552 -0.000001409 0.000000064 29 6 -0.000001007 -0.000001114 0.000000121 30 6 -0.000000650 -0.000000786 0.000000049 31 6 -0.000000799 -0.000001769 -0.000000117 32 1 0.000001145 0.000001445 -0.000000066 33 1 -0.000000651 0.000002399 0.000000094 34 1 0.000000641 -0.000000692 -0.000000067 35 1 -0.000001650 -0.000001402 0.000000139 36 1 -0.000000401 0.000000934 0.000000061 37 1 0.000001644 -0.000001064 -0.000000153 38 1 0.000001197 -0.000001292 -0.000000129 39 1 0.000000618 -0.000001769 -0.000000100 40 1 -0.000001598 -0.000001012 0.000000099 41 1 -0.000001000 -0.000000516 0.000000069 42 1 -0.000000279 0.000001945 0.000000057 43 1 0.000000727 0.000002072 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002399 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 0.000000138 RMS 0.000000032 Search for a local minimum. Step number 203 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= -7.28D-12 DEPred=-5.32D-12 R= 1.37D+00 Trust test= 1.37D+00 RLast= 3.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.87188044D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38950851D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 -0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 0.00000 -0.00000 -0.00000 2.97854 R22 2.77334 0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79125 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 0.00000 -0.00000 -0.00000 2.27728 A8 1.94944 -0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92440 A16 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 -0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 -0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 0.00000 -0.00000 -0.00000 1.95271 A29 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 0.00000 0.00000 0.00000 0.00000 2.09810 A32 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00000 2.11886 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 0.00000 -0.00000 -0.00000 2.10809 A44 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 -0.00000 0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 -0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 -0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 -0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 0.00000 0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 -0.00000 -0.00000 3.12291 D5 -0.84934 -0.00000 0.00000 -0.00001 -0.00001 -0.84935 D6 1.68032 0.00000 0.00000 -0.00001 -0.00001 1.68032 D7 2.90251 -0.00000 0.00000 -0.00001 -0.00001 2.90250 D8 -0.00796 0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 0.00000 0.00000 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 0.00000 -0.00001 -0.00001 0.01966 D20 -0.84167 0.00000 0.00000 0.00002 0.00002 -0.84165 D21 -2.99532 0.00000 0.00000 0.00002 0.00002 -2.99530 D22 1.21492 0.00000 0.00000 0.00002 0.00002 1.21494 D23 2.27161 0.00000 0.00000 0.00003 0.00003 2.27164 D24 0.11796 0.00000 0.00000 0.00003 0.00003 0.11798 D25 -1.95499 0.00000 0.00000 0.00003 0.00003 -1.95496 D26 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13043 -0.00000 0.00000 -0.00000 -0.00000 -3.13043 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17678 0.00000 0.00000 0.00000 0.00000 1.17678 D31 -1.31005 0.00000 0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61581 -0.00000 0.00000 -0.00000 -0.00000 -2.61581 D33 -2.99542 0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 0.00000 0.00000 -0.00000 -0.00000 0.80093 D35 -0.50483 0.00000 0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89807 0.00000 0.00000 0.00000 0.00000 -0.89807 D37 2.89829 0.00000 0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 0.00000 0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 0.00000 0.00000 0.00001 0.00001 2.44363 D42 -0.10716 0.00000 0.00000 0.00001 0.00001 -0.10715 D43 0.08074 -0.00000 0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 0.00000 0.00000 0.00000 0.00000 0.19780 D47 -2.87880 -0.00000 0.00000 -0.00001 -0.00001 -2.87881 D48 0.27920 -0.00000 0.00000 -0.00001 -0.00001 0.27919 D49 -0.25760 -0.00000 0.00000 -0.00001 -0.00001 -0.25761 D50 2.90040 -0.00000 0.00000 -0.00001 -0.00001 2.90039 D51 2.30481 -0.00000 0.00000 -0.00001 -0.00001 2.30479 D52 -0.82038 -0.00000 0.00000 -0.00001 -0.00001 -0.82039 D53 0.02713 0.00000 0.00000 0.00002 0.00002 0.02714 D54 3.06911 -0.00000 0.00000 0.00001 0.00001 3.06912 D55 -2.54457 0.00000 0.00000 0.00002 0.00002 -2.54455 D56 0.49742 0.00000 0.00000 0.00001 0.00001 0.49743 D57 1.18261 0.00000 0.00000 0.00002 0.00002 1.18263 D58 -2.05859 0.00000 0.00000 0.00001 0.00001 -2.05858 D59 -0.23421 -0.00000 0.00000 0.00001 0.00001 -0.23421 D60 -2.57215 -0.00000 0.00000 0.00000 0.00000 -2.57214 D61 2.28111 -0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12940 D64 -0.20668 0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46482 0.00000 0.00000 0.00001 0.00001 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48525 D70 -2.48588 0.00000 0.00000 0.00001 0.00001 -2.48588 D71 -0.25182 -0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 0.00000 -0.00001 -0.00001 2.70798 D73 2.79024 -0.00000 0.00000 -0.00001 -0.00001 2.79023 D74 -0.24871 -0.00000 0.00000 -0.00000 -0.00000 -0.24872 D75 -0.05478 0.00000 0.00000 0.00001 0.00001 -0.05477 D76 3.07015 0.00000 0.00000 0.00001 0.00001 3.07015 D77 1.28103 -0.00000 0.00000 0.00000 0.00000 1.28103 D78 -1.87723 0.00000 0.00000 0.00000 0.00000 -1.87722 D79 -2.67222 0.00000 0.00000 0.00001 0.00001 -2.67221 D80 0.45271 0.00000 0.00000 0.00001 0.00001 0.45272 D81 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 0.00000 -0.00000 -0.00000 3.13898 D83 -3.12192 0.00000 0.00000 0.00000 0.00000 -3.12192 D84 0.00956 -0.00000 0.00000 -0.00000 -0.00000 0.00956 D85 -2.95257 -0.00000 0.00000 -0.00000 -0.00000 -2.95257 D86 0.18959 -0.00000 0.00000 -0.00000 -0.00000 0.18959 D87 0.19956 -0.00000 0.00000 -0.00000 -0.00000 0.19956 D88 -2.94146 0.00000 0.00000 -0.00000 -0.00000 -2.94146 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 -0.00000 0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 -0.00000 0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12472 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-8.718229D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721825 5.243758 7.310628 2 9 0 -1.084187 8.017435 3.886635 3 9 0 3.937964 9.708408 4.055828 4 8 0 3.114106 5.633788 4.849459 5 1 0 3.284136 5.418555 3.910713 6 7 0 5.213053 7.482202 0.928333 7 7 0 4.354744 6.046551 2.436322 8 7 0 4.959646 7.083871 3.063279 9 7 0 2.065438 7.505615 8.473205 10 7 0 -0.534392 9.408735 15.376985 11 6 0 4.530778 6.334527 1.159220 12 6 0 5.460324 7.926974 2.149613 13 6 0 4.959979 7.156852 4.514387 14 6 0 3.561068 6.918541 5.052945 15 6 0 2.448744 8.030801 4.953223 16 6 0 1.090565 7.559624 4.614020 17 6 0 0.150176 8.435687 4.211128 18 6 0 0.392175 9.854500 4.357328 19 6 0 1.681680 10.263473 4.334129 20 6 0 2.691148 9.395231 4.469478 21 6 0 3.116209 7.540175 6.305734 22 6 0 2.334994 6.873591 7.367697 23 6 0 1.062614 5.467373 8.877208 24 6 0 1.343728 6.721200 9.345027 25 6 0 0.941892 7.282064 10.649760 26 6 0 0.408167 6.470608 11.658880 27 6 0 0.024711 7.012446 12.875005 28 6 0 0.177383 8.385450 13.100755 29 6 0 0.716121 9.205951 12.103683 30 6 0 1.093974 8.652879 10.890250 31 6 0 -0.216184 8.951383 14.359631 32 1 0 4.154066 5.693306 0.375745 33 1 0 5.983970 8.833276 2.413901 34 1 0 0.855416 6.507556 4.707218 35 1 0 -0.445384 10.491018 4.637814 36 1 0 3.761039 8.313035 6.711180 37 1 0 0.503679 4.675703 9.354128 38 1 0 0.298300 5.402918 11.505202 39 1 0 -0.386252 6.376968 13.651003 40 1 0 0.835004 10.268815 12.280743 41 1 0 1.511569 9.282069 10.113525 42 1 0 5.357478 8.124363 4.806928 43 1 0 5.603535 6.368723 4.913124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224052 0.000000 3 F 5.952990 5.301889 0.000000 4 O 2.854457 4.922852 4.232153 0.000000 5 H 3.745770 5.083011 4.341818 0.977998 0.000000 6 N 7.611373 6.978056 4.045129 4.816373 4.107792 7 N 5.597820 5.964039 4.025630 2.744592 1.927280 8 N 5.648847 6.170687 2.986165 2.949440 2.509732 9 N 2.566253 5.587372 5.279381 4.211292 5.163078 10 N 9.354340 11.587327 12.176222 11.763952 12.727061 11 C 6.849804 6.465200 4.486071 4.014456 3.156555 12 C 6.914629 6.771710 3.020718 4.248836 3.758913 13 C 4.686634 6.137314 2.786616 2.416453 2.488885 14 C 3.359292 4.913883 2.986578 1.375416 1.905608 15 C 3.722013 3.690446 2.416083 2.489808 2.934030 16 C 3.610182 2.338424 3.610614 2.803390 3.144928 17 C 4.718622 1.343088 3.998909 4.128315 4.360624 18 C 5.634615 2.403333 3.561582 5.046337 5.314180 19 C 5.835983 3.590956 2.340164 4.873540 5.120583 20 C 5.123129 4.060934 1.350458 3.804173 4.059286 21 C 2.868388 4.870641 3.230881 2.398969 3.203997 22 C 1.742294 5.011684 4.644801 2.913014 3.868945 23 C 1.714274 6.001449 7.035603 4.523171 5.440920 24 C 2.542552 6.113022 6.605232 4.952457 5.915559 25 C 3.989084 7.098284 7.638294 6.409276 7.373841 26 C 4.705120 8.063968 8.986056 7.374997 8.331392 27 C 6.080358 9.112105 10.017966 8.709446 9.670723 28 C 6.766173 9.307363 9.884478 9.180407 10.144518 29 C 6.299507 8.495503 8.683359 8.434124 9.384233 30 C 4.982971 7.361984 7.477416 7.048901 7.998225 31 C 8.197001 10.550325 11.135457 10.608518 11.572079 32 H 7.362777 6.720656 5.450757 4.593384 3.650790 33 H 7.418116 7.265906 2.765487 4.940119 4.603245 34 H 3.020859 2.591361 4.491310 2.425981 2.778314 35 H 6.274908 2.662885 4.490538 6.025566 6.337813 36 H 3.733389 5.616196 3.004873 3.326093 4.055622 37 H 2.445906 6.601664 8.074306 5.293798 6.157397 38 H 4.432405 8.172487 9.342247 7.230559 8.160376 39 H 6.777058 9.925782 11.039236 9.501158 10.452921 40 H 7.123180 8.900172 8.808612 9.049959 9.979011 41 H 4.920203 6.863776 6.539484 6.602157 7.519549 42 H 5.271088 6.507951 2.255741 3.352237 3.524676 43 H 4.699068 6.964019 3.829174 2.596428 2.699492 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175153 6.619195 6.149928 0.000000 10 N 15.668702 14.236175 13.682719 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402972 12 C 1.323061 2.200114 1.340256 7.189618 14.597794 13 C 3.609666 2.432577 1.452942 4.916528 12.379626 14 C 4.478749 2.870018 2.437648 3.778855 11.382428 15 C 4.913462 3.728923 3.282254 3.579528 10.929439 16 C 5.530389 4.205547 4.195346 3.980779 11.040884 17 C 6.108895 5.151339 5.126008 4.764301 11.229062 18 C 6.373906 5.821743 5.496612 5.025685 11.067523 19 C 5.639638 5.341289 4.740252 4.988487 11.295407 20 C 4.749673 4.256164 3.530703 4.471241 11.374446 21 C 5.772050 4.328652 3.757657 2.408992 9.955200 22 C 7.079481 5.392758 5.045893 1.301639 8.877445 23 C 9.190772 7.256623 7.183432 2.307229 7.767359 24 C 9.294705 7.566476 7.257186 1.377042 6.865472 25 C 10.620218 8.979678 8.586986 2.459618 5.389694 26 C 11.800631 10.040461 9.745584 3.737152 4.831700 27 C 13.033133 11.342321 10.983108 4.876846 3.509231 28 C 13.203852 11.689778 11.194422 5.074749 2.595180 29 C 12.168902 10.801817 10.209782 4.229914 3.509901 30 C 10.843297 9.428386 8.869424 2.846413 4.832565 31 C 14.561418 13.095676 12.565206 6.476578 1.159929 32 H 2.151036 2.100246 3.131368 8.556617 16.150023 33 H 2.150959 3.228113 2.128696 7.337079 14.521079 34 H 5.849694 4.196998 4.458630 4.079575 11.144161 35 H 7.404805 6.902252 6.580438 5.470566 10.793937 36 H 6.019963 4.874818 4.031711 2.575212 9.733830 37 H 10.052297 8.035294 8.076490 3.350152 7.730071 38 H 11.846873 9.955580 9.788760 4.091103 5.632997 39 H 13.944178 12.180118 11.881845 5.839026 3.491787 40 H 12.482377 11.275136 10.588587 4.862775 3.493093 41 H 10.065201 8.802935 8.150293 2.480566 5.648541 42 H 3.934047 3.307952 2.069107 4.966081 12.169218 43 H 4.155824 2.792458 2.085175 5.146341 12.506327 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536846 0.000000 14 C 4.054936 3.612955 1.517824 0.000000 15 C 4.648297 4.115898 2.694934 1.576176 0.000000 16 C 5.027084 5.030213 3.891596 2.589793 1.477063 17 C 5.737481 5.718942 4.986140 3.826822 2.449092 18 C 6.304454 5.854527 5.307241 4.375571 2.812551 19 C 5.799485 4.950705 4.520048 3.903507 2.440592 20 C 4.869287 3.899472 3.187469 2.689087 1.467801 21 C 5.471856 4.787256 2.599106 1.467586 1.586036 22 C 6.607363 6.172981 3.887437 2.619801 2.679881 23 C 8.505731 8.405356 6.089170 4.793031 4.887758 24 C 8.792852 8.377006 6.049971 4.835029 4.714240 25 C 10.190598 9.648037 7.335087 6.190038 5.939844 26 C 11.280838 10.866068 8.499041 7.333471 7.180807 27 C 12.570754 12.058867 9.709668 8.584828 8.346713 28 C 12.874727 12.167463 9.904968 8.852593 8.465645 29 C 11.940602 11.100755 8.933452 7.939703 7.450641 30 C 10.577303 9.797483 7.604980 6.570283 6.121330 31 C 14.269984 13.503951 11.266847 10.247658 9.819870 32 H 1.080236 3.137226 4.463163 4.871247 5.415284 33 H 3.151148 1.079554 2.875934 4.062169 4.426053 34 H 5.111411 5.455389 4.160074 2.758440 2.217992 35 H 7.357936 6.902380 6.352154 5.383919 3.811578 36 H 5.944011 4.883084 2.756832 2.175856 2.211829 37 H 9.280396 9.329744 7.031202 5.733945 5.865827 38 H 11.217002 10.979271 8.583649 7.387448 7.379608 39 H 13.424740 12.994881 10.614526 9.476352 9.296438 40 H 12.362267 11.380579 9.328238 8.420025 7.829777 41 H 9.898647 8.991821 6.910747 5.949469 5.391910 42 H 4.146410 2.666620 1.086123 2.177526 2.913913 43 H 3.904327 3.175791 1.092841 2.119792 3.566064 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781826 2.387767 1.353004 0.000000 20 C 2.439716 2.728370 2.347079 1.338353 0.000000 21 C 2.639225 3.739875 4.070964 3.655332 2.644569 22 C 3.098706 4.144575 4.660760 4.595722 3.858133 23 C 4.749006 5.604974 6.334484 6.635162 6.124400 24 C 4.811389 5.542648 5.966587 6.145812 5.721622 25 C 6.043947 6.588903 6.820141 7.023054 6.761750 26 C 7.161122 7.706951 8.047586 8.346235 8.090298 27 C 8.347414 8.780896 8.986831 9.287695 9.134574 28 C 8.575579 8.889811 8.868583 9.090853 9.046415 29 C 7.677607 7.950222 7.780204 7.900420 7.887817 30 C 6.370737 6.748971 6.679483 6.776588 6.657956 31 C 9.930837 10.168200 10.061401 10.287573 10.318174 32 H 5.552581 6.185624 6.878980 6.532068 5.709906 33 H 5.514356 6.117291 6.007327 4.923661 3.922227 34 H 1.082048 2.112145 3.396918 3.863783 3.430030 35 H 3.309498 2.182003 1.088730 2.160649 3.326698 36 H 3.478094 4.393590 4.389302 3.711915 2.709436 37 H 5.579431 6.380666 7.197248 7.603371 7.135739 38 H 7.264121 7.900832 8.421253 8.772858 8.435977 39 H 9.232915 9.676638 9.953471 10.304631 10.143013 40 H 8.135334 8.303495 7.946587 7.991593 8.076155 41 H 5.778289 6.116212 5.891904 5.864599 5.767104 42 H 4.308444 5.250513 5.277286 4.279115 2.972927 43 H 4.677029 5.874032 6.294269 5.557451 4.223573 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889247 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093737 4.721155 3.028610 2.508383 1.400587 27 C 7.279504 5.973871 4.409861 3.779600 2.421906 28 C 7.451409 6.309434 5.209333 4.270314 2.794514 29 C 6.492415 5.521795 4.950471 3.765377 2.422025 30 C 5.132771 4.136953 3.768391 2.486258 1.400036 31 C 8.829587 7.727411 6.620470 5.705550 4.229765 32 H 6.297050 7.320484 9.048922 9.455294 10.881066 33 H 5.004250 6.457204 8.793371 8.604255 9.780500 34 H 2.955122 3.066151 4.302758 4.668336 5.993425 35 H 4.916745 5.316817 6.744148 6.290494 6.954526 36 H 1.085129 2.129934 4.480063 3.913372 4.952060 37 H 4.931858 3.482863 1.080094 2.211295 2.943435 38 H 6.288319 4.840449 2.737642 2.738092 2.162679 39 H 8.220296 6.865257 5.071065 4.653253 3.404501 40 H 6.953424 6.157559 5.889796 4.632796 3.404734 41 H 4.484232 3.744111 4.035089 2.678957 2.147580 42 H 2.758801 4.154200 6.486342 6.218794 7.371944 43 H 3.081956 4.118638 6.094780 6.157268 7.448093 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914071 13.229634 13.601012 12.716237 11.343635 33 H 11.051760 12.176324 12.170696 11.035443 9.787395 34 H 6.966132 8.225432 8.627727 7.874543 6.548985 35 H 8.135577 8.953925 8.743148 7.664183 6.696368 36 H 6.254279 7.324234 7.326288 6.256829 4.969241 37 H 2.922788 4.252806 5.282604 5.303615 4.304190 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871395 3.392274 2.144589 1.083313 42 H 8.612771 9.734918 9.782082 8.715198 7.447389 43 H 8.515130 9.743162 10.027343 9.145536 7.828125 31 32 33 34 35 31 C 0.000000 32 H 15.008772 0.000000 33 H 13.459433 4.166778 0.000000 34 H 10.014474 5.505066 6.080324 0.000000 35 H 9.845646 7.895455 7.002177 4.191046 0.000000 36 H 8.644339 6.866964 4.866075 3.964627 5.170730 37 H 6.622289 9.745368 9.771681 5.007312 7.547333 38 H 4.583020 11.782023 11.258150 6.909645 8.579211 39 H 2.675574 14.046863 13.148598 9.030508 9.907901 40 H 2.676266 13.178787 11.221728 8.456108 7.752621 41 H 4.596074 10.709172 8.915604 6.112006 5.939246 42 H 11.090709 5.195538 2.573252 4.784619 6.269200 43 H 11.391917 4.810920 3.530562 4.754609 7.325199 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591054 2.279944 0.000000 39 H 8.313214 4.706317 2.453945 0.000000 40 H 6.588382 6.321214 4.956457 4.302970 0.000000 41 H 4.192265 4.776101 4.296114 4.955309 2.475528 42 H 2.492066 7.491972 8.824309 10.689317 8.994963 43 H 3.226166 6.971180 8.516677 10.593779 9.603719 41 42 43 41 H 0.000000 42 H 6.655169 0.000000 43 H 7.230210 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257185 0.0643489 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7257262109 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6915825375 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000016 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1125. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1217 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2494 1744. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001351 -0.000000287 -0.000000103 2 9 -0.000000280 -0.000001753 -0.000000059 3 9 -0.000001248 0.000001202 0.000000268 4 8 0.000001141 0.000000679 -0.000000147 5 1 0.000001277 0.000000712 -0.000000065 6 7 0.000000215 0.000002008 -0.000000081 7 7 0.000001182 0.000001505 -0.000000024 8 7 0.000000549 0.000001760 0.000000084 9 7 0.000000017 -0.000000116 -0.000000054 10 7 -0.000001069 -0.000001962 0.000000039 11 6 0.000000712 0.000001557 -0.000000081 12 6 -0.000000602 0.000002214 0.000000119 13 6 0.000000342 0.000001744 -0.000000088 14 6 0.000000370 0.000000883 0.000000145 15 6 -0.000000464 0.000000427 -0.000000261 16 6 0.000000179 -0.000000471 0.000000121 17 6 -0.000000338 -0.000001017 0.000000074 18 6 -0.000001515 -0.000001196 0.000000027 19 6 -0.000001281 0.000000291 0.000000030 20 6 -0.000000958 -0.000000060 0.000000222 21 6 0.000000160 0.000000533 0.000000059 22 6 0.000000375 0.000000103 -0.000000036 23 6 0.000001145 -0.000000739 -0.000000172 24 6 0.000000534 -0.000000551 0.000000007 25 6 0.000000101 -0.000000866 -0.000000022 26 6 0.000000577 -0.000001242 -0.000000112 27 6 0.000000256 -0.000001660 -0.000000044 28 6 -0.000000467 -0.000001461 -0.000000076 29 6 -0.000000924 -0.000000953 -0.000000059 30 6 -0.000000656 -0.000000812 0.000000025 31 6 -0.000000988 -0.000001601 0.000000248 32 1 0.000001212 0.000001417 -0.000000066 33 1 -0.000000726 0.000002410 0.000000107 34 1 0.000000658 -0.000000565 -0.000000048 35 1 -0.000001658 -0.000001366 0.000000023 36 1 -0.000000456 0.000000899 0.000000024 37 1 0.000001654 -0.000001064 -0.000000153 38 1 0.000001206 -0.000001250 -0.000000097 39 1 0.000000639 -0.000001773 -0.000000064 40 1 -0.000001590 -0.000001006 0.000000122 41 1 -0.000001024 -0.000000521 0.000000084 42 1 -0.000000297 0.000001877 0.000000062 43 1 0.000000690 0.000002072 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002410 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 0.000000410 RMS 0.000000104 Search for a local minimum. Step number 204 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= 5.00D-11 DEPred=-8.72D-12 R=-5.74D+00 Trust test=-5.74D+00 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-2.41521377D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16376 0.83624 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 -0.00000 0.00000 -0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 0.00000 -0.00000 0.00000 0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 0.00000 2.56054 R8 2.50022 0.00000 -0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 0.00000 2.55987 R10 2.49623 0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 0.00000 -0.00000 0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 0.00000 -0.00000 0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 -0.00000 0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 0.00000 -0.00000 2.05248 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97854 -0.00000 0.00000 -0.00000 0.00000 2.97854 R22 2.77334 -0.00000 -0.00000 0.00000 -0.00000 2.77334 R23 2.79125 -0.00000 -0.00000 0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 -0.00000 0.00000 2.99717 R26 2.54527 -0.00000 0.00000 -0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 -0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 -0.00000 0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 0.00000 2.64522 R42 2.04832 0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 0.00000 -0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 0.00000 -0.00000 0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 0.00000 -0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 -0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 0.00000 -0.00000 2.09533 A7 2.27728 0.00000 0.00000 -0.00000 0.00000 2.27728 A8 1.94944 0.00000 -0.00000 0.00000 0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 0.00000 0.00000 2.00039 A10 2.15890 0.00000 -0.00000 0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 -0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 -0.00000 0.00000 1.92621 A13 2.21286 -0.00000 0.00000 -0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 0.00000 -0.00000 2.14411 A15 1.92440 -0.00000 -0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 -0.00000 0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 -0.00000 0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 0.00000 0.00000 2.11435 A25 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 -0.00000 0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95271 0.00000 0.00000 -0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09335 A31 2.09810 0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 -0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 -0.00000 0.00000 2.04220 A38 2.06090 0.00000 -0.00000 0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 -0.00000 0.00000 -0.00000 2.11886 A41 2.05895 -0.00000 -0.00000 0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 0.00000 -0.00000 2.11175 A43 2.10809 0.00000 0.00000 -0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 -0.00000 -0.00000 0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 0.00000 0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 0.00000 -0.00000 0.00000 0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 0.00000 -0.00000 2.08788 A60 2.07705 0.00000 0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 0.00000 -0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 -0.00000 0.00000 -0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 0.00000 0.00000 2.09245 A69 2.09371 0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84935 0.00000 0.00001 -0.00000 0.00001 -0.84934 D6 1.68032 -0.00000 0.00001 -0.00000 0.00000 1.68032 D7 2.90250 0.00000 0.00001 -0.00000 0.00000 2.90251 D8 -0.00796 -0.00000 -0.00000 0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 -0.00000 0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 -0.00000 0.00000 -0.00074 D13 3.11802 0.00000 -0.00000 0.00000 -0.00000 3.11802 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 -0.00000 0.00000 -3.11981 D19 0.01966 -0.00000 0.00001 -0.00000 0.00000 0.01966 D20 -0.84165 -0.00000 -0.00002 0.00000 -0.00001 -0.84166 D21 -2.99530 -0.00000 -0.00002 0.00000 -0.00001 -2.99531 D22 1.21494 -0.00000 -0.00002 0.00000 -0.00001 1.21493 D23 2.27164 -0.00000 -0.00002 0.00000 -0.00002 2.27162 D24 0.11798 -0.00000 -0.00002 0.00000 -0.00002 0.11797 D25 -1.95496 -0.00000 -0.00002 0.00000 -0.00002 -1.95498 D26 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 -0.00000 0.00000 -3.13043 D28 -0.00254 -0.00000 -0.00000 0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 -0.00000 0.00000 0.00000 1.17678 D31 -1.31006 -0.00000 0.00000 0.00000 0.00000 -1.31005 D32 -2.61581 0.00000 0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 -0.00000 -0.00000 0.00000 0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 0.00000 0.00000 0.80093 D35 -0.50483 -0.00000 0.00000 0.00000 0.00000 -0.50483 D36 -0.89807 -0.00000 -0.00000 0.00000 0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 0.00000 0.00000 2.89829 D38 1.59253 -0.00000 0.00000 0.00000 0.00000 1.59253 D39 -0.03306 -0.00000 -0.00000 -0.00000 -0.00000 -0.03307 D40 -2.58384 -0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44363 -0.00000 -0.00000 -0.00000 -0.00001 2.44362 D42 -0.10715 -0.00000 -0.00000 -0.00000 -0.00000 -0.10716 D43 0.08074 -0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 -0.00000 0.00000 0.00000 0.19780 D47 -2.87881 0.00000 0.00001 -0.00000 0.00001 -2.87880 D48 0.27919 0.00000 0.00001 -0.00000 0.00000 0.27919 D49 -0.25761 0.00000 0.00001 -0.00000 0.00000 -0.25761 D50 2.90039 0.00000 0.00001 -0.00000 0.00000 2.90039 D51 2.30479 0.00000 0.00001 -0.00000 0.00001 2.30480 D52 -0.82039 0.00000 0.00001 -0.00000 0.00000 -0.82039 D53 0.02714 -0.00000 -0.00001 0.00000 -0.00001 0.02713 D54 3.06912 -0.00000 -0.00001 0.00000 -0.00001 3.06912 D55 -2.54455 -0.00000 -0.00001 0.00000 -0.00001 -2.54456 D56 0.49743 -0.00000 -0.00001 0.00000 -0.00000 0.49743 D57 1.18263 -0.00000 -0.00002 0.00001 -0.00001 1.18261 D58 -2.05858 -0.00000 -0.00001 0.00000 -0.00001 -2.05859 D59 -0.23421 -0.00000 -0.00000 0.00000 -0.00000 -0.23421 D60 -2.57214 -0.00000 -0.00000 0.00000 -0.00000 -2.57214 D61 2.28111 0.00000 -0.00000 0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 0.00000 -0.00000 0.00000 -0.05683 D63 3.12940 -0.00000 -0.00000 0.00000 -0.00000 3.12940 D64 -0.20668 -0.00000 -0.00000 0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 0.00000 -0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 0.00000 -0.00000 -2.84724 D68 0.46482 -0.00000 -0.00001 0.00000 -0.00000 0.46482 D69 0.48525 -0.00000 -0.00000 0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 -0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 -0.00000 0.00000 2.70798 D73 2.79023 0.00000 0.00001 -0.00000 0.00001 2.79024 D74 -0.24872 0.00000 0.00000 -0.00000 0.00000 -0.24872 D75 -0.05477 -0.00000 -0.00000 -0.00001 -0.00001 -0.05479 D76 3.07015 -0.00000 -0.00001 -0.00001 -0.00001 3.07014 D77 1.28103 -0.00000 -0.00000 -0.00001 -0.00001 1.28102 D78 -1.87722 -0.00000 -0.00000 -0.00001 -0.00001 -1.87724 D79 -2.67221 -0.00000 -0.00000 -0.00001 -0.00001 -2.67222 D80 0.45272 -0.00000 -0.00001 -0.00001 -0.00001 0.45270 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12192 -0.00000 -0.00000 -0.00000 -0.00000 -3.12192 D84 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00956 D85 -2.95257 0.00000 0.00000 -0.00001 -0.00001 -2.95258 D86 0.18959 -0.00000 0.00000 -0.00001 -0.00001 0.18958 D87 0.19956 -0.00000 0.00000 -0.00001 -0.00001 0.19955 D88 -2.94146 -0.00000 0.00000 -0.00001 -0.00001 -2.94147 D89 -3.13207 -0.00000 -0.00000 0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 -0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 0.00000 0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 0.00000 -0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 -0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14019 D99 3.12472 -0.00000 -0.00000 0.00000 0.00000 3.12472 D100 -0.01066 -0.00000 -0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 -0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 -0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 -0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D108 -0.00166 -0.00000 -0.00000 0.00000 -0.00000 -0.00166 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.343882D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721805 5.243766 7.310622 2 9 0 -1.084183 8.017419 3.886596 3 9 0 3.937963 9.708414 4.055843 4 8 0 3.114107 5.633791 4.849464 5 1 0 3.284146 5.418553 3.910720 6 7 0 5.213050 7.482206 0.928340 7 7 0 4.354763 6.046544 2.436333 8 7 0 4.959650 7.083874 3.063287 9 7 0 2.065431 7.505619 8.473206 10 7 0 -0.534359 9.408725 15.377004 11 6 0 4.530793 6.334520 1.159229 12 6 0 5.460313 7.926984 2.149620 13 6 0 4.959978 7.156857 4.514395 14 6 0 3.561065 6.918545 5.052948 15 6 0 2.448737 8.030802 4.953217 16 6 0 1.090564 7.559619 4.614005 17 6 0 0.150177 8.435678 4.211099 18 6 0 0.392169 9.854492 4.357295 19 6 0 1.681672 10.263471 4.334109 20 6 0 2.691141 9.395232 4.469473 21 6 0 3.116198 7.540181 6.305733 22 6 0 2.334982 6.873596 7.367695 23 6 0 1.062597 5.467380 8.877204 24 6 0 1.343719 6.721204 9.345027 25 6 0 0.941890 7.282065 10.649763 26 6 0 0.408154 6.470610 11.658878 27 6 0 0.024707 7.012446 12.875007 28 6 0 0.177398 8.385445 13.100766 29 6 0 0.716147 9.205945 12.103700 30 6 0 1.093992 8.652877 10.890263 31 6 0 -0.216160 8.951376 14.359647 32 1 0 4.154091 5.693292 0.375756 33 1 0 5.983945 8.833294 2.413907 34 1 0 0.855416 6.507551 4.707206 35 1 0 -0.445397 10.491008 4.637766 36 1 0 3.761023 8.313045 6.711180 37 1 0 0.503660 4.675710 9.354122 38 1 0 0.298271 5.402922 11.505193 39 1 0 -0.386265 6.376967 13.651001 40 1 0 0.835045 10.268806 12.280766 41 1 0 1.511595 9.282066 10.113542 42 1 0 5.357475 8.124370 4.806936 43 1 0 5.603533 6.368730 4.913136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224048 0.000000 3 F 5.952984 5.301891 0.000000 4 O 2.854457 4.922849 4.232154 0.000000 5 H 3.745770 5.083009 4.341825 0.977998 0.000000 6 N 7.611368 6.978028 4.045136 4.816369 4.107788 7 N 5.597823 5.964038 4.025647 2.744593 1.927281 8 N 5.648848 6.170677 2.986172 2.949439 2.509731 9 N 2.566253 5.587397 5.279373 4.211291 5.163079 10 N 9.354340 11.587387 12.176213 11.763951 12.727063 11 C 6.849802 6.465186 4.486087 4.014455 3.156553 12 C 6.914625 6.771682 3.020716 4.248831 3.758909 13 C 4.686637 6.137311 2.786616 2.416453 2.488883 14 C 3.359293 4.913882 2.986577 1.375416 1.905609 15 C 3.722010 3.690445 2.416082 2.489808 2.934033 16 C 3.610177 2.338424 3.610616 2.803388 3.144929 17 C 4.718618 1.343088 3.998910 4.128313 4.360623 18 C 5.634613 2.403332 3.561582 5.046335 5.314180 19 C 5.835981 3.590957 2.340164 4.873541 5.120587 20 C 5.123125 4.060934 1.350458 3.804173 4.059290 21 C 2.868389 4.870645 3.230873 2.398969 3.203997 22 C 1.742294 5.011693 4.644793 2.913013 3.868946 23 C 1.714274 6.001461 7.035596 4.523171 5.440921 24 C 2.542552 6.113048 6.605224 4.952457 5.915559 25 C 3.989084 7.098321 7.638286 6.409276 7.373842 26 C 4.705119 8.063998 8.986048 7.374996 8.331392 27 C 6.080358 9.112143 10.017958 8.709445 9.670723 28 C 6.766174 9.307415 9.884469 9.180406 10.144519 29 C 6.299508 8.495562 8.683350 8.434124 9.384235 30 C 4.982972 7.362038 7.477408 7.048901 7.998227 31 C 8.197001 10.550381 11.135448 10.608517 11.572080 32 H 7.362775 6.720645 5.450776 4.593383 3.650789 33 H 7.418111 7.265872 2.765471 4.940114 4.603240 34 H 3.020854 2.591360 4.491312 2.425980 2.778315 35 H 6.274908 2.662883 4.490538 6.025566 6.337814 36 H 3.733391 5.616199 3.004859 3.326092 4.055622 37 H 2.445906 6.601675 8.074299 5.293798 6.157397 38 H 4.432404 8.172503 9.342239 7.230558 8.160375 39 H 6.777058 9.925815 11.039228 9.501157 10.452921 40 H 7.123180 8.900240 8.808604 9.049959 9.979014 41 H 4.920204 6.863836 6.539476 6.602157 7.519552 42 H 5.271092 6.507950 2.255737 3.352237 3.524676 43 H 4.699074 6.964015 3.829173 2.596427 2.699487 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175149 6.619198 6.149926 0.000000 10 N 15.668698 14.236178 13.682715 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402975 12 C 1.323061 2.200114 1.340256 7.189611 14.597785 13 C 3.609666 2.432576 1.452942 4.916525 12.379617 14 C 4.478745 2.870021 2.437647 3.778854 11.382426 15 C 4.913453 3.728930 3.282253 3.579534 10.929450 16 C 5.530372 4.205550 4.195341 3.980793 11.040911 17 C 6.108871 5.151340 5.126000 4.764322 11.229108 18 C 6.373882 5.821745 5.496605 5.025708 11.067573 19 C 5.639621 5.341296 4.740249 4.988501 11.295438 20 C 4.749665 4.256174 3.530703 4.471245 11.374457 21 C 5.772045 4.328656 3.757657 2.408992 9.955199 22 C 7.079476 5.392761 5.045892 1.301639 8.877445 23 C 9.190768 7.256625 7.183432 2.307229 7.767360 24 C 9.294701 7.566479 7.257185 1.377042 6.865472 25 C 10.620213 8.979680 8.586984 2.459618 5.389694 26 C 11.800626 10.040463 9.745582 3.737153 4.831700 27 C 13.033128 11.342323 10.983106 4.876846 3.509231 28 C 13.203847 11.689781 11.194418 5.074749 2.595180 29 C 12.168898 10.801821 10.209778 4.229913 3.509901 30 C 10.843293 9.428390 8.869421 2.846412 4.832565 31 C 14.561414 13.095679 12.565202 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556619 16.150030 33 H 2.150959 3.228113 2.128696 7.337069 14.521064 34 H 5.849679 4.197001 4.458626 4.079587 11.144187 35 H 7.404779 6.902254 6.580431 5.470595 10.794003 36 H 6.019960 4.874821 4.031711 2.575209 9.733824 37 H 10.052292 8.035296 8.076490 3.350153 7.730073 38 H 11.846869 9.955582 9.788760 4.091104 5.632997 39 H 13.944174 12.180120 11.881844 5.839027 3.491787 40 H 12.482373 11.275140 10.588582 4.862774 3.493093 41 H 10.065197 8.802940 8.150289 2.480564 5.648540 42 H 3.934048 3.307953 2.069108 4.966079 12.169208 43 H 4.155827 2.792451 2.085175 5.146337 12.506312 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536846 0.000000 14 C 4.054936 3.612950 1.517824 0.000000 15 C 4.648297 4.115886 2.694935 1.576177 0.000000 16 C 5.027079 5.030195 3.891595 2.589793 1.477063 17 C 5.737471 5.718917 4.986137 3.826822 2.449091 18 C 6.304446 5.854502 5.307240 4.375571 2.812551 19 C 5.799483 4.950686 4.520049 3.903509 2.440594 20 C 4.869290 3.899459 3.187469 2.689088 1.467800 21 C 5.471855 4.787250 2.599107 1.467586 1.586037 22 C 6.607363 6.172976 3.887437 2.619801 2.679882 23 C 8.505730 8.405351 6.089171 4.793031 4.887759 24 C 8.792852 8.377000 6.049969 4.835029 4.714245 25 C 10.190599 9.648031 7.335084 6.190037 5.939851 26 C 11.280837 10.866062 8.499039 7.333471 7.180812 27 C 12.570754 12.058861 9.709665 8.584827 8.346720 28 C 12.874729 12.167455 9.904962 8.852591 8.465655 29 C 11.940605 11.100745 8.933443 7.939701 7.450653 30 C 10.577305 9.797475 7.604973 6.570281 6.121342 31 C 14.269986 13.503943 11.266840 10.247657 9.819880 32 H 1.080236 3.137226 4.463162 4.871248 5.415287 33 H 3.151148 1.079554 2.875934 4.062161 4.426035 34 H 5.111406 5.455374 4.160072 2.758440 2.217991 35 H 7.357926 6.902354 6.352154 5.383921 3.811579 36 H 5.944011 4.883079 2.756833 2.175855 2.211829 37 H 9.280394 9.329739 7.031203 5.733945 5.865827 38 H 11.217000 10.979267 8.583651 7.387449 7.379610 39 H 13.424739 12.994875 10.614524 9.476351 9.296443 40 H 12.362271 11.380569 9.328227 8.420023 7.829792 41 H 9.898651 8.991811 6.910738 5.949468 5.391924 42 H 4.146411 2.666620 1.086123 2.177527 2.913916 43 H 3.904325 3.175797 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781828 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347079 1.338353 0.000000 21 C 2.639227 3.739879 4.070968 3.655335 2.644568 22 C 3.098711 4.144584 4.660769 4.595727 3.858133 23 C 4.749011 5.604983 6.334493 6.635168 6.124399 24 C 4.811402 5.542669 5.966608 6.145825 5.721625 25 C 6.043965 6.588933 6.820171 7.023073 6.761756 26 C 7.161135 7.706974 8.047610 8.346250 8.090302 27 C 8.347431 8.780925 8.986862 9.287715 9.134580 28 C 8.575603 8.889851 8.868625 9.090880 9.046424 29 C 7.677636 7.950269 7.780255 7.900452 7.887829 30 C 6.370764 6.749014 6.679529 6.776617 6.657967 31 C 9.930863 10.168243 10.061448 10.287603 10.318185 32 H 5.552579 6.185618 6.878975 6.532071 5.709913 33 H 5.514332 6.117258 6.007292 4.923630 3.922204 34 H 1.082048 2.112145 3.396918 3.863785 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326698 36 H 3.478095 4.393593 4.389307 3.711917 2.709433 37 H 5.579435 6.380674 7.197256 7.603375 7.135738 38 H 7.264127 7.900845 8.421267 8.772866 8.435978 39 H 9.232930 9.676664 9.953498 10.304647 10.143018 40 H 8.135368 8.303549 7.946647 7.991631 8.076170 41 H 5.778321 6.116262 5.891958 5.864633 5.767118 42 H 4.308445 5.250513 5.277288 4.279117 2.972929 43 H 4.677028 5.874030 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539610 1.475930 0.000000 26 C 6.093738 4.721155 3.028609 2.508383 1.400587 27 C 7.279504 5.973871 4.409861 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794514 29 C 6.492413 5.521795 4.950472 3.765377 2.422025 30 C 5.132769 4.136952 3.768392 2.486258 1.400036 31 C 8.829587 7.727411 6.620470 5.705550 4.229765 32 H 6.297051 7.320485 9.048922 9.455296 10.881069 33 H 5.004241 6.457195 8.793364 8.604246 9.780489 34 H 2.955122 3.066155 4.302762 4.668348 5.993442 35 H 4.916752 5.316831 6.744162 6.290522 6.954567 36 H 1.085129 2.129934 4.480063 3.913369 4.952056 37 H 4.931858 3.482863 1.080094 2.211295 2.943436 38 H 6.288320 4.840451 2.737641 2.738092 2.162679 39 H 8.220296 6.865257 5.071064 4.653253 3.404501 40 H 6.953421 6.157558 5.889797 4.632796 3.404734 41 H 4.484230 3.744110 4.035090 2.678957 2.147580 42 H 2.758802 4.154201 6.486343 6.218792 7.371940 43 H 3.081958 4.118638 6.094782 6.157265 7.448087 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914072 13.229636 13.601017 12.716244 11.343642 33 H 11.051751 12.176314 12.170683 11.035427 9.787380 34 H 6.966143 8.225447 8.627749 7.874570 6.549010 35 H 8.135611 8.953968 8.743206 7.664250 6.696429 36 H 6.254279 7.324232 7.326282 6.256821 4.969232 37 H 2.922787 4.252806 5.282606 5.303617 4.304192 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392273 2.144589 1.083313 42 H 8.612770 9.734915 9.782074 8.715187 7.447380 43 H 8.515126 9.743155 10.027331 9.145521 7.828112 31 32 33 34 35 31 C 0.000000 32 H 15.008778 0.000000 33 H 13.459418 4.166778 0.000000 34 H 10.014498 5.505064 6.080304 0.000000 35 H 9.845709 7.895448 7.002142 4.191046 0.000000 36 H 8.644332 6.866965 4.866067 3.964627 5.170738 37 H 6.622291 9.745367 9.771674 5.007315 7.547345 38 H 4.583019 11.782022 11.258145 6.909649 8.579232 39 H 2.675574 14.046864 13.148590 9.030521 9.907938 40 H 2.676266 13.178796 11.221710 8.456138 7.752700 41 H 4.596074 10.709181 8.915587 6.112035 5.939316 42 H 11.090700 5.195539 2.573252 4.784619 6.269203 43 H 11.391903 4.810916 3.530571 4.754607 7.325200 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591056 2.279941 0.000000 39 H 8.313213 4.706316 2.453945 0.000000 40 H 6.588371 6.321217 4.956457 4.302970 0.000000 41 H 4.192254 4.776103 4.296115 4.955309 2.475528 42 H 2.492068 7.491974 8.824311 10.689315 8.994949 43 H 3.226170 6.971182 8.516679 10.593774 9.603700 41 42 43 41 H 0.000000 42 H 6.655157 0.000000 43 H 7.230194 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257178 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7252751645 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6911315006 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000008 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1225. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3327 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1225. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1700 217. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001303 -0.000000323 -0.000000137 2 9 -0.000000139 -0.000001712 -0.000000000 3 9 -0.000001117 0.000001152 0.000000100 4 8 0.000001202 0.000000707 -0.000000096 5 1 0.000001282 0.000000787 -0.000000075 6 7 0.000000177 0.000002031 0.000000055 7 7 0.000000964 0.000001451 -0.000000084 8 7 0.000000362 0.000001799 0.000000065 9 7 -0.000000020 -0.000000099 0.000000001 10 7 -0.000001138 -0.000001927 0.000000046 11 6 0.000000747 0.000001611 -0.000000004 12 6 -0.000000203 0.000002111 -0.000000053 13 6 0.000000248 0.000001756 0.000000005 14 6 0.000000259 0.000000679 0.000000005 15 6 -0.000000054 0.000000396 0.000000022 16 6 -0.000000023 -0.000000515 0.000000003 17 6 -0.000000564 -0.000001061 -0.000000015 18 6 -0.000001131 -0.000000827 0.000000077 19 6 -0.000001594 -0.000000247 0.000000105 20 6 -0.000001171 0.000000433 0.000000134 21 6 0.000000128 0.000000597 -0.000000048 22 6 0.000000393 0.000000056 0.000000028 23 6 0.000001279 -0.000000716 -0.000000134 24 6 0.000000450 -0.000000571 -0.000000043 25 6 0.000000127 -0.000000851 -0.000000044 26 6 0.000000612 -0.000001224 -0.000000095 27 6 0.000000266 -0.000001501 -0.000000022 28 6 -0.000000524 -0.000001437 -0.000000007 29 6 -0.000000985 -0.000001046 0.000000031 30 6 -0.000000666 -0.000000826 0.000000025 31 6 -0.000000874 -0.000001706 0.000000102 32 1 0.000001169 0.000001437 -0.000000065 33 1 -0.000000671 0.000002394 0.000000116 34 1 0.000000649 -0.000000681 -0.000000061 35 1 -0.000001646 -0.000001417 0.000000105 36 1 -0.000000418 0.000000907 0.000000071 37 1 0.000001649 -0.000001052 -0.000000153 38 1 0.000001224 -0.000001279 -0.000000111 39 1 0.000000639 -0.000001768 -0.000000074 40 1 -0.000001615 -0.000001004 0.000000110 41 1 -0.000001019 -0.000000522 0.000000061 42 1 -0.000000295 0.000001947 0.000000061 43 1 0.000000740 0.000002057 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002394 RMS 0.000000899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000028 Search for a local minimum. Step number 205 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= -3.18D-11 DEPred=-4.34D-11 R= 7.33D-01 Trust test= 7.33D-01 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.47030987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80036 0.19964 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 -0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 -0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 -0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 -0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 -0.00000 0.00000 0.00000 2.86827 R19 2.05248 0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97854 0.00000 -0.00000 0.00000 0.00000 2.97855 R22 2.77334 -0.00000 0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 -0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 -0.00000 0.00000 0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 0.00000 0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 -0.00000 0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 -0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27728 0.00000 -0.00000 0.00000 0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 -0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 -0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 -0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92440 A16 1.89002 0.00000 -0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 -0.00000 -0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 -0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09810 A32 2.08312 0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 -0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 0.00000 -0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 -0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 0.00000 0.00000 -0.00000 -0.00000 2.16626 A40 2.11886 0.00000 0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 0.00000 0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 -0.00000 0.00000 0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 0.00000 -0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 0.00000 -0.00000 0.00000 1.92664 A48 1.94660 -0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 -0.00000 0.00000 -0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 -0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 -0.00000 0.00000 0.00000 0.00000 2.07705 A61 2.10750 0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 -0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 0.00000 0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84934 0.00000 -0.00000 0.00001 0.00001 -0.84933 D6 1.68032 -0.00000 -0.00000 0.00001 0.00001 1.68033 D7 2.90251 0.00000 -0.00000 0.00001 0.00001 2.90252 D8 -0.00796 -0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 -0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 -0.00000 0.00000 0.00000 -0.00074 D13 3.11802 0.00000 0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 -0.00000 0.00000 0.00000 -3.11981 D19 0.01966 -0.00000 -0.00000 0.00000 0.00000 0.01967 D20 -0.84166 -0.00000 0.00000 -0.00002 -0.00001 -0.84167 D21 -2.99531 -0.00000 0.00000 -0.00002 -0.00001 -2.99533 D22 1.21493 -0.00000 0.00000 -0.00002 -0.00001 1.21491 D23 2.27162 -0.00000 0.00000 -0.00002 -0.00002 2.27160 D24 0.11797 -0.00000 0.00000 -0.00002 -0.00002 0.11795 D25 -1.95498 -0.00000 0.00000 -0.00002 -0.00002 -1.95500 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 -0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D30 1.17678 -0.00000 -0.00000 -0.00001 -0.00001 1.17677 D31 -1.31005 -0.00000 -0.00000 -0.00001 -0.00001 -1.31006 D32 -2.61581 -0.00000 -0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 -0.00000 -0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 -0.00000 -0.00000 -0.00000 0.80093 D35 -0.50483 0.00000 -0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89807 -0.00000 -0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 -0.00000 -0.00000 -0.00000 2.89828 D38 1.59253 0.00000 -0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 -0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 -0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 -0.00000 0.00000 0.00000 0.00000 2.44362 D42 -0.10716 -0.00000 0.00000 0.00000 0.00000 -0.10715 D43 0.08074 0.00000 -0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 -0.00000 -0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 -0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 -0.00000 -0.00000 0.00001 0.00001 -2.87880 D48 0.27919 -0.00000 -0.00000 0.00001 0.00000 0.27920 D49 -0.25761 0.00000 -0.00000 0.00001 0.00001 -0.25760 D50 2.90039 0.00000 -0.00000 0.00000 0.00000 2.90040 D51 2.30480 0.00000 -0.00000 0.00001 0.00001 2.30481 D52 -0.82039 0.00000 -0.00000 0.00001 0.00001 -0.82038 D53 0.02713 -0.00000 0.00000 -0.00001 -0.00001 0.02712 D54 3.06912 -0.00000 0.00000 -0.00001 -0.00001 3.06911 D55 -2.54456 -0.00000 0.00000 -0.00001 -0.00001 -2.54457 D56 0.49743 -0.00000 0.00000 -0.00001 -0.00001 0.49742 D57 1.18261 -0.00000 0.00000 -0.00001 -0.00001 1.18260 D58 -2.05859 -0.00000 0.00000 -0.00001 -0.00001 -2.05859 D59 -0.23421 0.00000 0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57214 0.00000 0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 0.00000 0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 -0.00000 0.00000 0.00000 -0.05683 D63 3.12940 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 0.00000 0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 -0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84724 0.00000 0.00000 -0.00000 -0.00000 -2.84724 D68 0.46482 0.00000 0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 0.00000 0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 0.00000 0.00000 2.70798 D73 2.79024 -0.00000 -0.00000 0.00001 0.00000 2.79024 D74 -0.24872 -0.00000 -0.00000 0.00000 0.00000 -0.24871 D75 -0.05479 0.00000 0.00000 0.00001 0.00001 -0.05477 D76 3.07014 0.00000 0.00000 0.00001 0.00001 3.07015 D77 1.28102 0.00000 0.00000 0.00001 0.00002 1.28104 D78 -1.87724 0.00000 0.00000 0.00001 0.00001 -1.87722 D79 -2.67222 0.00000 0.00000 0.00001 0.00001 -2.67221 D80 0.45270 0.00000 0.00000 0.00001 0.00001 0.45272 D81 0.00751 -0.00000 -0.00000 0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 -0.00000 0.00000 0.00000 3.13898 D83 -3.12192 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95258 0.00000 0.00000 0.00002 0.00003 -2.95256 D86 0.18958 0.00000 0.00000 0.00002 0.00002 0.18961 D87 0.19955 0.00000 0.00000 0.00002 0.00002 0.19958 D88 -2.94147 0.00000 0.00000 0.00002 0.00002 -2.94144 D89 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13406 0.00000 -0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 -0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 -0.00000 0.00000 0.00000 -3.14019 D99 3.12472 -0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 -0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 -0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 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 0.000020 0.000004 NO Predicted change in Energy=-6.173043D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721812 5.243761 7.310624 2 9 0 -1.084177 8.017446 3.886602 3 9 0 3.937980 9.708415 4.055861 4 8 0 3.114098 5.633792 4.849458 5 1 0 3.284142 5.418552 3.910716 6 7 0 5.213035 7.482200 0.928336 7 7 0 4.354769 6.046528 2.436332 8 7 0 4.959647 7.083865 3.063284 9 7 0 2.065429 7.505617 8.473204 10 7 0 -0.534366 9.408724 15.377001 11 6 0 4.530791 6.334507 1.159228 12 6 0 5.460296 7.926982 2.149615 13 6 0 4.959977 7.156849 4.514392 14 6 0 3.561064 6.918542 5.052947 15 6 0 2.448743 8.030808 4.953223 16 6 0 1.090566 7.559634 4.614013 17 6 0 0.150185 8.435698 4.211105 18 6 0 0.392185 9.854510 4.357299 19 6 0 1.681691 10.263484 4.334116 20 6 0 2.691154 9.395238 4.469484 21 6 0 3.116204 7.540176 6.305735 22 6 0 2.334984 6.873593 7.367696 23 6 0 1.062602 5.467376 8.877205 24 6 0 1.343718 6.721202 9.345025 25 6 0 0.941886 7.282063 10.649761 26 6 0 0.408180 6.470603 11.658886 27 6 0 0.024731 7.012439 12.875016 28 6 0 0.177391 8.385444 13.100762 29 6 0 0.716110 9.205949 12.103684 30 6 0 1.093957 8.652881 10.890248 31 6 0 -0.216167 8.951374 14.359643 32 1 0 4.154094 5.693274 0.375756 33 1 0 5.983919 8.833297 2.413900 34 1 0 0.855413 6.507567 4.707214 35 1 0 -0.445378 10.491031 4.637766 36 1 0 3.761035 8.313033 6.711184 37 1 0 0.503665 4.675706 9.354124 38 1 0 0.298324 5.402911 11.505212 39 1 0 -0.386216 6.376956 13.651019 40 1 0 0.834984 10.268815 12.280741 41 1 0 1.511538 9.282074 10.113518 42 1 0 5.357478 8.124359 4.806933 43 1 0 5.603530 6.368719 4.913131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224063 0.000000 3 F 5.952984 5.301894 0.000000 4 O 2.854457 4.922846 4.232155 0.000000 5 H 3.745772 5.083015 4.341831 0.977998 0.000000 6 N 7.611363 6.978016 4.045147 4.816362 4.107780 7 N 5.597823 5.964054 4.025668 2.744593 1.927279 8 N 5.648845 6.170675 2.986181 2.949437 2.509726 9 N 2.566254 5.587388 5.279364 4.211292 5.163081 10 N 9.354340 11.587373 12.176202 11.763952 12.727064 11 C 6.849800 6.465193 4.486108 4.014451 3.156547 12 C 6.914618 6.771664 3.020716 4.248825 3.758901 13 C 4.686634 6.137308 2.786615 2.416453 2.488880 14 C 3.359292 4.913880 2.986577 1.375416 1.905609 15 C 3.722016 3.690445 2.416082 2.489810 2.934040 16 C 3.610187 2.338424 3.610618 2.803388 3.144937 17 C 4.718633 1.343088 3.998913 4.128311 4.360629 18 C 5.634629 2.403332 3.561582 5.046335 5.314186 19 C 5.835994 3.590958 2.340164 4.873542 5.120594 20 C 5.123130 4.060934 1.350459 3.804174 4.059296 21 C 2.868389 4.870646 3.230868 2.398969 3.203999 22 C 1.742294 5.011694 4.644789 2.913014 3.868948 23 C 1.714274 6.001469 7.035593 4.523171 5.440922 24 C 2.542553 6.113045 6.605217 4.952457 5.915561 25 C 3.989084 7.098313 7.638277 6.409276 7.373843 26 C 4.705120 8.064010 8.986040 7.374996 8.331393 27 C 6.080358 9.112152 10.017949 8.709445 9.670724 28 C 6.766173 9.307402 9.884459 9.180407 10.144521 29 C 6.299508 8.495529 8.683339 8.434125 9.384237 30 C 4.982971 7.362004 7.477397 7.048902 7.998229 31 C 8.197001 10.550368 11.135438 10.608517 11.572082 32 H 7.362775 6.720662 5.450802 4.593380 3.650785 33 H 7.418102 7.265841 2.765454 4.940106 4.603231 34 H 3.020860 2.591360 4.491315 2.425979 2.778325 35 H 6.274929 2.662881 4.490537 6.025567 6.337820 36 H 3.733389 5.616201 3.004853 3.326092 4.055622 37 H 2.445906 6.601687 8.074297 5.293799 6.157399 38 H 4.432405 8.172535 9.342231 7.230557 8.160375 39 H 6.777058 9.925835 11.039219 9.501157 10.452922 40 H 7.123180 8.900192 8.808592 9.049960 9.979015 41 H 4.920203 6.863783 6.539465 6.602158 7.519553 42 H 5.271089 6.507946 2.255730 3.352236 3.524673 43 H 4.699067 6.964014 3.829170 2.596429 2.699484 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175146 6.619203 6.149927 0.000000 10 N 15.668695 14.236183 13.682717 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402977 12 C 1.323061 2.200113 1.340256 7.189607 14.597783 13 C 3.609666 2.432576 1.452942 4.916528 12.379621 14 C 4.478743 2.870027 2.437647 3.778854 11.382426 15 C 4.913451 3.728947 3.282256 3.579528 10.929443 16 C 5.530367 4.205568 4.195343 3.980783 11.040899 17 C 6.108861 5.151357 5.125999 4.764315 11.229097 18 C 6.373872 5.821762 5.496604 5.025706 11.067567 19 C 5.639616 5.341315 4.740251 4.988500 11.295433 20 C 4.749666 4.256193 3.530708 4.471239 11.374449 21 C 5.772043 4.328662 3.757657 2.408992 9.955199 22 C 7.079473 5.392765 5.045892 1.301639 8.877445 23 C 9.190763 7.256626 7.183430 2.307229 7.767360 24 C 9.294697 7.566483 7.257185 1.377042 6.865472 25 C 10.620210 8.979684 8.586985 2.459618 5.389694 26 C 11.800621 10.040464 9.745579 3.737151 4.831700 27 C 13.033124 11.342325 10.983103 4.876845 3.509231 28 C 13.203845 11.689786 11.194420 5.074749 2.595180 29 C 12.168897 10.801828 10.209783 4.229915 3.509901 30 C 10.843292 9.428397 8.869426 2.846414 4.832565 31 C 14.561412 13.095684 12.565204 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556622 16.150033 33 H 2.150959 3.228113 2.128696 7.337061 14.521058 34 H 5.849675 4.197018 4.458628 4.079574 11.144170 35 H 7.404767 6.902270 6.580431 5.470597 10.794001 36 H 6.019960 4.874826 4.031711 2.575212 9.733827 37 H 10.052287 8.035297 8.076488 3.350152 7.730072 38 H 11.846861 9.955580 9.788752 4.091100 5.632997 39 H 13.944169 12.180121 11.881839 5.839024 3.491787 40 H 12.482374 11.275149 10.588591 4.862776 3.493093 41 H 10.065197 8.802949 8.150299 2.480569 5.648540 42 H 3.934050 3.307953 2.069108 4.966082 12.169213 43 H 4.155829 2.792444 2.085175 5.146340 12.506317 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054938 3.612945 1.517824 0.000000 15 C 4.648308 4.115878 2.694935 1.576179 0.000000 16 C 5.027089 5.030183 3.891594 2.589792 1.477062 17 C 5.737480 5.718900 4.986135 3.826821 2.449091 18 C 6.304454 5.854484 5.307239 4.375572 2.812551 19 C 5.799496 4.950671 4.520049 3.903512 2.440595 20 C 4.869305 3.899451 3.187470 2.689089 1.467800 21 C 5.471858 4.787245 2.599106 1.467586 1.586037 22 C 6.607364 6.172971 3.887437 2.619800 2.679882 23 C 8.505728 8.405345 6.089170 4.793030 4.887760 24 C 8.792852 8.376995 6.049970 4.835028 4.714242 25 C 10.190599 9.648027 7.335086 6.190037 5.939847 26 C 11.280836 10.866055 8.499034 7.333468 7.180812 27 C 12.570754 12.058854 9.709662 8.584825 8.346718 28 C 12.874730 12.167452 9.904965 8.852591 8.465648 29 C 11.940607 11.100746 8.933453 7.939703 7.450642 30 C 10.577308 9.797475 7.604983 6.570284 6.121330 31 C 14.269988 13.503940 11.266843 10.247657 9.819874 32 H 1.080236 3.137226 4.463162 4.871251 5.415302 33 H 3.151148 1.079554 2.875935 4.062153 4.426016 34 H 5.111415 5.455364 4.160072 2.758438 2.217991 35 H 7.357934 6.902335 6.352154 5.383924 3.811581 36 H 5.944015 4.883076 2.756831 2.175855 2.211829 37 H 9.280392 9.329733 7.031201 5.733944 5.865830 38 H 11.216997 10.979256 8.583639 7.387443 7.379614 39 H 13.424739 12.994867 10.614517 9.476348 9.296444 40 H 12.362275 11.380572 9.328241 8.420027 7.829778 41 H 9.898654 8.991814 6.910754 5.949472 5.391907 42 H 4.146412 2.666621 1.086123 2.177527 2.913914 43 H 3.904322 3.175802 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639226 3.739881 4.070974 3.655340 2.644568 22 C 3.098709 4.144585 4.660775 4.595732 3.858132 23 C 4.749013 5.604991 6.334505 6.635177 6.124401 24 C 4.811396 5.542667 5.966611 6.145828 5.721622 25 C 6.043956 6.588927 6.820171 7.023072 6.761751 26 C 7.161137 7.706984 8.047625 8.346259 8.090301 27 C 8.347430 8.780931 8.986873 9.287722 9.134578 28 C 8.575591 8.889841 8.868621 9.090877 9.046417 29 C 7.677614 7.950243 7.780234 7.900437 7.887816 30 C 6.370740 6.748987 6.679507 6.776602 6.657954 31 C 9.930851 10.168233 10.061443 10.287598 10.318177 32 H 5.552596 6.185635 6.878992 6.532091 5.709933 33 H 5.514310 6.117229 6.007259 4.923599 3.922181 34 H 1.082048 2.112146 3.396917 3.863787 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478095 4.393596 4.389314 3.711924 2.709434 37 H 5.579439 6.380684 7.197270 7.603386 7.135741 38 H 7.264139 7.900869 8.421294 8.772883 8.435981 39 H 9.232935 9.676679 9.953518 10.304660 10.143019 40 H 8.135337 8.303511 7.946613 7.991608 8.076153 41 H 5.778285 6.116218 5.891918 5.864606 5.767099 42 H 4.308442 5.250509 5.277284 4.279115 2.972926 43 H 4.677028 5.874029 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539610 1.475930 0.000000 26 C 6.093735 4.721153 3.028611 2.508383 1.400587 27 C 7.279502 5.973870 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209333 4.270314 2.794514 29 C 6.492416 5.521796 4.950470 3.765377 2.422025 30 C 5.132772 4.136954 3.768390 2.486258 1.400036 31 C 8.829587 7.727410 6.620470 5.705550 4.229765 32 H 6.297056 7.320488 9.048922 9.455297 10.881071 33 H 5.004231 6.457187 8.793355 8.604238 9.780482 34 H 2.955119 3.066148 4.302760 4.668337 5.993428 35 H 4.916760 5.316840 6.744179 6.290530 6.954571 36 H 1.085129 2.129934 4.480061 3.913370 4.952059 37 H 4.931858 3.482862 1.080094 2.211295 2.943435 38 H 6.288315 4.840447 2.737645 2.738091 2.162679 39 H 8.220293 6.865255 5.071066 4.653253 3.404501 40 H 6.953426 6.157560 5.889795 4.632796 3.404734 41 H 4.484236 3.744113 4.035087 2.678957 2.147580 42 H 2.758802 4.154202 6.486342 6.218794 7.371943 43 H 3.081955 4.118638 6.094778 6.157266 7.448089 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914073 13.229638 13.601020 12.716247 11.343644 33 H 11.051740 12.176304 12.170677 11.035425 9.787377 34 H 6.966141 8.225442 8.627733 7.874544 6.548983 35 H 8.135634 8.953987 8.743206 7.664230 6.696408 36 H 6.254274 7.324229 7.326285 6.256830 4.969243 37 H 2.922790 4.252808 5.282604 5.303614 4.304188 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612765 9.734912 9.782079 8.715200 7.447393 43 H 8.515119 9.743150 10.027336 9.145535 7.828127 31 32 33 34 35 31 C 0.000000 32 H 15.008781 0.000000 33 H 13.459413 4.166778 0.000000 34 H 10.014482 5.505080 6.080287 0.000000 35 H 9.845708 7.895464 7.002108 4.191046 0.000000 36 H 8.644336 6.866971 4.866060 3.964624 5.170749 37 H 6.622289 9.745366 9.771666 5.007316 7.547365 38 H 4.583020 11.782023 11.258130 6.909659 8.579270 39 H 2.675573 14.046866 13.148577 9.030523 9.907969 40 H 2.676266 13.178799 11.221711 8.456105 7.752663 41 H 4.596075 10.709183 8.915588 6.111997 5.939273 42 H 11.090705 5.195540 2.573253 4.784616 6.269202 43 H 11.391908 4.810911 3.530581 4.754608 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591045 2.279950 0.000000 39 H 8.313206 4.706320 2.453945 0.000000 40 H 6.588386 6.321212 4.956457 4.302970 0.000000 41 H 4.192273 4.776097 4.296114 4.955309 2.475528 42 H 2.492067 7.491972 8.824299 10.689308 8.994968 43 H 3.226165 6.971178 8.516661 10.593763 9.603721 41 42 43 41 H 0.000000 42 H 6.655179 0.000000 43 H 7.230218 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257178 0.0643489 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7251443624 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6910007041 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000023 0.000021 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1865 1797. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2500 1723. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001390 -0.000000104 -0.000000123 2 9 -0.000000431 -0.000001792 -0.000000080 3 9 -0.000001225 0.000001177 0.000000107 4 8 0.000001098 0.000000612 0.000000026 5 1 0.000001308 0.000000765 -0.000000166 6 7 -0.000000013 0.000002010 0.000000109 7 7 0.000000815 0.000001406 0.000000031 8 7 0.000000175 0.000001854 -0.000000094 9 7 0.000000183 -0.000000242 -0.000000141 10 7 -0.000001146 -0.000001945 0.000000075 11 6 0.000000915 0.000001685 -0.000000138 12 6 0.000000148 0.000002033 0.000000130 13 6 0.000000236 0.000001628 0.000000121 14 6 0.000000554 0.000001250 -0.000000072 15 6 -0.000000507 -0.000000063 0.000000127 16 6 0.000000120 -0.000000502 -0.000000061 17 6 -0.000000036 -0.000000991 0.000000120 18 6 -0.000001470 -0.000000999 0.000000110 19 6 -0.000001597 -0.000000028 0.000000119 20 6 -0.000000733 0.000000317 0.000000017 21 6 -0.000000220 0.000000506 0.000000053 22 6 0.000000517 0.000000163 -0.000000051 23 6 0.000001114 -0.000000805 -0.000000034 24 6 0.000000460 -0.000000549 -0.000000075 25 6 0.000000153 -0.000000897 0.000000012 26 6 0.000000516 -0.000001223 0.000000016 27 6 0.000000262 -0.000001351 -0.000000110 28 6 -0.000000555 -0.000001361 0.000000126 29 6 -0.000000999 -0.000001216 0.000000221 30 6 -0.000000616 -0.000000703 0.000000072 31 6 -0.000000781 -0.000001769 -0.000000225 32 1 0.000001136 0.000001450 -0.000000061 33 1 -0.000000674 0.000002402 0.000000060 34 1 0.000000644 -0.000000553 -0.000000068 35 1 -0.000001609 -0.000001376 0.000000096 36 1 -0.000000416 0.000000942 0.000000013 37 1 0.000001610 -0.000001107 -0.000000124 38 1 0.000001136 -0.000001305 -0.000000172 39 1 0.000000562 -0.000001775 -0.000000122 40 1 -0.000001538 -0.000001024 0.000000104 41 1 -0.000000950 -0.000000523 0.000000072 42 1 -0.000000278 0.000001931 0.000000044 43 1 0.000000743 0.000002071 -0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002402 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 0.000000360 RMS 0.000000091 Search for a local minimum. Step number 206 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= 1.64D-11 DEPred=-6.17D-12 R=-2.65D+00 Trust test=-2.65D+00 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.99400435D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19442 0.80558 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 -0.00000 0.00000 2.53807 R4 2.55200 -0.00000 -0.00000 0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 -0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 -0.00000 0.00000 2.50022 R9 2.55987 0.00000 -0.00000 0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53272 -0.00000 -0.00000 0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 -0.00000 0.00000 2.60223 R15 2.19195 0.00000 -0.00000 0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 -0.00000 -0.00000 0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 -0.00000 -0.00000 -0.00000 2.97854 R22 2.77333 -0.00000 0.00000 -0.00000 0.00000 2.77334 R23 2.79124 -0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 0.00000 -0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 0.00000 -0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 0.00000 -0.00000 0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 -0.00000 0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 -0.00000 0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 -0.00000 0.00000 1.91029 A6 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 0.00000 -0.00000 2.27729 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 -0.00000 0.00000 2.00039 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 -0.00000 0.00000 2.14411 A15 1.92440 0.00000 -0.00000 0.00000 -0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 -0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 -0.00000 0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 0.00000 -0.00000 0.00000 2.11269 A26 2.02454 -0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 0.00000 -0.00000 2.16552 A28 1.95272 0.00000 -0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 0.00000 -0.00000 0.00000 2.07616 A30 2.09336 0.00000 -0.00000 0.00000 -0.00000 2.09336 A31 2.09810 0.00000 -0.00000 0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 -0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 -0.00000 0.00000 0.00000 0.00000 2.11886 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 0.00000 0.00000 -0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 0.00000 -0.00000 0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 -0.00000 0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 0.00000 -0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 0.00000 -0.00000 2.07312 A64 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 -0.00000 0.00000 2.09549 A67 2.09702 0.00000 -0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 0.00000 -0.00000 2.09371 A70 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 -0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 0.00000 -0.00000 0.00000 2.07990 A75 2.09559 0.00000 -0.00000 0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 0.00000 0.00000 -0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 -0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84933 -0.00000 -0.00001 -0.00000 -0.00001 -0.84934 D6 1.68033 0.00000 -0.00001 0.00000 -0.00001 1.68032 D7 2.90252 -0.00000 -0.00001 0.00000 -0.00001 2.90251 D8 -0.00796 0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 -0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 0.00000 0.00000 3.11802 D14 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 -0.00000 -0.00000 -0.00000 -0.00000 0.01966 D20 -0.84167 0.00000 0.00001 0.00000 0.00001 -0.84166 D21 -2.99533 0.00000 0.00001 0.00000 0.00001 -2.99532 D22 1.21491 0.00000 0.00001 0.00000 0.00001 1.21493 D23 2.27160 0.00000 0.00001 0.00000 0.00002 2.27162 D24 0.11795 0.00000 0.00001 0.00000 0.00002 0.11796 D25 -1.95500 0.00000 0.00001 0.00000 0.00002 -1.95498 D26 -0.00365 -0.00000 -0.00000 0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 0.00000 -0.00000 -3.13043 D28 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 -0.00000 0.00000 -3.13482 D30 1.17677 0.00000 0.00000 -0.00000 0.00000 1.17678 D31 -1.31006 0.00000 0.00000 -0.00000 0.00000 -1.31006 D32 -2.61582 -0.00000 0.00000 -0.00000 0.00000 -2.61581 D33 -2.99542 0.00000 0.00000 -0.00000 0.00000 -2.99542 D34 0.80093 0.00000 0.00000 -0.00000 0.00000 0.80093 D35 -0.50483 -0.00000 0.00000 -0.00000 0.00000 -0.50483 D36 -0.89807 0.00000 0.00000 -0.00000 0.00000 -0.89807 D37 2.89828 0.00000 0.00000 -0.00000 0.00000 2.89829 D38 1.59253 -0.00000 0.00000 -0.00000 0.00000 1.59253 D39 -0.03306 0.00000 -0.00000 0.00000 -0.00000 -0.03307 D40 -2.58384 0.00000 -0.00000 0.00000 -0.00000 -2.58384 D41 2.44362 0.00000 -0.00000 0.00000 -0.00000 2.44362 D42 -0.10715 0.00000 -0.00000 0.00000 -0.00000 -0.10716 D43 0.08074 -0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 -0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 0.00000 0.00000 0.00000 0.00000 0.19780 D47 -2.87880 0.00000 -0.00000 -0.00000 -0.00000 -2.87880 D48 0.27920 0.00000 -0.00000 -0.00000 -0.00000 0.27920 D49 -0.25760 -0.00000 -0.00000 -0.00000 -0.00000 -0.25760 D50 2.90040 -0.00000 -0.00000 -0.00000 -0.00000 2.90039 D51 2.30481 -0.00000 -0.00001 -0.00000 -0.00001 2.30480 D52 -0.82038 0.00000 -0.00001 -0.00000 -0.00001 -0.82039 D53 0.02712 -0.00000 0.00001 0.00000 0.00001 0.02713 D54 3.06911 -0.00000 0.00001 0.00000 0.00001 3.06912 D55 -2.54457 0.00000 0.00001 0.00000 0.00001 -2.54456 D56 0.49742 0.00000 0.00001 0.00000 0.00001 0.49742 D57 1.18260 0.00000 0.00001 0.00000 0.00001 1.18261 D58 -2.05859 -0.00000 0.00001 0.00000 0.00001 -2.05859 D59 -0.23421 -0.00000 0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 -0.00000 0.00000 0.00000 0.00000 -2.57214 D61 2.28111 -0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 -0.00000 0.00000 -0.00000 0.00000 3.12939 D64 -0.20668 -0.00000 0.00000 -0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 -0.00000 0.00000 0.00000 2.91833 D67 -2.84724 0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46482 -0.00000 0.00000 0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 0.00000 -0.00000 -0.00000 -0.00000 2.70798 D73 2.79024 -0.00000 -0.00000 -0.00000 -0.00000 2.79024 D74 -0.24871 -0.00000 -0.00000 -0.00000 -0.00000 -0.24872 D75 -0.05477 -0.00000 -0.00001 -0.00000 -0.00001 -0.05478 D76 3.07015 -0.00000 -0.00001 -0.00000 -0.00001 3.07014 D77 1.28104 -0.00000 -0.00001 -0.00000 -0.00001 1.28103 D78 -1.87722 -0.00000 -0.00001 -0.00000 -0.00001 -1.87723 D79 -2.67221 -0.00000 -0.00001 0.00000 -0.00001 -2.67222 D80 0.45272 -0.00000 -0.00001 -0.00000 -0.00001 0.45271 D81 0.00751 0.00000 0.00000 -0.00000 0.00000 0.00751 D82 3.13898 0.00000 -0.00000 0.00000 -0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 -0.00000 -0.00000 -3.12192 D84 0.00956 -0.00000 -0.00000 0.00000 -0.00000 0.00956 D85 -2.95256 -0.00000 -0.00002 0.00000 -0.00002 -2.95258 D86 0.18961 -0.00000 -0.00002 0.00000 -0.00002 0.18959 D87 0.19958 -0.00000 -0.00002 -0.00000 -0.00002 0.19956 D88 -2.94144 -0.00000 -0.00002 -0.00000 -0.00002 -2.94146 D89 -3.13207 0.00000 0.00000 -0.00000 0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 -0.00000 0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 0.00000 -0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 -0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 -0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 -0.00000 0.00000 -0.00000 -0.00140 D102 -3.13976 0.00000 -0.00000 0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 0.00000 0.00000 -0.00000 0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 -0.00000 0.00000 -0.00166 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 -0.00000 0.00149 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 0.000017 0.000004 NO Predicted change in Energy=-4.129313D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721805 5.243766 7.310622 2 9 0 -1.084182 8.017425 3.886595 3 9 0 3.937965 9.708414 4.055845 4 8 0 3.114105 5.633791 4.849462 5 1 0 3.284145 5.418553 3.910719 6 7 0 5.213050 7.482203 0.928340 7 7 0 4.354765 6.046540 2.436333 8 7 0 4.959650 7.083872 3.063288 9 7 0 2.065429 7.505619 8.473205 10 7 0 -0.534356 9.408724 15.377006 11 6 0 4.530795 6.334516 1.159230 12 6 0 5.460311 7.926983 2.149620 13 6 0 4.959977 7.156856 4.514395 14 6 0 3.561064 6.918545 5.052948 15 6 0 2.448738 8.030803 4.953218 16 6 0 1.090563 7.559622 4.614006 17 6 0 0.150177 8.435682 4.211099 18 6 0 0.392171 9.854496 4.357294 19 6 0 1.681675 10.263474 4.334109 20 6 0 2.691143 9.395234 4.469474 21 6 0 3.116198 7.540181 6.305733 22 6 0 2.334980 6.873596 7.367695 23 6 0 1.062597 5.467380 8.877203 24 6 0 1.343717 6.721204 9.345026 25 6 0 0.941889 7.282065 10.649763 26 6 0 0.408159 6.470608 11.658880 27 6 0 0.024713 7.012444 12.875010 28 6 0 0.177398 8.385444 13.100766 29 6 0 0.716140 9.205946 12.103697 30 6 0 1.093984 8.652877 10.890260 31 6 0 -0.216158 8.951375 14.359648 32 1 0 4.154095 5.693287 0.375756 33 1 0 5.983941 8.833294 2.413906 34 1 0 0.855415 6.507555 4.707206 35 1 0 -0.445394 10.491013 4.637765 36 1 0 3.761023 8.313043 6.711181 37 1 0 0.503660 4.675710 9.354122 38 1 0 0.298282 5.402920 11.505197 39 1 0 -0.386253 6.376964 13.651006 40 1 0 0.835034 10.268808 12.280762 41 1 0 1.511583 9.282067 10.113537 42 1 0 5.357474 8.124369 4.806936 43 1 0 5.603532 6.368729 4.913136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224051 0.000000 3 F 5.952984 5.301892 0.000000 4 O 2.854457 4.922848 4.232154 0.000000 5 H 3.745770 5.083011 4.341826 0.977998 0.000000 6 N 7.611367 6.978027 4.045139 4.816367 4.107787 7 N 5.597823 5.964041 4.025651 2.744593 1.927280 8 N 5.648848 6.170677 2.986173 2.949439 2.509730 9 N 2.566253 5.587396 5.279372 4.211291 5.163079 10 N 9.354340 11.587389 12.176212 11.763951 12.727063 11 C 6.849802 6.465189 4.486091 4.014454 3.156552 12 C 6.914624 6.771680 3.020717 4.248830 3.758908 13 C 4.686636 6.137310 2.786615 2.416453 2.488883 14 C 3.359293 4.913881 2.986577 1.375416 1.905609 15 C 3.722011 3.690445 2.416082 2.489808 2.934035 16 C 3.610179 2.338424 3.610616 2.803388 3.144931 17 C 4.718621 1.343088 3.998911 4.128313 4.360625 18 C 5.634616 2.403332 3.561582 5.046335 5.314182 19 C 5.835984 3.590957 2.340164 4.873541 5.120588 20 C 5.123126 4.060934 1.350458 3.804173 4.059291 21 C 2.868389 4.870645 3.230872 2.398969 3.203998 22 C 1.742294 5.011694 4.644793 2.913013 3.868946 23 C 1.714274 6.001464 7.035596 4.523171 5.440921 24 C 2.542552 6.113048 6.605224 4.952457 5.915560 25 C 3.989084 7.098321 7.638285 6.409276 7.373842 26 C 4.705120 8.064003 8.986047 7.374996 8.331392 27 C 6.080358 9.112148 10.017957 8.709445 9.670723 28 C 6.766174 9.307416 9.884468 9.180406 10.144520 29 C 6.299508 8.495559 8.683349 8.434124 9.384236 30 C 4.982972 7.362034 7.477407 7.048901 7.998228 31 C 8.197001 10.550382 11.135448 10.608517 11.572081 32 H 7.362775 6.720650 5.450781 4.593382 3.650788 33 H 7.418109 7.265867 2.765469 4.940112 4.603238 34 H 3.020855 2.591360 4.491313 2.425980 2.778317 35 H 6.274912 2.662883 4.490537 6.025566 6.337815 36 H 3.733390 5.616199 3.004859 3.326092 4.055622 37 H 2.445906 6.601679 8.074299 5.293798 6.157398 38 H 4.432404 8.172512 9.342238 7.230558 8.160375 39 H 6.777058 9.925822 11.039227 9.501157 10.452921 40 H 7.123180 8.900234 8.808603 9.049959 9.979014 41 H 4.920204 6.863828 6.539475 6.602157 7.519552 42 H 5.271092 6.507949 2.255736 3.352236 3.524675 43 H 4.699073 6.964015 3.829172 2.596427 2.699487 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175149 6.619199 6.149926 0.000000 10 N 15.668698 14.236179 13.682715 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402976 12 C 1.323061 2.200114 1.340256 7.189611 14.597785 13 C 3.609666 2.432576 1.452942 4.916525 12.379617 14 C 4.478745 2.870022 2.437647 3.778854 11.382426 15 C 4.913453 3.728934 3.282254 3.579533 10.929450 16 C 5.530373 4.205554 4.195342 3.980791 11.040911 17 C 6.108871 5.151344 5.126001 4.764321 11.229109 18 C 6.373882 5.821750 5.496605 5.025708 11.067575 19 C 5.639622 5.341301 4.740250 4.988501 11.295440 20 C 4.749667 4.256178 3.530705 4.471244 11.374457 21 C 5.772045 4.328657 3.757657 2.408992 9.955199 22 C 7.079476 5.392762 5.045892 1.301639 8.877445 23 C 9.190767 7.256625 7.183431 2.307229 7.767360 24 C 9.294700 7.566480 7.257185 1.377042 6.865472 25 C 10.620213 8.979681 8.586984 2.459618 5.389694 26 C 11.800626 10.040463 9.745581 3.737153 4.831700 27 C 13.033128 11.342323 10.983105 4.876846 3.509231 28 C 13.203848 11.689782 11.194418 5.074749 2.595180 29 C 12.168899 10.801822 10.209779 4.229913 3.509901 30 C 10.843294 9.428392 8.869422 2.846412 4.832565 31 C 14.561414 13.095680 12.565202 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556620 16.150032 33 H 2.150959 3.228113 2.128696 7.337068 14.521063 34 H 5.849680 4.197005 4.458627 4.079585 11.144186 35 H 7.404779 6.902258 6.580432 5.470595 10.794006 36 H 6.019960 4.874822 4.031711 2.575209 9.733823 37 H 10.052291 8.035296 8.076490 3.350152 7.730073 38 H 11.846867 9.955581 9.788758 4.091103 5.632997 39 H 13.944173 12.180120 11.881842 5.839026 3.491787 40 H 12.482375 11.275142 10.588584 4.862774 3.493093 41 H 10.065198 8.802942 8.150291 2.480565 5.648540 42 H 3.934049 3.307953 2.069108 4.966079 12.169207 43 H 4.155827 2.792450 2.085175 5.146337 12.506310 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054936 3.612949 1.517824 0.000000 15 C 4.648300 4.115885 2.694935 1.576178 0.000000 16 C 5.027082 5.030193 3.891595 2.589792 1.477063 17 C 5.737474 5.718915 4.986137 3.826822 2.449091 18 C 6.304449 5.854501 5.307240 4.375572 2.812551 19 C 5.799487 4.950684 4.520049 3.903509 2.440594 20 C 4.869294 3.899459 3.187469 2.689088 1.467800 21 C 5.471856 4.787250 2.599106 1.467586 1.586037 22 C 6.607363 6.172975 3.887437 2.619800 2.679882 23 C 8.505730 8.405350 6.089171 4.793031 4.887759 24 C 8.792852 8.376999 6.049969 4.835029 4.714244 25 C 10.190599 9.648030 7.335083 6.190037 5.939851 26 C 11.280837 10.866061 8.499037 7.333470 7.180813 27 C 12.570754 12.058860 9.709663 8.584826 8.346720 28 C 12.874730 12.167455 9.904961 8.852591 8.465654 29 C 11.940606 11.100746 8.933444 7.939702 7.450652 30 C 10.577307 9.797475 7.604974 6.570282 6.121340 31 C 14.269987 13.503942 11.266839 10.247656 9.819880 32 H 1.080236 3.137226 4.463162 4.871249 5.415291 33 H 3.151148 1.079554 2.875935 4.062160 4.426032 34 H 5.111408 5.455373 4.160072 2.758439 2.217991 35 H 7.357929 6.902352 6.352154 5.383922 3.811580 36 H 5.944012 4.883079 2.756833 2.175855 2.211829 37 H 9.280394 9.329738 7.031202 5.733945 5.865828 38 H 11.217000 10.979265 8.583648 7.387448 7.379611 39 H 13.424740 12.994874 10.614521 9.476351 9.296444 40 H 12.362272 11.380570 9.328229 8.420024 7.829790 41 H 9.898653 8.991812 6.910741 5.949469 5.391922 42 H 4.146411 2.666620 1.086123 2.177527 2.913915 43 H 3.904324 3.175797 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781828 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338353 0.000000 21 C 2.639226 3.739879 4.070969 3.655336 2.644568 22 C 3.098711 4.144584 4.660771 4.595728 3.858133 23 C 4.749012 5.604985 6.334496 6.635170 6.124400 24 C 4.811402 5.542669 5.966609 6.145826 5.721625 25 C 6.043965 6.588933 6.820173 7.023074 6.761756 26 C 7.161136 7.706978 8.047614 8.346252 8.090303 27 C 8.347433 8.780929 8.986866 9.287718 9.134581 28 C 8.575603 8.889852 8.868627 9.090881 9.046424 29 C 7.677634 7.950266 7.780253 7.900451 7.887828 30 C 6.370760 6.749011 6.679526 6.776615 6.657965 31 C 9.930863 10.168244 10.061450 10.287604 10.318185 32 H 5.552584 6.185623 6.878980 6.532077 5.709918 33 H 5.514329 6.117254 6.007288 4.923626 3.922201 34 H 1.082048 2.112145 3.396918 3.863785 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478095 4.393593 4.389308 3.711918 2.709434 37 H 5.579436 6.380677 7.197259 7.603378 7.135739 38 H 7.264131 7.900851 8.421274 8.772871 8.435979 39 H 9.232932 9.676669 9.953504 10.304652 10.143019 40 H 8.135363 8.303544 7.946642 7.991628 8.076168 41 H 5.778315 6.116255 5.891951 5.864629 5.767115 42 H 4.308444 5.250512 5.277286 4.279116 2.972928 43 H 4.677028 5.874030 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539610 1.475930 0.000000 26 C 6.093737 4.721155 3.028610 2.508383 1.400587 27 C 7.279504 5.973871 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794514 29 C 6.492414 5.521795 4.950472 3.765377 2.422025 30 C 5.132770 4.136953 3.768392 2.486258 1.400036 31 C 8.829586 7.727410 6.620470 5.705550 4.229765 32 H 6.297053 7.320486 9.048922 9.455296 10.881070 33 H 5.004240 6.457194 8.793362 8.604245 9.780488 34 H 2.955122 3.066154 4.302763 4.668346 5.993440 35 H 4.916753 5.316832 6.744165 6.290524 6.954569 36 H 1.085129 2.129934 4.480062 3.913369 4.952057 37 H 4.931858 3.482863 1.080094 2.211295 2.943436 38 H 6.288319 4.840450 2.737642 2.738092 2.162679 39 H 8.220296 6.865257 5.071065 4.653253 3.404501 40 H 6.953422 6.157559 5.889797 4.632796 3.404734 41 H 4.484231 3.744111 4.035090 2.678957 2.147580 42 H 2.758802 4.154201 6.486342 6.218792 7.371940 43 H 3.081957 4.118638 6.094780 6.157264 7.448086 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914073 13.229637 13.601019 12.716246 11.343643 33 H 11.051749 12.176313 12.170682 11.035427 9.787380 34 H 6.966144 8.225448 8.627748 7.874566 6.549006 35 H 8.135617 8.953974 8.743208 7.664249 6.696426 36 H 6.254277 7.324231 7.326282 6.256822 4.969234 37 H 2.922788 4.252807 5.282606 5.303617 4.304192 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392273 2.144589 1.083313 42 H 8.612768 9.734913 9.782074 8.715189 7.447382 43 H 8.515123 9.743152 10.027330 9.145522 7.828114 31 32 33 34 35 31 C 0.000000 32 H 15.008779 0.000000 33 H 13.459417 4.166778 0.000000 34 H 10.014497 5.505068 6.080302 0.000000 35 H 9.845712 7.895453 7.002138 4.191046 0.000000 36 H 8.644332 6.866967 4.866066 3.964627 5.170740 37 H 6.622291 9.745367 9.771673 5.007316 7.547349 38 H 4.583019 11.782022 11.258142 6.909652 8.579241 39 H 2.675574 14.046865 13.148587 9.030523 9.907947 40 H 2.676266 13.178798 11.221711 8.456133 7.752695 41 H 4.596074 10.709183 8.915588 6.112029 5.939309 42 H 11.090700 5.195540 2.573252 4.784618 6.269203 43 H 11.391902 4.810915 3.530573 4.754608 7.325200 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591054 2.279943 0.000000 39 H 8.313211 4.706317 2.453945 0.000000 40 H 6.588373 6.321216 4.956457 4.302970 0.000000 41 H 4.192257 4.776102 4.296115 4.955309 2.475528 42 H 2.492068 7.491973 8.824308 10.689312 8.994952 43 H 3.226168 6.971181 8.516674 10.593770 9.603702 41 42 43 41 H 0.000000 42 H 6.655161 0.000000 43 H 7.230198 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257177 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7251593476 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6910156877 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000017 -0.000016 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1700 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1772 1312. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001329 -0.000000281 -0.000000105 2 9 -0.000000163 -0.000001718 0.000000000 3 9 -0.000001245 0.000001139 0.000000142 4 8 0.000001156 0.000000659 -0.000000100 5 1 0.000001285 0.000000786 -0.000000059 6 7 0.000000103 0.000002044 -0.000000024 7 7 0.000001025 0.000001471 -0.000000049 8 7 0.000000291 0.000001750 0.000000037 9 7 0.000000012 -0.000000095 0.000000042 10 7 -0.000001145 -0.000001919 0.000000088 11 6 0.000000765 0.000001610 0.000000005 12 6 -0.000000160 0.000002102 0.000000075 13 6 0.000000320 0.000001750 -0.000000044 14 6 0.000000373 0.000000714 -0.000000029 15 6 -0.000000198 0.000000439 -0.000000024 16 6 0.000000063 -0.000000539 0.000000014 17 6 -0.000000588 -0.000001050 -0.000000001 18 6 -0.000001301 -0.000000963 0.000000072 19 6 -0.000001358 -0.000000113 0.000000115 20 6 -0.000001025 0.000000391 0.000000076 21 6 0.000000060 0.000000590 0.000000015 22 6 0.000000399 0.000000029 -0.000000040 23 6 0.000001239 -0.000000700 -0.000000117 24 6 0.000000443 -0.000000614 -0.000000036 25 6 0.000000142 -0.000000860 -0.000000038 26 6 0.000000613 -0.000001221 -0.000000080 27 6 0.000000282 -0.000001460 -0.000000023 28 6 -0.000000538 -0.000001416 0.000000044 29 6 -0.000001007 -0.000001078 0.000000070 30 6 -0.000000676 -0.000000810 0.000000036 31 6 -0.000000839 -0.000001746 -0.000000051 32 1 0.000001172 0.000001436 -0.000000070 33 1 -0.000000678 0.000002430 0.000000104 34 1 0.000000643 -0.000000679 -0.000000053 35 1 -0.000001678 -0.000001379 0.000000090 36 1 -0.000000403 0.000000934 0.000000064 37 1 0.000001648 -0.000001055 -0.000000156 38 1 0.000001222 -0.000001286 -0.000000115 39 1 0.000000645 -0.000001774 -0.000000082 40 1 -0.000001619 -0.000001008 0.000000096 41 1 -0.000001028 -0.000000513 0.000000060 42 1 -0.000000294 0.000001935 0.000000063 43 1 0.000000715 0.000002071 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002430 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 0.000000127 RMS 0.000000031 Search for a local minimum. Step number 207 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= 9.55D-12 DEPred=-4.13D-11 R=-2.31D-01 Trust test=-2.31D-01 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.94779524D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79828 0.20172 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000547 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 -0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 -0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 -0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 0.00000 -0.00000 0.00000 -0.00000 2.04135 R17 2.04006 0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 0.00000 -0.00000 -0.00000 2.06517 R21 2.97854 0.00000 0.00000 0.00000 0.00000 2.97855 R22 2.77334 0.00000 -0.00000 -0.00000 -0.00000 2.77334 R23 2.79124 0.00000 -0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 0.00000 0.00000 -0.00000 0.00000 2.04477 R28 2.73388 0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 -0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 -0.00000 0.00000 2.79168 R33 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 -0.00000 0.00000 2.61820 R40 2.04898 0.00000 -0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 -0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 0.00000 -0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 -0.00000 0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 0.00000 -0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 -0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 -0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 -0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 -0.00000 -0.00000 2.11435 A25 2.11269 -0.00000 -0.00000 0.00000 0.00000 2.11269 A26 2.02454 -0.00000 -0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 0.00000 0.00000 2.07616 A30 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A31 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 0.00000 -0.00000 0.00000 0.00000 2.08312 A33 2.10185 0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 -0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 -0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 -0.00000 0.00000 -0.00000 -0.00000 2.02696 A46 2.12946 0.00000 -0.00000 0.00000 -0.00000 2.12946 A47 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 -0.00000 0.00000 -0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 0.00000 -0.00000 2.24898 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 -0.00000 0.00000 -0.00000 0.00000 2.07819 A57 2.20792 0.00000 -0.00000 0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 -0.00000 0.00000 0.00000 2.08788 A60 2.07705 -0.00000 0.00000 -0.00000 0.00000 2.07705 A61 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 -0.00000 0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 -0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 0.00000 -0.00000 0.00000 -0.00000 2.08846 A71 2.09532 0.00000 -0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 -0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 0.00000 -0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84934 0.00000 0.00000 0.00000 0.00001 -0.84933 D6 1.68032 -0.00000 0.00000 0.00000 0.00000 1.68033 D7 2.90251 0.00000 0.00000 0.00000 0.00000 2.90251 D8 -0.00796 0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11802 -0.00000 -0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01966 -0.00000 0.00000 0.00000 0.00000 0.01967 D20 -0.84166 -0.00000 -0.00000 -0.00001 -0.00001 -0.84167 D21 -2.99532 -0.00000 -0.00000 -0.00001 -0.00001 -2.99532 D22 1.21493 -0.00000 -0.00000 -0.00001 -0.00001 1.21492 D23 2.27162 -0.00000 -0.00000 -0.00001 -0.00001 2.27161 D24 0.11796 -0.00000 -0.00000 -0.00001 -0.00001 0.11795 D25 -1.95498 -0.00000 -0.00000 -0.00001 -0.00001 -1.95499 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 -0.00000 0.00000 -3.13043 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13483 D30 1.17678 -0.00000 -0.00000 -0.00000 -0.00000 1.17677 D31 -1.31006 -0.00000 -0.00000 0.00000 -0.00000 -1.31006 D32 -2.61581 0.00000 -0.00000 0.00000 -0.00000 -2.61581 D33 -2.99542 -0.00000 -0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 -0.00000 0.00000 0.00000 0.80093 D35 -0.50483 0.00000 -0.00000 0.00000 0.00000 -0.50483 D36 -0.89807 -0.00000 -0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 -0.00000 0.00000 0.00000 2.89829 D38 1.59253 0.00000 -0.00000 0.00000 0.00000 1.59253 D39 -0.03307 -0.00000 0.00000 -0.00000 -0.00000 -0.03307 D40 -2.58384 -0.00000 0.00000 -0.00000 -0.00000 -2.58384 D41 2.44362 -0.00000 0.00000 -0.00000 -0.00000 2.44362 D42 -0.10716 -0.00000 0.00000 -0.00000 -0.00000 -0.10716 D43 0.08074 0.00000 -0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 -0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 -0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 -0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 0.00000 0.00000 0.00000 0.00000 -2.87880 D48 0.27920 0.00000 0.00000 0.00000 0.00000 0.27920 D49 -0.25760 0.00000 0.00000 0.00000 0.00000 -0.25760 D50 2.90039 0.00000 0.00000 0.00000 0.00000 2.90040 D51 2.30480 0.00000 0.00000 0.00000 0.00001 2.30481 D52 -0.82039 0.00000 0.00000 0.00000 0.00000 -0.82038 D53 0.02713 -0.00000 -0.00000 -0.00001 -0.00001 0.02713 D54 3.06912 0.00000 -0.00000 -0.00000 -0.00000 3.06911 D55 -2.54456 -0.00000 -0.00000 -0.00000 -0.00001 -2.54457 D56 0.49742 -0.00000 -0.00000 -0.00000 -0.00000 0.49742 D57 1.18261 -0.00000 -0.00000 -0.00001 -0.00001 1.18261 D58 -2.05859 -0.00000 -0.00000 -0.00000 -0.00001 -2.05859 D59 -0.23421 0.00000 -0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57214 0.00000 -0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 0.00000 -0.00000 0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 0.00000 0.00000 0.00000 -0.05683 D63 3.12939 -0.00000 -0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 0.00000 -0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 -0.00000 -0.00000 -2.84724 D68 0.46482 -0.00000 -0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00000 0.00000 2.70798 D73 2.79024 0.00000 0.00000 0.00000 0.00000 2.79024 D74 -0.24872 0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05478 0.00000 0.00000 -0.00000 0.00000 -0.05478 D76 3.07014 -0.00000 0.00000 -0.00000 -0.00000 3.07014 D77 1.28103 0.00000 0.00000 -0.00000 0.00000 1.28103 D78 -1.87723 0.00000 0.00000 -0.00000 0.00000 -1.87723 D79 -2.67222 0.00000 0.00000 -0.00000 0.00000 -2.67222 D80 0.45271 0.00000 0.00000 -0.00000 0.00000 0.45271 D81 0.00751 -0.00000 -0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13899 D83 -3.12192 0.00000 0.00000 0.00000 0.00000 -3.12192 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95258 0.00000 0.00000 0.00000 0.00000 -2.95257 D86 0.18959 0.00000 0.00000 0.00000 0.00000 0.18959 D87 0.19956 0.00000 0.00000 0.00000 0.00000 0.19956 D88 -2.94146 0.00000 0.00000 0.00000 0.00000 -2.94146 D89 -3.13207 -0.00000 -0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 0.00000 0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 0.00000 0.00000 -0.00000 0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 0.00000 0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 0.00000 0.00000 -0.00437 D105 0.00335 -0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 -0.00000 0.00000 0.00149 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 0.000005 0.000004 NO Predicted change in Energy=-4.280984D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721802 5.243767 7.310621 2 9 0 -1.084178 8.017428 3.886587 3 9 0 3.937971 9.708416 4.055856 4 8 0 3.114103 5.633792 4.849462 5 1 0 3.284147 5.418552 3.910721 6 7 0 5.213042 7.482204 0.928341 7 7 0 4.354772 6.046534 2.436335 8 7 0 4.959649 7.083871 3.063289 9 7 0 2.065428 7.505619 8.473206 10 7 0 -0.534352 9.408721 15.377009 11 6 0 4.530796 6.334512 1.159232 12 6 0 5.460301 7.926986 2.149620 13 6 0 4.959978 7.156855 4.514396 14 6 0 3.561064 6.918544 5.052949 15 6 0 2.448738 8.030805 4.953219 16 6 0 1.090565 7.559625 4.614005 17 6 0 0.150181 8.435685 4.211093 18 6 0 0.392175 9.854498 4.357286 19 6 0 1.681679 10.263477 4.334105 20 6 0 2.691145 9.395235 4.469476 21 6 0 3.116198 7.540181 6.305734 22 6 0 2.334979 6.873597 7.367695 23 6 0 1.062594 5.467381 8.877203 24 6 0 1.343716 6.721204 9.345026 25 6 0 0.941888 7.282064 10.649763 26 6 0 0.408163 6.470607 11.658881 27 6 0 0.024718 7.012442 12.875012 28 6 0 0.177399 8.385443 13.100768 29 6 0 0.716136 9.205946 12.103697 30 6 0 1.093979 8.652878 10.890259 31 6 0 -0.216155 8.951372 14.359650 32 1 0 4.154100 5.693279 0.375759 33 1 0 5.983924 8.833301 2.413905 34 1 0 0.855415 6.507558 4.707207 35 1 0 -0.445391 10.491017 4.637750 36 1 0 3.761024 8.313042 6.711182 37 1 0 0.503656 4.675711 9.354121 38 1 0 0.298288 5.402918 11.505200 39 1 0 -0.386245 6.376961 13.651009 40 1 0 0.835027 10.268808 12.280761 41 1 0 1.511574 9.282069 10.113535 42 1 0 5.357475 8.124367 4.806937 43 1 0 5.603531 6.368727 4.913137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224054 0.000000 3 F 5.952982 5.301894 0.000000 4 O 2.854457 4.922846 4.232154 0.000000 5 H 3.745771 5.083011 4.341830 0.977998 0.000000 6 N 7.611364 6.978013 4.045143 4.816364 4.107783 7 N 5.597823 5.964045 4.025662 2.744594 1.927280 8 N 5.648847 6.170672 2.986178 2.949438 2.509728 9 N 2.566253 5.587400 5.279366 4.211291 5.163080 10 N 9.354340 11.587399 12.176206 11.763951 12.727064 11 C 6.849801 6.465184 4.486102 4.014453 3.156550 12 C 6.914620 6.771665 3.020715 4.248827 3.758904 13 C 4.686636 6.137308 2.786615 2.416453 2.488881 14 C 3.359293 4.913880 2.986576 1.375416 1.905609 15 C 3.722011 3.690445 2.416082 2.489809 2.934038 16 C 3.610180 2.338424 3.610617 2.803387 3.144933 17 C 4.718624 1.343088 3.998912 4.128311 4.360626 18 C 5.634620 2.403332 3.561582 5.046334 5.314183 19 C 5.835987 3.590958 2.340164 4.873542 5.120591 20 C 5.123126 4.060934 1.350458 3.804174 4.059294 21 C 2.868389 4.870647 3.230868 2.398968 3.203998 22 C 1.742294 5.011697 4.644789 2.913013 3.868947 23 C 1.714274 6.001468 7.035592 4.523171 5.440922 24 C 2.542552 6.113054 6.605219 4.952457 5.915560 25 C 3.989084 7.098328 7.638279 6.409275 7.373842 26 C 4.705119 8.064013 8.986042 7.374996 8.331392 27 C 6.080358 9.112159 10.017951 8.709445 9.670723 28 C 6.766174 9.307425 9.884462 9.180406 10.144520 29 C 6.299508 8.495564 8.683343 8.434124 9.384237 30 C 4.982972 7.362038 7.477400 7.048901 7.998228 31 C 8.197001 10.550392 11.135441 10.608517 11.572081 32 H 7.362774 6.720650 5.450794 4.593381 3.650787 33 H 7.418104 7.265845 2.765457 4.940108 4.603234 34 H 3.020854 2.591360 4.491314 2.425979 2.778320 35 H 6.274919 2.662882 4.490537 6.025566 6.337817 36 H 3.733390 5.616201 3.004852 3.326092 4.055622 37 H 2.445906 6.601683 8.074296 5.293798 6.157398 38 H 4.432404 8.172523 9.342233 7.230557 8.160374 39 H 6.777058 9.925835 11.039221 9.501156 10.452921 40 H 7.123180 8.900238 8.808596 9.049959 9.979015 41 H 4.920204 6.863828 6.539469 6.602158 7.519554 42 H 5.271092 6.507947 2.255732 3.352236 3.524674 43 H 4.699073 6.964013 3.829171 2.596428 2.699484 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175146 6.619201 6.149926 0.000000 10 N 15.668695 14.236181 13.682715 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402976 12 C 1.323061 2.200114 1.340256 7.189607 14.597781 13 C 3.609666 2.432576 1.452942 4.916526 12.379616 14 C 4.478743 2.870025 2.437647 3.778854 11.382426 15 C 4.913449 3.728941 3.282254 3.579533 10.929450 16 C 5.530364 4.205560 4.195340 3.980792 11.040913 17 C 6.108858 5.151349 5.125997 4.764326 11.229117 18 C 6.373868 5.821754 5.496601 5.025715 11.067586 19 C 5.639613 5.341307 4.740249 4.988506 11.295447 20 C 4.749662 4.256186 3.530705 4.471244 11.374457 21 C 5.772043 4.328660 3.757657 2.408992 9.955198 22 C 7.079473 5.392764 5.045892 1.301639 8.877444 23 C 9.190763 7.256626 7.183431 2.307229 7.767360 24 C 9.294697 7.566482 7.257184 1.377042 6.865472 25 C 10.620210 8.979683 8.586983 2.459618 5.389694 26 C 11.800622 10.040464 9.745580 3.737152 4.831699 27 C 13.033125 11.342324 10.983104 4.876846 3.509231 28 C 13.203845 11.689784 11.194418 5.074749 2.595180 29 C 12.168896 10.801826 10.209779 4.229914 3.509901 30 C 10.843292 9.428395 8.869423 2.846412 4.832565 31 C 14.561411 13.095682 12.565202 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556621 16.150033 33 H 2.150959 3.228113 2.128696 7.337062 14.521057 34 H 5.849673 4.197011 4.458626 4.079583 11.144185 35 H 7.404764 6.902262 6.580428 5.470606 10.794025 36 H 6.019959 4.874824 4.031711 2.575210 9.733823 37 H 10.052287 8.035297 8.076489 3.350152 7.730073 38 H 11.846863 9.955581 9.788756 4.091103 5.632997 39 H 13.944170 12.180121 11.881841 5.839026 3.491787 40 H 12.482372 11.275146 10.588585 4.862775 3.493093 41 H 10.065196 8.802946 8.150293 2.480566 5.648540 42 H 3.934049 3.307953 2.069108 4.966080 12.169207 43 H 4.155829 2.792446 2.085175 5.146337 12.506310 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612946 1.517824 0.000000 15 C 4.648302 4.115878 2.694935 1.576179 0.000000 16 C 5.027082 5.030183 3.891594 2.589792 1.477062 17 C 5.737471 5.718900 4.986135 3.826821 2.449091 18 C 6.304446 5.854485 5.307239 4.375572 2.812551 19 C 5.799488 4.950672 4.520049 3.903511 2.440595 20 C 4.869298 3.899450 3.187470 2.689088 1.467800 21 C 5.471857 4.787246 2.599106 1.467586 1.586037 22 C 6.607363 6.172971 3.887437 2.619800 2.679883 23 C 8.505729 8.405347 6.089171 4.793031 4.887760 24 C 8.792852 8.376995 6.049969 4.835028 4.714245 25 C 10.190599 9.648027 7.335084 6.190037 5.939851 26 C 11.280836 10.866057 8.499036 7.333469 7.180813 27 C 12.570754 12.058856 9.709662 8.584826 8.346721 28 C 12.874730 12.167452 9.904961 8.852591 8.465655 29 C 11.940607 11.100743 8.933446 7.939702 7.450652 30 C 10.577307 9.797472 7.604976 6.570282 6.121340 31 C 14.269988 13.503939 11.266839 10.247656 9.819880 32 H 1.080236 3.137226 4.463162 4.871250 5.415295 33 H 3.151148 1.079554 2.875935 4.062155 4.426020 34 H 5.111409 5.455365 4.160072 2.758439 2.217991 35 H 7.357925 6.902336 6.352154 5.383923 3.811581 36 H 5.944013 4.883076 2.756833 2.175855 2.211829 37 H 9.280392 9.329735 7.031202 5.733945 5.865828 38 H 11.216998 10.979261 8.583646 7.387446 7.379613 39 H 13.424739 12.994870 10.614520 9.476349 9.296445 40 H 12.362274 11.380567 9.328231 8.420024 7.829789 41 H 9.898654 8.991810 6.910744 5.949469 5.391920 42 H 4.146412 2.666621 1.086123 2.177527 2.913915 43 H 3.904323 3.175801 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639226 3.739881 4.070973 3.655339 2.644568 22 C 3.098712 4.144587 4.660776 4.595732 3.858133 23 C 4.749013 5.604990 6.334502 6.635174 6.124400 24 C 4.811403 5.542674 5.966617 6.145831 5.721625 25 C 6.043966 6.588939 6.820181 7.023079 6.761756 26 C 7.161139 7.706986 8.047626 8.346260 8.090303 27 C 8.347436 8.780937 8.986878 9.287725 9.134581 28 C 8.575605 8.889859 8.868638 9.090888 9.046424 29 C 7.677634 7.950271 7.780261 7.900456 7.887827 30 C 6.370760 6.749014 6.679533 6.776620 6.657964 31 C 9.930865 10.168252 10.061461 10.287611 10.318185 32 H 5.552587 6.185624 6.878981 6.532081 5.709924 33 H 5.514314 6.117233 6.007265 4.923604 3.922185 34 H 1.082048 2.112146 3.396917 3.863787 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478095 4.393595 4.389312 3.711922 2.709433 37 H 5.579437 6.380681 7.197265 7.603382 7.135739 38 H 7.264135 7.900861 8.421286 8.772878 8.435980 39 H 9.232936 9.676679 9.953517 10.304660 10.143020 40 H 8.135363 8.303548 7.946649 7.991632 8.076167 41 H 5.778313 6.116256 5.891956 5.864632 5.767113 42 H 4.308443 5.250511 5.277286 4.279116 2.972928 43 H 4.677027 5.874029 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539610 1.475930 0.000000 26 C 6.093736 4.721155 3.028610 2.508383 1.400587 27 C 7.279503 5.973870 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794514 29 C 6.492414 5.521795 4.950471 3.765377 2.422025 30 C 5.132770 4.136953 3.768391 2.486258 1.400036 31 C 8.829586 7.727410 6.620470 5.705550 4.229765 32 H 6.297054 7.320486 9.048922 9.455297 10.881071 33 H 5.004233 6.457188 8.793357 8.604239 9.780482 34 H 2.955121 3.066152 4.302761 4.668345 5.993439 35 H 4.916759 5.316840 6.744176 6.290536 6.954583 36 H 1.085129 2.129934 4.480062 3.913369 4.952057 37 H 4.931858 3.482862 1.080094 2.211295 2.943436 38 H 6.288318 4.840449 2.737642 2.738092 2.162679 39 H 8.220295 6.865256 5.071065 4.653253 3.404501 40 H 6.953423 6.157559 5.889796 4.632796 3.404733 41 H 4.484232 3.744112 4.035089 2.678957 2.147580 42 H 2.758803 4.154202 6.486343 6.218793 7.371940 43 H 3.081957 4.118638 6.094781 6.157265 7.448086 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914073 13.229638 13.601020 12.716248 11.343645 33 H 11.051743 12.176306 12.170676 11.035422 9.787374 34 H 6.966145 8.225449 8.627747 7.874564 6.549003 35 H 8.135634 8.953993 8.743225 7.664263 6.696439 36 H 6.254276 7.324230 7.326282 6.256823 4.969235 37 H 2.922788 4.252807 5.282605 5.303616 4.304191 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392273 2.144589 1.083313 42 H 8.612767 9.734912 9.782074 8.715191 7.447384 43 H 8.515122 9.743151 10.027330 9.145523 7.828116 31 32 33 34 35 31 C 0.000000 32 H 15.008781 0.000000 33 H 13.459411 4.166778 0.000000 34 H 10.014497 5.505072 6.080290 0.000000 35 H 9.845730 7.895452 7.002114 4.191046 0.000000 36 H 8.644332 6.866968 4.866061 3.964625 5.170747 37 H 6.622290 9.745366 9.771668 5.007315 7.547359 38 H 4.583019 11.782022 11.258136 6.909654 8.579259 39 H 2.675573 14.046865 13.148581 9.030524 9.907967 40 H 2.676266 13.178801 11.221705 8.456130 7.752708 41 H 4.596074 10.709185 8.915583 6.112024 5.939318 42 H 11.090700 5.195540 2.573253 4.784617 6.269204 43 H 11.391901 4.810912 3.530579 4.754607 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591052 2.279944 0.000000 39 H 8.313209 4.706318 2.453945 0.000000 40 H 6.588375 6.321215 4.956457 4.302970 0.000000 41 H 4.192260 4.776101 4.296115 4.955309 2.475528 42 H 2.492068 7.491973 8.824306 10.689311 8.994955 43 H 3.226168 6.971181 8.516671 10.593767 9.603705 41 42 43 41 H 0.000000 42 H 6.655165 0.000000 43 H 7.230202 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257176 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7251084527 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6909647941 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2671. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2024 750. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2671. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2421 2004. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001343 -0.000000273 -0.000000130 2 9 -0.000000241 -0.000001732 -0.000000022 3 9 -0.000001188 0.000001138 0.000000072 4 8 0.000001166 0.000000645 -0.000000052 5 1 0.000001284 0.000000791 -0.000000105 6 7 0.000000119 0.000002011 0.000000064 7 7 0.000000848 0.000001471 -0.000000031 8 7 0.000000259 0.000001807 -0.000000023 9 7 0.000000036 -0.000000155 -0.000000017 10 7 -0.000001128 -0.000001962 -0.000000023 11 6 0.000000805 0.000001641 -0.000000043 12 6 0.000000000 0.000002068 0.000000051 13 6 0.000000251 0.000001709 0.000000038 14 6 0.000000391 0.000000897 -0.000000062 15 6 -0.000000209 0.000000190 0.000000095 16 6 0.000000014 -0.000000504 -0.000000046 17 6 -0.000000382 -0.000001066 0.000000033 18 6 -0.000001277 -0.000000847 0.000000100 19 6 -0.000001619 -0.000000198 0.000000122 20 6 -0.000000936 0.000000450 0.000000082 21 6 -0.000000015 0.000000587 -0.000000012 22 6 0.000000414 0.000000095 0.000000001 23 6 0.000001214 -0.000000726 -0.000000088 24 6 0.000000469 -0.000000548 -0.000000056 25 6 0.000000134 -0.000000869 -0.000000021 26 6 0.000000604 -0.000001215 -0.000000088 27 6 0.000000253 -0.000001590 -0.000000093 28 6 -0.000000512 -0.000001448 -0.000000053 29 6 -0.000000938 -0.000001033 -0.000000013 30 6 -0.000000646 -0.000000821 0.000000017 31 6 -0.000000924 -0.000001604 0.000000273 32 1 0.000001147 0.000001446 -0.000000062 33 1 -0.000000652 0.000002390 0.000000092 34 1 0.000000646 -0.000000640 -0.000000073 35 1 -0.000001625 -0.000001409 0.000000123 36 1 -0.000000409 0.000000926 0.000000057 37 1 0.000001645 -0.000001071 -0.000000146 38 1 0.000001196 -0.000001276 -0.000000124 39 1 0.000000600 -0.000001770 -0.000000067 40 1 -0.000001592 -0.000000992 0.000000124 41 1 -0.000000997 -0.000000525 0.000000080 42 1 -0.000000287 0.000001944 0.000000055 43 1 0.000000739 0.000002068 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002390 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000036 Search for a local minimum. Step number 208 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= -2.77D-11 DEPred=-4.28D-12 R= 6.48D+00 Trust test= 6.48D+00 RLast= 3.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.40996555D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38950850D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 -0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 -0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 -0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 0.00000 -0.00000 -0.00000 2.97854 R22 2.77334 0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 -0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 -0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 -0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 0.00000 -0.00000 -0.00000 2.27728 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92439 A16 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 -0.00000 -0.00000 2.00804 A24 2.11435 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 0.00000 -0.00000 -0.00000 1.95271 A29 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 0.00000 0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00000 2.11886 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 0.00000 -0.00000 -0.00000 2.10809 A44 2.19298 -0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 0.00000 0.00000 -0.00000 -0.00000 2.02696 A46 2.12946 -0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 0.00000 0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 -0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 -0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 -0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07705 0.00000 0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00000 0.00000 3.13246 D3 -0.00769 -0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84933 -0.00000 0.00000 -0.00002 -0.00002 -0.84935 D6 1.68033 0.00000 0.00000 -0.00001 -0.00001 1.68031 D7 2.90251 -0.00000 0.00000 -0.00001 -0.00001 2.90250 D8 -0.00796 -0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 0.00000 0.00000 0.00000 0.00000 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 0.00000 -0.00001 -0.00001 0.01966 D20 -0.84167 0.00000 0.00000 0.00002 0.00002 -0.84165 D21 -2.99532 0.00000 0.00000 0.00002 0.00002 -2.99530 D22 1.21492 0.00000 0.00000 0.00002 0.00002 1.21494 D23 2.27161 0.00000 0.00000 0.00003 0.00003 2.27164 D24 0.11795 0.00000 0.00000 0.00003 0.00003 0.11798 D25 -1.95499 0.00000 0.00000 0.00003 0.00003 -1.95496 D26 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13043 -0.00000 0.00000 -0.00000 -0.00000 -3.13043 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17677 0.00000 0.00000 0.00000 0.00000 1.17678 D31 -1.31006 0.00000 0.00000 0.00000 0.00000 -1.31005 D32 -2.61581 -0.00000 0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 0.00000 0.00000 0.00000 0.00000 0.80093 D35 -0.50483 -0.00000 0.00000 0.00000 0.00000 -0.50483 D36 -0.89807 0.00000 0.00000 0.00000 0.00000 -0.89806 D37 2.89829 0.00000 0.00000 0.00000 0.00000 2.89829 D38 1.59253 -0.00000 0.00000 0.00000 0.00000 1.59253 D39 -0.03307 0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 0.00000 0.00000 0.00000 0.00000 2.44362 D42 -0.10716 0.00000 0.00000 0.00000 0.00000 -0.10715 D43 0.08074 -0.00000 0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 0.00000 0.00000 0.00000 0.00000 0.19780 D47 -2.87880 -0.00000 0.00000 -0.00001 -0.00001 -2.87881 D48 0.27920 -0.00000 0.00000 -0.00001 -0.00001 0.27919 D49 -0.25760 -0.00000 0.00000 -0.00001 -0.00001 -0.25761 D50 2.90040 -0.00000 0.00000 -0.00001 -0.00001 2.90039 D51 2.30481 -0.00000 0.00000 -0.00001 -0.00001 2.30479 D52 -0.82038 -0.00000 0.00000 -0.00001 -0.00001 -0.82039 D53 0.02713 0.00000 0.00000 0.00002 0.00002 0.02714 D54 3.06911 -0.00000 0.00000 0.00001 0.00001 3.06912 D55 -2.54457 0.00000 0.00000 0.00001 0.00001 -2.54455 D56 0.49742 0.00000 0.00000 0.00001 0.00001 0.49743 D57 1.18261 0.00000 0.00000 0.00002 0.00002 1.18262 D58 -2.05859 0.00000 0.00000 0.00001 0.00001 -2.05858 D59 -0.23421 -0.00000 0.00000 0.00001 0.00001 -0.23421 D60 -2.57215 -0.00000 0.00000 0.00000 0.00000 -2.57214 D61 2.28111 -0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12940 D64 -0.20668 -0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84724 0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46482 0.00000 0.00000 0.00001 0.00001 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48525 D70 -2.48588 0.00000 0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 0.00000 -0.00000 -0.00000 2.70798 D73 2.79024 -0.00000 0.00000 -0.00001 -0.00001 2.79023 D74 -0.24871 -0.00000 0.00000 -0.00000 -0.00000 -0.24872 D75 -0.05478 0.00000 0.00000 -0.00000 -0.00000 -0.05479 D76 3.07014 0.00000 0.00000 -0.00000 -0.00000 3.07014 D77 1.28103 -0.00000 0.00000 -0.00001 -0.00001 1.28102 D78 -1.87723 0.00000 0.00000 -0.00000 -0.00000 -1.87724 D79 -2.67222 -0.00000 0.00000 -0.00000 -0.00000 -2.67222 D80 0.45271 0.00000 0.00000 -0.00000 -0.00000 0.45270 D81 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13898 D83 -3.12192 0.00000 0.00000 -0.00000 -0.00000 -3.12192 D84 0.00956 -0.00000 0.00000 -0.00000 -0.00000 0.00956 D85 -2.95257 -0.00000 0.00000 -0.00002 -0.00002 -2.95259 D86 0.18959 -0.00000 0.00000 -0.00002 -0.00002 0.18958 D87 0.19956 -0.00000 0.00000 -0.00002 -0.00002 0.19955 D88 -2.94146 -0.00000 0.00000 -0.00001 -0.00001 -2.94147 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 -0.00000 0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 -0.00000 0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12472 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 -0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00166 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 0.00000 0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.221187D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721807 5.243766 7.310622 2 9 0 -1.084188 8.017414 3.886604 3 9 0 3.937955 9.708411 4.055827 4 8 0 3.114109 5.633790 4.849464 5 1 0 3.284143 5.418555 3.910719 6 7 0 5.213065 7.482204 0.928341 7 7 0 4.354754 6.046553 2.436330 8 7 0 4.959650 7.083876 3.063287 9 7 0 2.065431 7.505619 8.473206 10 7 0 -0.534359 9.408727 15.377004 11 6 0 4.530793 6.334527 1.159228 12 6 0 5.460329 7.926979 2.149622 13 6 0 4.959978 7.156860 4.514395 14 6 0 3.561065 6.918546 5.052947 15 6 0 2.448736 8.030799 4.953216 16 6 0 1.090561 7.559615 4.614006 17 6 0 0.150172 8.435673 4.211104 18 6 0 0.392163 9.854488 4.357302 19 6 0 1.681666 10.263467 4.334110 20 6 0 2.691137 9.395230 4.469468 21 6 0 3.116197 7.540182 6.305732 22 6 0 2.334982 6.873597 7.367695 23 6 0 1.062600 5.467380 8.877204 24 6 0 1.343720 6.721204 9.345027 25 6 0 0.941891 7.282065 10.649763 26 6 0 0.408149 6.470612 11.658875 27 6 0 0.024701 7.012448 12.875005 28 6 0 0.177398 8.385446 13.100766 29 6 0 0.716153 9.205945 12.103701 30 6 0 1.093998 8.652876 10.890264 31 6 0 -0.216160 8.951378 14.359646 32 1 0 4.154085 5.693304 0.375753 33 1 0 5.983971 8.833283 2.413910 34 1 0 0.855416 6.507547 4.707205 35 1 0 -0.445401 10.491003 4.637779 36 1 0 3.761020 8.313047 6.711179 37 1 0 0.503664 4.675709 9.354123 38 1 0 0.298261 5.402925 11.505189 39 1 0 -0.386276 6.376970 13.650997 40 1 0 0.835055 10.268805 12.280769 41 1 0 1.511605 9.282064 10.113545 42 1 0 5.357472 8.124373 4.806935 43 1 0 5.603534 6.368734 4.913136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224044 0.000000 3 F 5.952987 5.301889 0.000000 4 O 2.854457 4.922851 4.232152 0.000000 5 H 3.745769 5.083007 4.341818 0.977998 0.000000 6 N 7.611373 6.978048 4.045130 4.816374 4.107793 7 N 5.597821 5.964031 4.025630 2.744592 1.927281 8 N 5.648849 6.170682 2.986165 2.949441 2.509733 9 N 2.566253 5.587392 5.279381 4.211291 5.163078 10 N 9.354341 11.587379 12.176224 11.763952 12.727062 11 C 6.849804 6.465191 4.486071 4.014458 3.156556 12 C 6.914630 6.771705 3.020719 4.248836 3.758915 13 C 4.686637 6.137313 2.786616 2.416453 2.488885 14 C 3.359293 4.913882 2.986577 1.375417 1.905608 15 C 3.722008 3.690446 2.416083 2.489807 2.934029 16 C 3.610175 2.338424 3.610614 2.803389 3.144925 17 C 4.718614 1.343088 3.998909 4.128314 4.360620 18 C 5.634608 2.403333 3.561582 5.046336 5.314178 19 C 5.835977 3.590956 2.340164 4.873540 5.120582 20 C 5.123125 4.060934 1.350458 3.804173 4.059285 21 C 2.868389 4.870643 3.230878 2.398969 3.203997 22 C 1.742294 5.011690 4.644799 2.913013 3.868945 23 C 1.714274 6.001455 7.035601 4.523171 5.440920 24 C 2.542552 6.113041 6.605232 4.952457 5.915559 25 C 3.989084 7.098314 7.638294 6.409276 7.373841 26 C 4.705119 8.063986 8.986056 7.374996 8.331392 27 C 6.080358 9.112132 10.017967 8.709446 9.670722 28 C 6.766174 9.307407 9.884479 9.180406 10.144519 29 C 6.299508 8.495559 8.683361 8.434124 9.384234 30 C 4.982972 7.362035 7.477418 7.048901 7.998226 31 C 8.197001 10.550373 11.135459 10.608517 11.572080 32 H 7.362777 6.720645 5.450757 4.593385 3.650791 33 H 7.418118 7.265903 2.765488 4.940120 4.603246 34 H 3.020853 2.591361 4.491310 2.425981 2.778310 35 H 6.274900 2.662885 4.490538 6.025566 6.337811 36 H 3.733391 5.616197 3.004869 3.326093 4.055622 37 H 2.445906 6.601669 8.074303 5.293798 6.157396 38 H 4.432404 8.172488 9.342247 7.230559 8.160375 39 H 6.777058 9.925800 11.039236 9.501157 10.452920 40 H 7.123181 8.900240 8.808615 9.049958 9.979012 41 H 4.920204 6.863839 6.539487 6.602157 7.519550 42 H 5.271092 6.507952 2.255741 3.352236 3.524677 43 H 4.699074 6.964017 3.829174 2.596426 2.699491 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175153 6.619194 6.149926 0.000000 10 N 15.668702 14.236175 13.682715 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402974 12 C 1.323061 2.200114 1.340256 7.189617 14.597791 13 C 3.609666 2.432577 1.452942 4.916524 12.379617 14 C 4.478749 2.870017 2.437647 3.778855 11.382427 15 C 4.913460 3.728921 3.282253 3.579534 10.929451 16 C 5.530385 4.205541 4.195343 3.980792 11.040910 17 C 6.108889 5.151332 5.126004 4.764318 11.229102 18 C 6.373900 5.821737 5.496608 5.025701 11.067564 19 C 5.639633 5.341285 4.740250 4.988498 11.295435 20 C 4.749671 4.256161 3.530701 4.471247 11.374460 21 C 5.772049 4.328652 3.757657 2.408992 9.955199 22 C 7.079480 5.392758 5.045892 1.301639 8.877445 23 C 9.190773 7.256623 7.183432 2.307229 7.767360 24 C 9.294705 7.566476 7.257185 1.377042 6.865472 25 C 10.620218 8.979677 8.586984 2.459618 5.389695 26 C 11.800631 10.040461 9.745583 3.737154 4.831700 27 C 13.033133 11.342320 10.983107 4.876847 3.509231 28 C 13.203852 11.689778 11.194418 5.074749 2.595180 29 C 12.168902 10.801816 10.209776 4.229912 3.509902 30 C 10.843298 9.428385 8.869420 2.846411 4.832565 31 C 14.561418 13.095676 12.565202 6.476578 1.159929 32 H 2.151036 2.100246 3.131368 8.556618 16.150028 33 H 2.150959 3.228113 2.128696 7.337078 14.521073 34 H 5.849690 4.196993 4.458628 4.079588 11.144188 35 H 7.404798 6.902246 6.580434 5.470584 10.793988 36 H 6.019962 4.874817 4.031710 2.575209 9.733824 37 H 10.052297 8.035295 8.076491 3.350153 7.730074 38 H 11.846874 9.955581 9.788762 4.091105 5.632997 39 H 13.944179 12.180118 11.881845 5.839027 3.491787 40 H 12.482377 11.275135 10.588580 4.862773 3.493093 41 H 10.065201 8.802934 8.150287 2.480563 5.648541 42 H 3.934047 3.307952 2.069108 4.966078 12.169206 43 H 4.155824 2.792458 2.085175 5.146336 12.506311 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536846 0.000000 14 C 4.054936 3.612955 1.517824 0.000000 15 C 4.648295 4.115897 2.694934 1.576176 0.000000 16 C 5.027079 5.030210 3.891596 2.589793 1.477063 17 C 5.737474 5.718938 4.986139 3.826822 2.449091 18 C 6.304447 5.854524 5.307241 4.375571 2.812551 19 C 5.799480 4.950703 4.520048 3.903507 2.440592 20 C 4.869284 3.899471 3.187469 2.689087 1.467801 21 C 5.471855 4.787256 2.599106 1.467586 1.586036 22 C 6.607363 6.172981 3.887436 2.619801 2.679882 23 C 8.505732 8.405356 6.089171 4.793031 4.887758 24 C 8.792853 8.377005 6.049968 4.835029 4.714245 25 C 10.190599 9.648036 7.335083 6.190038 5.939852 26 C 11.280838 10.866068 8.499040 7.333472 7.180811 27 C 12.570755 12.058866 9.709665 8.584828 8.346720 28 C 12.874729 12.167461 9.904961 8.852592 8.465655 29 C 11.940604 11.100750 8.933441 7.939701 7.450655 30 C 10.577305 9.797480 7.604970 6.570281 6.121343 31 C 14.269986 13.503948 11.266839 10.247657 9.819881 32 H 1.080236 3.137226 4.463163 4.871246 5.415281 33 H 3.151148 1.079554 2.875934 4.062169 4.426053 34 H 5.111406 5.455387 4.160073 2.758440 2.217992 35 H 7.357929 6.902376 6.352154 5.383919 3.811579 36 H 5.944010 4.883083 2.756833 2.175856 2.211829 37 H 9.280396 9.329744 7.031203 5.733945 5.865827 38 H 11.217002 10.979273 8.583653 7.387450 7.379609 39 H 13.424741 12.994881 10.614525 9.476353 9.296442 40 H 12.362269 11.380573 9.328223 8.420022 7.829794 41 H 9.898650 8.991816 6.910734 5.949467 5.391927 42 H 4.146411 2.666620 1.086123 2.177527 2.913915 43 H 3.904327 3.175791 1.092841 2.119792 3.566065 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781827 2.387767 1.353004 0.000000 20 C 2.439716 2.728370 2.347079 1.338353 0.000000 21 C 2.639226 3.739876 4.070965 3.655332 2.644569 22 C 3.098711 4.144580 4.660764 4.595724 3.858134 23 C 4.749009 5.604978 6.334486 6.635164 6.124400 24 C 4.811401 5.542663 5.966601 6.145821 5.721627 25 C 6.043964 6.588927 6.820163 7.023069 6.761758 26 C 7.161131 7.706965 8.047599 8.346243 8.090303 27 C 8.347428 8.780916 8.986851 9.287709 9.134581 28 C 8.575602 8.889845 8.868617 9.090876 9.046427 29 C 7.677638 7.950266 7.780249 7.900450 7.887833 30 C 6.370765 6.749012 6.679524 6.776615 6.657970 31 C 9.930862 10.168237 10.061439 10.287599 10.318188 32 H 5.552575 6.185615 6.878971 6.532063 5.709902 33 H 5.514355 6.117288 6.007325 4.923660 3.922227 34 H 1.082048 2.112145 3.396918 3.863784 3.430030 35 H 3.309499 2.182003 1.088730 2.160649 3.326698 36 H 3.478095 4.393590 4.389302 3.711914 2.709434 37 H 5.579433 6.380668 7.197250 7.603371 7.135738 38 H 7.264121 7.900833 8.421254 8.772859 8.435978 39 H 9.232925 9.676653 9.953485 10.304640 10.143019 40 H 8.135370 8.303549 7.946644 7.991631 8.076174 41 H 5.778325 6.116264 5.891957 5.864635 5.767123 42 H 4.308445 5.250514 5.277288 4.279116 2.972929 43 H 4.677029 5.874031 6.294269 5.557451 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539610 1.475930 0.000000 26 C 6.093738 4.721156 3.028609 2.508383 1.400587 27 C 7.279505 5.973871 4.409861 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794515 29 C 6.492412 5.521794 4.950472 3.765377 2.422025 30 C 5.132768 4.136952 3.768392 2.486258 1.400036 31 C 8.829587 7.727411 6.620471 5.705550 4.229766 32 H 6.297050 7.320484 9.048923 9.455295 10.881068 33 H 5.004250 6.457204 8.793371 8.604254 9.780498 34 H 2.955123 3.066156 4.302762 4.668348 5.993442 35 H 4.916746 5.316822 6.744152 6.290510 6.954553 36 H 1.085129 2.129933 4.480063 3.913369 4.952056 37 H 4.931858 3.482863 1.080094 2.211295 2.943436 38 H 6.288321 4.840451 2.737640 2.738092 2.162679 39 H 8.220297 6.865258 5.071064 4.653253 3.404501 40 H 6.953420 6.157558 5.889797 4.632796 3.404734 41 H 4.484228 3.744110 4.035091 2.678957 2.147580 42 H 2.758802 4.154200 6.486342 6.218791 7.371939 43 H 3.081957 4.118638 6.094781 6.157264 7.448086 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407902 1.386031 0.000000 31 C 3.719963 2.453900 1.435251 2.454241 3.720514 32 H 11.914072 13.229636 13.601016 12.716242 11.343640 33 H 11.051760 12.176323 12.170692 11.035436 9.787389 34 H 6.966141 8.225446 8.627750 7.874573 6.549013 35 H 8.135594 8.953951 8.743191 7.664240 6.696419 36 H 6.254280 7.324233 7.326282 6.256819 4.969230 37 H 2.922786 4.252806 5.282606 5.303618 4.304193 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612770 9.734915 9.782073 8.715184 7.447377 43 H 8.515128 9.743156 10.027330 9.145517 7.828109 31 32 33 34 35 31 C 0.000000 32 H 15.008776 0.000000 33 H 13.459428 4.166778 0.000000 34 H 10.014499 5.505061 6.080323 0.000000 35 H 9.845695 7.895446 7.002175 4.191046 0.000000 36 H 8.644332 6.866963 4.866074 3.964628 5.170731 37 H 6.622292 9.745369 9.771681 5.007315 7.547335 38 H 4.583020 11.782023 11.258154 6.909645 8.579213 39 H 2.675574 14.046864 13.148599 9.030518 9.907919 40 H 2.676266 13.178793 11.221719 8.456143 7.752692 41 H 4.596075 10.709178 8.915596 6.112041 5.939312 42 H 11.090698 5.195539 2.573252 4.784619 6.269202 43 H 11.391902 4.810920 3.530562 4.754608 7.325199 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591059 2.279938 0.000000 39 H 8.313214 4.706315 2.453945 0.000000 40 H 6.588368 6.321218 4.956457 4.302970 0.000000 41 H 4.192250 4.776104 4.296115 4.955309 2.475528 42 H 2.492067 7.491973 8.824313 10.689316 8.994945 43 H 3.226169 6.971182 8.516682 10.593776 9.603695 41 42 43 41 H 0.000000 42 H 6.655152 0.000000 43 H 7.230188 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257179 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7253236413 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6911799772 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000023 -0.000020 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2632 641. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2500. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3228 3102. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001301 -0.000000374 -0.000000082 2 9 -0.000000138 -0.000001709 0.000000006 3 9 -0.000001190 0.000001186 0.000000211 4 8 0.000001178 0.000000727 -0.000000205 5 1 0.000001268 0.000000742 -0.000000002 6 7 0.000000251 0.000002083 -0.000000149 7 7 0.000001256 0.000001529 -0.000000053 8 7 0.000000555 0.000001721 0.000000086 9 7 -0.000000027 -0.000000023 0.000000038 10 7 -0.000001167 -0.000001847 0.000000250 11 6 0.000000641 0.000001505 0.000000046 12 6 -0.000000645 0.000002196 0.000000111 13 6 0.000000361 0.000001811 -0.000000172 14 6 0.000000252 0.000000527 0.000000106 15 6 -0.000000212 0.000000607 -0.000000187 16 6 0.000000089 -0.000000498 0.000000108 17 6 -0.000000626 -0.000001089 -0.000000018 18 6 -0.000001323 -0.000000999 0.000000020 19 6 -0.000001308 0.000000073 0.000000064 20 6 -0.000001151 0.000000130 0.000000208 21 6 0.000000276 0.000000625 -0.000000034 22 6 0.000000319 0.000000030 -0.000000001 23 6 0.000001229 -0.000000716 -0.000000211 24 6 0.000000508 -0.000000630 -0.000000036 25 6 0.000000119 -0.000000861 -0.000000058 26 6 0.000000601 -0.000001276 -0.000000045 27 6 0.000000299 -0.000001272 0.000000112 28 6 -0.000000554 -0.000001361 0.000000153 29 6 -0.000001116 -0.000001109 0.000000219 30 6 -0.000000700 -0.000000761 0.000000067 31 6 -0.000000724 -0.000001980 -0.000000519 32 1 0.000001213 0.000001416 -0.000000075 33 1 -0.000000713 0.000002421 0.000000125 34 1 0.000000657 -0.000000659 -0.000000050 35 1 -0.000001675 -0.000001396 0.000000057 36 1 -0.000000430 0.000000901 0.000000076 37 1 0.000001665 -0.000001030 -0.000000167 38 1 0.000001257 -0.000001275 -0.000000093 39 1 0.000000700 -0.000001771 -0.000000115 40 1 -0.000001631 -0.000001050 0.000000062 41 1 -0.000001047 -0.000000509 0.000000033 42 1 -0.000000305 0.000001891 0.000000072 43 1 0.000000687 0.000002074 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002421 RMS 0.000000911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000495 RMS 0.000000109 Search for a local minimum. Step number 209 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 4.82D-11 DEPred=-1.22D-11 R=-3.95D+00 Trust test=-3.95D+00 RLast= 9.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.45031183D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21014 0.78986 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 0.00000 -0.00000 0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45974 0.00000 0.00000 -0.00000 0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 -0.00000 0.00000 2.19195 R16 2.04135 0.00000 -0.00000 0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 -0.00000 0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 0.00000 -0.00000 2.05248 R20 2.06517 0.00000 -0.00000 0.00000 0.00000 2.06517 R21 2.97854 -0.00000 0.00000 -0.00000 0.00000 2.97854 R22 2.77334 -0.00000 -0.00000 0.00000 -0.00000 2.77334 R23 2.79124 -0.00000 -0.00000 0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 -0.00000 0.00000 2.99717 R26 2.54527 0.00000 0.00000 -0.00000 0.00000 2.54527 R27 2.04477 -0.00000 0.00000 -0.00000 0.00000 2.04477 R28 2.73388 0.00000 -0.00000 0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 -0.00000 0.00000 2.05740 R31 2.52912 -0.00000 0.00000 -0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 0.00000 -0.00000 2.04108 R36 2.78910 0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 0.00000 -0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 0.00000 -0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 -0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 0.00000 -0.00000 2.09533 A7 2.27728 0.00000 0.00000 -0.00000 0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 0.00000 -0.00000 0.00000 2.00039 A10 2.15890 0.00000 -0.00000 0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 -0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 -0.00000 -0.00000 0.00000 0.00000 1.92440 A16 1.89002 0.00000 0.00000 -0.00000 0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 0.00000 -0.00000 0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 -0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 -0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 -0.00000 -0.00000 2.11435 A25 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 0.00000 -0.00000 0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95271 0.00000 0.00000 -0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 0.00000 0.00000 2.09336 A31 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09810 A32 2.08312 0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 -0.00000 0.00000 -0.00000 2.10185 A34 2.10759 0.00000 -0.00000 0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 -0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 -0.00000 0.00000 -0.00000 2.11886 A41 2.05895 -0.00000 -0.00000 0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 0.00000 -0.00000 2.11175 A43 2.10809 0.00000 0.00000 -0.00000 0.00000 2.10810 A44 2.19298 0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 -0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 0.00000 -0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 -0.00000 0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 -0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 -0.00000 0.00000 0.00000 0.00000 2.07705 A61 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 -0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 0.00000 0.00000 2.09908 A66 2.09549 0.00000 0.00000 -0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 -0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 -0.00000 0.00000 2.09532 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13246 -0.00000 -0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 -0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84935 0.00000 0.00001 -0.00000 0.00001 -0.84934 D6 1.68031 -0.00000 0.00001 -0.00000 0.00001 1.68032 D7 2.90250 0.00000 0.00001 -0.00000 0.00001 2.90251 D8 -0.00796 -0.00000 -0.00000 0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 -0.00000 0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 -0.00000 0.00000 -0.00074 D13 3.11802 0.00000 -0.00000 0.00000 -0.00000 3.11802 D14 0.00550 -0.00000 -0.00000 0.00000 0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 -0.00000 0.00000 -3.11981 D19 0.01966 -0.00000 0.00001 -0.00000 0.00000 0.01966 D20 -0.84165 -0.00000 -0.00002 0.00000 -0.00001 -0.84166 D21 -2.99530 -0.00000 -0.00002 0.00000 -0.00001 -2.99532 D22 1.21494 -0.00000 -0.00002 0.00000 -0.00001 1.21493 D23 2.27164 -0.00000 -0.00002 0.00001 -0.00002 2.27162 D24 0.11798 -0.00000 -0.00003 0.00001 -0.00002 0.11797 D25 -1.95496 -0.00000 -0.00003 0.00001 -0.00002 -1.95498 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 -0.00000 -0.00000 -0.00000 1.17677 D31 -1.31005 -0.00000 -0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61581 0.00000 -0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 -0.00000 -0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 -0.00000 -0.00000 -0.00000 0.80093 D35 -0.50483 0.00000 -0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89806 -0.00000 -0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 -0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 0.00000 -0.00000 -0.00000 -0.00000 1.59253 D39 -0.03306 -0.00000 -0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 -0.00000 -0.00000 0.00000 0.00000 -2.58384 D41 2.44362 -0.00000 -0.00000 0.00000 0.00000 2.44362 D42 -0.10715 -0.00000 -0.00000 0.00000 0.00000 -0.10715 D43 0.08074 0.00000 0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 -0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 -0.00000 -0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 -0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87881 0.00000 0.00001 -0.00000 0.00001 -2.87880 D48 0.27919 0.00000 0.00001 -0.00000 0.00000 0.27920 D49 -0.25761 0.00000 0.00001 -0.00000 0.00001 -0.25760 D50 2.90039 0.00000 0.00001 -0.00000 0.00000 2.90039 D51 2.30479 0.00000 0.00001 -0.00000 0.00001 2.30480 D52 -0.82039 0.00000 0.00001 -0.00000 0.00001 -0.82039 D53 0.02714 -0.00000 -0.00001 0.00000 -0.00001 0.02713 D54 3.06912 0.00000 -0.00001 0.00000 -0.00001 3.06912 D55 -2.54455 -0.00000 -0.00001 0.00000 -0.00001 -2.54456 D56 0.49743 -0.00000 -0.00001 0.00000 -0.00001 0.49742 D57 1.18262 -0.00000 -0.00001 0.00001 -0.00001 1.18261 D58 -2.05858 -0.00000 -0.00001 0.00000 -0.00001 -2.05859 D59 -0.23421 0.00000 -0.00000 0.00000 -0.00000 -0.23421 D60 -2.57214 0.00000 -0.00000 0.00000 -0.00000 -2.57214 D61 2.28111 0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 0.00000 -0.00000 0.00000 -0.05683 D63 3.12940 -0.00000 -0.00000 0.00000 -0.00000 3.12940 D64 -0.20668 0.00000 -0.00000 0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 -0.00000 0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 0.00000 -0.00000 -2.84724 D68 0.46482 -0.00000 -0.00000 0.00000 -0.00000 0.46482 D69 0.48525 -0.00000 -0.00000 0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 -0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 -0.00000 0.00000 2.70798 D73 2.79023 0.00000 0.00001 -0.00000 0.00000 2.79024 D74 -0.24872 0.00000 0.00000 -0.00000 0.00000 -0.24872 D75 -0.05479 0.00000 0.00000 0.00001 0.00001 -0.05478 D76 3.07014 -0.00000 0.00000 0.00001 0.00001 3.07015 D77 1.28102 0.00000 0.00000 0.00001 0.00001 1.28103 D78 -1.87724 0.00000 0.00000 0.00001 0.00001 -1.87723 D79 -2.67222 0.00000 0.00000 0.00001 0.00001 -2.67221 D80 0.45270 -0.00000 0.00000 0.00001 0.00001 0.45271 D81 0.00751 0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 0.00000 0.00000 -0.00000 -0.00000 3.13898 D83 -3.12192 0.00000 0.00000 0.00000 0.00000 -3.12192 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95259 0.00000 0.00001 0.00001 0.00002 -2.95257 D86 0.18958 0.00000 0.00001 0.00001 0.00002 0.18960 D87 0.19955 0.00000 0.00001 0.00001 0.00002 0.19957 D88 -2.94147 0.00000 0.00001 0.00001 0.00002 -2.94145 D89 -3.13207 -0.00000 -0.00000 0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 -0.00000 -0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13406 0.00000 0.00000 -0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 -0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14019 D99 3.12472 -0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 0.00000 -0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 -0.00000 0.00000 -0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D108 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 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 0.000017 0.000004 NO Predicted change in Energy=-5.040478D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721813 5.243762 7.310624 2 9 0 -1.084182 8.017435 3.886610 3 9 0 3.937969 9.708412 4.055844 4 8 0 3.114103 5.633791 4.849459 5 1 0 3.284141 5.418554 3.910716 6 7 0 5.213048 7.482201 0.928337 7 7 0 4.354760 6.046540 2.436329 8 7 0 4.959647 7.083870 3.063284 9 7 0 2.065431 7.505617 8.473205 10 7 0 -0.534369 9.408727 15.376998 11 6 0 4.530789 6.334516 1.159226 12 6 0 5.460311 7.926979 2.149617 13 6 0 4.959978 7.156853 4.514392 14 6 0 3.561065 6.918542 5.052947 15 6 0 2.448741 8.030804 4.953221 16 6 0 1.090564 7.559627 4.614013 17 6 0 0.150179 8.435689 4.211110 18 6 0 0.392177 9.854502 4.357306 19 6 0 1.681682 10.263477 4.334117 20 6 0 2.691148 9.395234 4.469478 21 6 0 3.116203 7.540178 6.305734 22 6 0 2.334985 6.873594 7.367696 23 6 0 1.062604 5.467377 8.877205 24 6 0 1.343721 6.721202 9.345026 25 6 0 0.941889 7.282064 10.649761 26 6 0 0.408169 6.470606 11.658882 27 6 0 0.024719 7.012443 12.875011 28 6 0 0.177391 8.385446 13.100762 29 6 0 0.716123 9.205949 12.103688 30 6 0 1.093971 8.652879 10.890253 31 6 0 -0.216169 8.951377 14.359641 32 1 0 4.154086 5.693288 0.375753 33 1 0 5.983944 8.833288 2.413903 34 1 0 0.855414 6.507560 4.707213 35 1 0 -0.445386 10.491021 4.637780 36 1 0 3.761032 8.313037 6.711182 37 1 0 0.503668 4.675706 9.354124 38 1 0 0.298303 5.402916 11.505204 39 1 0 -0.386239 6.376962 13.651010 40 1 0 0.835006 10.268812 12.280749 41 1 0 1.511561 9.282070 10.113526 42 1 0 5.357476 8.124364 4.806932 43 1 0 5.603532 6.368724 4.913131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224055 0.000000 3 F 5.952986 5.301891 0.000000 4 O 2.854457 4.922849 4.232154 0.000000 5 H 3.745771 5.083012 4.341824 0.977998 0.000000 6 N 7.611368 6.978035 4.045138 4.816367 4.107786 7 N 5.597822 5.964045 4.025649 2.744593 1.927280 8 N 5.648847 6.170680 2.986173 2.949439 2.509729 9 N 2.566253 5.587385 5.279373 4.211292 5.163080 10 N 9.354340 11.587364 12.176213 11.763952 12.727063 11 C 6.849802 6.465195 4.486090 4.014454 3.156551 12 C 6.914624 6.771686 3.020717 4.248830 3.758907 13 C 4.686634 6.137311 2.786615 2.416453 2.488883 14 C 3.359292 4.913881 2.986577 1.375416 1.905609 15 C 3.722013 3.690445 2.416082 2.489809 2.934035 16 C 3.610183 2.338424 3.610616 2.803388 3.144932 17 C 4.718625 1.343088 3.998911 4.128313 4.360626 18 C 5.634620 2.403332 3.561582 5.046335 5.314183 19 C 5.835987 3.590957 2.340164 4.873541 5.120588 20 C 5.123129 4.060934 1.350458 3.804174 4.059291 21 C 2.868389 4.870644 3.230874 2.398969 3.203998 22 C 1.742294 5.011690 4.644795 2.913014 3.868946 23 C 1.714274 6.001461 7.035598 4.523171 5.440921 24 C 2.542552 6.113038 6.605225 4.952457 5.915560 25 C 3.989084 7.098306 7.638286 6.409276 7.373842 26 C 4.705120 8.063994 8.986048 7.374996 8.331393 27 C 6.080358 9.112136 10.017958 8.709446 9.670723 28 C 6.766174 9.307394 9.884469 9.180407 10.144520 29 C 6.299508 8.495530 8.683350 8.434124 9.384235 30 C 4.982971 7.362007 7.477407 7.048901 7.998227 31 C 8.197001 10.550359 11.135448 10.608518 11.572081 32 H 7.362776 6.720658 5.450780 4.593382 3.650788 33 H 7.418109 7.265872 2.765470 4.940113 4.603238 34 H 3.020858 2.591360 4.491312 2.425980 2.778319 35 H 6.274917 2.662883 4.490537 6.025567 6.337816 36 H 3.733389 5.616199 3.004862 3.326092 4.055622 37 H 2.445906 6.601676 8.074301 5.293798 6.157398 38 H 4.432404 8.172512 9.342239 7.230558 8.160375 39 H 6.777058 9.925814 11.039228 9.501157 10.452921 40 H 7.123180 8.900199 8.808603 9.049959 9.979014 41 H 4.920203 6.863794 6.539475 6.602158 7.519552 42 H 5.271090 6.507948 2.255735 3.352236 3.524675 43 H 4.699069 6.964016 3.829172 2.596428 2.699488 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175150 6.619199 6.149927 0.000000 10 N 15.668699 14.236179 13.682717 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402975 12 C 1.323061 2.200113 1.340256 7.189612 14.597787 13 C 3.609666 2.432576 1.452942 4.916527 12.379621 14 C 4.478746 2.870022 2.437647 3.778854 11.382427 15 C 4.913456 3.728935 3.282255 3.579530 10.929444 16 C 5.530377 4.205557 4.195344 3.980784 11.040898 17 C 6.108877 5.151347 5.126003 4.764312 11.229090 18 C 6.373888 5.821752 5.496607 5.025700 11.067557 19 C 5.639626 5.341302 4.740251 4.988497 11.295428 20 C 4.749669 4.256178 3.530705 4.471242 11.374451 21 C 5.772047 4.328657 3.757657 2.408992 9.955199 22 C 7.079477 5.392762 5.045892 1.301639 8.877445 23 C 9.190768 7.256625 7.183431 2.307229 7.767360 24 C 9.294701 7.566480 7.257185 1.377042 6.865472 25 C 10.620214 8.979681 8.586985 2.459618 5.389694 26 C 11.800626 10.040462 9.745581 3.737152 4.831700 27 C 13.033129 11.342323 10.983105 4.876846 3.509231 28 C 13.203849 11.689782 11.194420 5.074749 2.595180 29 C 12.168900 10.801823 10.209781 4.229914 3.509901 30 C 10.843295 9.428392 8.869424 2.846413 4.832565 31 C 14.561415 13.095680 12.565204 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556620 16.150030 33 H 2.150959 3.228113 2.128696 7.337070 14.521067 34 H 5.849684 4.197008 4.458629 4.079577 11.144172 35 H 7.404785 6.902260 6.580433 5.470587 10.793984 36 H 6.019962 4.874822 4.031711 2.575211 9.733827 37 H 10.052292 8.035296 8.076489 3.350152 7.730072 38 H 11.846867 9.955580 9.788756 4.091102 5.632997 39 H 13.944174 12.180119 11.881842 5.839025 3.491787 40 H 12.482376 11.275143 10.588587 4.862775 3.493093 41 H 10.065200 8.802942 8.150295 2.480567 5.648540 42 H 3.934048 3.307953 2.069108 4.966081 12.169212 43 H 4.155827 2.792451 2.085175 5.146339 12.506317 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612950 1.517824 0.000000 15 C 4.648303 4.115888 2.694935 1.576178 0.000000 16 C 5.027086 5.030197 3.891595 2.589792 1.477063 17 C 5.737479 5.718920 4.986137 3.826822 2.449091 18 C 6.304453 5.854505 5.307240 4.375572 2.812551 19 C 5.799490 4.950688 4.520049 3.903509 2.440594 20 C 4.869296 3.899461 3.187469 2.689088 1.467800 21 C 5.471857 4.787251 2.599106 1.467586 1.586037 22 C 6.607364 6.172976 3.887437 2.619800 2.679882 23 C 8.505730 8.405351 6.089170 4.793031 4.887759 24 C 8.792852 8.377000 6.049970 4.835029 4.714242 25 C 10.190599 9.648032 7.335085 6.190037 5.939847 26 C 11.280837 10.866061 8.499037 7.333470 7.180811 27 C 12.570754 12.058860 9.709664 8.584826 8.346717 28 C 12.874729 12.167457 9.904964 8.852592 8.465649 29 C 11.940605 11.100749 8.933449 7.939703 7.450645 30 C 10.577306 9.797478 7.604979 6.570283 6.121333 31 C 14.269987 13.503945 11.266843 10.247657 9.819875 32 H 1.080236 3.137226 4.463162 4.871249 5.415293 33 H 3.151148 1.079554 2.875934 4.062161 4.426034 34 H 5.111413 5.455376 4.160073 2.758439 2.217991 35 H 7.357934 6.902357 6.352154 5.383922 3.811580 36 H 5.944013 4.883080 2.756832 2.175855 2.211829 37 H 9.280394 9.329739 7.031202 5.733945 5.865828 38 H 11.217000 10.979264 8.583645 7.387446 7.379611 39 H 13.424740 12.994874 10.614521 9.476350 9.296442 40 H 12.362272 11.380574 9.328236 8.420025 7.829782 41 H 9.898652 8.991816 6.910748 5.949470 5.391913 42 H 4.146411 2.666620 1.086123 2.177527 2.913914 43 H 3.904324 3.175796 1.092841 2.119792 3.566065 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781828 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347079 1.338353 0.000000 21 C 2.639225 3.739878 4.070969 3.655336 2.644569 22 C 3.098708 4.144581 4.660769 4.595728 3.858133 23 C 4.749010 5.604984 6.334495 6.635170 6.124400 24 C 4.811395 5.542661 5.966603 6.145822 5.721624 25 C 6.043956 6.588921 6.820162 7.023067 6.761753 26 C 7.161132 7.706972 8.047609 8.346249 8.090301 27 C 8.347426 8.780919 8.986858 9.287713 9.134578 28 C 8.575591 8.889835 8.868611 9.090871 9.046419 29 C 7.677618 7.950244 7.780231 7.900437 7.887821 30 C 6.370745 6.748989 6.679506 6.776602 6.657959 31 C 9.930850 10.168226 10.061432 10.287593 10.318180 32 H 5.552588 6.185629 6.878985 6.532079 5.709920 33 H 5.514333 6.117259 6.007292 4.923629 3.922204 34 H 1.082048 2.112145 3.396918 3.863785 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326698 36 H 3.478095 4.393593 4.389309 3.711920 2.709435 37 H 5.579435 6.380675 7.197260 7.603379 7.135740 38 H 7.264130 7.900852 8.421275 8.772871 8.435980 39 H 9.232928 9.676663 9.953499 10.304649 10.143018 40 H 8.135345 8.303517 7.946615 7.991610 8.076159 41 H 5.778295 6.116228 5.891924 5.864612 5.767106 42 H 4.308443 5.250511 5.277285 4.279115 2.972927 43 H 4.677028 5.874030 6.294268 5.557451 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539610 1.475930 0.000000 26 C 6.093736 4.721154 3.028610 2.508383 1.400587 27 C 7.279503 5.973870 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209334 4.270314 2.794514 29 C 6.492415 5.521795 4.950471 3.765377 2.422025 30 C 5.132771 4.136953 3.768391 2.486258 1.400036 31 C 8.829587 7.727410 6.620470 5.705550 4.229765 32 H 6.297054 7.320486 9.048922 9.455296 10.881070 33 H 5.004241 6.457195 8.793363 8.604246 9.780490 34 H 2.955120 3.066150 4.302760 4.668339 5.993430 35 H 4.916753 5.316830 6.744165 6.290517 6.954556 36 H 1.085129 2.129934 4.480062 3.913370 4.952058 37 H 4.931858 3.482862 1.080094 2.211295 2.943435 38 H 6.288317 4.840448 2.737643 2.738092 2.162679 39 H 8.220295 6.865256 5.071065 4.653253 3.404501 40 H 6.953424 6.157559 5.889796 4.632796 3.404734 41 H 4.484233 3.744112 4.035089 2.678957 2.147580 42 H 2.758801 4.154201 6.486342 6.218793 7.371942 43 H 3.081956 4.118638 6.094779 6.157266 7.448089 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914073 13.229637 13.601017 12.716244 11.343641 33 H 11.051750 12.176314 12.170685 11.035432 9.787384 34 H 6.966139 8.225441 8.627736 7.874550 6.548991 35 H 8.135611 8.953964 8.743189 7.664222 6.696402 36 H 6.254277 7.324231 7.326285 6.256827 4.969239 37 H 2.922789 4.252807 5.282605 5.303615 4.304190 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612768 9.734914 9.782078 8.715195 7.447388 43 H 8.515123 9.743154 10.027336 9.145530 7.828122 31 32 33 34 35 31 C 0.000000 32 H 15.008778 0.000000 33 H 13.459421 4.166778 0.000000 34 H 10.014484 5.505073 6.080305 0.000000 35 H 9.845691 7.895458 7.002142 4.191046 0.000000 36 H 8.644335 6.866967 4.866067 3.964626 5.170741 37 H 6.622290 9.745368 9.771673 5.007314 7.547350 38 H 4.583020 11.782023 11.258141 6.909652 8.579242 39 H 2.675574 14.046865 13.148587 9.030518 9.907941 40 H 2.676266 13.178795 11.221717 8.456115 7.752661 41 H 4.596074 10.709180 8.915594 6.112009 5.939276 42 H 11.090704 5.195539 2.573252 4.784617 6.269201 43 H 11.391908 4.810916 3.530571 4.754608 7.325200 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591050 2.279946 0.000000 39 H 8.313210 4.706318 2.453945 0.000000 40 H 6.588380 6.321214 4.956457 4.302970 0.000000 41 H 4.192266 4.776100 4.296114 4.955309 2.475528 42 H 2.492067 7.491972 8.824305 10.689312 8.994961 43 H 3.226166 6.971180 8.516670 10.593769 9.603714 41 42 43 41 H 0.000000 42 H 6.655170 0.000000 43 H 7.230209 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257180 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7253145215 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6911708592 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000018 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 638. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1797 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 638. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3131 1139. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001366 -0.000000257 -0.000000096 2 9 -0.000000240 -0.000001745 -0.000000020 3 9 -0.000001083 0.000001189 0.000000105 4 8 0.000001111 0.000000650 -0.000000074 5 1 0.000001287 0.000000749 -0.000000110 6 7 0.000000170 0.000001993 0.000000077 7 7 0.000000881 0.000001410 -0.000000064 8 7 0.000000417 0.000001808 0.000000003 9 7 0.000000058 -0.000000143 -0.000000043 10 7 -0.000001130 -0.000001938 0.000000067 11 6 0.000000805 0.000001649 -0.000000060 12 6 -0.000000227 0.000002177 -0.000000026 13 6 0.000000260 0.000001688 0.000000084 14 6 0.000000455 0.000000997 0.000000037 15 6 -0.000000266 0.000000120 0.000000049 16 6 0.000000053 -0.000000517 -0.000000014 17 6 -0.000000402 -0.000000957 0.000000004 18 6 -0.000001256 -0.000000904 0.000000082 19 6 -0.000001590 -0.000000172 0.000000115 20 6 -0.000001111 0.000000406 0.000000097 21 6 0.000000025 0.000000546 -0.000000001 22 6 0.000000414 0.000000127 -0.000000045 23 6 0.000001138 -0.000000745 -0.000000107 24 6 0.000000506 -0.000000578 -0.000000048 25 6 0.000000133 -0.000000885 -0.000000015 26 6 0.000000569 -0.000001236 -0.000000046 27 6 0.000000266 -0.000001505 -0.000000055 28 6 -0.000000522 -0.000001411 0.000000036 29 6 -0.000000988 -0.000001066 0.000000075 30 6 -0.000000648 -0.000000766 0.000000043 31 6 -0.000000862 -0.000001713 -0.000000027 32 1 0.000001164 0.000001441 -0.000000052 33 1 -0.000000681 0.000002378 0.000000099 34 1 0.000000648 -0.000000643 -0.000000061 35 1 -0.000001619 -0.000001415 0.000000096 36 1 -0.000000427 0.000000930 0.000000034 37 1 0.000001649 -0.000001071 -0.000000147 38 1 0.000001195 -0.000001273 -0.000000121 39 1 0.000000617 -0.000001771 -0.000000093 40 1 -0.000001584 -0.000001013 0.000000106 41 1 -0.000001000 -0.000000520 0.000000076 42 1 -0.000000274 0.000001923 0.000000055 43 1 0.000000721 0.000002067 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002378 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 0.000000108 RMS 0.000000023 Search for a local minimum. Step number 210 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -6.55D-11 DEPred=-5.04D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.04047347D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79572 0.20428 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 -0.00000 0.00000 0.00000 2.55200 R5 1.84815 0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 0.00000 0.00000 -0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 0.00000 -0.00000 0.00000 0.00000 2.55987 R10 2.49623 0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53272 0.00000 -0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 -0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97854 -0.00000 -0.00000 0.00000 0.00000 2.97855 R22 2.77334 -0.00000 0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 -0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 -0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 -0.00000 0.00000 0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58414 R35 2.04108 0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 -0.00000 0.00000 0.00000 1.86615 A3 1.79420 0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 -0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 0.00000 -0.00000 0.00000 0.00000 2.27729 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 -0.00000 0.00000 0.00000 2.00039 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 -0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 -0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92440 0.00000 -0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11435 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09335 A31 2.09810 0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 -0.00000 0.00000 0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 0.00000 0.00000 -0.00000 -0.00000 2.16626 A40 2.11886 0.00000 0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 0.00000 0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 0.00000 -0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 -0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 -0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 0.00000 -0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 -0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 0.00000 -0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84934 0.00000 -0.00000 0.00001 0.00001 -0.84933 D6 1.68032 0.00000 -0.00000 0.00001 0.00001 1.68033 D7 2.90251 0.00000 -0.00000 0.00001 0.00001 2.90252 D8 -0.00796 -0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 -0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 -0.00000 0.00000 0.00000 -0.00074 D13 3.11802 0.00000 0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 -0.00000 -0.00000 0.00000 0.00000 -3.11981 D19 0.01966 -0.00000 -0.00000 0.00001 0.00001 0.01967 D20 -0.84166 -0.00000 0.00000 -0.00002 -0.00002 -0.84168 D21 -2.99532 -0.00000 0.00000 -0.00002 -0.00002 -2.99533 D22 1.21493 -0.00000 0.00000 -0.00002 -0.00002 1.21491 D23 2.27162 -0.00000 0.00000 -0.00003 -0.00002 2.27160 D24 0.11797 -0.00000 0.00000 -0.00003 -0.00003 0.11794 D25 -1.95498 -0.00000 0.00000 -0.00003 -0.00003 -1.95500 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 0.00000 -0.00000 -3.13043 D28 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D30 1.17677 -0.00000 0.00000 -0.00000 0.00000 1.17677 D31 -1.31006 0.00000 0.00000 0.00000 0.00000 -1.31005 D32 -2.61582 -0.00000 0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 -0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 0.00000 0.00000 0.00000 0.00000 0.80093 D35 -0.50483 -0.00000 0.00000 0.00000 0.00000 -0.50483 D36 -0.89807 -0.00000 0.00000 0.00000 0.00000 -0.89807 D37 2.89829 0.00000 0.00000 0.00000 0.00000 2.89829 D38 1.59253 -0.00000 0.00000 0.00000 0.00000 1.59253 D39 -0.03306 -0.00000 -0.00000 -0.00000 -0.00000 -0.03307 D40 -2.58384 -0.00000 -0.00000 -0.00000 -0.00000 -2.58385 D41 2.44362 -0.00000 -0.00000 -0.00001 -0.00001 2.44362 D42 -0.10715 0.00000 -0.00000 -0.00001 -0.00001 -0.10716 D43 0.08074 -0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 0.00000 0.00000 0.19780 D47 -2.87880 0.00000 -0.00000 0.00001 0.00001 -2.87880 D48 0.27920 0.00000 -0.00000 0.00000 0.00000 0.27920 D49 -0.25760 0.00000 -0.00000 0.00001 0.00001 -0.25760 D50 2.90039 0.00000 -0.00000 0.00000 0.00000 2.90040 D51 2.30480 0.00000 -0.00000 0.00001 0.00001 2.30481 D52 -0.82039 -0.00000 -0.00000 0.00001 0.00000 -0.82038 D53 0.02713 -0.00000 0.00000 -0.00001 -0.00001 0.02712 D54 3.06912 0.00000 0.00000 -0.00001 -0.00001 3.06911 D55 -2.54456 -0.00000 0.00000 -0.00001 -0.00001 -2.54457 D56 0.49742 -0.00000 0.00000 -0.00001 -0.00001 0.49742 D57 1.18261 -0.00000 0.00000 -0.00002 -0.00001 1.18260 D58 -2.05859 -0.00000 0.00000 -0.00001 -0.00001 -2.05859 D59 -0.23421 -0.00000 0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57214 -0.00000 0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 -0.00000 -0.00000 -0.05683 D63 3.12940 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 -0.00000 0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 -0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 0.00000 -0.00000 -0.00000 -2.84724 D68 0.46482 -0.00000 0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 0.00000 0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 0.00000 0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 -0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 -0.00000 0.00000 0.00000 2.70798 D73 2.79024 0.00000 -0.00000 0.00001 0.00001 2.79025 D74 -0.24872 -0.00000 -0.00000 0.00000 0.00000 -0.24871 D75 -0.05478 -0.00000 -0.00000 -0.00002 -0.00002 -0.05480 D76 3.07015 -0.00000 -0.00000 -0.00002 -0.00002 3.07013 D77 1.28103 -0.00000 -0.00000 -0.00001 -0.00002 1.28102 D78 -1.87723 -0.00000 -0.00000 -0.00002 -0.00002 -1.87724 D79 -2.67221 -0.00000 -0.00000 -0.00002 -0.00002 -2.67223 D80 0.45271 -0.00000 -0.00000 -0.00002 -0.00002 0.45269 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13899 D83 -3.12192 -0.00000 -0.00000 -0.00000 -0.00000 -3.12192 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95257 -0.00000 -0.00000 -0.00001 -0.00001 -2.95258 D86 0.18960 -0.00000 -0.00000 -0.00001 -0.00001 0.18958 D87 0.19957 -0.00000 -0.00000 -0.00001 -0.00001 0.19955 D88 -2.94145 -0.00000 -0.00000 -0.00001 -0.00002 -2.94147 D89 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 -0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 -0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 0.00000 0.00000 3.12472 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 -0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 -0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.101951D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721784 5.243775 7.310616 2 9 0 -1.084177 8.017413 3.886556 3 9 0 3.937965 9.708422 4.055863 4 8 0 3.114104 5.633794 4.849466 5 1 0 3.284156 5.418550 3.910726 6 7 0 5.213045 7.482205 0.928348 7 7 0 4.354789 6.046529 2.436344 8 7 0 4.959653 7.083874 3.063296 9 7 0 2.065422 7.505622 8.473206 10 7 0 -0.534322 9.408713 15.377025 11 6 0 4.530813 6.334506 1.159240 12 6 0 5.460296 7.926993 2.149626 13 6 0 4.959976 7.156862 4.514403 14 6 0 3.561061 6.918549 5.052951 15 6 0 2.448732 8.030805 4.953213 16 6 0 1.090562 7.559619 4.613991 17 6 0 0.150178 8.435675 4.211070 18 6 0 0.392166 9.854490 4.357262 19 6 0 1.681669 10.263474 4.334091 20 6 0 2.691137 9.395236 4.469471 21 6 0 3.116187 7.540186 6.305733 22 6 0 2.334968 6.873602 7.367693 23 6 0 1.062579 5.467387 8.877199 24 6 0 1.343708 6.721208 9.345025 25 6 0 0.941886 7.282066 10.649766 26 6 0 0.408149 6.470610 11.658879 27 6 0 0.024712 7.012442 12.875013 28 6 0 0.177413 8.385439 13.100777 29 6 0 0.716163 9.205941 12.103712 30 6 0 1.093998 8.652875 10.890271 31 6 0 -0.216133 8.951367 14.359663 32 1 0 4.154125 5.693267 0.375768 33 1 0 5.983908 8.833315 2.413910 34 1 0 0.855416 6.507552 4.707193 35 1 0 -0.445405 10.491006 4.637718 36 1 0 3.761008 8.313051 6.711181 37 1 0 0.503639 4.675718 9.354115 38 1 0 0.298258 5.402923 11.505190 39 1 0 -0.386261 6.376963 13.651006 40 1 0 0.835069 10.268800 12.280783 41 1 0 1.511602 9.282065 10.113551 42 1 0 5.357471 8.124375 4.806944 43 1 0 5.603530 6.368736 4.913148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224047 0.000000 3 F 5.952978 5.301895 0.000000 4 O 2.854458 4.922845 4.232156 0.000000 5 H 3.745771 5.083011 4.341835 0.977998 0.000000 6 N 7.611362 6.977997 4.045148 4.816362 4.107781 7 N 5.597826 5.964046 4.025673 2.744595 1.927282 8 N 5.648849 6.170667 2.986183 2.949438 2.509727 9 N 2.566253 5.587420 5.279362 4.211290 5.163081 10 N 9.354340 11.587448 12.176202 11.763951 12.727065 11 C 6.849800 6.465179 4.486112 4.014452 3.156549 12 C 6.914618 6.771649 3.020715 4.248824 3.758902 13 C 4.686640 6.137306 2.786615 2.416453 2.488880 14 C 3.359294 4.913880 2.986576 1.375416 1.905610 15 C 3.722008 3.690444 2.416082 2.489808 2.934039 16 C 3.610175 2.338424 3.610618 2.803386 3.144934 17 C 4.718618 1.343088 3.998913 4.128310 4.360627 18 C 5.634614 2.403332 3.561582 5.046334 5.314184 19 C 5.835982 3.590958 2.340164 4.873542 5.120594 20 C 5.123122 4.060934 1.350458 3.804174 4.059297 21 C 2.868389 4.870649 3.230864 2.398968 3.203999 22 C 1.742294 5.011703 4.644785 2.913013 3.868947 23 C 1.714274 6.001475 7.035588 4.523172 5.440922 24 C 2.542552 6.113073 6.605215 4.952457 5.915561 25 C 3.989084 7.098358 7.638275 6.409275 7.373844 26 C 4.705119 8.064034 8.986038 7.374995 8.331393 27 C 6.080358 9.112188 10.017947 8.709444 9.670724 28 C 6.766174 9.307467 9.884458 9.180406 10.144522 29 C 6.299508 8.495615 8.683339 8.434124 9.384239 30 C 4.982972 7.362084 7.477397 7.048901 7.998230 31 C 8.197001 10.550438 11.135437 10.608516 11.572082 32 H 7.362774 6.720647 5.450807 4.593381 3.650787 33 H 7.418102 7.265825 2.765448 4.940105 4.603231 34 H 3.020850 2.591360 4.491315 2.425978 2.778320 35 H 6.274912 2.662881 4.490537 6.025566 6.337818 36 H 3.733392 5.616203 3.004844 3.326092 4.055622 37 H 2.445906 6.601689 8.074292 5.293799 6.157399 38 H 4.432404 8.172531 9.342230 7.230557 8.160374 39 H 6.777058 9.925857 11.039217 9.501156 10.452921 40 H 7.123181 8.900298 8.808592 9.049959 9.979018 41 H 4.920204 6.863883 6.539465 6.602158 7.519556 42 H 5.271096 6.507947 2.255731 3.352236 3.524674 43 H 4.699079 6.964011 3.829171 2.596427 2.699481 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175143 6.619204 6.149925 0.000000 10 N 15.668693 14.236183 13.682711 7.618605 0.000000 11 C 1.354978 1.320950 2.090666 7.806649 15.402979 12 C 1.323061 2.200114 1.340256 7.189603 14.597775 13 C 3.609666 2.432575 1.452942 4.916523 12.379608 14 C 4.478741 2.870027 2.437647 3.778853 11.382424 15 C 4.913444 3.728946 3.282254 3.579539 10.929461 16 C 5.530355 4.205563 4.195337 3.980805 11.040938 17 C 6.108845 5.151351 5.125993 4.764343 11.229154 18 C 6.373858 5.821758 5.496599 5.025730 11.067623 19 C 5.639606 5.341314 4.740249 4.988516 11.295470 20 C 4.749659 4.256193 3.530707 4.471247 11.374467 21 C 5.772040 4.328662 3.757657 2.408992 9.955197 22 C 7.079470 5.392766 5.045892 1.301639 8.877444 23 C 9.190761 7.256629 7.183431 2.307229 7.767360 24 C 9.294695 7.566484 7.257184 1.377042 6.865472 25 C 10.620208 8.979686 8.586982 2.459618 5.389694 26 C 11.800621 10.040466 9.745580 3.737153 4.831699 27 C 13.033123 11.342326 10.983103 4.876846 3.509231 28 C 13.203843 11.689787 11.194415 5.074749 2.595180 29 C 12.168894 10.801828 10.209775 4.229913 3.509901 30 C 10.843290 9.428397 8.869419 2.846411 4.832565 31 C 14.561409 13.095684 12.565198 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556624 16.150040 33 H 2.150959 3.228113 2.128696 7.337055 14.521045 34 H 5.849663 4.197012 4.458622 4.079597 11.144210 35 H 7.404753 6.902266 6.580426 5.470625 10.794072 36 H 6.019957 4.874827 4.031711 2.575206 9.733817 37 H 10.052285 8.035300 8.076490 3.350153 7.730074 38 H 11.846862 9.955583 9.788758 4.091104 5.632996 39 H 13.944168 12.180122 11.881840 5.839026 3.491787 40 H 12.482371 11.275149 10.588580 4.862773 3.493093 41 H 10.065194 8.802949 8.150288 2.480564 5.648540 42 H 3.934050 3.307954 2.069108 4.966077 12.169198 43 H 4.155831 2.792442 2.085175 5.146332 12.506295 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612942 1.517824 0.000000 15 C 4.648303 4.115871 2.694936 1.576179 0.000000 16 C 5.027079 5.030172 3.891593 2.589792 1.477062 17 C 5.737468 5.718886 4.986134 3.826821 2.449090 18 C 6.304445 5.854472 5.307239 4.375572 2.812551 19 C 5.799490 4.950662 4.520050 3.903511 2.440595 20 C 4.869302 3.899443 3.187471 2.689088 1.467800 21 C 5.471857 4.787242 2.599107 1.467586 1.586037 22 C 6.607363 6.172968 3.887437 2.619800 2.679884 23 C 8.505729 8.405344 6.089172 4.793031 4.887760 24 C 8.792853 8.376992 6.049967 4.835028 4.714249 25 C 10.190601 9.648022 7.335080 6.190037 5.939858 26 C 11.280837 10.866054 8.499035 7.333470 7.180818 27 C 12.570755 12.058852 9.709659 8.584825 8.346727 28 C 12.874732 12.167446 9.904955 8.852590 8.465664 29 C 11.940610 11.100736 8.933436 7.939700 7.450663 30 C 10.577310 9.797466 7.604967 6.570281 6.121351 31 C 14.269990 13.503932 11.266831 10.247655 9.819890 32 H 1.080236 3.137226 4.463161 4.871251 5.415298 33 H 3.151148 1.079553 2.875936 4.062149 4.426009 34 H 5.111405 5.455354 4.160071 2.758439 2.217991 35 H 7.357924 6.902323 6.352154 5.383924 3.811581 36 H 5.944013 4.883073 2.756834 2.175855 2.211829 37 H 9.280393 9.329732 7.031204 5.733945 5.865828 38 H 11.216998 10.979259 8.583648 7.387448 7.379614 39 H 13.424739 12.994866 10.614518 9.476350 9.296450 40 H 12.362278 11.380559 9.328219 8.420022 7.829803 41 H 9.898658 8.991802 6.910733 5.949467 5.391934 42 H 4.146413 2.666621 1.086123 2.177527 2.913917 43 H 3.904321 3.175805 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728369 2.347078 1.338354 0.000000 21 C 2.639228 3.739882 4.070974 3.655340 2.644567 22 C 3.098716 4.144593 4.660780 4.595734 3.858132 23 C 4.749017 5.604995 6.334505 6.635175 6.124399 24 C 4.811414 5.542690 5.966630 6.145839 5.721628 25 C 6.043982 6.588962 6.820203 7.023092 6.761761 26 C 7.161151 7.707003 8.047640 8.346268 8.090306 27 C 8.347450 8.780959 8.986898 9.287737 9.134586 28 C 8.575627 8.889891 8.868669 9.090907 9.046433 29 C 7.677661 7.950311 7.780301 7.900481 7.887839 30 C 6.370786 6.749052 6.679570 6.776642 6.657974 31 C 9.930888 10.168287 10.061495 10.287632 10.318194 32 H 5.552587 6.185623 6.878983 6.532086 5.709931 33 H 5.514299 6.117214 6.007245 4.923587 3.922171 34 H 1.082048 2.112145 3.396917 3.863787 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478096 4.393596 4.389313 3.711921 2.709430 37 H 5.579440 6.380684 7.197267 7.603382 7.135737 38 H 7.264139 7.900867 8.421291 8.772881 8.435981 39 H 9.232948 9.676696 9.953533 10.304669 10.143024 40 H 8.135394 8.303595 7.946698 7.991663 8.076181 41 H 5.778344 6.116301 5.892001 5.864661 5.767127 42 H 4.308444 5.250511 5.277287 4.279118 2.972930 43 H 4.677027 5.874028 6.294268 5.557453 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093737 4.721155 3.028610 2.508383 1.400587 27 C 7.279504 5.973871 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794514 29 C 6.492413 5.521794 4.950472 3.765377 2.422025 30 C 5.132769 4.136952 3.768392 2.486258 1.400036 31 C 8.829585 7.727410 6.620471 5.705550 4.229765 32 H 6.297056 7.320488 9.048923 9.455299 10.881075 33 H 5.004227 6.457183 8.793353 8.604233 9.780474 34 H 2.955122 3.066158 4.302767 4.668358 5.993456 35 H 4.916762 5.316845 6.744179 6.290552 6.954610 36 H 1.085129 2.129933 4.480062 3.913367 4.952053 37 H 4.931858 3.482863 1.080094 2.211295 2.943436 38 H 6.288320 4.840451 2.737641 2.738092 2.162679 39 H 8.220296 6.865257 5.071065 4.653253 3.404501 40 H 6.953421 6.157558 5.889797 4.632796 3.404733 41 H 4.484230 3.744111 4.035091 2.678957 2.147580 42 H 2.758804 4.154202 6.486344 6.218791 7.371936 43 H 3.081958 4.118638 6.094782 6.157261 7.448079 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914075 13.229641 13.601026 12.716255 11.343652 33 H 11.051738 12.176300 12.170666 11.035409 9.787363 34 H 6.966157 8.225464 8.627770 7.874591 6.549029 35 H 8.135652 8.954018 8.743266 7.664314 6.696485 36 H 6.254276 7.324228 7.326277 6.256814 4.969227 37 H 2.922787 4.252807 5.282607 5.303618 4.304193 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392273 2.144589 1.083313 42 H 8.612766 9.734909 9.782067 8.715180 7.447374 43 H 8.515118 9.743144 10.027318 9.145507 7.828101 31 32 33 34 35 31 C 0.000000 32 H 15.008787 0.000000 33 H 13.459400 4.166778 0.000000 34 H 10.014521 5.505069 6.080276 0.000000 35 H 9.845774 7.895454 7.002094 4.191046 0.000000 36 H 8.644326 6.866970 4.866056 3.964627 5.170749 37 H 6.622292 9.745367 9.771664 5.007319 7.547361 38 H 4.583019 11.782022 11.258134 6.909659 8.579265 39 H 2.675574 14.046867 13.148575 9.030537 9.907987 40 H 2.676266 13.178809 11.221690 8.456162 7.752770 41 H 4.596074 10.709193 8.915569 6.112055 5.939374 42 H 11.090691 5.195541 2.573253 4.784618 6.269206 43 H 11.391888 4.810910 3.530585 4.754606 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591055 2.279941 0.000000 39 H 8.313209 4.706317 2.453945 0.000000 40 H 6.588364 6.321218 4.956457 4.302971 0.000000 41 H 4.192247 4.776104 4.296115 4.955309 2.475528 42 H 2.492070 7.491975 8.824309 10.689309 8.994940 43 H 3.226170 6.971183 8.516673 10.593763 9.603685 41 42 43 41 H 0.000000 42 H 6.655151 0.000000 43 H 7.230183 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257170 0.0643487 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7246412792 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6904976309 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000011 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1377. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1797 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3051. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2928 1784. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001291 -0.000000338 -0.000000167 2 9 -0.000000077 -0.000001679 0.000000030 3 9 -0.000001368 0.000001026 0.000000077 4 8 0.000001232 0.000000641 -0.000000075 5 1 0.000001275 0.000000883 -0.000000023 6 7 0.000000009 0.000002144 -0.000000019 7 7 0.000000979 0.000001595 0.000000004 8 7 0.000000011 0.000001751 -0.000000067 9 7 -0.000000089 -0.000000103 0.000000157 10 7 -0.000001162 -0.000001963 -0.000000096 11 6 0.000000741 0.000001541 0.000000077 12 6 0.000000258 0.000001885 0.000000223 13 6 0.000000269 0.000001775 -0.000000100 14 6 0.000000279 0.000000583 -0.000000211 15 6 0.000000087 0.000000526 0.000000132 16 6 -0.000000071 -0.000000563 -0.000000060 17 6 -0.000000747 -0.000001189 -0.000000017 18 6 -0.000001059 -0.000000728 0.000000095 19 6 -0.000001452 -0.000000493 0.000000165 20 6 -0.000000965 0.000000757 -0.000000029 21 6 0.000000018 0.000000653 -0.000000066 22 6 0.000000426 -0.000000043 0.000000042 23 6 0.000001395 -0.000000620 -0.000000045 24 6 0.000000352 -0.000000594 -0.000000080 25 6 0.000000159 -0.000000846 -0.000000056 26 6 0.000000712 -0.000001155 -0.000000162 27 6 0.000000285 -0.000001635 -0.000000091 28 6 -0.000000533 -0.000001489 -0.000000110 29 6 -0.000000958 -0.000001010 -0.000000117 30 6 -0.000000696 -0.000000925 -0.000000025 31 6 -0.000000935 -0.000001544 0.000000510 32 1 0.000001118 0.000001448 -0.000000112 33 1 -0.000000619 0.000002440 0.000000079 34 1 0.000000624 -0.000000752 -0.000000059 35 1 -0.000001710 -0.000001375 0.000000151 36 1 -0.000000365 0.000000937 0.000000109 37 1 0.000001658 -0.000001043 -0.000000161 38 1 0.000001259 -0.000001301 -0.000000103 39 1 0.000000639 -0.000001769 -0.000000020 40 1 -0.000001670 -0.000000954 0.000000125 41 1 -0.000001047 -0.000000518 0.000000061 42 1 -0.000000306 0.000001985 0.000000068 43 1 0.000000756 0.000002063 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002440 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 0.000000363 RMS 0.000000109 Search for a local minimum. Step number 211 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= 2.82D-11 DEPred=-6.10D-12 R=-4.62D+00 Trust test=-4.62D+00 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-2.89322193D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15968 0.84032 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 -0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 -0.00000 0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 0.00000 -0.00000 2.59916 R7 2.56054 0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 -0.00000 0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 -0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 -0.00000 -0.00000 -0.00000 2.97854 R22 2.77333 0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 0.00000 -0.00000 0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 -0.00000 0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 -0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 -0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 0.00000 -0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 0.00000 0.00000 -0.00000 0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 0.00000 0.00000 -0.00000 0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 -0.00000 0.00000 0.00000 0.00000 1.92440 A16 1.89002 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 0.00000 -0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 -0.00000 0.00000 2.00475 A23 2.00804 -0.00000 0.00000 -0.00000 0.00000 2.00804 A24 2.11435 0.00000 -0.00000 0.00000 -0.00000 2.11435 A25 2.11269 0.00000 -0.00000 0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 0.00000 -0.00000 0.00000 2.16552 A28 1.95272 0.00000 -0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 0.00000 -0.00000 2.07616 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09810 A32 2.08312 0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 -0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 -0.00000 0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 -0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00000 2.11886 A41 2.05895 -0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 -0.00000 0.00000 2.02696 A46 2.12946 0.00000 -0.00000 0.00000 -0.00000 2.12946 A47 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 -0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 -0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 -0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 0.00000 -0.00000 2.24898 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 -0.00000 0.00000 2.08788 A60 2.07705 0.00000 0.00000 -0.00000 0.00000 2.07705 A61 2.10750 0.00000 -0.00000 0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 -0.00000 0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 -0.00000 0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 -0.00000 0.00000 2.09371 A70 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 0.00000 -0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 0.00000 -0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 -0.00000 0.00000 -0.00000 3.12291 D5 -0.84933 -0.00000 -0.00001 -0.00000 -0.00001 -0.84934 D6 1.68033 0.00000 -0.00001 -0.00000 -0.00001 1.68032 D7 2.90252 -0.00000 -0.00001 -0.00000 -0.00001 2.90251 D8 -0.00796 0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 0.00000 0.00000 3.11802 D14 0.00550 0.00000 0.00000 -0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 -0.00001 -0.00000 -0.00001 0.01966 D20 -0.84168 0.00000 0.00001 0.00000 0.00002 -0.84166 D21 -2.99533 0.00000 0.00001 0.00000 0.00002 -2.99532 D22 1.21491 0.00000 0.00002 0.00000 0.00002 1.21493 D23 2.27160 0.00000 0.00002 0.00000 0.00002 2.27162 D24 0.11794 0.00000 0.00002 0.00000 0.00002 0.11796 D25 -1.95500 0.00000 0.00002 0.00000 0.00002 -1.95498 D26 -0.00365 0.00000 0.00000 -0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 -0.00000 -0.00000 -3.13043 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17677 0.00000 -0.00000 0.00000 0.00000 1.17678 D31 -1.31005 0.00000 -0.00000 0.00000 -0.00000 -1.31006 D32 -2.61581 0.00000 -0.00000 0.00000 -0.00000 -2.61582 D33 -2.99542 0.00000 -0.00000 0.00000 -0.00000 -2.99542 D34 0.80093 0.00000 -0.00000 0.00000 -0.00000 0.80093 D35 -0.50483 0.00000 -0.00000 0.00000 -0.00000 -0.50483 D36 -0.89807 0.00000 -0.00000 0.00000 -0.00000 -0.89807 D37 2.89829 0.00000 -0.00000 0.00000 -0.00000 2.89829 D38 1.59253 0.00000 -0.00000 0.00000 -0.00000 1.59253 D39 -0.03307 0.00000 0.00000 -0.00000 0.00000 -0.03306 D40 -2.58385 0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 -0.00000 0.00001 0.00000 0.00001 2.44362 D42 -0.10716 -0.00000 0.00001 0.00000 0.00001 -0.10715 D43 0.08074 0.00000 -0.00000 0.00000 -0.00000 0.08074 D44 2.67714 0.00000 -0.00000 0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 0.00000 -0.00000 -2.39860 D46 0.19780 0.00000 -0.00000 0.00000 -0.00000 0.19780 D47 -2.87880 -0.00000 -0.00001 -0.00000 -0.00001 -2.87880 D48 0.27920 -0.00000 -0.00000 -0.00000 -0.00000 0.27920 D49 -0.25760 -0.00000 -0.00000 -0.00000 -0.00001 -0.25760 D50 2.90040 0.00000 -0.00000 -0.00000 -0.00000 2.90039 D51 2.30481 -0.00000 -0.00001 -0.00000 -0.00001 2.30480 D52 -0.82038 0.00000 -0.00000 -0.00000 -0.00000 -0.82039 D53 0.02712 0.00000 0.00001 0.00000 0.00001 0.02713 D54 3.06911 -0.00000 0.00000 0.00000 0.00001 3.06912 D55 -2.54457 0.00000 0.00001 0.00000 0.00001 -2.54456 D56 0.49742 0.00000 0.00000 0.00000 0.00001 0.49742 D57 1.18260 0.00000 0.00001 0.00000 0.00001 1.18261 D58 -2.05859 0.00000 0.00001 0.00000 0.00001 -2.05859 D59 -0.23421 0.00000 0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 0.00000 0.00000 0.00000 0.00000 -2.57214 D61 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 0.00000 0.00000 0.00000 0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12940 D64 -0.20668 0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 -0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46482 0.00000 0.00000 0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 -0.00000 -0.00000 2.70798 D73 2.79025 -0.00000 -0.00001 -0.00000 -0.00001 2.79024 D74 -0.24871 0.00000 -0.00000 -0.00000 -0.00000 -0.24872 D75 -0.05480 0.00000 0.00002 -0.00000 0.00002 -0.05478 D76 3.07013 0.00000 0.00002 -0.00000 0.00002 3.07015 D77 1.28102 0.00000 0.00001 -0.00000 0.00001 1.28103 D78 -1.87724 0.00000 0.00001 -0.00000 0.00001 -1.87723 D79 -2.67223 0.00000 0.00002 -0.00000 0.00002 -2.67222 D80 0.45269 0.00000 0.00002 -0.00000 0.00002 0.45271 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D83 -3.12192 0.00000 0.00000 -0.00000 0.00000 -3.12192 D84 0.00956 -0.00000 0.00000 -0.00000 0.00000 0.00956 D85 -2.95258 0.00000 0.00001 -0.00000 0.00001 -2.95257 D86 0.18958 0.00000 0.00001 -0.00000 0.00001 0.18959 D87 0.19955 0.00000 0.00001 -0.00000 0.00001 0.19956 D88 -2.94147 0.00000 0.00001 -0.00000 0.00001 -2.94146 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 -0.00000 0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12472 0.00000 -0.00000 0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 -0.00000 0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 -0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.200951D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721809 5.243764 7.310623 2 9 0 -1.084182 8.017431 3.886603 3 9 0 3.937968 9.708413 4.055845 4 8 0 3.114103 5.633791 4.849461 5 1 0 3.284143 5.418554 3.910717 6 7 0 5.213049 7.482202 0.928338 7 7 0 4.354762 6.046540 2.436331 8 7 0 4.959648 7.083871 3.063286 9 7 0 2.065430 7.505618 8.473205 10 7 0 -0.534363 9.408725 15.377002 11 6 0 4.530792 6.334516 1.159228 12 6 0 5.460311 7.926981 2.149618 13 6 0 4.959977 7.156854 4.514393 14 6 0 3.561064 6.918543 5.052947 15 6 0 2.448739 8.030804 4.953220 16 6 0 1.090564 7.559625 4.614010 17 6 0 0.150178 8.435686 4.211104 18 6 0 0.392174 9.854499 4.357300 19 6 0 1.681679 10.263476 4.334113 20 6 0 2.691146 9.395234 4.469476 21 6 0 3.116201 7.540179 6.305734 22 6 0 2.334983 6.873595 7.367695 23 6 0 1.062601 5.467378 8.877204 24 6 0 1.343719 6.721203 9.345026 25 6 0 0.941889 7.282064 10.649762 26 6 0 0.408165 6.470607 11.658881 27 6 0 0.024717 7.012443 12.875010 28 6 0 0.177394 8.385445 13.100764 29 6 0 0.716131 9.205947 12.103692 30 6 0 1.093977 8.652878 10.890256 31 6 0 -0.216164 8.951376 14.359644 32 1 0 4.154090 5.693288 0.375754 33 1 0 5.983943 8.833291 2.413904 34 1 0 0.855414 6.507557 4.707210 35 1 0 -0.445389 10.491018 4.637772 36 1 0 3.761028 8.313040 6.711181 37 1 0 0.503664 4.675708 9.354123 38 1 0 0.298293 5.402918 11.505201 39 1 0 -0.386245 6.376963 13.651008 40 1 0 0.835019 10.268810 12.280755 41 1 0 1.511571 9.282069 10.113531 42 1 0 5.357475 8.124366 4.806934 43 1 0 5.603532 6.368726 4.913133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224053 0.000000 3 F 5.952985 5.301892 0.000000 4 O 2.854457 4.922848 4.232154 0.000000 5 H 3.745771 5.083012 4.341825 0.977998 0.000000 6 N 7.611368 6.978031 4.045139 4.816367 4.107786 7 N 5.597822 5.964043 4.025650 2.744593 1.927280 8 N 5.648847 6.170678 2.986173 2.949439 2.509729 9 N 2.566253 5.587391 5.279372 4.211291 5.163080 10 N 9.354340 11.587376 12.176212 11.763952 12.727063 11 C 6.849802 6.465192 4.486091 4.014454 3.156552 12 C 6.914624 6.771683 3.020717 4.248830 3.758907 13 C 4.686635 6.137310 2.786615 2.416453 2.488882 14 C 3.359293 4.913881 2.986577 1.375416 1.905609 15 C 3.722012 3.690445 2.416083 2.489808 2.934035 16 C 3.610181 2.338424 3.610616 2.803388 3.144932 17 C 4.718624 1.343088 3.998911 4.128313 4.360625 18 C 5.634619 2.403332 3.561582 5.046335 5.314182 19 C 5.835986 3.590957 2.340164 4.873541 5.120588 20 C 5.123127 4.060934 1.350458 3.804173 4.059291 21 C 2.868389 4.870645 3.230873 2.398969 3.203998 22 C 1.742294 5.011692 4.644794 2.913014 3.868946 23 C 1.714274 6.001462 7.035597 4.523171 5.440921 24 C 2.542552 6.113043 6.605224 4.952457 5.915560 25 C 3.989084 7.098313 7.638285 6.409276 7.373842 26 C 4.705120 8.063999 8.986048 7.374996 8.331393 27 C 6.080358 9.112142 10.017957 8.709445 9.670723 28 C 6.766174 9.307405 9.884468 9.180407 10.144520 29 C 6.299508 8.495544 8.683349 8.434124 9.384236 30 C 4.982972 7.362020 7.477407 7.048901 7.998228 31 C 8.197001 10.550370 11.135448 10.608517 11.572081 32 H 7.362776 6.720655 5.450781 4.593382 3.650788 33 H 7.418109 7.265869 2.765470 4.940113 4.603238 34 H 3.020857 2.591360 4.491313 2.425980 2.778318 35 H 6.274915 2.662883 4.490537 6.025566 6.337816 36 H 3.733390 5.616199 3.004861 3.326092 4.055622 37 H 2.445906 6.601678 8.074300 5.293798 6.157398 38 H 4.432404 8.172512 9.342239 7.230558 8.160375 39 H 6.777058 9.925818 11.039227 9.501157 10.452921 40 H 7.123180 8.900215 8.808603 9.049959 9.979014 41 H 4.920203 6.863810 6.539475 6.602158 7.519552 42 H 5.271091 6.507949 2.255736 3.352236 3.524675 43 H 4.699071 6.964015 3.829172 2.596428 2.699487 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175149 6.619199 6.149927 0.000000 10 N 15.668699 14.236179 13.682716 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402976 12 C 1.323061 2.200114 1.340256 7.189611 14.597786 13 C 3.609666 2.432576 1.452942 4.916526 12.379619 14 C 4.478746 2.870022 2.437647 3.778854 11.382427 15 C 4.913455 3.728935 3.282255 3.579531 10.929447 16 C 5.530375 4.205556 4.195343 3.980788 11.040904 17 C 6.108874 5.151346 5.126002 4.764317 11.229099 18 C 6.373885 5.821751 5.496606 5.025704 11.067566 19 C 5.639624 5.341301 4.740251 4.988499 11.295434 20 C 4.749668 4.256178 3.530705 4.471243 11.374454 21 C 5.772046 4.328657 3.757657 2.408992 9.955199 22 C 7.079476 5.392762 5.045892 1.301639 8.877445 23 C 9.190768 7.256625 7.183431 2.307229 7.767360 24 C 9.294701 7.566480 7.257185 1.377042 6.865472 25 C 10.620214 8.979681 8.586984 2.459618 5.389694 26 C 11.800626 10.040463 9.745581 3.737152 4.831700 27 C 13.033129 11.342323 10.983105 4.876846 3.509231 28 C 13.203848 11.689782 11.194419 5.074749 2.595180 29 C 12.168899 10.801823 10.209780 4.229914 3.509901 30 C 10.843295 9.428392 8.869423 2.846412 4.832565 31 C 14.561415 13.095680 12.565203 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556620 16.150031 33 H 2.150959 3.228113 2.128696 7.337069 14.521065 34 H 5.849682 4.197007 4.458628 4.079581 11.144178 35 H 7.404782 6.902259 6.580432 5.470591 10.793995 36 H 6.019961 4.874822 4.031711 2.575210 9.733825 37 H 10.052292 8.035296 8.076490 3.350152 7.730072 38 H 11.846867 9.955581 9.788757 4.091103 5.632997 39 H 13.944174 12.180120 11.881842 5.839026 3.491787 40 H 12.482376 11.275143 10.588586 4.862775 3.493093 41 H 10.065199 8.802942 8.150293 2.480566 5.648540 42 H 3.934049 3.307953 2.069108 4.966080 12.169210 43 H 4.155827 2.792450 2.085175 5.146338 12.506314 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612949 1.517824 0.000000 15 C 4.648302 4.115887 2.694935 1.576178 0.000000 16 C 5.027085 5.030195 3.891595 2.589792 1.477063 17 C 5.737477 5.718917 4.986137 3.826822 2.449091 18 C 6.304452 5.854503 5.307240 4.375572 2.812551 19 C 5.799489 4.950686 4.520049 3.903509 2.440594 20 C 4.869296 3.899460 3.187469 2.689088 1.467800 21 C 5.471857 4.787250 2.599106 1.467586 1.586037 22 C 6.607364 6.172976 3.887437 2.619800 2.679882 23 C 8.505730 8.405351 6.089170 4.793031 4.887759 24 C 8.792853 8.377000 6.049969 4.835029 4.714243 25 C 10.190599 9.648031 7.335084 6.190037 5.939849 26 C 11.280837 10.866061 8.499037 7.333470 7.180811 27 C 12.570754 12.058860 9.709664 8.584826 8.346719 28 C 12.874730 12.167456 9.904963 8.852591 8.465652 29 C 11.940606 11.100748 8.933447 7.939702 7.450648 30 C 10.577307 9.797477 7.604977 6.570282 6.121336 31 C 14.269988 13.503944 11.266841 10.247657 9.819877 32 H 1.080236 3.137226 4.463162 4.871249 5.415293 33 H 3.151148 1.079554 2.875935 4.062160 4.426033 34 H 5.111411 5.455375 4.160073 2.758439 2.217991 35 H 7.357932 6.902354 6.352154 5.383922 3.811580 36 H 5.944012 4.883079 2.756832 2.175855 2.211829 37 H 9.280394 9.329738 7.031202 5.733945 5.865828 38 H 11.217000 10.979264 8.583646 7.387447 7.379611 39 H 13.424740 12.994874 10.614521 9.476350 9.296443 40 H 12.362272 11.380572 9.328233 8.420025 7.829785 41 H 9.898652 8.991815 6.910745 5.949470 5.391917 42 H 4.146411 2.666620 1.086123 2.177527 2.913914 43 H 3.904324 3.175797 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781828 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338353 0.000000 21 C 2.639226 3.739879 4.070969 3.655336 2.644569 22 C 3.098710 4.144583 4.660770 4.595728 3.858133 23 C 4.749011 5.604985 6.334496 6.635170 6.124400 24 C 4.811398 5.542666 5.966606 6.145824 5.721624 25 C 6.043960 6.588927 6.820167 7.023071 6.761754 26 C 7.161134 7.706975 8.047612 8.346251 8.090302 27 C 8.347429 8.780924 8.986862 9.287715 9.134579 28 C 8.575597 8.889843 8.868619 9.090876 9.046422 29 C 7.677625 7.950255 7.780242 7.900444 7.887824 30 C 6.370752 6.748999 6.679516 6.776609 6.657962 31 C 9.930856 10.168235 10.061441 10.287599 10.318182 32 H 5.552587 6.185626 6.878983 6.532078 5.709919 33 H 5.514331 6.117256 6.007290 4.923627 3.922202 34 H 1.082048 2.112145 3.396917 3.863785 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478095 4.393593 4.389309 3.711919 2.709435 37 H 5.579436 6.380676 7.197260 7.603379 7.135740 38 H 7.264131 7.900852 8.421275 8.772871 8.435980 39 H 9.232930 9.676666 9.953502 10.304650 10.143019 40 H 8.135353 8.303530 7.946628 7.991619 8.076164 41 H 5.778304 6.116241 5.891937 5.864620 5.767110 42 H 4.308443 5.250512 5.277286 4.279115 2.972927 43 H 4.677028 5.874030 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539610 1.475930 0.000000 26 C 6.093737 4.721155 3.028610 2.508383 1.400587 27 C 7.279504 5.973870 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209334 4.270314 2.794514 29 C 6.492414 5.521795 4.950471 3.765377 2.422025 30 C 5.132770 4.136953 3.768391 2.486258 1.400036 31 C 8.829587 7.727410 6.620470 5.705550 4.229765 32 H 6.297053 7.320486 9.048923 9.455297 10.881070 33 H 5.004240 6.457195 8.793363 8.604245 9.780489 34 H 2.955121 3.066152 4.302761 4.668342 5.993435 35 H 4.916754 5.316832 6.744166 6.290520 6.954563 36 H 1.085129 2.129934 4.480062 3.913370 4.952058 37 H 4.931858 3.482863 1.080094 2.211295 2.943436 38 H 6.288318 4.840449 2.737642 2.738092 2.162679 39 H 8.220295 6.865256 5.071065 4.653253 3.404501 40 H 6.953423 6.157559 5.889796 4.632796 3.404734 41 H 4.484232 3.744111 4.035089 2.678957 2.147580 42 H 2.758802 4.154201 6.486342 6.218793 7.371941 43 H 3.081956 4.118638 6.094780 6.157265 7.448088 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914073 13.229637 13.601018 12.716245 11.343642 33 H 11.051749 12.176313 12.170684 11.035430 9.787382 34 H 6.966141 8.225444 8.627741 7.874558 6.548998 35 H 8.135614 8.953970 8.743199 7.664235 6.696414 36 H 6.254277 7.324231 7.326284 6.256825 4.969237 37 H 2.922788 4.252807 5.282605 5.303616 4.304191 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612768 9.734914 9.782076 8.715193 7.447385 43 H 8.515123 9.743153 10.027333 9.145526 7.828118 31 32 33 34 35 31 C 0.000000 32 H 15.008779 0.000000 33 H 13.459419 4.166778 0.000000 34 H 10.014490 5.505071 6.080304 0.000000 35 H 9.845701 7.895456 7.002139 4.191046 0.000000 36 H 8.644334 6.866967 4.866066 3.964626 5.170741 37 H 6.622290 9.745368 9.771673 5.007315 7.547350 38 H 4.583020 11.782023 11.258141 6.909652 8.579242 39 H 2.675574 14.046865 13.148587 9.030520 9.907944 40 H 2.676266 13.178797 11.221714 8.456123 7.752677 41 H 4.596074 10.709181 8.915591 6.112018 5.939292 42 H 11.090702 5.195540 2.573252 4.784618 6.269202 43 H 11.391905 4.810915 3.530572 4.754608 7.325200 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591052 2.279944 0.000000 39 H 8.313210 4.706318 2.453945 0.000000 40 H 6.588377 6.321215 4.956457 4.302970 0.000000 41 H 4.192262 4.776101 4.296115 4.955309 2.475528 42 H 2.492067 7.491973 8.824306 10.689312 8.994957 43 H 3.226167 6.971180 8.516671 10.593770 9.603709 41 42 43 41 H 0.000000 42 H 6.655166 0.000000 43 H 7.230204 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257178 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7252190082 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6910753477 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1797 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3417 2682. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001338 -0.000000267 -0.000000123 2 9 -0.000000265 -0.000001752 -0.000000037 3 9 -0.000001145 0.000001185 0.000000125 4 8 0.000001138 0.000000642 -0.000000068 5 1 0.000001288 0.000000762 -0.000000103 6 7 0.000000094 0.000002020 0.000000007 7 7 0.000001006 0.000001427 -0.000000052 8 7 0.000000352 0.000001799 0.000000069 9 7 0.000000049 -0.000000151 -0.000000023 10 7 -0.000001113 -0.000001951 0.000000035 11 6 0.000000778 0.000001625 -0.000000062 12 6 -0.000000195 0.000002123 0.000000056 13 6 0.000000294 0.000001715 -0.000000007 14 6 0.000000434 0.000000914 0.000000006 15 6 -0.000000368 0.000000231 -0.000000051 16 6 0.000000097 -0.000000501 0.000000015 17 6 -0.000000363 -0.000000988 0.000000055 18 6 -0.000001392 -0.000001036 0.000000087 19 6 -0.000001467 0.000000045 0.000000083 20 6 -0.000001000 0.000000246 0.000000154 21 6 0.000000045 0.000000547 0.000000030 22 6 0.000000397 0.000000100 -0.000000010 23 6 0.000001178 -0.000000738 -0.000000120 24 6 0.000000501 -0.000000545 -0.000000054 25 6 0.000000120 -0.000000879 -0.000000010 26 6 0.000000581 -0.000001223 -0.000000083 27 6 0.000000259 -0.000001539 -0.000000062 28 6 -0.000000499 -0.000001434 -0.000000038 29 6 -0.000000962 -0.000001046 0.000000039 30 6 -0.000000649 -0.000000798 0.000000038 31 6 -0.000000910 -0.000001659 0.000000127 32 1 0.000001181 0.000001434 -0.000000058 33 1 -0.000000688 0.000002418 0.000000102 34 1 0.000000651 -0.000000615 -0.000000060 35 1 -0.000001638 -0.000001391 0.000000069 36 1 -0.000000417 0.000000932 0.000000040 37 1 0.000001645 -0.000001070 -0.000000148 38 1 0.000001198 -0.000001273 -0.000000119 39 1 0.000000618 -0.000001771 -0.000000074 40 1 -0.000001589 -0.000001009 0.000000115 41 1 -0.000001005 -0.000000520 0.000000071 42 1 -0.000000291 0.000001920 0.000000058 43 1 0.000000715 0.000002071 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002418 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000035 Search for a local minimum. Step number 212 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= 1.73D-11 DEPred=-6.20D-11 R=-2.79D-01 Trust test=-2.79D-01 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-2.67520457D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79699 0.20301 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 0.00000 0.00000 3.29246 R2 3.23951 0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 0.00000 -0.00000 0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 -0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 0.00000 -0.00000 2.04135 R17 2.04006 0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97854 -0.00000 0.00000 0.00000 0.00000 2.97855 R22 2.77334 -0.00000 -0.00000 -0.00000 -0.00000 2.77334 R23 2.79124 -0.00000 -0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 -0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 -0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 -0.00000 0.00000 0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 -0.00000 0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 0.00000 -0.00000 2.04716 A1 1.55417 -0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 -0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 0.00000 0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 -0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 -0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92440 -0.00000 -0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 -0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 -0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 -0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 0.00000 -0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 -0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 0.00000 0.00000 2.16552 A28 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09810 0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 0.00000 -0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 -0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 -0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12946 0.00000 0.00000 -0.00000 -0.00000 2.12946 A47 1.92664 -0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 -0.00000 0.00000 0.00000 1.99233 A50 2.19525 0.00000 0.00000 -0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 0.00000 0.00000 1.93177 A53 2.10238 0.00000 -0.00000 0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 0.00000 0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 -0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 0.00000 -0.00000 0.00000 0.00000 2.07705 A61 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 0.00000 -0.00000 0.00000 2.10250 A63 2.07312 -0.00000 -0.00000 0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 -0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 -0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 -0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 0.00000 0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 0.00000 -0.00000 0.00000 3.12291 D5 -0.84934 0.00000 0.00000 0.00000 0.00001 -0.84933 D6 1.68032 -0.00000 0.00000 0.00000 0.00000 1.68033 D7 2.90251 0.00000 0.00000 0.00000 0.00000 2.90251 D8 -0.00796 0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11802 0.00000 -0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01966 -0.00000 0.00000 0.00000 0.00000 0.01967 D20 -0.84166 -0.00000 -0.00000 -0.00001 -0.00001 -0.84167 D21 -2.99532 -0.00000 -0.00000 -0.00001 -0.00001 -2.99533 D22 1.21493 -0.00000 -0.00000 -0.00001 -0.00001 1.21492 D23 2.27162 -0.00000 -0.00000 -0.00001 -0.00001 2.27161 D24 0.11796 -0.00000 -0.00000 -0.00001 -0.00001 0.11795 D25 -1.95498 -0.00000 -0.00000 -0.00001 -0.00001 -1.95499 D26 -0.00365 -0.00000 -0.00000 0.00000 0.00000 -0.00365 D27 -3.13043 -0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 -0.00000 -0.00000 -0.00000 1.17677 D31 -1.31006 -0.00000 0.00000 -0.00000 0.00000 -1.31006 D32 -2.61582 0.00000 0.00000 -0.00000 0.00000 -2.61582 D33 -2.99542 -0.00000 0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 -0.00000 0.00000 0.80093 D35 -0.50483 -0.00000 0.00000 0.00000 0.00000 -0.50483 D36 -0.89807 -0.00000 0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 0.00000 0.00000 2.89829 D38 1.59253 -0.00000 0.00000 0.00000 0.00000 1.59253 D39 -0.03306 -0.00000 -0.00000 -0.00000 -0.00000 -0.03307 D40 -2.58384 -0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44362 0.00000 -0.00000 -0.00000 -0.00000 2.44362 D42 -0.10715 -0.00000 -0.00000 -0.00000 -0.00000 -0.10716 D43 0.08074 -0.00000 0.00000 -0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 0.00000 0.00000 0.00000 0.00000 -2.87880 D48 0.27920 0.00000 0.00000 0.00000 0.00000 0.27920 D49 -0.25760 0.00000 0.00000 0.00000 0.00000 -0.25760 D50 2.90039 0.00000 0.00000 0.00000 0.00000 2.90040 D51 2.30480 0.00000 0.00000 0.00000 0.00001 2.30481 D52 -0.82039 0.00000 0.00000 0.00000 0.00000 -0.82038 D53 0.02713 0.00000 -0.00000 -0.00000 -0.00001 0.02713 D54 3.06912 0.00000 -0.00000 -0.00000 -0.00000 3.06911 D55 -2.54456 -0.00000 -0.00000 -0.00000 -0.00001 -2.54457 D56 0.49742 -0.00000 -0.00000 -0.00000 -0.00000 0.49742 D57 1.18261 -0.00000 -0.00000 -0.00001 -0.00001 1.18261 D58 -2.05859 -0.00000 -0.00000 -0.00000 -0.00001 -2.05859 D59 -0.23421 -0.00000 -0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57214 -0.00000 -0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 0.00000 0.00000 -0.05683 D63 3.12940 -0.00000 -0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 -0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 0.00000 -0.02878 D66 2.91833 0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 -0.00000 -0.00000 -2.84724 D68 0.46482 -0.00000 -0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00000 0.00000 2.70798 D73 2.79024 0.00000 0.00000 0.00000 0.00000 2.79024 D74 -0.24872 0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05478 -0.00000 -0.00000 0.00000 -0.00000 -0.05478 D76 3.07015 -0.00000 -0.00000 0.00000 -0.00000 3.07015 D77 1.28103 -0.00000 -0.00000 0.00000 -0.00000 1.28103 D78 -1.87723 -0.00000 -0.00000 0.00000 -0.00000 -1.87723 D79 -2.67222 -0.00000 -0.00000 0.00000 -0.00000 -2.67222 D80 0.45271 -0.00000 -0.00000 0.00000 -0.00000 0.45271 D81 0.00751 0.00000 0.00000 -0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12192 -0.00000 -0.00000 0.00000 0.00000 -3.12192 D84 0.00956 0.00000 -0.00000 0.00000 0.00000 0.00956 D85 -2.95257 -0.00000 -0.00000 0.00000 0.00000 -2.95257 D86 0.18959 -0.00000 -0.00000 0.00000 0.00000 0.18959 D87 0.19956 -0.00000 -0.00000 0.00000 0.00000 0.19957 D88 -2.94146 -0.00000 -0.00000 0.00000 0.00000 -2.94146 D89 -3.13207 -0.00000 -0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 0.00000 -0.00000 0.02179 D91 0.00896 -0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 0.00000 0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 -0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 0.00000 0.00000 -0.00000 0.00000 -0.00437 D105 0.00335 -0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 0.00000 0.00149 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 0.000006 0.000004 NO Predicted change in Energy=-5.848502D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721804 5.243765 7.310622 2 9 0 -1.084178 8.017431 3.886591 3 9 0 3.937972 9.708416 4.055858 4 8 0 3.114102 5.633792 4.849461 5 1 0 3.284146 5.418552 3.910719 6 7 0 5.213040 7.482204 0.928340 7 7 0 4.354771 6.046533 2.436334 8 7 0 4.959648 7.083870 3.063287 9 7 0 2.065429 7.505618 8.473205 10 7 0 -0.534355 9.408722 15.377007 11 6 0 4.530795 6.334511 1.159231 12 6 0 5.460300 7.926985 2.149619 13 6 0 4.959978 7.156854 4.514395 14 6 0 3.561064 6.918544 5.052949 15 6 0 2.448739 8.030806 4.953220 16 6 0 1.090565 7.559626 4.614007 17 6 0 0.150182 8.435687 4.211096 18 6 0 0.392177 9.854500 4.357289 19 6 0 1.681682 10.263478 4.334109 20 6 0 2.691147 9.395236 4.469478 21 6 0 3.116200 7.540179 6.305735 22 6 0 2.334981 6.873595 7.367695 23 6 0 1.062596 5.467380 8.877203 24 6 0 1.343716 6.721204 9.345026 25 6 0 0.941888 7.282064 10.649763 26 6 0 0.408166 6.470606 11.658882 27 6 0 0.024720 7.012442 12.875012 28 6 0 0.177397 8.385443 13.100766 29 6 0 0.716131 9.205947 12.103694 30 6 0 1.093975 8.652878 10.890257 31 6 0 -0.216158 8.951373 14.359648 32 1 0 4.154098 5.693279 0.375758 33 1 0 5.983923 8.833301 2.413904 34 1 0 0.855415 6.507559 4.707209 35 1 0 -0.445389 10.491019 4.637754 36 1 0 3.761027 8.313040 6.711183 37 1 0 0.503658 4.675710 9.354121 38 1 0 0.298295 5.402917 11.505202 39 1 0 -0.386240 6.376961 13.651011 40 1 0 0.835019 10.268809 12.280757 41 1 0 1.511568 9.282069 10.113532 42 1 0 5.357476 8.124365 4.806936 43 1 0 5.603531 6.368725 4.913135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224055 0.000000 3 F 5.952982 5.301894 0.000000 4 O 2.854458 4.922846 4.232155 0.000000 5 H 3.745771 5.083012 4.341830 0.977998 0.000000 6 N 7.611364 6.978014 4.045144 4.816364 4.107782 7 N 5.597824 5.964046 4.025663 2.744594 1.927280 8 N 5.648847 6.170673 2.986178 2.949438 2.509727 9 N 2.566253 5.587397 5.279366 4.211291 5.163080 10 N 9.354340 11.587392 12.176204 11.763952 12.727064 11 C 6.849801 6.465186 4.486103 4.014452 3.156549 12 C 6.914620 6.771665 3.020716 4.248826 3.758903 13 C 4.686636 6.137308 2.786615 2.416453 2.488881 14 C 3.359293 4.913880 2.986577 1.375416 1.905609 15 C 3.722012 3.690445 2.416082 2.489809 2.934038 16 C 3.610181 2.338424 3.610617 2.803387 3.144934 17 C 4.718625 1.343088 3.998912 4.128311 4.360627 18 C 5.634621 2.403332 3.561582 5.046334 5.314184 19 C 5.835988 3.590958 2.340164 4.873542 5.120592 20 C 5.123127 4.060934 1.350458 3.804174 4.059295 21 C 2.868389 4.870646 3.230868 2.398968 3.203998 22 C 1.742294 5.011696 4.644789 2.913014 3.868947 23 C 1.714274 6.001467 7.035592 4.523171 5.440922 24 C 2.542552 6.113051 6.605218 4.952457 5.915561 25 C 3.989084 7.098324 7.638278 6.409276 7.373843 26 C 4.705120 8.064011 8.986041 7.374996 8.331393 27 C 6.080358 9.112156 10.017950 8.709445 9.670724 28 C 6.766174 9.307418 9.884460 9.180406 10.144521 29 C 6.299508 8.495556 8.683341 8.434124 9.384237 30 C 4.982972 7.362030 7.477399 7.048901 7.998229 31 C 8.197001 10.550385 11.135440 10.608517 11.572082 32 H 7.362775 6.720652 5.450796 4.593381 3.650786 33 H 7.418104 7.265845 2.765457 4.940108 4.603233 34 H 3.020855 2.591360 4.491315 2.425979 2.778321 35 H 6.274920 2.662881 4.490537 6.025567 6.337818 36 H 3.733390 5.616201 3.004852 3.326092 4.055622 37 H 2.445906 6.601683 8.074295 5.293799 6.157399 38 H 4.432404 8.172524 9.342232 7.230557 8.160375 39 H 6.777058 9.925833 11.039220 9.501157 10.452921 40 H 7.123180 8.900227 8.808594 9.049959 9.979015 41 H 4.920203 6.863818 6.539467 6.602158 7.519553 42 H 5.271092 6.507947 2.255732 3.352236 3.524674 43 H 4.699072 6.964013 3.829171 2.596428 2.699484 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175146 6.619202 6.149926 0.000000 10 N 15.668695 14.236182 13.682715 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402976 12 C 1.323061 2.200113 1.340256 7.189607 14.597782 13 C 3.609666 2.432576 1.452942 4.916526 12.379618 14 C 4.478743 2.870025 2.437647 3.778854 11.382426 15 C 4.913449 3.728942 3.282255 3.579532 10.929448 16 C 5.530365 4.205562 4.195340 3.980790 11.040910 17 C 6.108859 5.151350 5.125997 4.764323 11.229111 18 C 6.373869 5.821755 5.496602 5.025712 11.067581 19 C 5.639614 5.341309 4.740249 4.988504 11.295443 20 C 4.749663 4.256187 3.530706 4.471242 11.374455 21 C 5.772043 4.328660 3.757657 2.408992 9.955199 22 C 7.079473 5.392764 5.045892 1.301639 8.877445 23 C 9.190764 7.256627 7.183431 2.307229 7.767360 24 C 9.294697 7.566482 7.257185 1.377042 6.865472 25 C 10.620210 8.979683 8.586984 2.459618 5.389694 26 C 11.800622 10.040464 9.745580 3.737152 4.831700 27 C 13.033125 11.342325 10.983104 4.876845 3.509231 28 C 13.203845 11.689785 11.194418 5.074749 2.595180 29 C 12.168896 10.801826 10.209780 4.229914 3.509902 30 C 10.843291 9.428395 8.869423 2.846413 4.832565 31 C 14.561411 13.095683 12.565202 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556621 16.150033 33 H 2.150959 3.228113 2.128696 7.337062 14.521057 34 H 5.849674 4.197012 4.458626 4.079581 11.144182 35 H 7.404765 6.902263 6.580428 5.470604 10.794018 36 H 6.019959 4.874825 4.031711 2.575210 9.733824 37 H 10.052288 8.035298 8.076489 3.350152 7.730073 38 H 11.846863 9.955581 9.788756 4.091102 5.632997 39 H 13.944170 12.180121 11.881841 5.839025 3.491787 40 H 12.482372 11.275146 10.588586 4.862775 3.493093 41 H 10.065196 8.802946 8.150294 2.480567 5.648541 42 H 3.934049 3.307953 2.069108 4.966080 12.169209 43 H 4.155829 2.792446 2.085175 5.146338 12.506312 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612946 1.517824 0.000000 15 C 4.648303 4.115878 2.694935 1.576179 0.000000 16 C 5.027084 5.030183 3.891594 2.589792 1.477062 17 C 5.737473 5.718901 4.986135 3.826821 2.449091 18 C 6.304448 5.854485 5.307239 4.375572 2.812551 19 C 5.799490 4.950672 4.520049 3.903511 2.440595 20 C 4.869300 3.899451 3.187470 2.689089 1.467800 21 C 5.471857 4.787246 2.599106 1.467586 1.586037 22 C 6.607363 6.172971 3.887437 2.619800 2.679882 23 C 8.505729 8.405347 6.089171 4.793031 4.887759 24 C 8.792852 8.376995 6.049969 4.835028 4.714244 25 C 10.190599 9.648027 7.335084 6.190037 5.939850 26 C 11.280837 10.866057 8.499036 7.333469 7.180812 27 C 12.570754 12.058855 9.709663 8.584826 8.346720 28 C 12.874730 12.167452 9.904962 8.852591 8.465653 29 C 11.940607 11.100743 8.933447 7.939702 7.450649 30 C 10.577307 9.797472 7.604977 6.570282 6.121337 31 C 14.269988 13.503939 11.266840 10.247656 9.819879 32 H 1.080236 3.137226 4.463162 4.871250 5.415297 33 H 3.151148 1.079554 2.875935 4.062154 4.426019 34 H 5.111411 5.455365 4.160072 2.758439 2.217991 35 H 7.357927 6.902336 6.352154 5.383924 3.811581 36 H 5.944013 4.883076 2.756832 2.175855 2.211829 37 H 9.280393 9.329735 7.031203 5.733945 5.865828 38 H 11.216998 10.979260 8.583645 7.387446 7.379612 39 H 13.424739 12.994869 10.614520 9.476349 9.296445 40 H 12.362274 11.380568 9.328233 8.420025 7.829786 41 H 9.898654 8.991810 6.910745 5.949470 5.391917 42 H 4.146412 2.666621 1.086123 2.177527 2.913915 43 H 3.904322 3.175801 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639226 3.739881 4.070973 3.655340 2.644568 22 C 3.098711 4.144586 4.660775 4.595732 3.858133 23 C 4.749013 5.604989 6.334501 6.635174 6.124400 24 C 4.811401 5.542672 5.966615 6.145830 5.721624 25 C 6.043963 6.588935 6.820178 7.023077 6.761754 26 C 7.161138 7.706985 8.047624 8.346258 8.090302 27 C 8.347434 8.780935 8.986875 9.287723 9.134580 28 C 8.575601 8.889854 8.868633 9.090884 9.046422 29 C 7.677629 7.950264 7.780254 7.900451 7.887824 30 C 6.370755 6.749008 6.679527 6.776615 6.657961 31 C 9.930861 10.168247 10.061456 10.287607 10.318183 32 H 5.552589 6.185626 6.878983 6.532083 5.709926 33 H 5.514313 6.117233 6.007264 4.923604 3.922184 34 H 1.082048 2.112145 3.396917 3.863787 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478095 4.393595 4.389313 3.711922 2.709433 37 H 5.579437 6.380680 7.197265 7.603382 7.135739 38 H 7.264135 7.900861 8.421286 8.772878 8.435980 39 H 9.232935 9.676678 9.953515 10.304658 10.143019 40 H 8.135357 8.303539 7.946641 7.991626 8.076163 41 H 5.778307 6.116247 5.891947 5.864626 5.767109 42 H 4.308443 5.250510 5.277286 4.279116 2.972928 43 H 4.677028 5.874029 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539610 1.475930 0.000000 26 C 6.093736 4.721154 3.028610 2.508383 1.400587 27 C 7.279503 5.973870 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794514 29 C 6.492414 5.521795 4.950471 3.765377 2.422025 30 C 5.132771 4.136953 3.768391 2.486258 1.400036 31 C 8.829587 7.727410 6.620470 5.705550 4.229765 32 H 6.297055 7.320487 9.048922 9.455297 10.881071 33 H 5.004233 6.457188 8.793357 8.604239 9.780482 34 H 2.955120 3.066151 4.302760 4.668343 5.993436 35 H 4.916760 5.316840 6.744175 6.290534 6.954579 36 H 1.085129 2.129934 4.480062 3.913370 4.952057 37 H 4.931858 3.482862 1.080094 2.211295 2.943436 38 H 6.288317 4.840449 2.737643 2.738092 2.162679 39 H 8.220295 6.865256 5.071065 4.653253 3.404501 40 H 6.953423 6.157559 5.889796 4.632796 3.404734 41 H 4.484233 3.744112 4.035089 2.678957 2.147580 42 H 2.758802 4.154202 6.486343 6.218793 7.371941 43 H 3.081957 4.118639 6.094781 6.157266 7.448087 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914073 13.229638 13.601020 12.716247 11.343644 33 H 11.051743 12.176306 12.170676 11.035422 9.787375 34 H 6.966143 8.225446 8.627743 7.874559 6.548999 35 H 8.135632 8.953990 8.743220 7.664255 6.696431 36 H 6.254276 7.324230 7.326283 6.256824 4.969237 37 H 2.922789 4.252807 5.282605 5.303616 4.304190 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612767 9.734913 9.782075 8.715193 7.447386 43 H 8.515122 9.743152 10.027332 9.145526 7.828118 31 32 33 34 35 31 C 0.000000 32 H 15.008781 0.000000 33 H 13.459411 4.166778 0.000000 34 H 10.014493 5.505074 6.080289 0.000000 35 H 9.845724 7.895455 7.002113 4.191046 0.000000 36 H 8.644333 6.866969 4.866061 3.964625 5.170748 37 H 6.622290 9.745367 9.771667 5.007314 7.547359 38 H 4.583020 11.782022 11.258135 6.909654 8.579259 39 H 2.675574 14.046866 13.148580 9.030523 9.907965 40 H 2.676266 13.178800 11.221706 8.456125 7.752697 41 H 4.596075 10.709184 8.915583 6.112018 5.939308 42 H 11.090701 5.195540 2.573253 4.784617 6.269203 43 H 11.391904 4.810912 3.530579 4.754607 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591051 2.279945 0.000000 39 H 8.313209 4.706318 2.453945 0.000000 40 H 6.588377 6.321215 4.956457 4.302970 0.000000 41 H 4.192262 4.776100 4.296115 4.955309 2.475528 42 H 2.492068 7.491973 8.824305 10.689311 8.994957 43 H 3.226168 6.971181 8.516670 10.593767 9.603708 41 42 43 41 H 0.000000 42 H 6.655167 0.000000 43 H 7.230205 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257177 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7251359661 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6909923072 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 2351 1837. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3295 2691. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001367 -0.000000248 -0.000000096 2 9 -0.000000212 -0.000001724 -0.000000010 3 9 -0.000001234 0.000001122 0.000000082 4 8 0.000001145 0.000000616 -0.000000067 5 1 0.000001277 0.000000800 -0.000000083 6 7 0.000000129 0.000002004 0.000000047 7 7 0.000000820 0.000001493 -0.000000028 8 7 0.000000260 0.000001771 -0.000000047 9 7 0.000000047 -0.000000120 -0.000000014 10 7 -0.000001170 -0.000001912 0.000000094 11 6 0.000000816 0.000001646 -0.000000024 12 6 -0.000000001 0.000002082 0.000000066 13 6 0.000000266 0.000001704 0.000000037 14 6 0.000000429 0.000000924 -0.000000059 15 6 -0.000000192 0.000000198 0.000000114 16 6 0.000000016 -0.000000513 -0.000000058 17 6 -0.000000463 -0.000001088 0.000000011 18 6 -0.000001256 -0.000000807 0.000000091 19 6 -0.000001535 -0.000000290 0.000000146 20 6 -0.000000949 0.000000540 0.000000024 21 6 -0.000000027 0.000000601 0.000000002 22 6 0.000000417 0.000000068 -0.000000060 23 6 0.000001192 -0.000000727 -0.000000089 24 6 0.000000453 -0.000000614 -0.000000050 25 6 0.000000149 -0.000000872 -0.000000030 26 6 0.000000579 -0.000001223 -0.000000034 27 6 0.000000269 -0.000001402 -0.000000037 28 6 -0.000000553 -0.000001394 0.000000084 29 6 -0.000001023 -0.000001129 0.000000138 30 6 -0.000000650 -0.000000768 0.000000055 31 6 -0.000000785 -0.000001793 -0.000000166 32 1 0.000001138 0.000001450 -0.000000062 33 1 -0.000000639 0.000002390 0.000000090 34 1 0.000000641 -0.000000666 -0.000000070 35 1 -0.000001646 -0.000001401 0.000000138 36 1 -0.000000406 0.000000931 0.000000055 37 1 0.000001650 -0.000001068 -0.000000146 38 1 0.000001205 -0.000001293 -0.000000129 39 1 0.000000622 -0.000001769 -0.000000101 40 1 -0.000001598 -0.000001016 0.000000095 41 1 -0.000000999 -0.000000518 0.000000065 42 1 -0.000000280 0.000001942 0.000000057 43 1 0.000000728 0.000002073 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002390 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 0.000000186 RMS 0.000000042 Search for a local minimum. Step number 213 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= -2.73D-12 DEPred=-5.85D-12 R= 4.67D-01 Trust test= 4.67D-01 RLast= 3.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-3.47557298D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38950849D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 -0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 -0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 0.00000 -0.00000 -0.00000 2.97854 R22 2.77334 0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79125 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 0.00000 -0.00000 -0.00000 2.27728 A8 1.94944 -0.00000 0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92440 A16 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 -0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 -0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11434 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 0.00000 -0.00000 -0.00000 1.95271 A29 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07615 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 0.00000 0.00000 0.00000 0.00000 2.09810 A32 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00001 0.00001 2.11886 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 0.00000 -0.00001 -0.00001 2.10809 A44 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 -0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 -0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 0.00000 0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07705 -0.00000 0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 -0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 0.00000 0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 0.00000 0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 -0.00000 -0.00000 3.12291 D5 -0.84933 -0.00000 0.00000 -0.00002 -0.00002 -0.84935 D6 1.68033 0.00000 0.00000 -0.00001 -0.00001 1.68031 D7 2.90251 -0.00000 0.00000 -0.00001 -0.00001 2.90250 D8 -0.00796 -0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 0.00001 0.00001 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00001 0.00001 -0.00420 D17 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 -0.00001 -0.00001 -3.11982 D19 0.01967 0.00000 0.00000 -0.00001 -0.00001 0.01965 D20 -0.84167 0.00000 0.00000 0.00003 0.00003 -0.84164 D21 -2.99533 0.00000 0.00000 0.00003 0.00003 -2.99529 D22 1.21492 0.00000 0.00000 0.00003 0.00003 1.21495 D23 2.27161 0.00000 0.00000 0.00004 0.00004 2.27165 D24 0.11795 0.00000 0.00000 0.00004 0.00004 0.11799 D25 -1.95499 0.00000 0.00000 0.00004 0.00004 -1.95495 D26 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 0.00000 -0.00000 -0.00000 -3.13043 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17677 0.00000 0.00000 0.00000 0.00000 1.17678 D31 -1.31006 0.00000 0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61582 -0.00000 0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 0.00000 0.00000 -0.00000 -0.00000 0.80093 D35 -0.50483 0.00000 0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89807 0.00000 0.00000 0.00000 0.00000 -0.89807 D37 2.89829 0.00000 0.00000 -0.00000 -0.00000 2.89828 D38 1.59253 -0.00000 0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 0.00000 0.00000 0.00001 0.00001 -0.03306 D40 -2.58384 0.00000 0.00000 0.00001 0.00001 -2.58384 D41 2.44362 0.00000 0.00000 0.00001 0.00001 2.44363 D42 -0.10716 0.00000 0.00000 0.00001 0.00001 -0.10715 D43 0.08074 0.00000 0.00000 -0.00000 -0.00000 0.08073 D44 2.67714 0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 0.00000 0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 -0.00000 0.00000 -0.00001 -0.00001 -2.87881 D48 0.27920 -0.00000 0.00000 -0.00001 -0.00001 0.27919 D49 -0.25760 -0.00000 0.00000 -0.00001 -0.00001 -0.25761 D50 2.90040 -0.00000 0.00000 -0.00001 -0.00001 2.90039 D51 2.30481 -0.00000 0.00000 -0.00001 -0.00001 2.30479 D52 -0.82038 -0.00000 0.00000 -0.00001 -0.00001 -0.82039 D53 0.02713 0.00000 0.00000 0.00002 0.00002 0.02715 D54 3.06911 -0.00000 0.00000 0.00001 0.00001 3.06912 D55 -2.54457 0.00000 0.00000 0.00002 0.00002 -2.54455 D56 0.49742 0.00000 0.00000 0.00001 0.00001 0.49743 D57 1.18261 0.00000 0.00000 0.00002 0.00002 1.18263 D58 -2.05859 0.00000 0.00000 0.00002 0.00002 -2.05858 D59 -0.23421 0.00000 0.00000 0.00001 0.00001 -0.23421 D60 -2.57215 -0.00000 0.00000 0.00000 0.00000 -2.57214 D61 2.28111 -0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 0.00000 0.00000 0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12940 D64 -0.20668 0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84724 0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46482 0.00000 0.00000 0.00001 0.00001 0.46483 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48525 D70 -2.48588 0.00000 0.00000 0.00001 0.00001 -2.48587 D71 -0.25182 -0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 0.00000 -0.00001 -0.00001 2.70798 D73 2.79024 -0.00000 0.00000 -0.00001 -0.00001 2.79023 D74 -0.24871 -0.00000 0.00000 -0.00001 -0.00001 -0.24872 D75 -0.05478 0.00000 0.00000 0.00002 0.00002 -0.05476 D76 3.07015 0.00000 0.00000 0.00002 0.00002 3.07016 D77 1.28103 0.00000 0.00000 0.00001 0.00001 1.28104 D78 -1.87723 0.00000 0.00000 0.00001 0.00001 -1.87722 D79 -2.67222 0.00000 0.00000 0.00002 0.00002 -2.67220 D80 0.45271 0.00000 0.00000 0.00002 0.00002 0.45273 D81 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 0.00000 -0.00000 -0.00000 3.13898 D83 -3.12192 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 -0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95257 -0.00000 0.00000 0.00001 0.00001 -2.95256 D86 0.18959 -0.00000 0.00000 0.00001 0.00001 0.18960 D87 0.19957 -0.00000 0.00000 0.00001 0.00001 0.19957 D88 -2.94146 0.00000 0.00000 0.00001 0.00001 -2.94145 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 -0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13406 -0.00000 0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00166 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.900186D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721836 5.243753 7.310631 2 9 0 -1.084189 8.017447 3.886654 3 9 0 3.937967 9.708404 4.055821 4 8 0 3.114103 5.633787 4.849456 5 1 0 3.284128 5.418557 3.910708 6 7 0 5.213058 7.482198 0.928329 7 7 0 4.354732 6.046554 2.436317 8 7 0 4.959643 7.083868 3.063275 9 7 0 2.065439 7.505614 8.473204 10 7 0 -0.534406 9.408738 15.376978 11 6 0 4.530771 6.334529 1.159215 12 6 0 5.460332 7.926966 2.149610 13 6 0 4.959979 7.156848 4.514383 14 6 0 3.561068 6.918538 5.052943 15 6 0 2.448747 8.030802 4.953226 16 6 0 1.090565 7.559629 4.614029 17 6 0 0.150177 8.435696 4.211142 18 6 0 0.392181 9.854508 4.357342 19 6 0 1.681687 10.263476 4.334137 20 6 0 2.691153 9.395232 4.469480 21 6 0 3.116214 7.540173 6.305734 22 6 0 2.334999 6.873588 7.367698 23 6 0 1.062624 5.467369 8.877211 24 6 0 1.343731 6.721198 9.345027 25 6 0 0.941891 7.282063 10.649758 26 6 0 0.408180 6.470605 11.658883 27 6 0 0.024720 7.012445 12.875007 28 6 0 0.177375 8.385451 13.100750 29 6 0 0.716099 9.205954 12.103673 30 6 0 1.093957 8.652882 10.890241 31 6 0 -0.216195 8.951385 14.359625 32 1 0 4.154053 5.693313 0.375739 33 1 0 5.983986 8.833263 2.413899 34 1 0 0.855413 6.507562 4.707228 35 1 0 -0.445375 10.491028 4.637832 36 1 0 3.761048 8.313029 6.711181 37 1 0 0.503691 4.675698 9.354132 38 1 0 0.298326 5.402913 11.505211 39 1 0 -0.386233 6.376964 13.651009 40 1 0 0.834970 10.268820 12.280727 41 1 0 1.511542 9.282073 10.113512 42 1 0 5.357479 8.124358 4.806924 43 1 0 5.603533 6.368717 4.913118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224058 0.000000 3 F 5.952993 5.301887 0.000000 4 O 2.854456 4.922853 4.232151 0.000000 5 H 3.745770 5.083012 4.341813 0.977998 0.000000 6 N 7.611376 6.978073 4.045127 4.816375 4.107793 7 N 5.597818 5.964039 4.025621 2.744590 1.927278 8 N 5.648846 6.170692 2.986161 2.949440 2.509732 9 N 2.566253 5.587359 5.279385 4.211292 5.163078 10 N 9.354340 11.587299 12.176227 11.763953 12.727061 11 C 6.849805 6.465208 4.486064 4.014457 3.156555 12 C 6.914631 6.771725 3.020720 4.248838 3.758915 13 C 4.686630 6.137316 2.786615 2.416453 2.488885 14 C 3.359291 4.913883 2.986579 1.375416 1.905607 15 C 3.722016 3.690446 2.416084 2.489808 2.934029 16 C 3.610187 2.338424 3.610614 2.803390 3.144928 17 C 4.718627 1.343088 3.998908 4.128316 4.360623 18 C 5.634622 2.403333 3.561582 5.046337 5.314179 19 C 5.835988 3.590955 2.340164 4.873540 5.120581 20 C 5.123133 4.060934 1.350458 3.804173 4.059284 21 C 2.868388 4.870640 3.230884 2.398970 3.203997 22 C 1.742294 5.011679 4.644805 2.913014 3.868946 23 C 1.714274 6.001447 7.035607 4.523171 5.440920 24 C 2.542552 6.113010 6.605237 4.952458 5.915558 25 C 3.989084 7.098265 7.638298 6.409276 7.373840 26 C 4.705120 8.063958 8.986060 7.374997 8.331392 27 C 6.080358 9.112091 10.017971 8.709446 9.670723 28 C 6.766173 9.307338 9.884482 9.180407 10.144518 29 C 6.299507 8.495469 8.683364 8.434125 9.384232 30 C 4.982971 7.361952 7.477421 7.048902 7.998224 31 C 8.197000 10.550297 11.135462 10.608518 11.572079 32 H 7.362779 6.720663 5.450748 4.593384 3.650790 33 H 7.418119 7.265925 2.765497 4.940122 4.603247 34 H 3.020863 2.591361 4.491309 2.425983 2.778315 35 H 6.274915 2.662885 4.490538 6.025567 6.337813 36 H 3.733387 5.616195 3.004880 3.326093 4.055622 37 H 2.445907 6.601664 8.074310 5.293798 6.157397 38 H 4.432405 8.172487 9.342250 7.230559 8.160376 39 H 6.777058 9.925773 11.039240 9.501158 10.452921 40 H 7.123180 8.900130 8.808617 9.049960 9.979010 41 H 4.920203 6.863736 6.539489 6.602157 7.519547 42 H 5.271085 6.507951 2.255741 3.352236 3.524677 43 H 4.699062 6.964020 3.829174 2.596428 2.699494 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175157 6.619193 6.149928 0.000000 10 N 15.668706 14.236174 13.682722 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402972 12 C 1.323061 2.200113 1.340256 7.189622 14.597800 13 C 3.609665 2.432577 1.452942 4.916529 12.379629 14 C 4.478752 2.870016 2.437648 3.778855 11.382429 15 C 4.913469 3.728921 3.282255 3.579524 10.929433 16 C 5.530401 4.205546 4.195350 3.980770 11.040869 17 C 6.108910 5.151338 5.126012 4.764289 11.229040 18 C 6.373919 5.821741 5.496614 5.025675 11.067504 19 C 5.639647 5.341285 4.740253 4.988481 11.295396 20 C 4.749679 4.256159 3.530703 4.471239 11.374441 21 C 5.772053 4.328650 3.757657 2.408993 9.955200 22 C 7.079484 5.392757 5.045893 1.301639 8.877445 23 C 9.190775 7.256621 7.183431 2.307229 7.767359 24 C 9.294708 7.566475 7.257187 1.377042 6.865472 25 C 10.620221 8.979676 8.586987 2.459618 5.389694 26 C 11.800634 10.040459 9.745583 3.737152 4.831700 27 C 13.033136 11.342319 10.983108 4.876845 3.509231 28 C 13.203855 11.689777 11.194423 5.074749 2.595180 29 C 12.168906 10.801816 10.209785 4.229915 3.509901 30 C 10.843302 9.428385 8.869427 2.846414 4.832565 31 C 14.561422 13.095674 12.565208 6.476578 1.159929 32 H 2.151036 2.100246 3.131368 8.556616 16.150021 33 H 2.150959 3.228113 2.128696 7.337086 14.521088 34 H 5.849706 4.196999 4.458634 4.079565 11.144145 35 H 7.404819 6.902250 6.580440 5.470554 10.793911 36 H 6.019966 4.874816 4.031710 2.575215 9.733834 37 H 10.052300 8.035293 8.076489 3.350152 7.730070 38 H 11.846875 9.955578 9.788757 4.091101 5.632997 39 H 13.944181 12.180117 11.881844 5.839025 3.491787 40 H 12.482382 11.275135 10.588592 4.862776 3.493093 41 H 10.065205 8.802933 8.150298 2.480568 5.648541 42 H 3.934047 3.307952 2.069107 4.966083 12.169222 43 H 4.155822 2.792461 2.085175 5.146344 12.506333 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481032 2.536846 0.000000 14 C 4.054936 3.612959 1.517824 0.000000 15 C 4.648299 4.115906 2.694933 1.576176 0.000000 16 C 5.027090 5.030225 3.891597 2.589793 1.477064 17 C 5.737488 5.718956 4.986141 3.826822 2.449092 18 C 6.304459 5.854541 5.307241 4.375571 2.812551 19 C 5.799486 4.950716 4.520047 3.903506 2.440591 20 C 4.869286 3.899481 3.187468 2.689087 1.467801 21 C 5.471856 4.787261 2.599105 1.467587 1.586036 22 C 6.607364 6.172985 3.887436 2.619801 2.679880 23 C 8.505732 8.405359 6.089169 4.793030 4.887758 24 C 8.792852 8.377010 6.049971 4.835029 4.714237 25 C 10.190598 9.648042 7.335089 6.190038 5.939840 26 C 11.280838 10.866070 8.499040 7.333470 7.180805 27 C 12.570754 12.058870 9.709668 8.584827 8.346710 28 C 12.874727 12.167469 9.904971 8.852593 8.465639 29 C 11.940601 11.100762 8.933458 7.939704 7.450633 30 C 10.577303 9.797490 7.604986 6.570284 6.121323 31 C 14.269984 13.503957 11.266851 10.247659 9.819864 32 H 1.080236 3.137226 4.463163 4.871247 5.415285 33 H 3.151148 1.079554 2.875933 4.062174 4.426064 34 H 5.111418 5.455400 4.160075 2.758439 2.217992 35 H 7.357941 6.902393 6.352153 5.383919 3.811578 36 H 5.944011 4.883087 2.756830 2.175856 2.211830 37 H 9.280397 9.329746 7.031200 5.733944 5.865828 38 H 11.217002 10.979272 8.583645 7.387446 7.379608 39 H 13.424741 12.994884 10.614525 9.476351 9.296436 40 H 12.362266 11.380588 9.328246 8.420027 7.829768 41 H 9.898646 8.991829 6.910756 5.949472 5.391900 42 H 4.146410 2.666619 1.086123 2.177526 2.913912 43 H 3.904328 3.175787 1.092841 2.119792 3.566064 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446710 0.000000 19 C 2.781826 2.387767 1.353004 0.000000 20 C 2.439716 2.728371 2.347080 1.338353 0.000000 21 C 2.639223 3.739874 4.070963 3.655332 2.644570 22 C 3.098703 4.144571 4.660758 4.595721 3.858134 23 C 4.749005 5.604973 6.334484 6.635164 6.124402 24 C 4.811382 5.542639 5.966580 6.145809 5.721622 25 C 6.043936 6.588889 6.820129 7.023047 6.761748 26 C 7.161116 7.706944 8.047580 8.346232 8.090298 27 C 8.347406 8.780885 8.986822 9.287691 9.134573 28 C 8.575565 8.889792 8.868565 9.090844 9.046411 29 C 7.677589 7.950196 7.780179 7.900405 7.887811 30 C 6.370718 6.748945 6.679459 6.776574 6.657950 31 C 9.930823 10.168179 10.061382 10.287563 10.318170 32 H 5.552585 6.185629 6.878982 6.532067 5.709903 33 H 5.514371 6.117309 6.007346 4.923678 3.922241 34 H 1.082048 2.112145 3.396918 3.863783 3.430030 35 H 3.309498 2.182004 1.088730 2.160649 3.326698 36 H 3.478094 4.393589 4.389303 3.711917 2.709439 37 H 5.579431 6.380666 7.197251 7.603374 7.135742 38 H 7.264121 7.900833 8.421255 8.772860 8.435979 39 H 9.232910 9.676632 9.953466 10.304629 10.143014 40 H 8.135312 8.303463 7.946556 7.991574 8.076147 41 H 5.778265 6.116179 5.891871 5.864579 5.767095 42 H 4.308444 5.250513 5.277285 4.279113 2.972925 43 H 4.677030 5.874033 6.294269 5.557450 4.223573 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093736 4.721154 3.028610 2.508383 1.400587 27 C 7.279504 5.973870 4.409862 3.779600 2.421906 28 C 7.451410 6.309434 5.209333 4.270314 2.794514 29 C 6.492416 5.521795 4.950470 3.765377 2.422025 30 C 5.132772 4.136953 3.768390 2.486258 1.400036 31 C 8.829588 7.727411 6.620469 5.705550 4.229765 32 H 6.297050 7.320484 9.048923 9.455293 10.881065 33 H 5.004256 6.457210 8.793375 8.604261 9.780507 34 H 2.955120 3.066146 4.302754 4.668327 5.993413 35 H 4.916743 5.316815 6.744149 6.290485 6.954510 36 H 1.085129 2.129934 4.480062 3.913373 4.952062 37 H 4.931858 3.482863 1.080094 2.211295 2.943435 38 H 6.288317 4.840448 2.737643 2.738091 2.162679 39 H 8.220295 6.865256 5.071065 4.653253 3.404501 40 H 6.953426 6.157560 5.889795 4.632796 3.404734 41 H 4.484235 3.744112 4.035088 2.678957 2.147580 42 H 2.758799 4.154200 6.486340 6.218794 7.371946 43 H 3.081954 4.118637 6.094778 6.157269 7.448096 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425787 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914071 13.229633 13.601010 12.716234 11.343632 33 H 11.051764 12.176330 12.170705 11.035454 9.787405 34 H 6.966124 8.225422 8.627712 7.874524 6.548966 35 H 8.135570 8.953914 8.743126 7.664151 6.696338 36 H 6.254279 7.324235 7.326291 6.256836 4.969247 37 H 2.922789 4.252807 5.282603 5.303614 4.304189 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612770 9.734918 9.782085 8.715205 7.447396 43 H 8.515129 9.743162 10.027348 9.145545 7.828134 31 32 33 34 35 31 C 0.000000 32 H 15.008770 0.000000 33 H 13.459442 4.166778 0.000000 34 H 10.014459 5.505072 6.080338 0.000000 35 H 9.845622 7.895458 7.002196 4.191046 0.000000 36 H 8.644342 6.866964 4.866080 3.964625 5.170730 37 H 6.622288 9.745369 9.771684 5.007310 7.547336 38 H 4.583020 11.782024 11.258152 6.909643 8.579213 39 H 2.675573 14.046863 13.148602 9.030502 9.907895 40 H 2.676266 13.178783 11.221742 8.456085 7.752580 41 H 4.596075 10.709168 8.915617 6.111982 5.939206 42 H 11.090713 5.195538 2.573252 4.784618 6.269198 43 H 11.391923 4.810922 3.530556 4.754610 7.325198 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591050 2.279947 0.000000 39 H 8.313212 4.706318 2.453946 0.000000 40 H 6.588391 6.321212 4.956457 4.302970 0.000000 41 H 4.192276 4.776098 4.296114 4.955309 2.475528 42 H 2.492064 7.491970 8.824304 10.689315 8.994973 43 H 3.226164 6.971177 8.516671 10.593777 9.603731 41 42 43 41 H 0.000000 42 H 6.655179 0.000000 43 H 7.230223 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257187 0.0643489 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7258464158 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6917027421 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000022 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3046. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1797 1306. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 316. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1797 1306. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001382 -0.000000308 -0.000000019 2 9 -0.000000218 -0.000001740 -0.000000000 3 9 -0.000001176 0.000001209 0.000000201 4 8 0.000001043 0.000000600 -0.000000162 5 1 0.000001261 0.000000685 -0.000000070 6 7 0.000000342 0.000001895 -0.000000095 7 7 0.000000969 0.000001551 -0.000000073 8 7 0.000000712 0.000001693 0.000000085 9 7 0.000000023 -0.000000078 0.000000007 10 7 -0.000001111 -0.000001923 0.000000135 11 6 0.000000697 0.000001632 -0.000000078 12 6 -0.000000696 0.000002310 0.000000058 13 6 0.000000373 0.000001692 -0.000000019 14 6 0.000000550 0.000001058 0.000000146 15 6 -0.000000444 0.000000209 -0.000000207 16 6 0.000000160 -0.000000490 0.000000055 17 6 -0.000000488 -0.000000918 -0.000000015 18 6 -0.000001449 -0.000001105 0.000000076 19 6 -0.000001296 0.000000111 0.000000089 20 6 -0.000001088 0.000000187 0.000000132 21 6 0.000000136 0.000000524 0.000000136 22 6 0.000000364 0.000000119 -0.000000132 23 6 0.000001040 -0.000000715 -0.000000180 24 6 0.000000601 -0.000000627 -0.000000004 25 6 0.000000130 -0.000000888 -0.000000031 26 6 0.000000543 -0.000001281 -0.000000058 27 6 0.000000257 -0.000001556 -0.000000015 28 6 -0.000000498 -0.000001415 0.000000040 29 6 -0.000000979 -0.000000993 0.000000047 30 6 -0.000000637 -0.000000753 0.000000052 31 6 -0.000000896 -0.000001726 -0.000000104 32 1 0.000001202 0.000001434 -0.000000047 33 1 -0.000000690 0.000002378 0.000000116 34 1 0.000000658 -0.000000635 -0.000000057 35 1 -0.000001636 -0.000001394 0.000000070 36 1 -0.000000454 0.000000941 0.000000004 37 1 0.000001669 -0.000001062 -0.000000164 38 1 0.000001201 -0.000001246 -0.000000096 39 1 0.000000640 -0.000001781 -0.000000105 40 1 -0.000001578 -0.000001024 0.000000091 41 1 -0.000001015 -0.000000516 0.000000090 42 1 -0.000000269 0.000001867 0.000000065 43 1 0.000000665 0.000002081 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002378 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 0.000000238 RMS 0.000000060 Search for a local minimum. Step number 214 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 9.55D-12 DEPred=-1.90D-11 R=-5.03D-01 Trust test=-5.03D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-7.97974918D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34536 0.65464 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 0.00000 2.55200 R5 1.84815 0.00000 -0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 0.00000 -0.00000 0.00000 0.00000 2.59916 R7 2.56054 -0.00000 0.00000 -0.00000 0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 0.00000 2.55987 R10 2.49623 0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 0.00000 -0.00000 0.00000 2.53272 R12 2.74566 0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 -0.00000 0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 -0.00000 0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 0.00000 -0.00000 2.05248 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97854 -0.00000 0.00000 -0.00000 0.00000 2.97854 R22 2.77334 -0.00000 -0.00000 0.00000 -0.00000 2.77334 R23 2.79125 -0.00000 -0.00000 0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99717 R26 2.54527 0.00000 0.00000 -0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 0.00000 -0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 -0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 0.00000 -0.00000 1.91029 A6 2.09533 0.00000 -0.00000 0.00000 -0.00000 2.09533 A7 2.27728 0.00000 0.00000 -0.00000 0.00000 2.27728 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 -0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 0.00000 -0.00000 0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 0.00000 -0.00000 0.00000 1.92621 A13 2.21286 -0.00000 0.00000 -0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 0.00000 -0.00000 2.14411 A15 1.92440 -0.00000 -0.00000 -0.00000 -0.00000 1.92440 A16 1.89002 0.00000 0.00000 -0.00000 0.00000 1.89002 A17 1.90531 0.00000 -0.00000 0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 -0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 -0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 0.00000 0.00000 2.11435 A25 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 -0.00000 0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95271 0.00000 0.00000 -0.00000 0.00000 1.95272 A29 2.07615 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09810 0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 0.00000 -0.00000 0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 -0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 -0.00000 0.00000 -0.00000 2.11886 A41 2.05895 -0.00000 -0.00000 0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 0.00000 -0.00000 2.11175 A43 2.10809 0.00000 0.00000 -0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 -0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 -0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 0.00000 -0.00000 2.08788 A60 2.07705 0.00000 0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84935 0.00000 0.00001 -0.00000 0.00001 -0.84934 D6 1.68031 -0.00000 0.00001 -0.00000 0.00001 1.68032 D7 2.90250 0.00000 0.00001 -0.00000 0.00001 2.90251 D8 -0.00796 -0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11802 0.00000 -0.00000 0.00000 -0.00000 3.11802 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 0.00000 -0.00000 -3.13690 D16 -0.00420 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 -0.00000 -0.00000 3.13527 D18 -3.11982 -0.00000 0.00000 -0.00000 0.00000 -3.11981 D19 0.01965 0.00000 0.00001 -0.00000 0.00001 0.01966 D20 -0.84164 -0.00000 -0.00002 0.00001 -0.00001 -0.84165 D21 -2.99529 -0.00000 -0.00002 0.00001 -0.00002 -2.99531 D22 1.21495 -0.00000 -0.00002 0.00001 -0.00002 1.21493 D23 2.27165 -0.00000 -0.00003 0.00001 -0.00002 2.27163 D24 0.11799 -0.00000 -0.00003 0.00001 -0.00002 0.11797 D25 -1.95495 -0.00000 -0.00003 0.00001 -0.00002 -1.95497 D26 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 -0.00000 -0.00000 -3.13043 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 -0.00000 0.00000 0.00000 1.17678 D31 -1.31006 0.00000 0.00000 0.00000 0.00000 -1.31006 D32 -2.61582 0.00000 0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 -0.00000 -0.00000 0.00000 0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 0.00000 0.00000 0.80093 D35 -0.50483 0.00000 0.00000 0.00000 0.00000 -0.50483 D36 -0.89807 -0.00000 -0.00000 0.00000 0.00000 -0.89807 D37 2.89828 -0.00000 0.00000 0.00000 0.00000 2.89829 D38 1.59253 -0.00000 0.00000 0.00000 0.00000 1.59253 D39 -0.03306 -0.00000 -0.00000 -0.00000 -0.00000 -0.03306 D40 -2.58384 -0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44363 0.00000 -0.00001 -0.00000 -0.00001 2.44362 D42 -0.10715 -0.00000 -0.00001 -0.00000 -0.00001 -0.10715 D43 0.08073 0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 0.00000 0.00000 0.19780 D47 -2.87881 0.00000 0.00001 -0.00000 0.00000 -2.87881 D48 0.27919 0.00000 0.00001 -0.00000 0.00000 0.27919 D49 -0.25761 0.00000 0.00001 -0.00000 0.00001 -0.25761 D50 2.90039 0.00000 0.00001 -0.00000 0.00000 2.90039 D51 2.30479 0.00000 0.00001 -0.00000 0.00001 2.30480 D52 -0.82039 -0.00000 0.00001 -0.00000 0.00000 -0.82039 D53 0.02715 -0.00000 -0.00001 0.00000 -0.00001 0.02714 D54 3.06912 0.00000 -0.00001 0.00000 -0.00000 3.06912 D55 -2.54455 -0.00000 -0.00001 0.00000 -0.00001 -2.54456 D56 0.49743 -0.00000 -0.00001 0.00000 -0.00001 0.49743 D57 1.18263 -0.00000 -0.00002 0.00000 -0.00001 1.18262 D58 -2.05858 -0.00000 -0.00001 0.00000 -0.00001 -2.05858 D59 -0.23421 -0.00000 -0.00000 0.00000 -0.00000 -0.23421 D60 -2.57214 -0.00000 -0.00000 0.00000 -0.00000 -2.57214 D61 2.28111 -0.00000 -0.00000 0.00000 -0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 -0.00000 -0.00000 -0.05683 D63 3.12940 -0.00000 -0.00000 0.00000 -0.00000 3.12940 D64 -0.20668 -0.00000 -0.00000 0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 -0.00000 0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 0.00000 -0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 0.00000 -0.00000 -2.84724 D68 0.46483 -0.00000 -0.00000 0.00000 -0.00000 0.46482 D69 0.48525 -0.00000 -0.00000 0.00000 -0.00000 0.48524 D70 -2.48587 -0.00000 -0.00000 0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 -0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 -0.00000 0.00000 2.70798 D73 2.79023 0.00000 0.00001 -0.00000 0.00001 2.79024 D74 -0.24872 -0.00000 0.00000 -0.00000 0.00000 -0.24872 D75 -0.05476 -0.00000 -0.00001 -0.00001 -0.00002 -0.05478 D76 3.07016 -0.00000 -0.00001 -0.00001 -0.00002 3.07015 D77 1.28104 -0.00000 -0.00001 -0.00001 -0.00002 1.28103 D78 -1.87722 -0.00000 -0.00001 -0.00001 -0.00002 -1.87723 D79 -2.67220 -0.00000 -0.00001 -0.00001 -0.00002 -2.67222 D80 0.45273 -0.00000 -0.00001 -0.00001 -0.00002 0.45271 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 -0.00000 -0.00000 -3.12192 D84 0.00956 0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95256 -0.00000 -0.00000 -0.00001 -0.00001 -2.95258 D86 0.18960 -0.00000 -0.00000 -0.00001 -0.00001 0.18959 D87 0.19957 -0.00000 -0.00000 -0.00001 -0.00001 0.19956 D88 -2.94145 -0.00000 -0.00001 -0.00001 -0.00001 -2.94146 D89 -3.13207 -0.00000 -0.00000 0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 -0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 0.00000 -0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 -0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 0.00000 0.00000 3.12472 D100 -0.01066 -0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 -0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 -0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 -0.00000 -0.00000 0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 -0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D108 -0.00166 -0.00000 -0.00000 0.00000 0.00000 -0.00166 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.942364D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721810 5.243764 7.310624 2 9 0 -1.084185 8.017425 3.886607 3 9 0 3.937963 9.708412 4.055839 4 8 0 3.114106 5.633790 4.849462 5 1 0 3.284142 5.418554 3.910718 6 7 0 5.213055 7.482203 0.928339 7 7 0 4.354757 6.046546 2.436330 8 7 0 4.959649 7.083873 3.063285 9 7 0 2.065432 7.505618 8.473205 10 7 0 -0.534365 9.408727 15.377001 11 6 0 4.530791 6.334521 1.159227 12 6 0 5.460318 7.926980 2.149619 13 6 0 4.959978 7.156856 4.514393 14 6 0 3.561065 6.918544 5.052947 15 6 0 2.448739 8.030802 4.953218 16 6 0 1.090563 7.559621 4.614010 17 6 0 0.150176 8.435682 4.211107 18 6 0 0.392171 9.854495 4.357303 19 6 0 1.681675 10.263473 4.334114 20 6 0 2.691143 9.395232 4.469474 21 6 0 3.116200 7.540180 6.305733 22 6 0 2.334984 6.873595 7.367695 23 6 0 1.062602 5.467378 8.877205 24 6 0 1.343720 6.721203 9.345026 25 6 0 0.941890 7.282065 10.649762 26 6 0 0.408160 6.470609 11.658879 27 6 0 0.024711 7.012445 12.875008 28 6 0 0.177394 8.385446 13.100763 29 6 0 0.716137 9.205947 12.103694 30 6 0 1.093984 8.652878 10.890258 31 6 0 -0.216165 8.951377 14.359643 32 1 0 4.154086 5.693295 0.375753 33 1 0 5.983954 8.833287 2.413906 34 1 0 0.855415 6.507554 4.707210 35 1 0 -0.445393 10.491013 4.637777 36 1 0 3.761027 8.313042 6.711180 37 1 0 0.503665 4.675708 9.354124 38 1 0 0.298283 5.402920 11.505197 39 1 0 -0.386256 6.376966 13.651004 40 1 0 0.835029 10.268809 12.280758 41 1 0 1.511582 9.282067 10.113535 42 1 0 5.357475 8.124368 4.806934 43 1 0 5.603533 6.368728 4.913133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224050 0.000000 3 F 5.952986 5.301891 0.000000 4 O 2.854457 4.922849 4.232153 0.000000 5 H 3.745770 5.083010 4.341823 0.977998 0.000000 6 N 7.611370 6.978040 4.045136 4.816370 4.107790 7 N 5.597822 5.964039 4.025642 2.744593 1.927281 8 N 5.648848 6.170681 2.986170 2.949440 2.509731 9 N 2.566253 5.587389 5.279375 4.211291 5.163079 10 N 9.354340 11.587371 12.176216 11.763952 12.727063 11 C 6.849803 6.465193 4.486083 4.014456 3.156554 12 C 6.914626 6.771693 3.020718 4.248833 3.758911 13 C 4.686636 6.137312 2.786615 2.416453 2.488884 14 C 3.359293 4.913882 2.986577 1.375416 1.905608 15 C 3.722011 3.690445 2.416083 2.489808 2.934033 16 C 3.610179 2.338424 3.610615 2.803388 3.144929 17 C 4.718620 1.343088 3.998910 4.128313 4.360623 18 C 5.634615 2.403332 3.561582 5.046335 5.314180 19 C 5.835983 3.590957 2.340164 4.873541 5.120586 20 C 5.123127 4.060934 1.350458 3.804173 4.059289 21 C 2.868389 4.870644 3.230875 2.398969 3.203998 22 C 1.742294 5.011690 4.644796 2.913014 3.868946 23 C 1.714274 6.001458 7.035598 4.523171 5.440921 24 C 2.542552 6.113040 6.605227 4.952457 5.915559 25 C 3.989084 7.098310 7.638288 6.409276 7.373842 26 C 4.705119 8.063991 8.986051 7.374996 8.331392 27 C 6.080358 9.112134 10.017960 8.709446 9.670723 28 C 6.766174 9.307400 9.884472 9.180407 10.144519 29 C 6.299508 8.495544 8.683353 8.434124 9.384235 30 C 4.982972 7.362021 7.477410 7.048901 7.998227 31 C 8.197001 10.550366 11.135451 10.608517 11.572080 32 H 7.362777 6.720652 5.450771 4.593384 3.650789 33 H 7.418113 7.265884 2.765478 4.940116 4.603242 34 H 3.020855 2.591360 4.491312 2.425980 2.778315 35 H 6.274910 2.662883 4.490538 6.025566 6.337814 36 H 3.733390 5.616198 3.004863 3.326093 4.055622 37 H 2.445906 6.601673 8.074301 5.293798 6.157397 38 H 4.432404 8.172501 9.342241 7.230558 8.160375 39 H 6.777058 9.925808 11.039230 9.501157 10.452921 40 H 7.123180 8.900219 8.808606 9.049959 9.979013 41 H 4.920204 6.863816 6.539479 6.602157 7.519551 42 H 5.271091 6.507950 2.255738 3.352237 3.524676 43 H 4.699071 6.964016 3.829173 2.596427 2.699489 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175151 6.619197 6.149926 0.000000 10 N 15.668700 14.236177 13.682716 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402975 12 C 1.323061 2.200113 1.340256 7.189614 14.597788 13 C 3.609666 2.432577 1.452942 4.916526 12.379619 14 C 4.478747 2.870020 2.437647 3.778854 11.382427 15 C 4.913457 3.728929 3.282254 3.579532 10.929447 16 C 5.530380 4.205550 4.195343 3.980788 11.040904 17 C 6.108881 5.151340 5.126003 4.764316 11.229096 18 C 6.373892 5.821745 5.496607 5.025702 11.067561 19 C 5.639628 5.341294 4.740250 4.988498 11.295431 20 C 4.749669 4.256171 3.530704 4.471244 11.374455 21 C 5.772048 4.328655 3.757657 2.408992 9.955199 22 C 7.079478 5.392760 5.045892 1.301639 8.877445 23 C 9.190770 7.256624 7.183432 2.307229 7.767360 24 C 9.294703 7.566478 7.257185 1.377042 6.865472 25 C 10.620216 8.979680 8.586984 2.459618 5.389694 26 C 11.800629 10.040462 9.745582 3.737153 4.831699 27 C 13.033131 11.342322 10.983106 4.876846 3.509231 28 C 13.203850 11.689780 11.194419 5.074749 2.595180 29 C 12.168901 10.801820 10.209779 4.229913 3.509901 30 C 10.843296 9.428389 8.869422 2.846412 4.832565 31 C 14.561416 13.095678 12.565203 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556619 16.150029 33 H 2.150959 3.228113 2.128696 7.337073 14.521069 34 H 5.849687 4.197002 4.458628 4.079582 11.144179 35 H 7.404789 6.902253 6.580433 5.470587 10.793988 36 H 6.019962 4.874820 4.031711 2.575210 9.733825 37 H 10.052294 8.035296 8.076490 3.350153 7.730072 38 H 11.846870 9.955581 9.788759 4.091103 5.632997 39 H 13.944176 12.180119 11.881843 5.839026 3.491787 40 H 12.482376 11.275139 10.588584 4.862774 3.493093 41 H 10.065200 8.802939 8.150291 2.480565 5.648540 42 H 3.934048 3.307953 2.069108 4.966079 12.169209 43 H 4.155826 2.792453 2.085175 5.146338 12.506314 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536846 0.000000 14 C 4.054936 3.612952 1.517824 0.000000 15 C 4.648299 4.115891 2.694934 1.576177 0.000000 16 C 5.027083 5.030202 3.891595 2.589793 1.477063 17 C 5.737476 5.718926 4.986138 3.826822 2.449091 18 C 6.304450 5.854511 5.307240 4.375571 2.812551 19 C 5.799485 4.950693 4.520049 3.903509 2.440593 20 C 4.869291 3.899464 3.187469 2.689088 1.467800 21 C 5.471856 4.787253 2.599106 1.467586 1.586037 22 C 6.607363 6.172978 3.887437 2.619801 2.679882 23 C 8.505731 8.405353 6.089171 4.793031 4.887759 24 C 8.792853 8.377002 6.049969 4.835029 4.714243 25 C 10.190599 9.648033 7.335084 6.190038 5.939850 26 C 11.280838 10.866064 8.499039 7.333471 7.180811 27 C 12.570754 12.058863 9.709665 8.584827 8.346719 28 C 12.874729 12.167458 9.904963 8.852592 8.465652 29 C 11.940605 11.100749 8.933446 7.939702 7.450650 30 C 10.577306 9.797478 7.604975 6.570282 6.121338 31 C 14.269987 13.503945 11.266841 10.247657 9.819878 32 H 1.080236 3.137226 4.463162 4.871248 5.415288 33 H 3.151148 1.079554 2.875934 4.062164 4.426041 34 H 5.111410 5.455380 4.160073 2.758440 2.217991 35 H 7.357930 6.902363 6.352154 5.383921 3.811579 36 H 5.944011 4.883081 2.756832 2.175856 2.211829 37 H 9.280395 9.329741 7.031202 5.733945 5.865828 38 H 11.217001 10.979268 8.583649 7.387448 7.379610 39 H 13.424740 12.994877 10.614523 9.476351 9.296442 40 H 12.362271 11.380573 9.328230 8.420024 7.829788 41 H 9.898651 8.991815 6.910742 5.949469 5.391920 42 H 4.146411 2.666620 1.086123 2.177527 2.913915 43 H 3.904326 3.175794 1.092841 2.119792 3.566065 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781828 2.387768 1.353005 0.000000 20 C 2.439716 2.728370 2.347079 1.338353 0.000000 21 C 2.639226 3.739877 4.070967 3.655335 2.644569 22 C 3.098709 4.144581 4.660767 4.595726 3.858133 23 C 4.749010 5.604981 6.334492 6.635168 6.124400 24 C 4.811398 5.542663 5.966603 6.145822 5.721625 25 C 6.043960 6.588924 6.820164 7.023069 6.761755 26 C 7.161132 7.706969 8.047605 8.346247 8.090302 27 C 8.347427 8.780918 8.986855 9.287711 9.134579 28 C 8.575596 8.889840 8.868615 9.090874 9.046422 29 C 7.677627 7.950255 7.780241 7.900444 7.887826 30 C 6.370755 6.749001 6.679516 6.776609 6.657964 31 C 9.930856 10.168232 10.061436 10.287596 10.318183 32 H 5.552582 6.185622 6.878978 6.532072 5.709912 33 H 5.514341 6.117270 6.007304 4.923641 3.922212 34 H 1.082048 2.112145 3.396918 3.863785 3.430030 35 H 3.309499 2.182003 1.088730 2.160649 3.326698 36 H 3.478095 4.393592 4.389306 3.711917 2.709434 37 H 5.579434 6.380672 7.197255 7.603376 7.135739 38 H 7.264126 7.900844 8.421266 8.772866 8.435979 39 H 9.232927 9.676659 9.953493 10.304645 10.143018 40 H 8.135357 8.303533 7.946630 7.991620 8.076166 41 H 5.778310 6.116245 5.891941 5.864623 5.767114 42 H 4.308444 5.250513 5.277287 4.279116 2.972928 43 H 4.677028 5.874031 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539610 1.475930 0.000000 26 C 6.093737 4.721155 3.028610 2.508383 1.400587 27 C 7.279504 5.973871 4.409861 3.779600 2.421906 28 C 7.451409 6.309434 5.209334 4.270314 2.794514 29 C 6.492414 5.521795 4.950472 3.765377 2.422025 30 C 5.132770 4.136953 3.768392 2.486258 1.400036 31 C 8.829587 7.727410 6.620470 5.705550 4.229765 32 H 6.297052 7.320485 9.048923 9.455296 10.881069 33 H 5.004244 6.457198 8.793366 8.604249 9.780493 34 H 2.955121 3.066153 4.302760 4.668343 5.993436 35 H 4.916751 5.316828 6.744160 6.290515 6.954557 36 H 1.085129 2.129934 4.480062 3.913370 4.952058 37 H 4.931858 3.482863 1.080094 2.211295 2.943436 38 H 6.288319 4.840450 2.737642 2.738092 2.162679 39 H 8.220296 6.865257 5.071065 4.653253 3.404501 40 H 6.953422 6.157559 5.889796 4.632796 3.404733 41 H 4.484231 3.744111 4.035090 2.678957 2.147580 42 H 2.758802 4.154201 6.486342 6.218792 7.371940 43 H 3.081957 4.118638 6.094780 6.157265 7.448088 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914072 13.229636 13.601017 12.716243 11.343641 33 H 11.051754 12.176317 12.170687 11.035433 9.787385 34 H 6.966140 8.225442 8.627742 7.874561 6.549001 35 H 8.135605 8.953960 8.743192 7.664233 6.696412 36 H 6.254278 7.324232 7.326284 6.256824 4.969235 37 H 2.922787 4.252806 5.282605 5.303617 4.304192 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392273 2.144589 1.083313 42 H 8.612769 9.734914 9.782076 8.715190 7.447383 43 H 8.515126 9.743155 10.027334 9.145525 7.828116 31 32 33 34 35 31 C 0.000000 32 H 15.008777 0.000000 33 H 13.459423 4.166778 0.000000 34 H 10.014491 5.505068 6.080312 0.000000 35 H 9.845694 7.895452 7.002154 4.191046 0.000000 36 H 8.644334 6.866965 4.866069 3.964626 5.170737 37 H 6.622290 9.745368 9.771676 5.007314 7.547344 38 H 4.583019 11.782023 11.258146 6.909648 8.579230 39 H 2.675574 14.046865 13.148592 9.030517 9.907933 40 H 2.676266 13.178795 11.221717 8.456127 7.752678 41 H 4.596074 10.709180 8.915594 6.112024 5.939295 42 H 11.090701 5.195539 2.573252 4.784619 6.269202 43 H 11.391905 4.810917 3.530568 4.754608 7.325200 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591054 2.279942 0.000000 39 H 8.313212 4.706317 2.453945 0.000000 40 H 6.588375 6.321216 4.956457 4.302970 0.000000 41 H 4.192258 4.776102 4.296115 4.955309 2.475528 42 H 2.492067 7.491973 8.824309 10.689314 8.994954 43 H 3.226168 6.971181 8.516676 10.593773 9.603705 41 42 43 41 H 0.000000 42 H 6.655162 0.000000 43 H 7.230200 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257179 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7253169317 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6911732683 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000007 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2642. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1797 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2642. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3216 3076. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001339 -0.000000353 -0.000000105 2 9 -0.000000082 -0.000001694 0.000000038 3 9 -0.000001181 0.000001102 0.000000086 4 8 0.000001169 0.000000658 -0.000000109 5 1 0.000001266 0.000000800 -0.000000056 6 7 0.000000204 0.000002040 0.000000050 7 7 0.000000883 0.000001496 -0.000000096 8 7 0.000000389 0.000001756 -0.000000007 9 7 -0.000000077 -0.000000084 0.000000067 10 7 -0.000001138 -0.000001957 -0.000000044 11 6 0.000000728 0.000001599 0.000000048 12 6 -0.000000167 0.000002119 -0.000000026 13 6 0.000000232 0.000001740 0.000000027 14 6 0.000000333 0.000000749 -0.000000009 15 6 0.000000041 0.000000384 0.000000061 16 6 -0.000000052 -0.000000541 -0.000000032 17 6 -0.000000723 -0.000001054 -0.000000066 18 6 -0.000001024 -0.000000727 0.000000080 19 6 -0.000001538 -0.000000463 0.000000148 20 6 -0.000001219 0.000000667 0.000000052 21 6 0.000000122 0.000000592 -0.000000028 22 6 0.000000398 0.000000045 -0.000000033 23 6 0.000001264 -0.000000660 -0.000000108 24 6 0.000000453 -0.000000599 -0.000000029 25 6 0.000000146 -0.000000849 -0.000000050 26 6 0.000000665 -0.000001207 -0.000000134 27 6 0.000000277 -0.000001663 -0.000000047 28 6 -0.000000502 -0.000001503 -0.000000116 29 6 -0.000000960 -0.000000951 -0.000000115 30 6 -0.000000681 -0.000000881 -0.000000009 31 6 -0.000000962 -0.000001560 0.000000421 32 1 0.000001145 0.000001446 -0.000000075 33 1 -0.000000639 0.000002375 0.000000111 34 1 0.000000638 -0.000000743 -0.000000064 35 1 -0.000001663 -0.000001416 0.000000143 36 1 -0.000000415 0.000000916 0.000000064 37 1 0.000001667 -0.000001051 -0.000000161 38 1 0.000001258 -0.000001275 -0.000000085 39 1 0.000000656 -0.000001771 -0.000000040 40 1 -0.000001655 -0.000000972 0.000000115 41 1 -0.000001052 -0.000000517 0.000000073 42 1 -0.000000279 0.000001950 0.000000064 43 1 0.000000737 0.000002057 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002375 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 0.000000327 RMS 0.000000081 Search for a local minimum. Step number 215 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= 3.18D-12 DEPred=-2.94D-11 R=-1.08D-01 Trust test=-1.08D-01 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.60954873D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29384 0.70616 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 -0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 -0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 -0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 -0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 0.00000 -0.00000 0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 0.00000 0.00000 2.86827 R19 2.05248 0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 0.00000 0.00000 -0.00000 0.00000 2.06517 R21 2.97854 0.00000 -0.00000 0.00000 0.00000 2.97855 R22 2.77334 0.00000 0.00000 -0.00000 -0.00000 2.77334 R23 2.79124 0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 -0.00000 -0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 -0.00000 0.00000 0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 -0.00000 0.00000 0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 -0.00000 0.00000 -0.00000 2.64522 R42 2.04832 0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 -0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 0.00000 -0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27728 0.00000 -0.00000 0.00000 0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 0.00000 -0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 -0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 -0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92440 -0.00000 0.00000 0.00000 0.00000 1.92440 A16 1.89002 -0.00000 -0.00000 0.00000 0.00000 1.89002 A17 1.90531 0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 0.00000 -0.00000 0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 -0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 0.00000 -0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 0.00000 -0.00000 0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 0.00000 0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 0.00000 -0.00000 2.07616 A30 2.09336 0.00000 0.00000 -0.00000 0.00000 2.09336 A31 2.09809 -0.00000 0.00000 -0.00000 0.00000 2.09810 A32 2.08312 0.00000 -0.00000 0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 0.00000 -0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 0.00000 -0.00000 2.08388 A37 2.04220 0.00000 -0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 0.00000 0.00000 -0.00000 -0.00000 2.16626 A40 2.11886 0.00000 0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 0.00000 0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 -0.00000 0.00000 0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 0.00000 -0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 0.00000 -0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 -0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A61 2.10750 0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 -0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 0.00000 0.00000 2.09702 A68 2.09245 0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 -0.00000 0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 -0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 0.00000 -0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 0.00000 0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 0.00000 -0.00000 0.00000 -0.00769 D4 3.12291 0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84934 -0.00000 -0.00001 0.00002 0.00001 -0.84933 D6 1.68032 0.00000 -0.00000 0.00001 0.00001 1.68033 D7 2.90251 -0.00000 -0.00000 0.00001 0.00001 2.90252 D8 -0.00796 -0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 -0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 0.00000 0.00000 -0.00074 D13 3.11802 -0.00000 0.00000 -0.00000 -0.00000 3.11802 D14 0.00550 0.00000 0.00000 -0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 -0.00001 -0.00000 -0.00421 D17 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 0.00000 0.00000 -3.11981 D19 0.01966 0.00000 -0.00000 0.00001 0.00000 0.01967 D20 -0.84165 0.00000 0.00001 -0.00002 -0.00001 -0.84167 D21 -2.99531 0.00000 0.00001 -0.00002 -0.00001 -2.99532 D22 1.21493 0.00000 0.00001 -0.00002 -0.00001 1.21492 D23 2.27163 0.00000 0.00002 -0.00003 -0.00002 2.27161 D24 0.11797 0.00000 0.00002 -0.00003 -0.00002 0.11796 D25 -1.95497 0.00000 0.00002 -0.00003 -0.00002 -1.95499 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 -0.00000 0.00000 -3.13482 D30 1.17678 0.00000 -0.00000 -0.00000 -0.00001 1.17677 D31 -1.31006 -0.00000 -0.00000 -0.00000 -0.00001 -1.31006 D32 -2.61581 0.00000 -0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 0.00000 -0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 0.00000 -0.00000 -0.00000 -0.00000 0.80093 D35 -0.50483 0.00000 -0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89807 0.00000 -0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 0.00000 -0.00000 -0.00000 -0.00001 2.89828 D38 1.59253 0.00000 -0.00000 -0.00000 -0.00000 1.59253 D39 -0.03306 -0.00000 0.00000 -0.00000 0.00000 -0.03306 D40 -2.58384 -0.00000 0.00000 -0.00000 0.00000 -2.58384 D41 2.44362 -0.00000 0.00000 -0.00000 0.00000 2.44363 D42 -0.10715 -0.00000 0.00001 -0.00000 0.00000 -0.10715 D43 0.08074 0.00000 -0.00000 0.00000 -0.00000 0.08074 D44 2.67714 0.00000 -0.00000 0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87881 -0.00000 -0.00000 0.00001 0.00000 -2.87880 D48 0.27919 -0.00000 -0.00000 0.00001 0.00000 0.27920 D49 -0.25761 -0.00000 -0.00000 0.00001 0.00000 -0.25760 D50 2.90039 0.00000 -0.00000 0.00001 0.00000 2.90040 D51 2.30480 -0.00000 -0.00000 0.00001 0.00001 2.30480 D52 -0.82039 -0.00000 -0.00000 0.00001 0.00001 -0.82038 D53 0.02714 0.00000 0.00001 -0.00001 -0.00001 0.02713 D54 3.06912 0.00000 0.00000 -0.00001 -0.00001 3.06911 D55 -2.54456 0.00000 0.00001 -0.00001 -0.00001 -2.54457 D56 0.49743 0.00000 0.00000 -0.00001 -0.00001 0.49742 D57 1.18262 0.00000 0.00001 -0.00002 -0.00001 1.18261 D58 -2.05858 0.00000 0.00001 -0.00001 -0.00001 -2.05859 D59 -0.23421 0.00000 0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57214 0.00000 0.00000 -0.00000 -0.00000 -2.57214 D61 2.28111 0.00000 0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 0.00000 -0.00000 0.00000 -0.05683 D63 3.12940 0.00000 0.00000 -0.00000 -0.00000 3.12940 D64 -0.20668 0.00000 0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 -0.00000 0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 0.00000 0.00000 -0.00000 -0.00000 -2.84724 D68 0.46482 0.00000 0.00000 -0.00001 -0.00000 0.46482 D69 0.48524 0.00000 0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 0.00000 0.00000 -0.00001 -0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 0.00000 0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 0.00000 0.00000 2.70798 D73 2.79024 0.00000 -0.00001 0.00001 0.00000 2.79024 D74 -0.24872 -0.00000 -0.00000 0.00000 0.00000 -0.24871 D75 -0.05478 0.00000 0.00001 0.00001 0.00002 -0.05476 D76 3.07015 0.00000 0.00001 0.00001 0.00002 3.07016 D77 1.28103 0.00000 0.00001 0.00001 0.00002 1.28105 D78 -1.87723 0.00000 0.00001 0.00001 0.00002 -1.87721 D79 -2.67222 0.00000 0.00001 0.00001 0.00002 -2.67220 D80 0.45271 0.00000 0.00001 0.00000 0.00002 0.45273 D81 0.00751 -0.00000 -0.00000 0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 -0.00000 0.00000 -0.00000 3.13898 D83 -3.12192 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95258 0.00000 0.00001 0.00002 0.00003 -2.95255 D86 0.18959 0.00000 0.00001 0.00002 0.00003 0.18961 D87 0.19956 0.00000 0.00001 0.00002 0.00003 0.19959 D88 -2.94146 0.00000 0.00001 0.00002 0.00003 -2.94144 D89 -3.13207 0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 -0.00000 0.00000 0.00000 -3.14019 D99 3.12472 0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 -0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.502955D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721827 5.243754 7.310629 2 9 0 -1.084180 8.017458 3.886632 3 9 0 3.937983 9.708412 4.055856 4 8 0 3.114097 5.633790 4.849454 5 1 0 3.284135 5.418553 3.910710 6 7 0 5.213034 7.482199 0.928330 7 7 0 4.354756 6.046533 2.436324 8 7 0 4.959644 7.083863 3.063278 9 7 0 2.065435 7.505614 8.473204 10 7 0 -0.534393 9.408732 15.376985 11 6 0 4.530779 6.334512 1.159220 12 6 0 5.460300 7.926976 2.149609 13 6 0 4.959979 7.156844 4.514386 14 6 0 3.561067 6.918538 5.052945 15 6 0 2.448748 8.030807 4.953228 16 6 0 1.090568 7.559637 4.614025 17 6 0 0.150185 8.435705 4.211127 18 6 0 0.392191 9.854517 4.357324 19 6 0 1.681698 10.263486 4.334132 20 6 0 2.691160 9.395237 4.469489 21 6 0 3.116214 7.540171 6.305736 22 6 0 2.334994 6.873588 7.367697 23 6 0 1.062615 5.467371 8.877208 24 6 0 1.343726 6.721199 9.345026 25 6 0 0.941888 7.282062 10.649758 26 6 0 0.408190 6.470601 11.658888 27 6 0 0.024734 7.012440 12.875014 28 6 0 0.177379 8.385447 13.100753 29 6 0 0.716089 9.205954 12.103671 30 6 0 1.093944 8.652883 10.890238 31 6 0 -0.216187 8.951380 14.359630 32 1 0 4.154076 5.693284 0.375747 33 1 0 5.983931 8.833287 2.413895 34 1 0 0.855412 6.507571 4.707226 35 1 0 -0.445368 10.491039 4.637800 36 1 0 3.761048 8.313025 6.711184 37 1 0 0.503679 4.675701 9.354128 38 1 0 0.298347 5.402908 11.505219 39 1 0 -0.386207 6.376957 13.651020 40 1 0 0.834952 10.268821 12.280723 41 1 0 1.511519 9.282076 10.113506 42 1 0 5.357482 8.124353 4.806927 43 1 0 5.603531 6.368712 4.913121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224066 0.000000 3 F 5.952988 5.301893 0.000000 4 O 2.854457 4.922847 4.232154 0.000000 5 H 3.745772 5.083017 4.341828 0.977998 0.000000 6 N 7.611367 6.978034 4.045145 4.816365 4.107783 7 N 5.597823 5.964056 4.025660 2.744593 1.927279 8 N 5.648845 6.170682 2.986178 2.949438 2.509727 9 N 2.566254 5.587369 5.279367 4.211292 5.163081 10 N 9.354340 11.587325 12.176203 11.763953 12.727063 11 C 6.849803 6.465203 4.486101 4.014452 3.156549 12 C 6.914621 6.771680 3.020718 4.248827 3.758904 13 C 4.686631 6.137311 2.786615 2.416453 2.488881 14 C 3.359291 4.913881 2.986578 1.375416 1.905609 15 C 3.722018 3.690445 2.416082 2.489810 2.934039 16 C 3.610190 2.338424 3.610617 2.803388 3.144937 17 C 4.718636 1.343088 3.998912 4.128312 4.360631 18 C 5.634632 2.403332 3.561582 5.046335 5.314186 19 C 5.835997 3.590958 2.340164 4.873542 5.120593 20 C 5.123133 4.060934 1.350458 3.804174 4.059295 21 C 2.868389 4.870644 3.230872 2.398969 3.203999 22 C 1.742294 5.011686 4.644792 2.913014 3.868948 23 C 1.714274 6.001459 7.035596 4.523171 5.440922 24 C 2.542552 6.113025 6.605220 4.952458 5.915561 25 C 3.989084 7.098284 7.638279 6.409277 7.373843 26 C 4.705120 8.063987 8.986042 7.374997 8.331394 27 C 6.080358 9.112121 10.017950 8.709446 9.670724 28 C 6.766173 9.307361 9.884460 9.180407 10.144520 29 C 6.299507 8.495482 8.683340 8.434125 9.384236 30 C 4.982971 7.361962 7.477398 7.048902 7.998227 31 C 8.197000 10.550322 11.135439 10.608518 11.572081 32 H 7.362777 6.720671 5.450793 4.593380 3.650786 33 H 7.418105 7.265860 2.765463 4.940109 4.603234 34 H 3.020864 2.591361 4.491314 2.425980 2.778325 35 H 6.274930 2.662881 4.490537 6.025567 6.337821 36 H 3.733387 5.616199 3.004859 3.326093 4.055622 37 H 2.445906 6.601677 8.074299 5.293799 6.157399 38 H 4.432405 8.172522 9.342234 7.230558 8.160376 39 H 6.777058 9.925809 11.039221 9.501158 10.452923 40 H 7.123179 8.900138 8.808592 9.049960 9.979014 41 H 4.920202 6.863735 6.539466 6.602158 7.519551 42 H 5.271087 6.507947 2.255733 3.352237 3.524674 43 H 4.699063 6.964016 3.829171 2.596429 2.699486 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175148 6.619202 6.149928 0.000000 10 N 15.668697 14.236182 13.682721 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402975 12 C 1.323061 2.200113 1.340256 7.189610 14.597788 13 C 3.609666 2.432576 1.452942 4.916530 12.379628 14 C 4.478745 2.870025 2.437648 3.778855 11.382428 15 C 4.913456 3.728943 3.282257 3.579524 10.929434 16 C 5.530378 4.205567 4.195346 3.980772 11.040876 17 C 6.108876 5.151358 5.126005 4.764299 11.229061 18 C 6.373886 5.821761 5.496608 5.025690 11.067529 19 C 5.639626 5.341312 4.740254 4.988490 11.295409 20 C 4.749671 4.256188 3.530708 4.471235 11.374438 21 C 5.772046 4.328660 3.757657 2.408993 9.955200 22 C 7.079476 5.392764 5.045893 1.301639 8.877445 23 C 9.190766 7.256626 7.183430 2.307229 7.767359 24 C 9.294700 7.566481 7.257186 1.377042 6.865471 25 C 10.620213 8.979683 8.586986 2.459618 5.389694 26 C 11.800624 10.040463 9.745580 3.737151 4.831700 27 C 13.033127 11.342324 10.983105 4.876845 3.509231 28 C 13.203847 11.689784 11.194423 5.074749 2.595180 29 C 12.168899 10.801826 10.209786 4.229915 3.509901 30 C 10.843294 9.428395 8.869429 2.846415 4.832565 31 C 14.561414 13.095682 12.565207 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556621 16.150028 33 H 2.150959 3.228113 2.128696 7.337067 14.521067 34 H 5.849686 4.197018 4.458631 4.079563 11.144149 35 H 7.404782 6.902269 6.580435 5.470578 10.793952 36 H 6.019962 4.874824 4.031711 2.575214 9.733832 37 H 10.052290 8.035297 8.076489 3.350152 7.730070 38 H 11.846864 9.955580 9.788753 4.091099 5.632997 39 H 13.944171 12.180120 11.881841 5.839024 3.491787 40 H 12.482375 11.275147 10.588595 4.862777 3.493093 41 H 10.065199 8.802946 8.150302 2.480570 5.648540 42 H 3.934049 3.307953 2.069108 4.966084 12.169221 43 H 4.155828 2.792448 2.085175 5.146344 12.506329 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054938 3.612948 1.517824 0.000000 15 C 4.648308 4.115884 2.694935 1.576179 0.000000 16 C 5.027093 5.030193 3.891595 2.589792 1.477062 17 C 5.737487 5.718914 4.986137 3.826822 2.449091 18 C 6.304460 5.854497 5.307240 4.375572 2.812551 19 C 5.799497 4.950682 4.520049 3.903511 2.440594 20 C 4.869304 3.899458 3.187470 2.689089 1.467800 21 C 5.471858 4.787248 2.599105 1.467586 1.586037 22 C 6.607365 6.172974 3.887437 2.619800 2.679881 23 C 8.505730 8.405348 6.089169 4.793030 4.887760 24 C 8.792852 8.376998 6.049972 4.835028 4.714238 25 C 10.190599 9.648030 7.335089 6.190038 5.939841 26 C 11.280837 10.866058 8.499036 7.333468 7.180808 27 C 12.570754 12.058858 9.709665 8.584825 8.346713 28 C 12.874729 12.167457 9.904970 8.852592 8.465640 29 C 11.940605 11.100751 8.933460 7.939705 7.450632 30 C 10.577306 9.797479 7.604989 6.570285 6.121321 31 C 14.269987 13.503945 11.266850 10.247658 9.819865 32 H 1.080236 3.137226 4.463162 4.871251 5.415301 33 H 3.151148 1.079554 2.875935 4.062157 4.426025 34 H 5.111420 5.455373 4.160073 2.758438 2.217991 35 H 7.357940 6.902349 6.352154 5.383923 3.811580 36 H 5.944014 4.883079 2.756831 2.175855 2.211830 37 H 9.280394 9.329736 7.031201 5.733944 5.865830 38 H 11.216999 10.979258 8.583639 7.387443 7.379612 39 H 13.424739 12.994870 10.614519 9.476348 9.296440 40 H 12.362271 11.380578 9.328250 8.420028 7.829766 41 H 9.898651 8.991819 6.910762 5.949473 5.391896 42 H 4.146412 2.666621 1.086123 2.177527 2.913912 43 H 3.904323 3.175800 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781829 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639224 3.739878 4.070971 3.655339 2.644569 22 C 3.098705 4.144579 4.660769 4.595729 3.858132 23 C 4.749009 5.604984 6.334498 6.635173 6.124401 24 C 4.811386 5.542652 5.966596 6.145818 5.721619 25 C 6.043941 6.588904 6.820148 7.023058 6.761745 26 C 7.161126 7.706967 8.047607 8.346247 8.090297 27 C 8.347416 8.780909 8.986850 9.287707 9.134572 28 C 8.575572 8.889810 8.868589 9.090855 9.046408 29 C 7.677590 7.950206 7.780195 7.900412 7.887805 30 C 6.370718 6.748953 6.679473 6.776579 6.657944 31 C 9.930829 10.168199 10.061407 10.287575 10.318167 32 H 5.552599 6.185641 6.878996 6.532091 5.709930 33 H 5.514323 6.117246 6.007278 4.923616 3.922193 34 H 1.082048 2.112146 3.396917 3.863786 3.430029 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478094 4.393594 4.389312 3.711923 2.709436 37 H 5.579436 6.380678 7.197264 7.603383 7.135741 38 H 7.264134 7.900860 8.421284 8.772877 8.435979 39 H 9.232923 9.676660 9.953498 10.304647 10.143013 40 H 8.135310 8.303469 7.946568 7.991577 8.076140 41 H 5.778259 6.116179 5.891877 5.864579 5.767086 42 H 4.308442 5.250510 5.277284 4.279114 2.972926 43 H 4.677029 5.874031 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093735 4.721153 3.028611 2.508383 1.400587 27 C 7.279502 5.973869 4.409862 3.779600 2.421906 28 C 7.451409 6.309433 5.209333 4.270314 2.794514 29 C 6.492417 5.521796 4.950470 3.765377 2.422025 30 C 5.132774 4.136954 3.768389 2.486257 1.400036 31 C 8.829588 7.727410 6.620469 5.705550 4.229765 32 H 6.297056 7.320488 9.048923 9.455296 10.881069 33 H 5.004236 6.457191 8.793359 8.604243 9.780488 34 H 2.955117 3.066144 4.302755 4.668327 5.993414 35 H 4.916757 5.316832 6.744171 6.290511 6.954542 36 H 1.085129 2.129934 4.480062 3.913372 4.952062 37 H 4.931858 3.482862 1.080094 2.211294 2.943434 38 H 6.288314 4.840446 2.737645 2.738091 2.162679 39 H 8.220293 6.865255 5.071066 4.653253 3.404501 40 H 6.953428 6.157561 5.889794 4.632796 3.404734 41 H 4.484238 3.744114 4.035086 2.678956 2.147580 42 H 2.758800 4.154201 6.486341 6.218795 7.371947 43 H 3.081954 4.118638 6.094778 6.157269 7.448095 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914073 13.229637 13.601016 12.716241 11.343639 33 H 11.051745 12.176310 12.170684 11.035434 9.787386 34 H 6.966131 8.225429 8.627714 7.874521 6.548962 35 H 8.135611 8.953957 8.743164 7.664181 6.696364 36 H 6.254275 7.324231 7.326290 6.256837 4.969250 37 H 2.922790 4.252808 5.282603 5.303612 4.304187 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612766 9.734915 9.782085 8.715208 7.447401 43 H 8.515122 9.743156 10.027346 9.145547 7.828138 31 32 33 34 35 31 C 0.000000 32 H 15.008776 0.000000 33 H 13.459421 4.166778 0.000000 34 H 10.014462 5.505084 6.080298 0.000000 35 H 9.845662 7.895469 7.002127 4.191046 0.000000 36 H 8.644341 6.866970 4.866064 3.964623 5.170745 37 H 6.622288 9.745368 9.771669 5.007311 7.547357 38 H 4.583020 11.782025 11.258132 6.909654 8.579256 39 H 2.675573 14.046866 13.148582 9.030512 9.907942 40 H 2.676266 13.178792 11.221722 8.456079 7.752604 41 H 4.596074 10.709177 8.915598 6.111973 5.939222 42 H 11.090712 5.195540 2.573253 4.784616 6.269201 43 H 11.391919 4.810913 3.530576 4.754609 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591044 2.279952 0.000000 39 H 8.313207 4.706320 2.453946 0.000000 40 H 6.588394 6.321210 4.956457 4.302970 0.000000 41 H 4.192283 4.776095 4.296114 4.955309 2.475528 42 H 2.492066 7.491972 8.824297 10.689309 8.994979 43 H 3.226163 6.971178 8.516661 10.593767 9.603737 41 42 43 41 H 0.000000 42 H 6.655188 0.000000 43 H 7.230232 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257183 0.0643490 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7255095307 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6913658643 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000017 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3005. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3446 1163. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3005. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2248 2157. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001407 -0.000000148 -0.000000124 2 9 -0.000000361 -0.000001779 -0.000000078 3 9 -0.000001227 0.000001133 0.000000135 4 8 0.000001065 0.000000530 0.000000029 5 1 0.000001307 0.000000797 -0.000000148 6 7 -0.000000143 0.000002075 0.000000104 7 7 0.000000940 0.000001344 0.000000023 8 7 0.000000089 0.000001847 -0.000000097 9 7 0.000000116 -0.000000232 -0.000000060 10 7 -0.000001109 -0.000001993 -0.000000033 11 6 0.000000952 0.000001624 -0.000000119 12 6 0.000000197 0.000002053 0.000000194 13 6 0.000000218 0.000001615 0.000000094 14 6 0.000000660 0.000001386 -0.000000111 15 6 -0.000000499 -0.000000140 0.000000139 16 6 0.000000081 -0.000000537 -0.000000059 17 6 -0.000000154 -0.000000939 0.000000095 18 6 -0.000001355 -0.000000987 0.000000093 19 6 -0.000001623 -0.000000174 0.000000133 20 6 -0.000000756 0.000000534 -0.000000016 21 6 -0.000000217 0.000000483 0.000000074 22 6 0.000000485 0.000000131 -0.000000068 23 6 0.000001119 -0.000000741 -0.000000013 24 6 0.000000457 -0.000000547 -0.000000099 25 6 0.000000141 -0.000000910 0.000000012 26 6 0.000000572 -0.000001187 -0.000000038 27 6 0.000000292 -0.000001552 -0.000000157 28 6 -0.000000512 -0.000001420 -0.000000006 29 6 -0.000000973 -0.000001121 0.000000049 30 6 -0.000000641 -0.000000755 0.000000034 31 6 -0.000000908 -0.000001587 0.000000187 32 1 0.000001139 0.000001443 -0.000000072 33 1 -0.000000681 0.000002425 0.000000047 34 1 0.000000636 -0.000000579 -0.000000063 35 1 -0.000001619 -0.000001363 0.000000091 36 1 -0.000000395 0.000000958 0.000000002 37 1 0.000001640 -0.000001104 -0.000000133 38 1 0.000001181 -0.000001297 -0.000000142 39 1 0.000000592 -0.000001779 -0.000000063 40 1 -0.000001581 -0.000000989 0.000000118 41 1 -0.000000992 -0.000000521 0.000000075 42 1 -0.000000269 0.000001936 0.000000049 43 1 0.000000733 0.000002069 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002425 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 0.000000167 RMS 0.000000049 Search for a local minimum. Step number 216 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= -1.55D-11 DEPred=-3.50D-11 R= 4.41D-01 Trust test= 4.41D-01 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-4.16969956D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69445 0.30555 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 -0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 0.00000 -0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 -0.00000 0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 -0.00000 -0.00000 0.00000 0.00000 2.06517 R21 2.97855 -0.00000 -0.00000 -0.00000 -0.00000 2.97854 R22 2.77334 -0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 -0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 0.00000 -0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 0.00000 -0.00000 0.00000 2.78910 R37 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 -0.00000 0.00000 0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 -0.00000 0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 -0.00000 -0.00000 2.27728 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 0.00000 -0.00000 0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92440 -0.00000 -0.00000 -0.00000 -0.00000 1.92440 A16 1.89002 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 0.00000 -0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 -0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 0.00000 0.00000 2.09336 A31 2.09810 -0.00000 -0.00000 0.00000 -0.00000 2.09810 A32 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 -0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00000 2.11886 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12945 A47 1.92664 0.00000 -0.00000 0.00000 0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 -0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 0.00000 0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 0.00000 -0.00000 0.00000 -0.00000 2.07819 A57 2.20792 -0.00000 0.00000 -0.00000 0.00000 2.20792 A58 2.11825 -0.00000 0.00000 -0.00000 0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07705 0.00000 -0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 0.00000 -0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 0.00000 -0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 0.00000 -0.00000 0.00000 2.07990 A75 2.09559 0.00000 -0.00000 0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 0.00000 0.00000 -0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84933 -0.00000 -0.00000 -0.00000 -0.00001 -0.84934 D6 1.68033 0.00000 -0.00000 -0.00000 -0.00001 1.68032 D7 2.90252 -0.00000 -0.00000 -0.00000 -0.00001 2.90251 D8 -0.00796 0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11802 -0.00000 0.00000 0.00000 0.00000 3.11802 D14 0.00550 -0.00000 -0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 -0.00000 -0.00000 -0.00000 -0.00000 0.01966 D20 -0.84167 -0.00000 0.00000 0.00001 0.00001 -0.84166 D21 -2.99532 -0.00000 0.00000 0.00001 0.00001 -2.99531 D22 1.21492 -0.00000 0.00000 0.00001 0.00001 1.21493 D23 2.27161 -0.00000 0.00000 0.00001 0.00001 2.27162 D24 0.11796 0.00000 0.00000 0.00001 0.00001 0.11797 D25 -1.95499 0.00000 0.00000 0.00001 0.00001 -1.95497 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 0.00000 0.00000 -3.13482 D30 1.17677 0.00000 0.00000 0.00000 0.00000 1.17677 D31 -1.31006 0.00000 0.00000 0.00000 0.00000 -1.31006 D32 -2.61582 -0.00000 0.00000 0.00000 0.00000 -2.61582 D33 -2.99542 -0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 0.00000 0.00000 0.00000 0.00000 0.80093 D35 -0.50483 -0.00000 0.00000 -0.00000 0.00000 -0.50483 D36 -0.89807 0.00000 0.00000 0.00000 0.00000 -0.89807 D37 2.89828 0.00000 0.00000 0.00000 0.00000 2.89828 D38 1.59253 -0.00000 0.00000 0.00000 0.00000 1.59253 D39 -0.03306 -0.00000 -0.00000 -0.00000 -0.00000 -0.03306 D40 -2.58384 0.00000 -0.00000 0.00000 0.00000 -2.58384 D41 2.44363 -0.00000 -0.00000 0.00000 -0.00000 2.44363 D42 -0.10715 -0.00000 -0.00000 0.00000 0.00000 -0.10715 D43 0.08074 -0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 0.00000 0.00000 0.00000 0.00000 0.19780 D47 -2.87880 0.00000 -0.00000 -0.00000 -0.00000 -2.87880 D48 0.27920 0.00000 -0.00000 -0.00000 -0.00000 0.27920 D49 -0.25760 -0.00000 -0.00000 -0.00000 -0.00000 -0.25761 D50 2.90040 -0.00000 -0.00000 -0.00000 -0.00000 2.90039 D51 2.30480 -0.00000 -0.00000 -0.00000 -0.00000 2.30480 D52 -0.82038 -0.00000 -0.00000 -0.00000 -0.00000 -0.82039 D53 0.02713 0.00000 0.00000 0.00000 0.00001 0.02713 D54 3.06911 -0.00000 0.00000 0.00000 0.00000 3.06912 D55 -2.54457 0.00000 0.00000 0.00000 0.00001 -2.54456 D56 0.49742 0.00000 0.00000 0.00000 0.00000 0.49743 D57 1.18261 -0.00000 0.00000 0.00000 0.00001 1.18262 D58 -2.05859 -0.00000 0.00000 0.00000 0.00000 -2.05859 D59 -0.23421 -0.00000 0.00000 0.00000 0.00000 -0.23421 D60 -2.57214 -0.00000 0.00000 0.00000 0.00000 -2.57214 D61 2.28111 -0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 0.00000 0.00000 -0.05683 D63 3.12940 -0.00000 0.00000 0.00000 0.00000 3.12940 D64 -0.20668 -0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46482 0.00000 0.00000 0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 0.00000 -0.00000 -0.00000 -0.00000 2.70798 D73 2.79024 -0.00000 -0.00000 -0.00000 -0.00000 2.79024 D74 -0.24871 0.00000 -0.00000 -0.00000 -0.00000 -0.24872 D75 -0.05476 -0.00000 -0.00001 -0.00000 -0.00001 -0.05477 D76 3.07016 -0.00000 -0.00001 -0.00000 -0.00001 3.07016 D77 1.28105 -0.00000 -0.00001 -0.00000 -0.00001 1.28104 D78 -1.87721 -0.00000 -0.00001 -0.00000 -0.00001 -1.87722 D79 -2.67220 -0.00000 -0.00001 0.00000 -0.00001 -2.67220 D80 0.45273 -0.00000 -0.00000 0.00000 -0.00000 0.45272 D81 0.00751 0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 0.00000 0.00000 -0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95255 -0.00000 -0.00001 -0.00000 -0.00001 -2.95256 D86 0.18961 -0.00000 -0.00001 -0.00000 -0.00001 0.18960 D87 0.19959 -0.00000 -0.00001 -0.00000 -0.00001 0.19957 D88 -2.94144 -0.00000 -0.00001 -0.00000 -0.00001 -2.94145 D89 -3.13207 -0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 -0.00000 0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 -0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 -0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 0.00000 -0.00000 0.00000 0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.218556D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721825 5.243757 7.310628 2 9 0 -1.084183 8.017446 3.886627 3 9 0 3.937974 9.708410 4.055842 4 8 0 3.114100 5.633790 4.849457 5 1 0 3.284135 5.418554 3.910712 6 7 0 5.213045 7.482200 0.928333 7 7 0 4.354750 6.046542 2.436324 8 7 0 4.959645 7.083867 3.063280 9 7 0 2.065435 7.505616 8.473204 10 7 0 -0.534388 9.408731 15.376989 11 6 0 4.530780 6.334519 1.159221 12 6 0 5.460313 7.926974 2.149613 13 6 0 4.959978 7.156848 4.514388 14 6 0 3.561066 6.918540 5.052945 15 6 0 2.448745 8.030805 4.953225 16 6 0 1.090566 7.559631 4.614021 17 6 0 0.150181 8.435697 4.211123 18 6 0 0.392183 9.854509 4.357320 19 6 0 1.681689 10.263480 4.334126 20 6 0 2.691153 9.395235 4.469482 21 6 0 3.116209 7.540174 6.305735 22 6 0 2.334992 6.873591 7.367697 23 6 0 1.062613 5.467373 8.877208 24 6 0 1.343725 6.721200 9.345026 25 6 0 0.941890 7.282063 10.649760 26 6 0 0.408180 6.470604 11.658884 27 6 0 0.024725 7.012442 12.875011 28 6 0 0.177382 8.385447 13.100756 29 6 0 0.716105 9.205952 12.103679 30 6 0 1.093958 8.652881 10.890245 31 6 0 -0.216182 8.951380 14.359634 32 1 0 4.154072 5.693294 0.375747 33 1 0 5.983951 8.833281 2.413900 34 1 0 0.855413 6.507564 4.707221 35 1 0 -0.445376 10.491029 4.637799 36 1 0 3.761041 8.313032 6.711182 37 1 0 0.503679 4.675702 9.354128 38 1 0 0.298324 5.402912 11.505211 39 1 0 -0.386226 6.376960 13.651014 40 1 0 0.834978 10.268818 12.280735 41 1 0 1.511542 9.282073 10.113516 42 1 0 5.357479 8.124358 4.806929 43 1 0 5.603531 6.368717 4.913124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224061 0.000000 3 F 5.952989 5.301891 0.000000 4 O 2.854456 4.922849 4.232153 0.000000 5 H 3.745770 5.083013 4.341823 0.977998 0.000000 6 N 7.611369 6.978042 4.045137 4.816368 4.107787 7 N 5.597821 5.964045 4.025645 2.744592 1.927279 8 N 5.648845 6.170683 2.986171 2.949439 2.509729 9 N 2.566253 5.587375 5.279374 4.211292 5.163079 10 N 9.354340 11.587336 12.176214 11.763952 12.727063 11 C 6.849803 6.465199 4.486086 4.014454 3.156552 12 C 6.914624 6.771693 3.020718 4.248831 3.758908 13 C 4.686632 6.137312 2.786615 2.416453 2.488883 14 C 3.359291 4.913881 2.986578 1.375416 1.905608 15 C 3.722016 3.690445 2.416083 2.489809 2.934035 16 C 3.610187 2.338424 3.610616 2.803389 3.144932 17 C 4.718631 1.343088 3.998910 4.128313 4.360626 18 C 5.634626 2.403332 3.561582 5.046336 5.314183 19 C 5.835991 3.590957 2.340164 4.873541 5.120587 20 C 5.123132 4.060934 1.350458 3.804173 4.059290 21 C 2.868388 4.870643 3.230876 2.398969 3.203998 22 C 1.742294 5.011687 4.644796 2.913014 3.868946 23 C 1.714274 6.001459 7.035600 4.523171 5.440921 24 C 2.542552 6.113028 6.605226 4.952457 5.915559 25 C 3.989084 7.098290 7.638287 6.409276 7.373842 26 C 4.705120 8.063985 8.986050 7.374996 8.331392 27 C 6.080358 9.112122 10.017959 8.709446 9.670723 28 C 6.766173 9.307370 9.884470 9.180407 10.144519 29 C 6.299507 8.495500 8.683351 8.434125 9.384234 30 C 4.982971 7.361979 7.477408 7.048901 7.998226 31 C 8.197001 10.550333 11.135449 10.608518 11.572080 32 H 7.362777 6.720660 5.450775 4.593382 3.650788 33 H 7.418110 7.265881 2.765475 4.940114 4.603239 34 H 3.020862 2.591360 4.491312 2.425981 2.778320 35 H 6.274922 2.662883 4.490538 6.025567 6.337816 36 H 3.733388 5.616198 3.004866 3.326093 4.055622 37 H 2.445906 6.601676 8.074303 5.293798 6.157397 38 H 4.432404 8.172511 9.342240 7.230557 8.160375 39 H 6.777058 9.925804 11.039229 9.501157 10.452921 40 H 7.123180 8.900162 8.808604 9.049960 9.979013 41 H 4.920203 6.863761 6.539476 6.602158 7.519550 42 H 5.271087 6.507949 2.255736 3.352236 3.524675 43 H 4.699065 6.964017 3.829172 2.596428 2.699488 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175151 6.619198 6.149928 0.000000 10 N 15.668700 14.236179 13.682720 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402974 12 C 1.323061 2.200113 1.340256 7.189614 14.597791 13 C 3.609666 2.432576 1.452942 4.916528 12.379626 14 C 4.478747 2.870021 2.437648 3.778855 11.382428 15 C 4.913459 3.728934 3.282256 3.579526 10.929438 16 C 5.530382 4.205556 4.195345 3.980777 11.040884 17 C 6.108884 5.151347 5.126005 4.764303 11.229069 18 C 6.373894 5.821751 5.496609 5.025691 11.067535 19 C 5.639630 5.341300 4.740252 4.988491 11.295415 20 C 4.749671 4.256176 3.530705 4.471239 11.374445 21 C 5.772048 4.328656 3.757657 2.408993 9.955200 22 C 7.079478 5.392761 5.045892 1.301639 8.877445 23 C 9.190769 7.256624 7.183430 2.307229 7.767359 24 C 9.294702 7.566479 7.257186 1.377042 6.865472 25 C 10.620215 8.979680 8.586986 2.459618 5.389694 26 C 11.800627 10.040461 9.745581 3.737151 4.831700 27 C 13.033129 11.342322 10.983106 4.876845 3.509231 28 C 13.203850 11.689781 11.194422 5.074749 2.595180 29 C 12.168901 10.801822 10.209784 4.229915 3.509902 30 C 10.843296 9.428391 8.869427 2.846414 4.832565 31 C 14.561416 13.095679 12.565206 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556619 16.150027 33 H 2.150959 3.228113 2.128696 7.337073 14.521073 34 H 5.849689 4.197008 4.458630 4.079570 11.144158 35 H 7.404791 6.902259 6.580435 5.470576 10.793956 36 H 6.019962 4.874821 4.031711 2.575213 9.733831 37 H 10.052293 8.035295 8.076489 3.350152 7.730071 38 H 11.846868 9.955579 9.788755 4.091101 5.632997 39 H 13.944175 12.180119 11.881842 5.839025 3.491787 40 H 12.482377 11.275142 10.588591 4.862776 3.493093 41 H 10.065201 8.802941 8.150298 2.480568 5.648541 42 H 3.934048 3.307953 2.069108 4.966083 12.169218 43 H 4.155826 2.792452 2.085175 5.146342 12.506326 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536846 0.000000 14 C 4.054937 3.612951 1.517824 0.000000 15 C 4.648303 4.115891 2.694934 1.576178 0.000000 16 C 5.027088 5.030202 3.891595 2.589792 1.477063 17 C 5.737482 5.718926 4.986138 3.826822 2.449091 18 C 6.304455 5.854511 5.307240 4.375572 2.812551 19 C 5.799490 4.950693 4.520048 3.903509 2.440593 20 C 4.869295 3.899465 3.187469 2.689088 1.467800 21 C 5.471857 4.787253 2.599105 1.467586 1.586036 22 C 6.607364 6.172978 3.887437 2.619800 2.679881 23 C 8.505730 8.405352 6.089169 4.793030 4.887759 24 C 8.792852 8.377002 6.049971 4.835029 4.714240 25 C 10.190599 9.648034 7.335087 6.190038 5.939843 26 C 11.280837 10.866062 8.499037 7.333469 7.180808 27 C 12.570754 12.058862 9.709665 8.584826 8.346714 28 C 12.874728 12.167460 9.904968 8.852592 8.465644 29 C 11.940604 11.100753 8.933455 7.939704 7.450638 30 C 10.577305 9.797482 7.604984 6.570284 6.121327 31 C 14.269986 13.503948 11.266848 10.247658 9.819869 32 H 1.080236 3.137226 4.463162 4.871249 5.415293 33 H 3.151148 1.079554 2.875934 4.062163 4.426039 34 H 5.111416 5.455381 4.160073 2.758439 2.217991 35 H 7.357936 6.902363 6.352154 5.383921 3.811579 36 H 5.944012 4.883081 2.756831 2.175856 2.211829 37 H 9.280394 9.329739 7.031200 5.733944 5.865829 38 H 11.217000 10.979264 8.583642 7.387445 7.379611 39 H 13.424739 12.994875 10.614521 9.476350 9.296440 40 H 12.362270 11.380579 9.328244 8.420027 7.829773 41 H 9.898650 8.991821 6.910755 5.949472 5.391904 42 H 4.146411 2.666620 1.086123 2.177527 2.913913 43 H 3.904325 3.175795 1.092841 2.119792 3.566065 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781828 2.387768 1.353004 0.000000 20 C 2.439716 2.728370 2.347079 1.338353 0.000000 21 C 2.639225 3.739877 4.070968 3.655336 2.644569 22 C 3.098706 4.144579 4.660767 4.595727 3.858133 23 C 4.749010 5.604983 6.334495 6.635171 6.124402 24 C 4.811390 5.542654 5.966596 6.145818 5.721622 25 C 6.043947 6.588909 6.820150 7.023060 6.761749 26 C 7.161127 7.706965 8.047602 8.346245 8.090299 27 C 8.347419 8.780909 8.986847 9.287706 9.134575 28 C 8.575579 8.889817 8.868593 9.090860 9.046414 29 C 7.677602 7.950220 7.780207 7.900422 7.887814 30 C 6.370730 6.748967 6.679484 6.776588 6.657952 31 C 9.930837 10.168207 10.061413 10.287581 10.318174 32 H 5.552589 6.185630 6.878986 6.532078 5.709918 33 H 5.514339 6.117267 6.007301 4.923637 3.922210 34 H 1.082048 2.112145 3.396918 3.863785 3.430030 35 H 3.309498 2.182003 1.088730 2.160649 3.326698 36 H 3.478094 4.393593 4.389308 3.711920 2.709436 37 H 5.579436 6.380676 7.197261 7.603380 7.135742 38 H 7.264130 7.900851 8.421274 8.772871 8.435980 39 H 9.232923 9.676656 9.953492 10.304644 10.143016 40 H 8.135325 8.303488 7.946585 7.991591 8.076150 41 H 5.778276 6.116200 5.891896 5.864593 5.767097 42 H 4.308443 5.250511 5.277285 4.279114 2.972926 43 H 4.677029 5.874031 6.294268 5.557451 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093736 4.721154 3.028610 2.508383 1.400587 27 C 7.279503 5.973870 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209333 4.270314 2.794514 29 C 6.492416 5.521795 4.950470 3.765377 2.422025 30 C 5.132772 4.136954 3.768390 2.486258 1.400036 31 C 8.829588 7.727411 6.620470 5.705550 4.229765 32 H 6.297053 7.320486 9.048922 9.455295 10.881068 33 H 5.004243 6.457198 8.793365 8.604249 9.780494 34 H 2.955119 3.066148 4.302758 4.668333 5.993421 35 H 4.916752 5.316827 6.744164 6.290508 6.954541 36 H 1.085129 2.129934 4.480062 3.913372 4.952061 37 H 4.931858 3.482862 1.080094 2.211295 2.943435 38 H 6.288316 4.840447 2.737644 2.738091 2.162679 39 H 8.220294 6.865256 5.071066 4.653253 3.404501 40 H 6.953426 6.157560 5.889795 4.632796 3.404734 41 H 4.484235 3.744113 4.035088 2.678957 2.147580 42 H 2.758801 4.154201 6.486341 6.218794 7.371945 43 H 3.081955 4.118638 6.094778 6.157268 7.448093 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914072 13.229635 13.601015 12.716240 11.343638 33 H 11.051752 12.176317 12.170690 11.035439 9.787391 34 H 6.966133 8.225433 8.627723 7.874535 6.548975 35 H 8.135602 8.953950 8.743165 7.664191 6.696374 36 H 6.254277 7.324232 7.326289 6.256833 4.969245 37 H 2.922789 4.252807 5.282604 5.303614 4.304189 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612768 9.734916 9.782083 8.715203 7.447395 43 H 8.515124 9.743157 10.027343 9.145540 7.828131 31 32 33 34 35 31 C 0.000000 32 H 15.008775 0.000000 33 H 13.459427 4.166778 0.000000 34 H 10.014471 5.505075 6.080311 0.000000 35 H 9.845665 7.895459 7.002151 4.191046 0.000000 36 H 8.644340 6.866967 4.866069 3.964625 5.170739 37 H 6.622289 9.745368 9.771675 5.007313 7.547350 38 H 4.583020 11.782023 11.258140 6.909651 8.579241 39 H 2.675574 14.046865 13.148589 9.030513 9.907931 40 H 2.676266 13.178791 11.221726 8.456096 7.752622 41 H 4.596075 10.709176 8.915602 6.111991 5.939241 42 H 11.090710 5.195539 2.573252 4.784617 6.269200 43 H 11.391916 4.810917 3.530569 4.754609 7.325200 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591048 2.279948 0.000000 39 H 8.313210 4.706319 2.453945 0.000000 40 H 6.588388 6.321212 4.956457 4.302970 0.000000 41 H 4.192274 4.776098 4.296114 4.955309 2.475528 42 H 2.492066 7.491971 8.824302 10.689312 8.994971 43 H 3.226165 6.971177 8.516666 10.593770 9.603727 41 42 43 41 H 0.000000 42 H 6.655179 0.000000 43 H 7.230221 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257183 0.0643489 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7255009940 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6913573273 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000011 -0.000010 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 121. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3448 2680. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 121. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2491 1735. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001365 -0.000000265 -0.000000069 2 9 -0.000000190 -0.000001735 -0.000000011 3 9 -0.000001226 0.000001157 0.000000191 4 8 0.000001090 0.000000596 -0.000000109 5 1 0.000001275 0.000000754 -0.000000076 6 7 0.000000116 0.000002029 -0.000000022 7 7 0.000001067 0.000001449 -0.000000042 8 7 0.000000404 0.000001738 -0.000000001 9 7 -0.000000004 -0.000000078 0.000000024 10 7 -0.000001157 -0.000001897 0.000000141 11 6 0.000000772 0.000001601 -0.000000039 12 6 -0.000000331 0.000002196 0.000000105 13 6 0.000000345 0.000001694 -0.000000016 14 6 0.000000502 0.000000989 0.000000050 15 6 -0.000000285 0.000000273 -0.000000128 16 6 0.000000108 -0.000000546 0.000000024 17 6 -0.000000572 -0.000000929 0.000000018 18 6 -0.000001307 -0.000001057 0.000000079 19 6 -0.000001321 -0.000000064 0.000000137 20 6 -0.000001085 0.000000368 0.000000055 21 6 0.000000056 0.000000541 0.000000075 22 6 0.000000417 0.000000047 -0.000000099 23 6 0.000001148 -0.000000715 -0.000000125 24 6 0.000000518 -0.000000637 -0.000000037 25 6 0.000000141 -0.000000879 -0.000000031 26 6 0.000000590 -0.000001243 -0.000000021 27 6 0.000000306 -0.000001403 0.000000001 28 6 -0.000000553 -0.000001387 0.000000106 29 6 -0.000001067 -0.000001111 0.000000124 30 6 -0.000000680 -0.000000737 0.000000060 31 6 -0.000000783 -0.000001835 -0.000000270 32 1 0.000001187 0.000001427 -0.000000065 33 1 -0.000000701 0.000002424 0.000000092 34 1 0.000000641 -0.000000674 -0.000000045 35 1 -0.000001673 -0.000001377 0.000000065 36 1 -0.000000428 0.000000946 0.000000028 37 1 0.000001656 -0.000001059 -0.000000157 38 1 0.000001247 -0.000001289 -0.000000103 39 1 0.000000676 -0.000001779 -0.000000094 40 1 -0.000001633 -0.000001016 0.000000072 41 1 -0.000001044 -0.000000508 0.000000054 42 1 -0.000000279 0.000001914 0.000000062 43 1 0.000000692 0.000002078 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002424 RMS 0.000000904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000063 Search for a local minimum. Step number 217 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= -7.28D-12 DEPred=-7.22D-12 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-8.42867157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48298 0.51702 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 0.00000 -0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 0.00000 -0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 -0.00000 0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 0.00000 -0.00000 0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 0.00000 -0.00000 0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97854 -0.00000 0.00000 0.00000 0.00000 2.97855 R22 2.77334 0.00000 -0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 -0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 -0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 0.00000 -0.00000 2.05060 R34 2.58413 -0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 0.00000 -0.00000 2.04108 R36 2.78910 0.00000 -0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 0.00000 -0.00000 0.00000 2.61820 R40 2.04898 0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 0.00000 -0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 -0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27728 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 -0.00000 0.00000 1.92621 A13 2.21286 -0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92440 -0.00000 0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 0.00000 -0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 -0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 -0.00000 0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 -0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 -0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 0.00000 -0.00000 -0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 -0.00000 -0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 -0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 0.00000 -0.00000 0.00000 2.16552 A28 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 -0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09810 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 0.00000 -0.00000 0.00000 0.00000 2.08312 A33 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 -0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 -0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 0.00000 -0.00000 0.00000 0.00000 2.12945 A47 1.92664 -0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 -0.00000 0.00000 0.00000 2.19525 A51 2.09550 0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 0.00000 -0.00000 0.00000 1.93177 A53 2.10238 0.00000 0.00000 -0.00000 0.00000 2.10238 A54 2.24898 0.00000 -0.00000 0.00000 -0.00000 2.24898 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 -0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 -0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 -0.00000 0.00000 -0.00000 2.11825 A59 2.08788 0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 -0.00000 0.00000 -0.00000 0.00000 2.07705 A61 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 -0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 0.00000 -0.00000 0.00000 2.07312 A64 2.08860 0.00000 -0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 -0.00000 0.00000 0.00000 2.07990 A75 2.09559 0.00000 0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 0.00000 0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 -0.00000 0.00000 0.00000 3.12291 D5 -0.84934 0.00000 0.00000 0.00001 0.00001 -0.84933 D6 1.68032 -0.00000 0.00000 0.00001 0.00001 1.68033 D7 2.90251 0.00000 0.00000 0.00001 0.00001 2.90252 D8 -0.00796 0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11802 0.00000 -0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01966 -0.00000 0.00000 0.00001 0.00001 0.01967 D20 -0.84166 -0.00000 -0.00000 -0.00002 -0.00002 -0.84168 D21 -2.99531 -0.00000 -0.00000 -0.00002 -0.00002 -2.99533 D22 1.21493 -0.00000 -0.00000 -0.00002 -0.00002 1.21491 D23 2.27162 -0.00000 -0.00001 -0.00002 -0.00003 2.27159 D24 0.11797 -0.00000 -0.00001 -0.00002 -0.00003 0.11794 D25 -1.95497 -0.00000 -0.00001 -0.00002 -0.00003 -1.95500 D26 -0.00365 0.00000 0.00000 -0.00000 0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13482 D30 1.17677 -0.00000 -0.00000 -0.00000 -0.00000 1.17677 D31 -1.31006 -0.00000 -0.00000 0.00000 -0.00000 -1.31006 D32 -2.61582 0.00000 -0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 -0.00000 -0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 -0.00000 0.00000 0.00000 0.80093 D35 -0.50483 0.00000 -0.00000 0.00000 0.00000 -0.50483 D36 -0.89807 -0.00000 -0.00000 -0.00000 -0.00000 -0.89807 D37 2.89828 -0.00000 -0.00000 0.00000 0.00000 2.89828 D38 1.59253 0.00000 -0.00000 0.00000 0.00000 1.59253 D39 -0.03306 -0.00000 0.00000 -0.00000 -0.00000 -0.03306 D40 -2.58384 -0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44363 -0.00000 0.00000 -0.00000 -0.00000 2.44362 D42 -0.10715 -0.00000 -0.00000 -0.00000 -0.00000 -0.10716 D43 0.08074 0.00000 -0.00000 0.00000 0.00000 0.08074 D44 2.67714 0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 -0.00000 0.00000 -0.00000 -2.39860 D46 0.19780 -0.00000 -0.00000 0.00000 -0.00000 0.19780 D47 -2.87880 0.00000 0.00000 0.00001 0.00001 -2.87880 D48 0.27920 0.00000 0.00000 0.00000 0.00000 0.27920 D49 -0.25761 0.00000 0.00000 0.00001 0.00001 -0.25760 D50 2.90039 0.00000 0.00000 0.00000 0.00001 2.90040 D51 2.30480 -0.00000 0.00000 0.00001 0.00001 2.30481 D52 -0.82039 -0.00000 0.00000 0.00000 0.00001 -0.82038 D53 0.02713 0.00000 -0.00000 -0.00001 -0.00001 0.02712 D54 3.06912 0.00000 -0.00000 -0.00001 -0.00001 3.06911 D55 -2.54456 -0.00000 -0.00000 -0.00001 -0.00001 -2.54457 D56 0.49743 -0.00000 -0.00000 -0.00001 -0.00001 0.49742 D57 1.18262 -0.00000 -0.00000 -0.00001 -0.00002 1.18260 D58 -2.05859 -0.00000 -0.00000 -0.00001 -0.00001 -2.05860 D59 -0.23421 0.00000 -0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57214 0.00000 -0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 -0.00000 -0.00000 -0.00000 -0.05683 D63 3.12940 -0.00000 -0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 0.00000 -0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 -0.00000 -0.00000 -2.84725 D68 0.46482 -0.00000 -0.00000 -0.00000 -0.00001 0.46482 D69 0.48524 -0.00000 -0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00000 0.00000 2.70798 D73 2.79024 0.00000 0.00000 0.00001 0.00001 2.79025 D74 -0.24872 -0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05477 0.00000 0.00000 -0.00001 -0.00000 -0.05477 D76 3.07016 -0.00000 0.00000 -0.00001 -0.00001 3.07015 D77 1.28104 0.00000 0.00000 -0.00001 -0.00000 1.28104 D78 -1.87722 0.00000 0.00000 -0.00001 -0.00000 -1.87722 D79 -2.67220 0.00000 0.00000 -0.00001 -0.00000 -2.67221 D80 0.45272 0.00000 0.00000 -0.00001 -0.00001 0.45272 D81 0.00751 -0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 -0.00000 0.00000 0.00000 3.13898 D83 -3.12191 0.00000 0.00000 -0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95256 0.00000 0.00001 0.00000 0.00001 -2.95255 D86 0.18960 0.00000 0.00001 -0.00000 0.00001 0.18961 D87 0.19957 0.00000 0.00001 -0.00000 0.00001 0.19958 D88 -2.94145 0.00000 0.00001 -0.00000 0.00000 -2.94144 D89 -3.13207 -0.00000 -0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 0.00000 0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 0.00000 0.00000 -0.00000 0.00000 -3.12037 D93 3.13406 -0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 0.00000 0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 0.00000 0.00000 -0.00437 D105 0.00335 -0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 -0.00000 0.00000 0.00149 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=-2.125086D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721810 5.243762 7.310624 2 9 0 -1.084175 8.017448 3.886599 3 9 0 3.937982 9.708417 4.055867 4 8 0 3.114097 5.633792 4.849458 5 1 0 3.284144 5.418551 3.910716 6 7 0 5.213029 7.482201 0.928336 7 7 0 4.354774 6.046524 2.436333 8 7 0 4.959647 7.083865 3.063285 9 7 0 2.065430 7.505617 8.473205 10 7 0 -0.534366 9.408723 15.377001 11 6 0 4.530792 6.334504 1.159229 12 6 0 5.460288 7.926984 2.149615 13 6 0 4.959978 7.156848 4.514392 14 6 0 3.561064 6.918541 5.052948 15 6 0 2.448743 8.030809 4.953223 16 6 0 1.090567 7.559635 4.614012 17 6 0 0.150186 8.435699 4.211103 18 6 0 0.392187 9.854511 4.357297 19 6 0 1.681693 10.263486 4.334117 20 6 0 2.691155 9.395239 4.469485 21 6 0 3.116204 7.540176 6.305735 22 6 0 2.334984 6.873593 7.367696 23 6 0 1.062600 5.467377 8.877204 24 6 0 1.343718 6.721202 9.345026 25 6 0 0.941887 7.282063 10.649761 26 6 0 0.408182 6.470602 11.658887 27 6 0 0.024733 7.012438 12.875016 28 6 0 0.177391 8.385443 13.100762 29 6 0 0.716109 9.205950 12.103684 30 6 0 1.093956 8.652881 10.890248 31 6 0 -0.216167 8.951374 14.359643 32 1 0 4.154098 5.693269 0.375757 33 1 0 5.983906 8.833303 2.413899 34 1 0 0.855413 6.507568 4.707214 35 1 0 -0.445377 10.491033 4.637763 36 1 0 3.761036 8.313033 6.711184 37 1 0 0.503662 4.675707 9.354123 38 1 0 0.298326 5.402911 11.505213 39 1 0 -0.386214 6.376956 13.651020 40 1 0 0.834982 10.268815 12.280741 41 1 0 1.511536 9.282074 10.113518 42 1 0 5.357479 8.124358 4.806933 43 1 0 5.603530 6.368717 4.913131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224063 0.000000 3 F 5.952983 5.301895 0.000000 4 O 2.854457 4.922845 4.232155 0.000000 5 H 3.745772 5.083017 4.341834 0.977998 0.000000 6 N 7.611361 6.978007 4.045149 4.816360 4.107778 7 N 5.597825 5.964058 4.025676 2.744595 1.927280 8 N 5.648845 6.170673 2.986184 2.949437 2.509725 9 N 2.566253 5.587391 5.279361 4.211291 5.163081 10 N 9.354340 11.587375 12.176197 11.763952 12.727064 11 C 6.849800 6.465192 4.486115 4.014450 3.156547 12 C 6.914616 6.771654 3.020715 4.248823 3.758899 13 C 4.686634 6.137307 2.786615 2.416453 2.488879 14 C 3.359292 4.913880 2.986577 1.375416 1.905610 15 C 3.722016 3.690444 2.416082 2.489810 2.934042 16 C 3.610187 2.338424 3.610618 2.803387 3.144939 17 C 4.718633 1.343088 3.998913 4.128311 4.360631 18 C 5.634629 2.403332 3.561582 5.046334 5.314188 19 C 5.835995 3.590959 2.340164 4.873543 5.120597 20 C 5.123130 4.060934 1.350459 3.804174 4.059299 21 C 2.868389 4.870647 3.230866 2.398968 3.203999 22 C 1.742294 5.011695 4.644786 2.913014 3.868948 23 C 1.714274 6.001471 7.035590 4.523171 5.440923 24 C 2.542552 6.113047 6.605214 4.952457 5.915561 25 C 3.989084 7.098315 7.638273 6.409276 7.373844 26 C 4.705120 8.064014 8.986036 7.374996 8.331393 27 C 6.080358 9.112155 10.017945 8.709445 9.670724 28 C 6.766173 9.307405 9.884454 9.180406 10.144521 29 C 6.299507 8.495531 8.683334 8.434125 9.384237 30 C 4.982971 7.362006 7.477393 7.048902 7.998229 31 C 8.197000 10.550370 11.135433 10.608517 11.572082 32 H 7.362775 6.720664 5.450810 4.593380 3.650785 33 H 7.418099 7.265827 2.765445 4.940103 4.603229 34 H 3.020860 2.591360 4.491316 2.425979 2.778327 35 H 6.274930 2.662881 4.490537 6.025567 6.337822 36 H 3.733389 5.616202 3.004849 3.326092 4.055622 37 H 2.445906 6.601687 8.074294 5.293799 6.157399 38 H 4.432404 8.172539 9.342228 7.230557 8.160375 39 H 6.777058 9.925839 11.039215 9.501156 10.452922 40 H 7.123180 8.900193 8.808587 9.049960 9.979016 41 H 4.920203 6.863783 6.539460 6.602158 7.519554 42 H 5.271090 6.507946 2.255729 3.352236 3.524672 43 H 4.699068 6.964013 3.829170 2.596429 2.699481 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175143 6.619205 6.149927 0.000000 10 N 15.668693 14.236185 13.682717 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806649 15.402977 12 C 1.323061 2.200114 1.340256 7.189604 14.597780 13 C 3.609666 2.432575 1.452942 4.916528 12.379621 14 C 4.478741 2.870029 2.437647 3.778854 11.382426 15 C 4.913447 3.728951 3.282256 3.579529 10.929443 16 C 5.530361 4.205572 4.195341 3.980784 11.040900 17 C 6.108853 5.151362 5.125998 4.764318 11.229099 18 C 6.373864 5.821767 5.496603 5.025708 11.067569 19 C 5.639611 5.341321 4.740251 4.988501 11.295434 20 C 4.749663 4.256199 3.530709 4.471239 11.374448 21 C 5.772041 4.328664 3.757657 2.408992 9.955199 22 C 7.079470 5.392767 5.045892 1.301639 8.877444 23 C 9.190760 7.256628 7.183430 2.307229 7.767359 24 C 9.294694 7.566484 7.257185 1.377042 6.865471 25 C 10.620208 8.979686 8.586984 2.459618 5.389694 26 C 11.800619 10.040465 9.745579 3.737151 4.831699 27 C 13.033122 11.342326 10.983103 4.876845 3.509231 28 C 13.203842 11.689788 11.194420 5.074749 2.595180 29 C 12.168895 10.801830 10.209784 4.229915 3.509901 30 C 10.843290 9.428399 8.869427 2.846414 4.832565 31 C 14.561409 13.095686 12.565204 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556623 16.150034 33 H 2.150959 3.228113 2.128696 7.337056 14.521053 34 H 5.849670 4.197022 4.458627 4.079575 11.144171 35 H 7.404759 6.902275 6.580429 5.470601 10.794005 36 H 6.019958 4.874828 4.031711 2.575212 9.733827 37 H 10.052284 8.035299 8.076488 3.350152 7.730071 38 H 11.846859 9.955581 9.788752 4.091100 5.632997 39 H 13.944166 12.180122 11.881839 5.839024 3.491787 40 H 12.482372 11.275152 10.588591 4.862777 3.493093 41 H 10.065195 8.802952 8.150299 2.480570 5.648540 42 H 3.934050 3.307954 2.069108 4.966083 12.169214 43 H 4.155830 2.792441 2.085174 5.146340 12.506318 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536847 0.000000 14 C 4.054938 3.612942 1.517824 0.000000 15 C 4.648309 4.115872 2.694936 1.576180 0.000000 16 C 5.027089 5.030175 3.891593 2.589792 1.477062 17 C 5.737479 5.718890 4.986135 3.826821 2.449090 18 C 6.304455 5.854475 5.307239 4.375573 2.812551 19 C 5.799498 4.950664 4.520050 3.903512 2.440595 20 C 4.869308 3.899445 3.187470 2.689089 1.467800 21 C 5.471859 4.787242 2.599106 1.467585 1.586037 22 C 6.607364 6.172968 3.887437 2.619800 2.679882 23 C 8.505728 8.405343 6.089170 4.793030 4.887760 24 C 8.792852 8.376992 6.049970 4.835028 4.714242 25 C 10.190599 9.648024 7.335086 6.190037 5.939847 26 C 11.280836 10.866052 8.499034 7.333468 7.180812 27 C 12.570754 12.058852 9.709662 8.584825 8.346718 28 C 12.874730 12.167449 9.904965 8.852591 8.465648 29 C 11.940608 11.100743 8.933454 7.939703 7.450642 30 C 10.577308 9.797472 7.604983 6.570284 6.121330 31 C 14.269988 13.503937 11.266843 10.247656 9.819874 32 H 1.080236 3.137226 4.463161 4.871252 5.415305 33 H 3.151148 1.079553 2.875935 4.062149 4.426007 34 H 5.111415 5.455358 4.160072 2.758438 2.217991 35 H 7.357934 6.902326 6.352154 5.383925 3.811581 36 H 5.944015 4.883074 2.756832 2.175855 2.211829 37 H 9.280392 9.329731 7.031202 5.733944 5.865830 38 H 11.216997 10.979254 8.583639 7.387443 7.379614 39 H 13.424739 12.994864 10.614517 9.476348 9.296444 40 H 12.362275 11.380569 9.328242 8.420027 7.829777 41 H 9.898655 8.991811 6.910756 5.949472 5.391907 42 H 4.146412 2.666621 1.086123 2.177527 2.913914 43 H 3.904320 3.175805 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728369 2.347077 1.338354 0.000000 21 C 2.639226 3.739881 4.070974 3.655341 2.644568 22 C 3.098710 4.144586 4.660776 4.595733 3.858132 23 C 4.749014 5.604992 6.334506 6.635177 6.124400 24 C 4.811397 5.542669 5.966613 6.145829 5.721622 25 C 6.043957 6.588929 6.820173 7.023073 6.761750 26 C 7.161139 7.706987 8.047627 8.346260 8.090301 27 C 8.347432 8.780934 8.986876 9.287723 9.134577 28 C 8.575592 8.889843 8.868623 9.090877 9.046416 29 C 7.677614 7.950245 7.780235 7.900437 7.887815 30 C 6.370741 6.748988 6.679509 6.776602 6.657953 31 C 9.930852 10.168235 10.061445 10.287599 10.318176 32 H 5.552598 6.185637 6.878995 6.532096 5.709938 33 H 5.514299 6.117215 6.007244 4.923585 3.922170 34 H 1.082048 2.112146 3.396917 3.863787 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478095 4.393596 4.389315 3.711924 2.709433 37 H 5.579439 6.380685 7.197270 7.603386 7.135740 38 H 7.264141 7.900873 8.421298 8.772885 8.435981 39 H 9.232937 9.676682 9.953521 10.304661 10.143018 40 H 8.135337 8.303512 7.946614 7.991607 8.076152 41 H 5.778285 6.116218 5.891918 5.864606 5.767097 42 H 4.308442 5.250509 5.277285 4.279115 2.972927 43 H 4.677028 5.874029 6.294268 5.557453 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093735 4.721153 3.028611 2.508383 1.400587 27 C 7.279502 5.973869 4.409862 3.779600 2.421906 28 C 7.451409 6.309433 5.209333 4.270314 2.794514 29 C 6.492416 5.521796 4.950470 3.765377 2.422025 30 C 5.132773 4.136954 3.768390 2.486258 1.400036 31 C 8.829587 7.727410 6.620469 5.705550 4.229765 32 H 6.297058 7.320489 9.048922 9.455298 10.881072 33 H 5.004227 6.457182 8.793351 8.604233 9.780477 34 H 2.955119 3.066149 4.302760 4.668338 5.993429 35 H 4.916762 5.316842 6.744181 6.290533 6.954575 36 H 1.085129 2.129934 4.480062 3.913370 4.952059 37 H 4.931858 3.482862 1.080094 2.211295 2.943435 38 H 6.288315 4.840447 2.737645 2.738091 2.162679 39 H 8.220293 6.865255 5.071066 4.653253 3.404501 40 H 6.953426 6.157560 5.889795 4.632796 3.404734 41 H 4.484236 3.744113 4.035087 2.678957 2.147580 42 H 2.758802 4.154202 6.486343 6.218795 7.371944 43 H 3.081956 4.118638 6.094779 6.157266 7.448090 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914074 13.229639 13.601021 12.716248 11.343645 33 H 11.051736 12.176300 12.170672 11.035420 9.787372 34 H 6.966143 8.225444 8.627734 7.874544 6.548983 35 H 8.135638 8.953992 8.743209 7.664233 6.696411 36 H 6.254274 7.324229 7.326285 6.256831 4.969244 37 H 2.922790 4.252808 5.282604 5.303613 4.304188 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392273 2.144589 1.083313 42 H 8.612765 9.734912 9.782080 8.715201 7.447394 43 H 8.515119 9.743150 10.027337 9.145536 7.828128 31 32 33 34 35 31 C 0.000000 32 H 15.008782 0.000000 33 H 13.459407 4.166778 0.000000 34 H 10.014483 5.505081 6.080277 0.000000 35 H 9.845712 7.895467 7.002093 4.191046 0.000000 36 H 8.644336 6.866972 4.866056 3.964624 5.170751 37 H 6.622289 9.745367 9.771662 5.007316 7.547366 38 H 4.583020 11.782023 11.258126 6.909660 8.579275 39 H 2.675573 14.046867 13.148573 9.030524 9.907973 40 H 2.676266 13.178801 11.221706 8.456105 7.752665 41 H 4.596074 10.709185 8.915583 6.111997 5.939275 42 H 11.090706 5.195541 2.573252 4.784616 6.269203 43 H 11.391909 4.810909 3.530585 4.754608 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591045 2.279951 0.000000 39 H 8.313206 4.706320 2.453945 0.000000 40 H 6.588386 6.321212 4.956457 4.302970 0.000000 41 H 4.192274 4.776097 4.296114 4.955309 2.475528 42 H 2.492068 7.491973 8.824299 10.689308 8.994970 43 H 3.226166 6.971179 8.516661 10.593763 9.603723 41 42 43 41 H 0.000000 42 H 6.655180 0.000000 43 H 7.230220 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257177 0.0643489 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7251474534 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6910037944 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000020 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1919. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2421 2004. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2052 651. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001383 -0.000000211 -0.000000154 2 9 -0.000000248 -0.000001736 -0.000000022 3 9 -0.000001259 0.000001086 0.000000038 4 8 0.000001137 0.000000558 -0.000000012 5 1 0.000001279 0.000000824 -0.000000126 6 7 0.000000055 0.000001968 0.000000152 7 7 0.000000676 0.000001471 -0.000000025 8 7 0.000000146 0.000001805 -0.000000039 9 7 0.000000022 -0.000000175 -0.000000023 10 7 -0.000001141 -0.000001985 -0.000000093 11 6 0.000000860 0.000001725 -0.000000095 12 6 0.000000265 0.000002013 0.000000001 13 6 0.000000242 0.000001656 0.000000121 14 6 0.000000494 0.000001122 -0.000000090 15 6 -0.000000180 0.000000061 0.000000153 16 6 -0.000000002 -0.000000530 -0.000000095 17 6 -0.000000410 -0.000001036 0.000000050 18 6 -0.000001218 -0.000000820 0.000000113 19 6 -0.000001606 -0.000000343 0.000000148 20 6 -0.000000879 0.000000637 0.000000018 21 6 -0.000000127 0.000000555 0.000000025 22 6 0.000000476 0.000000079 -0.000000040 23 6 0.000001217 -0.000000725 -0.000000023 24 6 0.000000438 -0.000000545 -0.000000052 25 6 0.000000149 -0.000000873 -0.000000012 26 6 0.000000607 -0.000001184 -0.000000087 27 6 0.000000252 -0.000001680 -0.000000153 28 6 -0.000000515 -0.000001470 -0.000000095 29 6 -0.000000905 -0.000001028 -0.000000097 30 6 -0.000000635 -0.000000819 0.000000014 31 6 -0.000000949 -0.000001520 0.000000459 32 1 0.000001111 0.000001461 -0.000000058 33 1 -0.000000618 0.000002385 0.000000080 34 1 0.000000632 -0.000000672 -0.000000063 35 1 -0.000001645 -0.000001396 0.000000139 36 1 -0.000000408 0.000000940 0.000000037 37 1 0.000001646 -0.000001083 -0.000000137 38 1 0.000001203 -0.000001287 -0.000000126 39 1 0.000000592 -0.000001769 -0.000000048 40 1 -0.000001608 -0.000000968 0.000000133 41 1 -0.000001003 -0.000000529 0.000000091 42 1 -0.000000274 0.000001969 0.000000050 43 1 0.000000746 0.000002068 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002385 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 0.000000408 RMS 0.000000090 Search for a local minimum. Step number 218 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= 1.23D-11 DEPred=-2.13D-11 R=-5.78D-01 Trust test=-5.78D-01 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.68443922D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45680 0.54320 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 0.00000 0.00000 3.29246 R2 3.23951 0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 -0.00000 0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 -0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 -0.00000 0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 0.00000 0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 -0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 -0.00000 0.00000 -0.00000 2.97855 R22 2.77333 0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 -0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 -0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 0.00000 0.00000 -0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 0.00000 0.00000 2.04716 A1 1.55417 0.00000 -0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 0.00000 0.00000 1.79365 A5 1.91029 0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 -0.00000 -0.00000 2.27728 A8 1.94944 -0.00000 0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 0.00000 0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 -0.00000 0.00000 0.00000 2.21286 A14 2.14411 0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92440 A16 1.89002 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 -0.00000 0.00000 0.00000 1.97542 A22 2.00475 -0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 -0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11434 0.00000 0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 0.00000 -0.00000 -0.00000 -0.00001 2.11269 A26 2.02454 -0.00000 0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 0.00000 -0.00000 0.00000 0.00000 2.16552 A28 1.95272 0.00000 -0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00001 -0.00001 2.07615 A30 2.09336 0.00000 0.00000 0.00001 0.00001 2.09336 A31 2.09809 0.00000 0.00000 0.00000 0.00000 2.09810 A32 2.08312 -0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 -0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00000 2.11886 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12945 -0.00000 -0.00000 -0.00001 -0.00001 2.12945 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 0.00000 0.00000 1.93177 A53 2.10238 0.00000 -0.00000 0.00000 0.00000 2.10238 A54 2.24898 0.00000 0.00000 -0.00000 -0.00000 2.24897 A55 1.99704 0.00000 -0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 -0.00000 0.00000 2.08788 A60 2.07705 0.00000 -0.00000 0.00000 0.00000 2.07706 A61 2.10750 0.00000 0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 -0.00000 0.00000 0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 0.00000 0.00000 2.09702 A68 2.09245 0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 0.00000 -0.00000 -0.00000 -0.00000 0.00666 D2 3.13245 0.00000 0.00000 -0.00001 -0.00001 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00001 -0.00768 D4 3.12291 -0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84933 -0.00000 -0.00001 -0.00000 -0.00001 -0.84934 D6 1.68033 0.00000 -0.00001 -0.00000 -0.00001 1.68033 D7 2.90252 -0.00000 -0.00001 -0.00000 -0.00001 2.90251 D8 -0.00796 -0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 0.00000 0.00001 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00001 -0.00421 D17 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 -0.00000 -0.00001 -3.11982 D19 0.01967 0.00000 -0.00000 -0.00001 -0.00001 0.01966 D20 -0.84168 0.00000 0.00001 0.00001 0.00003 -0.84165 D21 -2.99533 0.00000 0.00001 0.00001 0.00003 -2.99531 D22 1.21491 0.00000 0.00001 0.00001 0.00003 1.21493 D23 2.27159 0.00000 0.00002 0.00002 0.00004 2.27163 D24 0.11794 0.00000 0.00002 0.00002 0.00004 0.11798 D25 -1.95500 0.00000 0.00002 0.00002 0.00004 -1.95496 D26 -0.00365 -0.00000 -0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17677 0.00000 0.00000 -0.00000 -0.00000 1.17677 D31 -1.31006 0.00000 0.00000 -0.00001 -0.00001 -1.31007 D32 -2.61582 -0.00000 0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 0.00000 0.00000 -0.00001 -0.00000 -2.99543 D34 0.80093 0.00000 -0.00000 -0.00001 -0.00001 0.80092 D35 -0.50483 -0.00000 -0.00000 -0.00000 -0.00001 -0.50483 D36 -0.89807 0.00000 0.00000 -0.00001 -0.00000 -0.89807 D37 2.89828 0.00000 -0.00000 -0.00001 -0.00001 2.89827 D38 1.59253 -0.00000 -0.00000 -0.00001 -0.00001 1.59252 D39 -0.03306 0.00000 0.00000 0.00001 0.00001 -0.03305 D40 -2.58384 0.00000 0.00000 0.00001 0.00001 -2.58383 D41 2.44362 0.00000 0.00000 0.00001 0.00001 2.44364 D42 -0.10716 0.00000 0.00000 0.00001 0.00001 -0.10714 D43 0.08074 0.00000 -0.00000 -0.00001 -0.00001 0.08073 D44 2.67714 0.00000 -0.00000 -0.00001 -0.00001 2.67713 D45 -2.39860 0.00000 0.00000 -0.00001 -0.00001 -2.39861 D46 0.19780 0.00000 0.00000 -0.00001 -0.00000 0.19780 D47 -2.87880 -0.00000 -0.00000 -0.00000 -0.00001 -2.87880 D48 0.27920 -0.00000 -0.00000 -0.00000 -0.00000 0.27920 D49 -0.25760 -0.00000 -0.00000 -0.00000 -0.00001 -0.25760 D50 2.90040 -0.00000 -0.00000 -0.00000 -0.00000 2.90040 D51 2.30481 -0.00000 -0.00000 -0.00000 -0.00001 2.30480 D52 -0.82038 -0.00000 -0.00000 0.00000 -0.00000 -0.82038 D53 0.02712 0.00000 0.00001 0.00001 0.00001 0.02714 D54 3.06911 -0.00000 0.00000 0.00000 0.00001 3.06912 D55 -2.54457 0.00000 0.00001 0.00001 0.00001 -2.54456 D56 0.49742 0.00000 0.00000 0.00000 0.00001 0.49742 D57 1.18260 0.00000 0.00001 0.00001 0.00002 1.18262 D58 -2.05860 0.00000 0.00001 0.00000 0.00001 -2.05858 D59 -0.23421 0.00000 0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 -0.00000 0.00000 0.00000 0.00000 -2.57214 D61 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 0.00000 0.00000 0.00000 -0.05682 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12940 D64 -0.20668 0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84725 0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46482 0.00000 0.00000 0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 -0.00000 -0.00000 2.70798 D73 2.79025 -0.00000 -0.00000 -0.00001 -0.00001 2.79024 D74 -0.24871 0.00000 -0.00000 0.00000 -0.00000 -0.24871 D75 -0.05477 0.00000 0.00000 0.00005 0.00005 -0.05472 D76 3.07015 0.00000 0.00000 0.00005 0.00005 3.07020 D77 1.28104 -0.00000 0.00000 0.00005 0.00005 1.28108 D78 -1.87722 0.00000 0.00000 0.00004 0.00005 -1.87718 D79 -2.67221 0.00000 0.00000 0.00005 0.00005 -2.67216 D80 0.45272 0.00000 0.00000 0.00004 0.00005 0.45276 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00001 0.00751 D82 3.13898 -0.00000 -0.00000 -0.00001 -0.00001 3.13898 D83 -3.12191 0.00000 -0.00000 0.00001 0.00001 -3.12191 D84 0.00956 -0.00000 -0.00000 0.00000 0.00000 0.00956 D85 -2.95255 -0.00000 -0.00000 0.00005 0.00004 -2.95251 D86 0.18961 -0.00000 -0.00000 0.00005 0.00005 0.18965 D87 0.19958 -0.00000 -0.00000 0.00005 0.00005 0.19963 D88 -2.94144 0.00000 -0.00000 0.00005 0.00005 -2.94139 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00001 0.02179 D91 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 0.00000 0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 -0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 0.00000 0.00000 -3.14019 D99 3.12471 0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 -0.00000 -0.00000 -0.00438 D105 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 -0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000325 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-5.117363D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721878 5.243731 7.310644 2 9 0 -1.084181 8.017512 3.886715 3 9 0 3.938004 9.708399 4.055846 4 8 0 3.114087 5.633784 4.849440 5 1 0 3.284110 5.418557 3.910692 6 7 0 5.213020 7.482192 0.928310 7 7 0 4.354716 6.046538 2.436301 8 7 0 4.959632 7.083851 3.063257 9 7 0 2.065450 7.505606 8.473202 10 7 0 -0.534474 9.408752 15.376940 11 6 0 4.530739 6.334520 1.159198 12 6 0 5.460305 7.926955 2.149590 13 6 0 4.959981 7.156822 4.514365 14 6 0 3.561072 6.918525 5.052938 15 6 0 2.448767 8.030810 4.953246 16 6 0 1.090574 7.559659 4.614065 17 6 0 0.150195 8.435741 4.211190 18 6 0 0.392221 9.854549 4.357392 19 6 0 1.681733 10.263501 4.334177 20 6 0 2.691187 9.395240 4.469509 21 6 0 3.116244 7.540154 6.305740 22 6 0 2.335024 6.873573 7.367703 23 6 0 1.062657 5.467351 8.877220 24 6 0 1.343747 6.721188 9.345027 25 6 0 0.941890 7.282058 10.649750 26 6 0 0.408241 6.470591 11.658900 27 6 0 0.024764 7.012435 12.875017 28 6 0 0.177339 8.385456 13.100726 29 6 0 0.716002 9.205969 12.103624 30 6 0 1.093877 8.652891 10.890200 31 6 0 -0.216250 8.951395 14.359594 32 1 0 4.154015 5.693306 0.375724 33 1 0 5.983960 8.833252 2.413878 34 1 0 0.855408 6.507596 4.707263 35 1 0 -0.445323 10.491080 4.637889 36 1 0 3.761095 8.312995 6.711188 37 1 0 0.503726 4.675680 9.354143 38 1 0 0.298454 5.402888 11.505254 39 1 0 -0.386139 6.376948 13.651040 40 1 0 0.834810 10.268846 12.280653 41 1 0 1.511416 9.282089 10.113452 42 1 0 5.357495 8.124327 4.806908 43 1 0 5.603531 6.368683 4.913090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224090 0.000000 3 F 5.952998 5.301891 0.000000 4 O 2.854455 4.922850 4.232152 0.000000 5 H 3.745772 5.083021 4.341818 0.977998 0.000000 6 N 7.611371 6.978071 4.045138 4.816367 4.107783 7 N 5.597818 5.964063 4.025642 2.744589 1.927275 8 N 5.648840 6.170695 2.986169 2.949437 2.509726 9 N 2.566254 5.587315 5.279374 4.211294 5.163080 10 N 9.354339 11.587191 12.176208 11.763955 12.727061 11 C 6.849804 6.465226 4.486085 4.014452 3.156547 12 C 6.914623 6.771714 3.020720 4.248831 3.758905 13 C 4.686620 6.137314 2.786614 2.416453 2.488882 14 C 3.359287 4.913881 2.986580 1.375415 1.905607 15 C 3.722030 3.690446 2.416083 2.489811 2.934039 16 C 3.610209 2.338424 3.610616 2.803391 3.144940 17 C 4.718658 1.343088 3.998911 4.128314 4.360633 18 C 5.634655 2.403332 3.561582 5.046337 5.314187 19 C 5.836014 3.590957 2.340164 4.873542 5.120589 20 C 5.123148 4.060935 1.350459 3.804174 4.059290 21 C 2.868388 4.870639 3.230882 2.398971 3.203999 22 C 1.742294 5.011670 4.644802 2.913016 3.868948 23 C 1.714274 6.001447 7.035606 4.523170 5.440922 24 C 2.542553 6.112974 6.605228 4.952459 5.915560 25 C 3.989084 7.098204 7.638285 6.409278 7.373841 26 C 4.705120 8.063941 8.986048 7.374998 8.331394 27 C 6.080358 9.112053 10.017956 8.709447 9.670724 28 C 6.766172 9.307245 9.884465 9.180409 10.144518 29 C 6.299506 8.495333 8.683345 8.434127 9.384232 30 C 4.982969 7.361824 7.477403 7.048903 7.998223 31 C 8.196999 10.550196 11.135444 10.608520 11.572079 32 H 7.362780 6.720691 5.450773 4.593379 3.650784 33 H 7.418108 7.265900 2.765479 4.940114 4.603236 34 H 3.020880 2.591361 4.491312 2.425983 2.778331 35 H 6.274955 2.662883 4.490538 6.025569 6.337821 36 H 3.733381 5.616196 3.004878 3.326093 4.055622 37 H 2.445907 6.601671 8.074310 5.293798 6.157399 38 H 4.432405 8.172519 9.342239 7.230557 8.160378 39 H 6.777059 9.925762 11.039227 9.501159 10.452924 40 H 7.123178 8.899956 8.808596 9.049962 9.979009 41 H 4.920199 6.863565 6.539470 6.602159 7.519545 42 H 5.271076 6.507946 2.255733 3.352236 3.524673 43 H 4.699044 6.964020 3.829171 2.596432 2.699492 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175153 6.619199 6.149932 0.000000 10 N 15.668702 14.236180 13.682732 7.618607 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402970 12 C 1.323061 2.200113 1.340256 7.189620 14.597804 13 C 3.609666 2.432577 1.452942 4.916538 12.379651 14 C 4.478750 2.870021 2.437649 3.778856 11.382432 15 C 4.913470 3.728940 3.282260 3.579506 10.929403 16 C 5.530402 4.205569 4.195355 3.980734 11.040807 17 C 6.108907 5.151361 5.126015 4.764252 11.228958 18 C 6.373914 5.821761 5.496616 5.025647 11.067427 19 C 5.639645 5.341306 4.740256 4.988462 11.295344 20 C 4.749682 4.256180 3.530708 4.471222 11.374407 21 C 5.772052 4.328656 3.757657 2.408994 9.955203 22 C 7.079482 5.392761 5.045893 1.301639 8.877445 23 C 9.190770 7.256621 7.183428 2.307229 7.767357 24 C 9.294704 7.566478 7.257188 1.377042 6.865471 25 C 10.620217 8.979680 8.586991 2.459619 5.389694 26 C 11.800627 10.040460 9.745580 3.737148 4.831700 27 C 13.033130 11.342321 10.983108 4.876843 3.509231 28 C 13.203851 11.689782 11.194431 5.074750 2.595180 29 C 12.168904 10.801823 10.209800 4.229919 3.509902 30 C 10.843299 9.428392 8.869441 2.846419 4.832565 31 C 14.561418 13.095680 12.565218 6.476579 1.159929 32 H 2.151036 2.100246 3.131369 8.556616 16.150014 33 H 2.150959 3.228113 2.128696 7.337082 14.521094 34 H 5.849710 4.197023 4.458641 4.079524 11.144078 35 H 7.404812 6.902270 6.580442 5.470527 10.793822 36 H 6.019967 4.874821 4.031711 2.575224 9.733851 37 H 10.052294 8.035292 8.076486 3.350152 7.730065 38 H 11.846865 9.955575 9.788745 4.091093 5.632998 39 H 13.944174 12.180117 11.881840 5.839021 3.491786 40 H 12.482382 11.275145 10.588613 4.862783 3.493093 41 H 10.065204 8.802943 8.150318 2.480578 5.648541 42 H 3.934048 3.307953 2.069107 4.966093 12.169249 43 H 4.155824 2.792454 2.085175 5.146358 12.506370 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536846 0.000000 14 C 4.054939 3.612955 1.517824 0.000000 15 C 4.648312 4.115900 2.694933 1.576179 0.000000 16 C 5.027107 5.030218 3.891597 2.589792 1.477063 17 C 5.737504 5.718945 4.986140 3.826822 2.449092 18 C 6.304473 5.854526 5.307240 4.375573 2.812551 19 C 5.799501 4.950704 4.520047 3.903510 2.440593 20 C 4.869303 3.899474 3.187468 2.689090 1.467800 21 C 5.471860 4.787256 2.599103 1.467586 1.586036 22 C 6.607365 6.172981 3.887437 2.619800 2.679877 23 C 8.505729 8.405353 6.089166 4.793028 4.887759 24 C 8.792851 8.377006 6.049976 4.835028 4.714225 25 C 10.190596 9.648041 7.335100 6.190039 5.939821 26 C 11.280836 10.866063 8.499037 7.333466 7.180796 27 C 12.570752 12.058865 9.709671 8.584825 8.346696 28 C 12.874725 12.167471 9.904989 8.852595 8.465613 29 C 11.940599 11.100769 8.933488 7.939710 7.450596 30 C 10.577300 9.797497 7.605015 6.570290 6.121286 31 C 14.269982 13.503960 11.266871 10.247661 9.819835 32 H 1.080236 3.137226 4.463162 4.871250 5.415303 33 H 3.151148 1.079554 2.875934 4.062167 4.426047 34 H 5.111437 5.455397 4.160075 2.758437 2.217991 35 H 7.357954 6.902378 6.352153 5.383923 3.811580 36 H 5.944015 4.883085 2.756827 2.175856 2.211830 37 H 9.280394 9.329740 7.031196 5.733942 5.865832 38 H 11.216999 10.979256 8.583627 7.387437 7.379609 39 H 13.424739 12.994875 10.614520 9.476346 9.296428 40 H 12.362264 11.380601 9.328288 8.420037 7.829722 41 H 9.898643 8.991841 6.910798 5.949481 5.391850 42 H 4.146411 2.666620 1.086123 2.177526 2.913907 43 H 3.904325 3.175792 1.092841 2.119793 3.566064 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781827 2.387769 1.353004 0.000000 20 C 2.439716 2.728371 2.347079 1.338353 0.000000 21 C 2.639220 3.739874 4.070968 3.655338 2.644572 22 C 3.098692 4.144565 4.660759 4.595724 3.858133 23 C 4.749002 5.604976 6.334495 6.635175 6.124405 24 C 4.811354 5.542611 5.966561 6.145798 5.721610 25 C 6.043895 6.588841 6.820090 7.023022 6.761728 26 C 7.161100 7.706931 8.047574 8.346228 8.090288 27 C 8.347379 8.780856 8.986800 9.287676 9.134558 28 C 8.575510 8.889720 8.868501 9.090800 9.046381 29 C 7.677509 7.950088 7.780077 7.900337 7.887769 30 C 6.370640 6.748842 6.679363 6.776510 6.657910 31 C 9.930763 10.168101 10.061311 10.287514 10.318138 32 H 5.552610 6.185655 6.879005 6.532091 5.709926 33 H 5.514352 6.117284 6.007315 4.923649 3.922219 34 H 1.082048 2.112146 3.396918 3.863784 3.430030 35 H 3.309498 2.182002 1.088730 2.160649 3.326698 36 H 3.478092 4.393593 4.389312 3.711927 2.709444 37 H 5.579433 6.380675 7.197266 7.603388 7.135747 38 H 7.264132 7.900858 8.421284 8.772877 8.435980 39 H 9.232898 9.676624 9.953464 10.304627 10.143005 40 H 8.135212 8.303324 7.946420 7.991482 8.076094 41 H 5.778160 6.116038 5.891734 5.864486 5.767041 42 H 4.308439 5.250508 5.277279 4.279108 2.972920 43 H 4.677031 5.874033 6.294268 5.557450 4.223572 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.889246 2.423843 0.000000 24 C 3.612439 2.217129 1.367465 0.000000 25 C 4.864653 3.588804 2.539609 1.475930 0.000000 26 C 6.093732 4.721150 3.028613 2.508382 1.400587 27 C 7.279501 5.973867 4.409863 3.779600 2.421906 28 C 7.451412 6.309433 5.209331 4.270313 2.794514 29 C 6.492423 5.521798 4.950466 3.765376 2.422025 30 C 5.132780 4.136956 3.768386 2.486257 1.400035 31 C 8.829591 7.727411 6.620467 5.705550 4.229765 32 H 6.297056 7.320487 9.048921 9.455292 10.881062 33 H 5.004247 6.457202 8.793366 8.604255 9.780504 34 H 2.955112 3.066128 4.302743 4.668291 5.993365 35 H 4.916752 5.316820 6.744166 6.290469 6.954470 36 H 1.085129 2.129936 4.480061 3.913378 4.952072 37 H 4.931858 3.482862 1.080094 2.211294 2.943432 38 H 6.288306 4.840440 2.737650 2.738090 2.162679 39 H 8.220290 6.865252 5.071069 4.653252 3.404501 40 H 6.953437 6.157564 5.889790 4.632796 3.404734 41 H 4.484248 3.744118 4.035081 2.678956 2.147580 42 H 2.758797 4.154201 6.486338 6.218801 7.371959 43 H 3.081950 4.118638 6.094773 6.157279 7.448115 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914070 13.229631 13.601004 12.716225 11.343624 33 H 11.051753 12.176322 12.170706 11.035465 9.787414 34 H 6.966102 8.225389 8.627651 7.874440 6.548883 35 H 8.135570 8.953895 8.743053 7.664032 6.696228 36 H 6.254273 7.324234 7.326306 6.256865 4.969278 37 H 2.922794 4.252809 5.282599 5.303604 4.304179 38 H 1.084274 2.131150 3.384658 3.872443 3.401986 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612767 9.734922 9.782107 8.715243 7.447433 43 H 8.515126 9.743169 10.027379 9.145595 7.828182 31 32 33 34 35 31 C 0.000000 32 H 15.008763 0.000000 33 H 13.459446 4.166778 0.000000 34 H 10.014394 5.505099 6.080324 0.000000 35 H 9.845540 7.895480 7.002165 4.191046 0.000000 36 H 8.644358 6.866970 4.866074 3.964619 5.170743 37 H 6.622283 9.745368 9.771676 5.007303 7.547359 38 H 4.583020 11.782026 11.258130 6.909649 8.579255 39 H 2.675573 14.046864 13.148589 9.030484 9.907900 40 H 2.676266 13.178772 11.221761 8.455983 7.752417 41 H 4.596075 10.709157 8.915635 6.111876 5.939047 42 H 11.090738 5.195539 2.573252 4.784615 6.269194 43 H 11.391957 4.810917 3.530565 4.754612 7.325199 36 37 38 39 40 36 H 0.000000 37 H 5.552092 0.000000 38 H 6.591030 2.279966 0.000000 39 H 8.313204 4.706325 2.453947 0.000000 40 H 6.588432 6.321201 4.956457 4.302970 0.000000 41 H 4.192326 4.776085 4.296114 4.955309 2.475529 42 H 2.492062 7.491968 8.824283 10.689309 8.995026 43 H 3.226156 6.971171 8.516644 10.593771 9.603799 41 42 43 41 H 0.000000 42 H 6.655234 0.000000 43 H 7.230291 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257198 0.0643492 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7265332179 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6923895308 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000009 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1700 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2702 1723. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001542 -0.000000138 0.000000089 2 9 -0.000000312 -0.000001787 -0.000000024 3 9 -0.000001379 0.000001136 0.000000259 4 8 0.000000831 0.000000364 -0.000000082 5 1 0.000001265 0.000000668 -0.000000117 6 7 0.000000174 0.000001852 -0.000000095 7 7 0.000000826 0.000001548 0.000000025 8 7 0.000000532 0.000001623 -0.000000192 9 7 0.000000130 -0.000000134 0.000000047 10 7 -0.000001100 -0.000001974 0.000000116 11 6 0.000000881 0.000001667 -0.000000155 12 6 -0.000000436 0.000002375 0.000000329 13 6 0.000000402 0.000001512 0.000000148 14 6 0.000001101 0.000001864 0.000000102 15 6 -0.000000705 -0.000000302 -0.000000036 16 6 0.000000229 -0.000000578 -0.000000051 17 6 -0.000000398 -0.000000689 -0.000000030 18 6 -0.000001526 -0.000001172 0.000000090 19 6 -0.000001171 -0.000000185 0.000000210 20 6 -0.000000836 0.000000647 -0.000000196 21 6 -0.000000220 0.000000401 0.000000302 22 6 0.000000457 0.000000165 -0.000000408 23 6 0.000000779 -0.000000684 -0.000000046 24 6 0.000000638 -0.000000738 -0.000000021 25 6 0.000000178 -0.000000936 -0.000000010 26 6 0.000000484 -0.000001260 0.000000039 27 6 0.000000290 -0.000001610 -0.000000121 28 6 -0.000000497 -0.000001421 0.000000087 29 6 -0.000000986 -0.000001052 0.000000057 30 6 -0.000000615 -0.000000658 0.000000069 31 6 -0.000000898 -0.000001642 -0.000000186 32 1 0.000001167 0.000001447 -0.000000051 33 1 -0.000000686 0.000002387 0.000000044 34 1 0.000000632 -0.000000654 -0.000000051 35 1 -0.000001647 -0.000001348 0.000000094 36 1 -0.000000449 0.000001016 -0.000000089 37 1 0.000001684 -0.000001105 -0.000000159 38 1 0.000001173 -0.000001264 -0.000000112 39 1 0.000000620 -0.000001798 -0.000000116 40 1 -0.000001558 -0.000001004 0.000000080 41 1 -0.000001011 -0.000000504 0.000000125 42 1 -0.000000214 0.000001852 0.000000056 43 1 0.000000626 0.000002113 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002387 RMS 0.000000915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000475 RMS 0.000000085 Search for a local minimum. Step number 219 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 3.09D-11 DEPred=-5.12D-11 R=-6.04D-01 Trust test=-6.04D-01 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.02572521D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39768 0.60232 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 -0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 -0.00000 0.00000 -0.00000 1.84815 R6 2.59916 0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86827 0.00000 -0.00000 -0.00000 -0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 0.00000 0.00000 2.05248 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 0.00000 -0.00001 -0.00000 2.97854 R22 2.77334 0.00000 -0.00000 0.00000 0.00000 2.77334 R23 2.79124 -0.00000 -0.00000 0.00000 0.00000 2.79125 R24 2.77374 0.00000 -0.00000 0.00000 0.00000 2.77374 R25 2.99717 0.00000 0.00000 -0.00000 0.00000 2.99717 R26 2.54527 0.00000 0.00000 -0.00000 0.00000 2.54527 R27 2.04477 0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 0.00000 0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 0.00000 -0.00000 0.00000 2.05740 R31 2.52912 -0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 0.00000 -0.00000 0.00000 2.58413 R35 2.04108 0.00000 -0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 0.00000 0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 0.00000 0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 0.00000 -0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 0.00000 -0.00000 0.00000 0.00000 2.09533 A7 2.27728 -0.00000 0.00000 -0.00000 -0.00000 2.27728 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 -0.00000 0.00000 -0.00000 0.00000 2.00039 A10 2.15890 0.00000 -0.00000 0.00000 0.00000 2.15890 A11 2.12389 0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92440 -0.00000 -0.00000 -0.00000 -0.00000 1.92440 A16 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 -0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 -0.00000 0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 -0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 0.00000 -0.00000 -0.00000 1.95271 A29 2.07615 0.00000 0.00000 0.00000 0.00001 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00001 2.09336 A31 2.09810 -0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 0.00000 -0.00000 2.10759 A35 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 0.00000 2.08388 A37 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 -0.00000 0.00000 0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 0.00000 0.00000 2.16626 A40 2.11886 0.00000 -0.00000 0.00000 0.00000 2.11886 A41 2.05895 0.00000 -0.00000 0.00000 0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 0.00000 -0.00000 -0.00000 2.10809 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 0.00000 0.00001 2.12945 A47 1.92664 0.00000 -0.00000 0.00000 -0.00000 1.92664 A48 1.94660 0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 0.00000 -0.00000 0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24897 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 -0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 0.00000 -0.00000 0.00000 0.00000 2.08788 A60 2.07706 0.00000 -0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 -0.00000 0.00000 2.09549 A67 2.09702 0.00000 -0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 -0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D1 0.00666 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00000 0.00001 3.13245 D3 -0.00768 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00001 3.12291 D5 -0.84934 0.00000 0.00001 -0.00002 -0.00002 -0.84935 D6 1.68033 0.00000 0.00001 -0.00002 -0.00002 1.68031 D7 2.90251 -0.00000 0.00000 -0.00002 -0.00002 2.90250 D8 -0.00796 -0.00000 -0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 -0.00000 0.00000 -0.00074 D13 3.11802 0.00000 -0.00000 0.00000 0.00000 3.11802 D14 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 0.00000 0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 -0.00000 -0.00000 3.13527 D18 -3.11982 -0.00000 0.00000 -0.00000 -0.00000 -3.11982 D19 0.01966 0.00000 0.00001 -0.00001 -0.00000 0.01966 D20 -0.84165 -0.00000 -0.00002 0.00003 0.00001 -0.84164 D21 -2.99531 -0.00000 -0.00002 0.00003 0.00001 -2.99529 D22 1.21493 -0.00000 -0.00002 0.00003 0.00001 1.21495 D23 2.27163 -0.00000 -0.00002 0.00004 0.00002 2.27165 D24 0.11798 -0.00000 -0.00002 0.00004 0.00002 0.11799 D25 -1.95496 -0.00000 -0.00002 0.00004 0.00002 -1.95495 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00001 -3.13043 D28 -0.00254 -0.00000 -0.00000 0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 0.00000 -0.00000 -3.13482 D30 1.17677 0.00000 0.00000 0.00001 0.00001 1.17678 D31 -1.31007 0.00000 0.00001 0.00001 0.00001 -1.31005 D32 -2.61582 0.00000 0.00000 0.00001 0.00001 -2.61581 D33 -2.99543 0.00000 0.00000 0.00001 0.00001 -2.99542 D34 0.80092 0.00000 0.00001 0.00001 0.00001 0.80093 D35 -0.50483 -0.00000 0.00000 0.00001 0.00001 -0.50482 D36 -0.89807 -0.00000 0.00000 0.00001 0.00001 -0.89806 D37 2.89827 0.00000 0.00001 0.00001 0.00001 2.89829 D38 1.59252 -0.00000 0.00000 0.00001 0.00001 1.59253 D39 -0.03305 -0.00000 -0.00001 -0.00000 -0.00001 -0.03306 D40 -2.58383 -0.00000 -0.00001 -0.00000 -0.00001 -2.58384 D41 2.44364 -0.00000 -0.00001 -0.00000 -0.00001 2.44363 D42 -0.10714 -0.00000 -0.00001 -0.00000 -0.00001 -0.10715 D43 0.08073 0.00000 0.00001 0.00000 0.00001 0.08074 D44 2.67713 0.00000 0.00000 0.00000 0.00001 2.67714 D45 -2.39861 0.00000 0.00001 0.00001 0.00001 -2.39860 D46 0.19780 0.00000 0.00000 0.00000 0.00001 0.19780 D47 -2.87880 0.00000 0.00000 -0.00001 -0.00000 -2.87881 D48 0.27920 0.00000 0.00000 -0.00001 -0.00000 0.27919 D49 -0.25760 -0.00000 0.00000 -0.00001 -0.00001 -0.25761 D50 2.90040 -0.00000 0.00000 -0.00001 -0.00000 2.90039 D51 2.30480 -0.00000 0.00000 -0.00001 -0.00001 2.30479 D52 -0.82038 -0.00000 0.00000 -0.00001 -0.00001 -0.82039 D53 0.02714 0.00000 -0.00001 0.00001 0.00001 0.02714 D54 3.06912 0.00000 -0.00000 0.00001 0.00001 3.06912 D55 -2.54456 -0.00000 -0.00001 0.00001 0.00001 -2.54455 D56 0.49742 0.00000 -0.00000 0.00001 0.00001 0.49743 D57 1.18262 -0.00000 -0.00001 0.00002 0.00000 1.18262 D58 -2.05858 -0.00000 -0.00001 0.00001 0.00001 -2.05858 D59 -0.23421 -0.00000 -0.00000 0.00001 0.00000 -0.23421 D60 -2.57214 -0.00000 -0.00000 0.00000 0.00000 -2.57214 D61 2.28111 -0.00000 -0.00000 0.00000 0.00000 2.28111 D62 -0.05682 -0.00000 -0.00000 0.00000 -0.00000 -0.05683 D63 3.12940 0.00000 -0.00000 0.00000 0.00000 3.12940 D64 -0.20668 -0.00000 -0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 0.00000 0.00000 -2.84724 D68 0.46482 -0.00000 -0.00000 0.00001 0.00000 0.46482 D69 0.48524 0.00000 -0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 -0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 0.00000 0.00000 -0.00000 -0.00000 2.70798 D73 2.79024 0.00000 0.00001 -0.00001 -0.00000 2.79023 D74 -0.24871 -0.00000 0.00000 -0.00001 -0.00000 -0.24872 D75 -0.05472 -0.00000 -0.00003 -0.00002 -0.00005 -0.05477 D76 3.07020 -0.00000 -0.00003 -0.00002 -0.00005 3.07016 D77 1.28108 -0.00000 -0.00003 -0.00002 -0.00005 1.28104 D78 -1.87718 -0.00000 -0.00003 -0.00002 -0.00004 -1.87722 D79 -2.67216 -0.00000 -0.00003 -0.00002 -0.00005 -2.67221 D80 0.45276 -0.00000 -0.00003 -0.00001 -0.00004 0.45272 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 -0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 -0.00000 -0.00001 -3.12192 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00001 0.00956 D85 -2.95251 -0.00000 -0.00003 -0.00004 -0.00006 -2.95257 D86 0.18965 -0.00000 -0.00003 -0.00004 -0.00006 0.18959 D87 0.19963 -0.00000 -0.00003 -0.00004 -0.00007 0.19956 D88 -2.94139 -0.00000 -0.00003 -0.00003 -0.00006 -2.94146 D89 -3.13207 -0.00000 -0.00000 0.00000 0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 -0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00001 -3.12037 D93 3.13406 0.00000 0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 0.00000 -0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12472 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 -0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 0.00000 -0.00000 0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 -0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00166 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000355 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-4.789267D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721832 5.243756 7.310631 2 9 0 -1.084187 8.017433 3.886638 3 9 0 3.937965 9.708404 4.055826 4 8 0 3.114106 5.633787 4.849460 5 1 0 3.284131 5.418556 3.910713 6 7 0 5.213056 7.482205 0.928332 7 7 0 4.354730 6.046560 2.436319 8 7 0 4.959644 7.083872 3.063278 9 7 0 2.065440 7.505615 8.473206 10 7 0 -0.534400 9.408738 15.376982 11 6 0 4.530769 6.334537 1.159217 12 6 0 5.460331 7.926971 2.149614 13 6 0 4.959980 7.156849 4.514386 14 6 0 3.561069 6.918540 5.052945 15 6 0 2.448745 8.030799 4.953224 16 6 0 1.090565 7.559622 4.614023 17 6 0 0.150177 8.435686 4.211130 18 6 0 0.392176 9.854499 4.357328 19 6 0 1.681682 10.263471 4.334127 20 6 0 2.691149 9.395229 4.469477 21 6 0 3.116211 7.540175 6.305735 22 6 0 2.334997 6.873590 7.367699 23 6 0 1.062620 5.467371 8.877211 24 6 0 1.343731 6.721200 9.345028 25 6 0 0.941893 7.282064 10.649761 26 6 0 0.408169 6.470608 11.658880 27 6 0 0.024711 7.012447 12.875005 28 6 0 0.177379 8.385451 13.100754 29 6 0 0.716117 9.205952 12.103682 30 6 0 1.093973 8.652880 10.890250 31 6 0 -0.216190 8.951385 14.359629 32 1 0 4.154049 5.693322 0.375740 33 1 0 5.983987 8.833267 2.413904 34 1 0 0.855415 6.507555 4.707224 35 1 0 -0.445382 10.491018 4.637812 36 1 0 3.761041 8.313035 6.711180 37 1 0 0.503687 4.675700 9.354132 38 1 0 0.298303 5.402917 11.505204 39 1 0 -0.386253 6.376968 13.651003 40 1 0 0.834998 10.268816 12.280740 41 1 0 1.511567 9.282069 10.113525 42 1 0 5.357481 8.124359 4.806928 43 1 0 5.603534 6.368718 4.913120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224056 0.000000 3 F 5.952990 5.301889 0.000000 4 O 2.854455 4.922851 4.232151 0.000000 5 H 3.745768 5.083005 4.341814 0.977998 0.000000 6 N 7.611376 6.978060 4.045125 4.816377 4.107796 7 N 5.597819 5.964025 4.025618 2.744591 1.927280 8 N 5.648847 6.170685 2.986159 2.949441 2.509734 9 N 2.566253 5.587371 5.279382 4.211291 5.163077 10 N 9.354340 11.587321 12.176224 11.763952 12.727060 11 C 6.849805 6.465191 4.486061 4.014459 3.156558 12 C 6.914631 6.771718 3.020720 4.248839 3.758918 13 C 4.686632 6.137314 2.786615 2.416452 2.488886 14 C 3.359291 4.913883 2.986577 1.375417 1.905607 15 C 3.722014 3.690446 2.416083 2.489808 2.934027 16 C 3.610184 2.338424 3.610614 2.803389 3.144923 17 C 4.718625 1.343088 3.998909 4.128314 4.360618 18 C 5.634620 2.403333 3.561582 5.046336 5.314174 19 C 5.835986 3.590956 2.340164 4.873539 5.120578 20 C 5.123131 4.060934 1.350458 3.804172 4.059282 21 C 2.868388 4.870641 3.230880 2.398970 3.203996 22 C 1.742294 5.011684 4.644801 2.913014 3.868944 23 C 1.714274 6.001451 7.035604 4.523170 5.440919 24 C 2.542552 6.113022 6.605233 4.952457 5.915557 25 C 3.989084 7.098281 7.638295 6.409276 7.373839 26 C 4.705119 8.063966 8.986057 7.374996 8.331391 27 C 6.080357 9.112101 10.017967 8.709446 9.670721 28 C 6.766173 9.307358 9.884479 9.180407 10.144517 29 C 6.299507 8.495497 8.683360 8.434124 9.384232 30 C 4.982971 7.361980 7.477417 7.048901 7.998224 31 C 8.197001 10.550319 11.135459 10.608518 11.572078 32 H 7.362778 6.720641 5.450744 4.593386 3.650792 33 H 7.418120 7.265922 2.765498 4.940124 4.603250 34 H 3.020861 2.591361 4.491310 2.425982 2.778310 35 H 6.274914 2.662884 4.490538 6.025566 6.337808 36 H 3.733388 5.616195 3.004873 3.326093 4.055622 37 H 2.445906 6.601667 8.074306 5.293797 6.157395 38 H 4.432404 8.172485 9.342247 7.230558 8.160374 39 H 6.777058 9.925778 11.039237 9.501158 10.452920 40 H 7.123180 8.900165 8.808614 9.049959 9.979010 41 H 4.920203 6.863772 6.539486 6.602157 7.519547 42 H 5.271086 6.507953 2.255743 3.352236 3.524678 43 H 4.699065 6.964018 3.829174 2.596426 2.699492 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175155 6.619192 6.149927 0.000000 10 N 15.668703 14.236172 13.682720 7.618607 0.000000 11 C 1.354978 1.320950 2.090666 7.806645 15.402970 12 C 1.323061 2.200114 1.340256 7.189621 14.597798 13 C 3.609666 2.432577 1.452942 4.916529 12.379629 14 C 4.478751 2.870014 2.437647 3.778855 11.382429 15 C 4.913463 3.728914 3.282252 3.579527 10.929438 16 C 5.530392 4.205535 4.195345 3.980777 11.040880 17 C 6.108897 5.151324 5.126005 4.764300 11.229058 18 C 6.373905 5.821727 5.496607 5.025686 11.067522 19 C 5.639635 5.341274 4.740247 4.988488 11.295408 20 C 4.749671 4.256151 3.530699 4.471241 11.374446 21 C 5.772051 4.328648 3.757657 2.408993 9.955201 22 C 7.079483 5.392755 5.045892 1.301639 8.877445 23 C 9.190775 7.256621 7.183432 2.307229 7.767359 24 C 9.294707 7.566474 7.257186 1.377042 6.865472 25 C 10.620219 8.979675 8.586986 2.459619 5.389694 26 C 11.800633 10.040459 9.745584 3.737153 4.831700 27 C 13.033134 11.342318 10.983108 4.876846 3.509231 28 C 13.203853 11.689775 11.194422 5.074749 2.595181 29 C 12.168903 10.801813 10.209782 4.229914 3.509902 30 C 10.843299 9.428382 8.869424 2.846413 4.832565 31 C 14.561420 13.095673 12.565207 6.476578 1.159929 32 H 2.151036 2.100246 3.131368 8.556614 16.150019 33 H 2.150959 3.228113 2.128696 7.337085 14.521086 34 H 5.849701 4.196991 4.458631 4.079572 11.144155 35 H 7.404804 6.902236 6.580433 5.470567 10.793935 36 H 6.019963 4.874814 4.031710 2.575213 9.733833 37 H 10.052299 8.035293 8.076490 3.350153 7.730071 38 H 11.846875 9.955579 9.788760 4.091103 5.632997 39 H 13.944180 12.180117 11.881846 5.839026 3.491787 40 H 12.482378 11.275132 10.588588 4.862775 3.493093 41 H 10.065202 8.802931 8.150293 2.480566 5.648541 42 H 3.934047 3.307952 2.069107 4.966082 12.169221 43 H 4.155822 2.792462 2.085176 5.146344 12.506333 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481032 2.536846 0.000000 14 C 4.054935 3.612958 1.517824 0.000000 15 C 4.648292 4.115904 2.694934 1.576176 0.000000 16 C 5.027078 5.030220 3.891596 2.589793 1.477063 17 C 5.737471 5.718949 4.986140 3.826822 2.449091 18 C 6.304442 5.854533 5.307241 4.375571 2.812551 19 C 5.799472 4.950709 4.520048 3.903507 2.440592 20 C 4.869277 3.899476 3.187468 2.689087 1.467801 21 C 5.471854 4.787259 2.599106 1.467586 1.586036 22 C 6.607362 6.172984 3.887437 2.619801 2.679881 23 C 8.505731 8.405359 6.089170 4.793031 4.887758 24 C 8.792851 8.377009 6.049971 4.835029 4.714240 25 C 10.190597 9.648040 7.335088 6.190038 5.939844 26 C 11.280837 10.866070 8.499042 7.333471 7.180806 27 C 12.570753 12.058870 9.709670 8.584828 8.346712 28 C 12.874725 12.167467 9.904970 8.852593 8.465644 29 C 11.940599 11.100758 8.933454 7.939703 7.450640 30 C 10.577300 9.797487 7.604982 6.570283 6.121329 31 C 14.269983 13.503955 11.266850 10.247659 9.819869 32 H 1.080236 3.137226 4.463163 4.871245 5.415276 33 H 3.151148 1.079554 2.875933 4.062174 4.426064 34 H 5.111410 5.455398 4.160074 2.758440 2.217992 35 H 7.357923 6.902385 6.352153 5.383919 3.811578 36 H 5.944008 4.883085 2.756832 2.175856 2.211829 37 H 9.280396 9.329746 7.031201 5.733944 5.865828 38 H 11.217002 10.979273 8.583649 7.387448 7.379607 39 H 13.424740 12.994884 10.614527 9.476352 9.296437 40 H 12.362263 11.380583 9.328240 8.420026 7.829776 41 H 9.898644 8.991824 6.910750 5.949470 5.391909 42 H 4.146410 2.666619 1.086123 2.177527 2.913915 43 H 3.904329 3.175787 1.092841 2.119792 3.566065 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781827 2.387767 1.353004 0.000000 20 C 2.439716 2.728370 2.347079 1.338353 0.000000 21 C 2.639225 3.739875 4.070964 3.655332 2.644569 22 C 3.098706 4.144576 4.660762 4.595723 3.858134 23 C 4.749007 5.604976 6.334487 6.635166 6.124402 24 C 4.811388 5.542648 5.966589 6.145814 5.721623 25 C 6.043945 6.588902 6.820141 7.023055 6.761751 26 C 7.161119 7.706950 8.047586 8.346236 8.090299 27 C 8.347411 8.780893 8.986830 9.287697 9.134575 28 C 8.575576 8.889807 8.868582 9.090854 9.046415 29 C 7.677604 7.950218 7.780203 7.900420 7.887817 30 C 6.370734 6.748968 6.679482 6.776588 6.657956 31 C 9.930834 10.168196 10.061400 10.287574 10.318175 32 H 5.552571 6.185609 6.878961 6.532051 5.709892 33 H 5.514370 6.117306 6.007342 4.923675 3.922240 34 H 1.082048 2.112145 3.396918 3.863784 3.430030 35 H 3.309499 2.182003 1.088730 2.160649 3.326698 36 H 3.478094 4.393590 4.389303 3.711915 2.709436 37 H 5.579432 6.380669 7.197252 7.603374 7.135741 38 H 7.264119 7.900832 8.421254 8.772859 8.435978 39 H 9.232913 9.676636 9.953471 10.304632 10.143014 40 H 8.135330 8.303491 7.946585 7.991593 8.076156 41 H 5.778286 6.116209 5.891903 5.864599 5.767105 42 H 4.308446 5.250515 5.277288 4.279117 2.972929 43 H 4.677029 5.874031 6.294269 5.557451 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889247 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093737 4.721155 3.028609 2.508383 1.400587 27 C 7.279504 5.973871 4.409861 3.779600 2.421906 28 C 7.451410 6.309434 5.209333 4.270314 2.794514 29 C 6.492415 5.521795 4.950471 3.765377 2.422025 30 C 5.132771 4.136953 3.768391 2.486258 1.400036 31 C 8.829588 7.727411 6.620470 5.705550 4.229765 32 H 6.297047 7.320482 9.048922 9.455292 10.881063 33 H 5.004256 6.457209 8.793375 8.604260 9.780505 34 H 2.955121 3.066149 4.302756 4.668333 5.993421 35 H 4.916746 5.316820 6.744153 6.290496 6.954527 36 H 1.085129 2.129934 4.480063 3.913372 4.952061 37 H 4.931858 3.482863 1.080094 2.211295 2.943435 38 H 6.288319 4.840449 2.737641 2.738091 2.162679 39 H 8.220296 6.865257 5.071064 4.653253 3.404501 40 H 6.953424 6.157559 5.889796 4.632796 3.404734 41 H 4.484233 3.744111 4.035089 2.678957 2.147580 42 H 2.758801 4.154200 6.486341 6.218794 7.371945 43 H 3.081957 4.118639 6.094780 6.157270 7.448096 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407902 1.386031 0.000000 31 C 3.719963 2.453900 1.435251 2.454241 3.720514 32 H 11.914069 13.229631 13.601008 12.716232 11.343630 33 H 11.051765 12.176330 12.170702 11.035450 9.787401 34 H 6.966127 8.225427 8.627721 7.874538 6.548980 35 H 8.135579 8.953926 8.743148 7.664182 6.696368 36 H 6.254281 7.324236 7.326290 6.256831 4.969242 37 H 2.922787 4.252806 5.282604 5.303615 4.304190 38 H 1.084274 2.131148 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612771 9.734919 9.782084 8.715200 7.447391 43 H 8.515133 9.743165 10.027348 9.145541 7.828130 31 32 33 34 35 31 C 0.000000 32 H 15.008768 0.000000 33 H 13.459439 4.166778 0.000000 34 H 10.014468 5.505062 6.080337 0.000000 35 H 9.845645 7.895435 7.002192 4.191046 0.000000 36 H 8.644341 6.866960 4.866078 3.964626 5.170731 37 H 6.622289 9.745368 9.771684 5.007311 7.547339 38 H 4.583020 11.782023 11.258154 6.909641 8.579214 39 H 2.675574 14.046861 13.148603 9.030503 9.907902 40 H 2.676266 13.178781 11.221736 8.456102 7.752619 41 H 4.596075 10.709167 8.915611 6.112001 5.939246 42 H 11.090711 5.195538 2.573252 4.784620 6.269202 43 H 11.391922 4.810923 3.530556 4.754608 7.325199 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591054 2.279943 0.000000 39 H 8.313215 4.706316 2.453945 0.000000 40 H 6.588384 6.321215 4.956457 4.302971 0.000000 41 H 4.192267 4.776101 4.296115 4.955309 2.475528 42 H 2.492066 7.491971 8.824308 10.689318 8.994966 43 H 3.226169 6.971179 8.516678 10.593782 9.603725 41 42 43 41 H 0.000000 42 H 6.655171 0.000000 43 H 7.230215 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257188 0.0643489 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7259037063 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6917600270 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000034 -0.000036 0.000022 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3237. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2307 1575. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1306. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1797 1306. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001305 -0.000000379 -0.000000084 2 9 -0.000000170 -0.000001725 -0.000000005 3 9 -0.000001149 0.000001195 0.000000163 4 8 0.000001193 0.000000670 -0.000000159 5 1 0.000001247 0.000000745 -0.000000045 6 7 0.000000344 0.000001959 -0.000000042 7 7 0.000001011 0.000001515 -0.000000118 8 7 0.000000701 0.000001755 0.000000162 9 7 -0.000000048 -0.000000042 -0.000000019 10 7 -0.000001158 -0.000001854 0.000000209 11 6 0.000000667 0.000001603 -0.000000016 12 6 -0.000000655 0.000002227 -0.000000090 13 6 0.000000284 0.000001769 -0.000000064 14 6 0.000000256 0.000000712 0.000000128 15 6 -0.000000211 0.000000467 -0.000000203 16 6 0.000000002 -0.000000421 0.000000042 17 6 -0.000000481 -0.000001139 0.000000027 18 6 -0.000001275 -0.000000902 0.000000047 19 6 -0.000001453 0.000000037 0.000000063 20 6 -0.000001176 0.000000130 0.000000243 21 6 0.000000275 0.000000603 0.000000019 22 6 0.000000338 0.000000056 -0.000000006 23 6 0.000001214 -0.000000730 -0.000000237 24 6 0.000000556 -0.000000584 -0.000000015 25 6 0.000000107 -0.000000844 -0.000000045 26 6 0.000000560 -0.000001272 -0.000000082 27 6 0.000000247 -0.000001344 0.000000100 28 6 -0.000000524 -0.000001407 0.000000065 29 6 -0.000001043 -0.000001050 0.000000161 30 6 -0.000000652 -0.000000791 0.000000078 31 6 -0.000000784 -0.000001913 -0.000000327 32 1 0.000001202 0.000001428 -0.000000044 33 1 -0.000000659 0.000002372 0.000000153 34 1 0.000000670 -0.000000645 -0.000000073 35 1 -0.000001647 -0.000001418 0.000000093 36 1 -0.000000455 0.000000889 0.000000051 37 1 0.000001665 -0.000001044 -0.000000161 38 1 0.000001250 -0.000001264 -0.000000089 39 1 0.000000684 -0.000001764 -0.000000111 40 1 -0.000001621 -0.000001050 0.000000078 41 1 -0.000001032 -0.000000517 0.000000048 42 1 -0.000000294 0.000001900 0.000000064 43 1 0.000000708 0.000002066 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002372 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 0.000000249 RMS 0.000000066 Search for a local minimum. Step number 220 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 1.73D-11 DEPred=-4.79D-11 R=-3.61D-01 Trust test=-3.61D-01 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-8.38264373D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76575 0.23425 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 0.00000 -0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 0.00000 -0.00000 0.00000 0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 0.00000 0.00000 -0.00000 -0.00000 2.06517 R21 2.97854 0.00000 0.00000 0.00001 0.00001 2.97855 R22 2.77334 -0.00000 -0.00000 -0.00000 -0.00000 2.77333 R23 2.79125 -0.00000 -0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 -0.00000 0.00000 0.00000 2.99718 R26 2.54527 -0.00000 -0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 -0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 -0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 -0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 -0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 -0.00000 0.00000 0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 -0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27728 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 0.00000 0.00000 2.00039 A10 2.15890 0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92440 0.00000 0.00000 -0.00000 0.00000 1.92440 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 -0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 -0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 0.00000 0.00000 -0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 -0.00000 -0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 -0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95271 -0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 -0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A31 2.09809 -0.00000 0.00000 -0.00000 0.00000 2.09809 A32 2.08312 -0.00000 -0.00000 0.00000 0.00000 2.08312 A33 2.10185 0.00000 0.00000 -0.00000 0.00000 2.10185 A34 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 -0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 -0.00000 -0.00001 -0.00001 2.11885 A41 2.05895 -0.00000 -0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A43 2.10809 0.00000 0.00000 0.00000 0.00001 2.10810 A44 2.19298 -0.00000 -0.00000 0.00000 0.00000 2.19298 A45 2.02696 0.00000 0.00000 -0.00000 0.00000 2.02696 A46 2.12945 0.00000 -0.00000 0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 0.00000 -0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 -0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 0.00000 -0.00000 0.00000 1.99704 A56 2.07819 -0.00000 0.00000 -0.00000 0.00000 2.07819 A57 2.20792 0.00000 -0.00000 0.00000 -0.00000 2.20792 A58 2.11825 0.00000 -0.00000 0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 -0.00000 0.00000 0.00000 0.00000 2.07705 A61 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 -0.00000 0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 -0.00000 0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 -0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09703 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 -0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 0.00000 -0.00000 0.00000 2.09940 A73 2.10770 0.00000 -0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 -0.00000 0.00000 0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 -0.00000 0.00000 -0.00000 3.12291 D5 -0.84935 0.00000 0.00000 0.00002 0.00002 -0.84933 D6 1.68031 -0.00000 0.00000 0.00002 0.00002 1.68033 D7 2.90250 0.00000 0.00000 0.00002 0.00002 2.90252 D8 -0.00796 -0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00001 0.00001 0.00703 D11 -3.13234 -0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 -0.00000 0.00000 0.00000 -0.00074 D13 3.11802 0.00000 -0.00000 -0.00001 -0.00001 3.11801 D14 0.00550 0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 -0.00001 -0.00001 -0.00421 D17 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11982 -0.00000 0.00000 0.00001 0.00001 -3.11981 D19 0.01966 0.00000 0.00000 0.00001 0.00001 0.01967 D20 -0.84164 -0.00000 -0.00000 -0.00003 -0.00003 -0.84167 D21 -2.99529 -0.00000 -0.00000 -0.00003 -0.00003 -2.99533 D22 1.21495 -0.00000 -0.00000 -0.00003 -0.00003 1.21491 D23 2.27165 -0.00000 -0.00000 -0.00004 -0.00005 2.27160 D24 0.11799 -0.00000 -0.00000 -0.00004 -0.00005 0.11795 D25 -1.95495 -0.00000 -0.00000 -0.00004 -0.00005 -1.95500 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 0.00000 0.00001 -3.13042 D28 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 0.00000 -0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 -0.00000 -0.00000 -0.00001 1.17677 D31 -1.31005 -0.00000 -0.00000 -0.00000 -0.00001 -1.31006 D32 -2.61581 -0.00000 -0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 -0.00000 -0.00000 -0.00000 -0.00001 -2.99542 D34 0.80093 -0.00000 -0.00000 -0.00000 -0.00000 0.80093 D35 -0.50482 0.00000 -0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89806 -0.00000 -0.00000 -0.00000 -0.00001 -0.89807 D37 2.89829 -0.00000 -0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 -0.00000 -0.00000 -0.00000 -0.00000 1.59253 D39 -0.03306 -0.00000 0.00000 -0.00000 -0.00000 -0.03306 D40 -2.58384 -0.00000 0.00000 -0.00000 -0.00000 -2.58384 D41 2.44363 -0.00000 0.00000 -0.00001 -0.00000 2.44362 D42 -0.10715 -0.00000 0.00000 -0.00001 -0.00000 -0.10716 D43 0.08074 0.00000 -0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 -0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 -0.00000 0.00000 -0.00000 -2.39860 D46 0.19780 -0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87881 0.00000 0.00000 0.00001 0.00001 -2.87880 D48 0.27919 -0.00000 0.00000 0.00001 0.00001 0.27920 D49 -0.25761 0.00000 0.00000 0.00001 0.00001 -0.25760 D50 2.90039 0.00000 0.00000 0.00001 0.00001 2.90040 D51 2.30479 0.00000 0.00000 0.00001 0.00001 2.30481 D52 -0.82039 -0.00000 0.00000 0.00001 0.00001 -0.82038 D53 0.02714 0.00000 -0.00000 -0.00002 -0.00002 0.02712 D54 3.06912 0.00000 -0.00000 -0.00001 -0.00001 3.06911 D55 -2.54455 -0.00000 -0.00000 -0.00002 -0.00002 -2.54457 D56 0.49743 -0.00000 -0.00000 -0.00001 -0.00001 0.49742 D57 1.18262 -0.00000 -0.00000 -0.00002 -0.00002 1.18260 D58 -2.05858 -0.00000 -0.00000 -0.00001 -0.00001 -2.05859 D59 -0.23421 0.00000 -0.00000 -0.00001 -0.00001 -0.23421 D60 -2.57214 0.00000 -0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 0.00000 -0.00000 -0.00000 -0.05683 D63 3.12940 -0.00000 -0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 -0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 -0.00000 -0.00001 -2.84725 D68 0.46482 0.00000 -0.00000 -0.00001 -0.00001 0.46482 D69 0.48524 -0.00000 -0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 -0.00001 -0.00001 -2.48588 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00000 0.00001 2.70798 D73 2.79023 0.00000 0.00000 0.00001 0.00001 2.79025 D74 -0.24872 0.00000 0.00000 0.00000 0.00001 -0.24871 D75 -0.05477 0.00000 0.00001 -0.00001 0.00000 -0.05477 D76 3.07016 -0.00000 0.00001 -0.00001 -0.00000 3.07016 D77 1.28104 0.00000 0.00001 -0.00000 0.00001 1.28104 D78 -1.87722 -0.00000 0.00001 -0.00001 0.00000 -1.87722 D79 -2.67221 0.00000 0.00001 -0.00001 0.00000 -2.67220 D80 0.45272 -0.00000 0.00001 -0.00001 -0.00000 0.45272 D81 0.00751 0.00000 -0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 -0.00000 0.00000 0.00000 3.13898 D83 -3.12192 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95257 0.00000 0.00002 0.00001 0.00002 -2.95255 D86 0.18959 0.00000 0.00001 0.00001 0.00002 0.18961 D87 0.19956 0.00000 0.00002 0.00001 0.00002 0.19959 D88 -2.94146 0.00000 0.00001 0.00001 0.00002 -2.94144 D89 -3.13207 -0.00000 -0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 -0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12472 -0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.098015D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721817 5.243758 7.310627 2 9 0 -1.084176 8.017453 3.886608 3 9 0 3.937984 9.708414 4.055865 4 8 0 3.114095 5.633791 4.849456 5 1 0 3.284138 5.418552 3.910714 6 7 0 5.213033 7.482201 0.928335 7 7 0 4.354764 6.046529 2.436329 8 7 0 4.959646 7.083864 3.063283 9 7 0 2.065430 7.505616 8.473204 10 7 0 -0.534375 9.408726 15.376996 11 6 0 4.530786 6.334509 1.159225 12 6 0 5.460295 7.926980 2.149614 13 6 0 4.959978 7.156845 4.514391 14 6 0 3.561064 6.918539 5.052947 15 6 0 2.448745 8.030808 4.953224 16 6 0 1.090567 7.559636 4.614015 17 6 0 0.150186 8.435702 4.211110 18 6 0 0.392189 9.854514 4.357304 19 6 0 1.681696 10.263487 4.334121 20 6 0 2.691157 9.395238 4.469486 21 6 0 3.116207 7.540174 6.305735 22 6 0 2.334986 6.873591 7.367696 23 6 0 1.062606 5.467374 8.877206 24 6 0 1.343720 6.721201 9.345026 25 6 0 0.941887 7.282063 10.649760 26 6 0 0.408188 6.470601 11.658889 27 6 0 0.024737 7.012438 12.875017 28 6 0 0.177387 8.385445 13.100759 29 6 0 0.716098 9.205952 12.103678 30 6 0 1.093948 8.652882 10.890243 31 6 0 -0.216174 8.951376 14.359639 32 1 0 4.154087 5.693278 0.375753 33 1 0 5.983920 8.833294 2.413900 34 1 0 0.855412 6.507570 4.707217 35 1 0 -0.445373 10.491036 4.637772 36 1 0 3.761039 8.313030 6.711184 37 1 0 0.503670 4.675704 9.354126 38 1 0 0.298341 5.402908 11.505218 39 1 0 -0.386204 6.376954 13.651023 40 1 0 0.834964 10.268818 12.280732 41 1 0 1.511523 9.282076 10.113511 42 1 0 5.357481 8.124354 4.806933 43 1 0 5.603528 6.368712 4.913128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224068 0.000000 3 F 5.952984 5.301895 0.000000 4 O 2.854457 4.922846 4.232155 0.000000 5 H 3.745772 5.083015 4.341832 0.977998 0.000000 6 N 7.611364 6.978017 4.045148 4.816363 4.107782 7 N 5.597824 5.964053 4.025668 2.744594 1.927280 8 N 5.648845 6.170676 2.986181 2.949438 2.509727 9 N 2.566254 5.587383 5.279361 4.211292 5.163081 10 N 9.354339 11.587361 12.176198 11.763952 12.727063 11 C 6.849802 6.465193 4.486109 4.014452 3.156549 12 C 6.914618 6.771664 3.020717 4.248825 3.758902 13 C 4.686632 6.137309 2.786615 2.416453 2.488881 14 C 3.359292 4.913880 2.986577 1.375416 1.905610 15 C 3.722018 3.690444 2.416081 2.489809 2.934040 16 C 3.610191 2.338424 3.610618 2.803387 3.144937 17 C 4.718637 1.343088 3.998913 4.128311 4.360629 18 C 5.634633 2.403332 3.561582 5.046334 5.314186 19 C 5.835998 3.590959 2.340164 4.873543 5.120595 20 C 5.123132 4.060934 1.350459 3.804174 4.059297 21 C 2.868389 4.870646 3.230867 2.398969 3.203999 22 C 1.742294 5.011693 4.644787 2.913014 3.868947 23 C 1.714274 6.001470 7.035592 4.523171 5.440922 24 C 2.542552 6.113041 6.605215 4.952457 5.915561 25 C 3.989084 7.098307 7.638274 6.409276 7.373843 26 C 4.705120 8.064010 8.986037 7.374996 8.331393 27 C 6.080358 9.112148 10.017946 8.709445 9.670724 28 C 6.766173 9.307392 9.884455 9.180406 10.144520 29 C 6.299507 8.495514 8.683335 8.434125 9.384236 30 C 4.982971 7.361990 7.477394 7.048902 7.998228 31 C 8.197000 10.550356 11.135434 10.608517 11.572081 32 H 7.362777 6.720662 5.450802 4.593380 3.650786 33 H 7.418101 7.265842 2.765455 4.940107 4.603232 34 H 3.020864 2.591360 4.491315 2.425979 2.778325 35 H 6.274933 2.662880 4.490537 6.025567 6.337820 36 H 3.733388 5.616200 3.004850 3.326092 4.055622 37 H 2.445906 6.601689 8.074296 5.293798 6.157399 38 H 4.432404 8.172540 9.342229 7.230556 8.160375 39 H 6.777058 9.925835 11.039216 9.501156 10.452922 40 H 7.123179 8.900172 8.808588 9.049960 9.979015 41 H 4.920203 6.863763 6.539461 6.602159 7.519553 42 H 5.271088 6.507947 2.255731 3.352237 3.524674 43 H 4.699064 6.964014 3.829171 2.596428 2.699483 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175145 6.619203 6.149927 0.000000 10 N 15.668695 14.236183 13.682718 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402976 12 C 1.323061 2.200113 1.340256 7.189607 14.597783 13 C 3.609666 2.432576 1.452942 4.916528 12.379623 14 C 4.478743 2.870026 2.437648 3.778854 11.382426 15 C 4.913450 3.728946 3.282256 3.579527 10.929441 16 C 5.530367 4.205567 4.195343 3.980780 11.040893 17 C 6.108862 5.151356 5.126000 4.764311 11.229088 18 C 6.373871 5.821761 5.496604 5.025702 11.067558 19 C 5.639616 5.341314 4.740252 4.988497 11.295427 20 C 4.749666 4.256192 3.530708 4.471237 11.374445 21 C 5.772043 4.328661 3.757657 2.408992 9.955199 22 C 7.079473 5.392765 5.045892 1.301639 8.877444 23 C 9.190763 7.256627 7.183430 2.307229 7.767359 24 C 9.294697 7.566483 7.257185 1.377042 6.865471 25 C 10.620210 8.979684 8.586985 2.459619 5.389694 26 C 11.800621 10.040464 9.745579 3.737151 4.831699 27 C 13.033124 11.342325 10.983103 4.876845 3.509230 28 C 13.203844 11.689786 11.194421 5.074749 2.595180 29 C 12.168897 10.801828 10.209785 4.229915 3.509901 30 C 10.843292 9.428397 8.869428 2.846415 4.832565 31 C 14.561411 13.095684 12.565205 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556621 16.150031 33 H 2.150959 3.228113 2.128696 7.337061 14.521059 34 H 5.849677 4.197018 4.458629 4.079571 11.144164 35 H 7.404767 6.902269 6.580430 5.470594 10.793991 36 H 6.019959 4.874825 4.031711 2.575213 9.733829 37 H 10.052287 8.035298 8.076488 3.350152 7.730070 38 H 11.846861 9.955580 9.788751 4.091100 5.632997 39 H 13.944168 12.180120 11.881838 5.839024 3.491787 40 H 12.482374 11.275149 10.588593 4.862777 3.493093 41 H 10.065197 8.802949 8.150301 2.480570 5.648540 42 H 3.934050 3.307954 2.069108 4.966083 12.169216 43 H 4.155829 2.792445 2.085175 5.146342 12.506321 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054938 3.612945 1.517824 0.000000 15 C 4.648306 4.115877 2.694936 1.576179 0.000000 16 C 5.027088 5.030183 3.891594 2.589792 1.477062 17 C 5.737479 5.718900 4.986136 3.826821 2.449090 18 C 6.304453 5.854483 5.307239 4.375573 2.812551 19 C 5.799495 4.950671 4.520050 3.903512 2.440595 20 C 4.869304 3.899450 3.187470 2.689089 1.467799 21 C 5.471858 4.787245 2.599106 1.467585 1.586037 22 C 6.607364 6.172970 3.887437 2.619800 2.679882 23 C 8.505729 8.405345 6.089169 4.793030 4.887761 24 C 8.792852 8.376995 6.049970 4.835028 4.714241 25 C 10.190599 9.648027 7.335087 6.190037 5.939845 26 C 11.280836 10.866054 8.499034 7.333468 7.180812 27 C 12.570754 12.058854 9.709662 8.584824 8.346718 28 C 12.874729 12.167452 9.904967 8.852591 8.465646 29 C 11.940606 11.100746 8.933456 7.939704 7.450639 30 C 10.577307 9.797475 7.604986 6.570284 6.121327 31 C 14.269987 13.503940 11.266845 10.247657 9.819871 32 H 1.080236 3.137226 4.463162 4.871251 5.415301 33 H 3.151148 1.079553 2.875935 4.062153 4.426016 34 H 5.111416 5.455365 4.160072 2.758438 2.217991 35 H 7.357932 6.902335 6.352155 5.383924 3.811581 36 H 5.944014 4.883076 2.756832 2.175855 2.211829 37 H 9.280393 9.329733 7.031200 5.733944 5.865831 38 H 11.216998 10.979255 8.583637 7.387442 7.379615 39 H 13.424739 12.994866 10.614516 9.476347 9.296444 40 H 12.362273 11.380573 9.328246 8.420028 7.829773 41 H 9.898653 8.991815 6.910760 5.949474 5.391903 42 H 4.146412 2.666621 1.086123 2.177527 2.913915 43 H 3.904322 3.175803 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781831 2.387771 1.353005 0.000000 20 C 2.439715 2.728369 2.347077 1.338354 0.000000 21 C 2.639225 3.739880 4.070973 3.655341 2.644568 22 C 3.098708 4.144584 4.660774 4.595732 3.858132 23 C 4.749014 5.604992 6.334506 6.635178 6.124401 24 C 4.811395 5.542665 5.966609 6.145826 5.721621 25 C 6.043953 6.588922 6.820167 7.023069 6.761748 26 C 7.161137 7.706984 8.047624 8.346258 8.090300 27 C 8.347429 8.780929 8.986871 9.287720 9.134576 28 C 8.575586 8.889834 8.868614 9.090871 9.046414 29 C 7.677606 7.950232 7.780222 7.900429 7.887812 30 C 6.370733 6.748976 6.679497 6.776595 6.657949 31 C 9.930845 10.168224 10.061434 10.287592 10.318173 32 H 5.552595 6.185634 6.878990 6.532090 5.709932 33 H 5.514310 6.117229 6.007259 4.923600 3.922181 34 H 1.082048 2.112146 3.396917 3.863788 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478094 4.393595 4.389313 3.711924 2.709434 37 H 5.579441 6.380686 7.197272 7.603388 7.135741 38 H 7.264143 7.900874 8.421299 8.772886 8.435982 39 H 9.232936 9.676680 9.953518 10.304660 10.143018 40 H 8.135327 8.303496 7.946597 7.991596 8.076147 41 H 5.778274 6.116202 5.891902 5.864595 5.767093 42 H 4.308443 5.250511 5.277286 4.279116 2.972928 43 H 4.677028 5.874029 6.294268 5.557453 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093735 4.721153 3.028611 2.508383 1.400587 27 C 7.279502 5.973869 4.409862 3.779600 2.421906 28 C 7.451409 6.309433 5.209333 4.270314 2.794514 29 C 6.492417 5.521796 4.950470 3.765377 2.422025 30 C 5.132773 4.136954 3.768390 2.486258 1.400036 31 C 8.829587 7.727410 6.620469 5.705550 4.229765 32 H 6.297056 7.320488 9.048923 9.455297 10.881071 33 H 5.004231 6.457186 8.793355 8.604237 9.780481 34 H 2.955118 3.066147 4.302760 4.668335 5.993425 35 H 4.916761 5.316840 6.744181 6.290529 6.954567 36 H 1.085129 2.129934 4.480061 3.913371 4.952060 37 H 4.931858 3.482862 1.080094 2.211295 2.943435 38 H 6.288314 4.840446 2.737645 2.738091 2.162679 39 H 8.220293 6.865255 5.071066 4.653253 3.404501 40 H 6.953427 6.157561 5.889794 4.632796 3.404734 41 H 4.484238 3.744114 4.035087 2.678957 2.147580 42 H 2.758802 4.154202 6.486341 6.218794 7.371944 43 H 3.081955 4.118638 6.094777 6.157267 7.448091 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914074 13.229638 13.601018 12.716245 11.343642 33 H 11.051739 12.176303 12.170677 11.035426 9.787379 34 H 6.966141 8.225441 8.627728 7.874536 6.548975 35 H 8.135634 8.953986 8.743197 7.664216 6.696396 36 H 6.254273 7.324229 7.326287 6.256834 4.969247 37 H 2.922791 4.252808 5.282603 5.303613 4.304187 38 H 1.084274 2.131149 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392273 2.144589 1.083313 42 H 8.612764 9.734912 9.782081 8.715204 7.447397 43 H 8.515118 9.743150 10.027339 9.145541 7.828133 31 32 33 34 35 31 C 0.000000 32 H 15.008779 0.000000 33 H 13.459413 4.166778 0.000000 34 H 10.014476 5.505080 6.080287 0.000000 35 H 9.845698 7.895462 7.002109 4.191046 0.000000 36 H 8.644337 6.866970 4.866059 3.964623 5.170749 37 H 6.622288 9.745368 9.771665 5.007317 7.547368 38 H 4.583019 11.782024 11.258127 6.909662 8.579276 39 H 2.675573 14.046867 13.148575 9.030523 9.907970 40 H 2.676266 13.178797 11.221714 8.456095 7.752644 41 H 4.596074 10.709181 8.915591 6.111987 5.939254 42 H 11.090707 5.195540 2.573253 4.784617 6.269204 43 H 11.391912 4.810911 3.530581 4.754607 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591043 2.279952 0.000000 39 H 8.313205 4.706321 2.453945 0.000000 40 H 6.588390 6.321211 4.956457 4.302970 0.000000 41 H 4.192279 4.776096 4.296114 4.955309 2.475528 42 H 2.492067 7.491971 8.824296 10.689306 8.994975 43 H 3.226166 6.971176 8.516657 10.593761 9.603730 41 42 43 41 H 0.000000 42 H 6.655185 0.000000 43 H 7.230227 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257179 0.0643489 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7252269397 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6910832774 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000041 0.000032 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2641. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3327 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2641. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1797 1306. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001324 -0.000000164 -0.000000180 2 9 -0.000000259 -0.000001744 -0.000000048 3 9 -0.000001230 0.000001098 0.000000108 4 8 0.000001128 0.000000583 0.000000027 5 1 0.000001316 0.000000850 -0.000000125 6 7 -0.000000171 0.000002171 0.000000120 7 7 0.000000987 0.000001359 0.000000023 8 7 -0.000000051 0.000001861 -0.000000123 9 7 0.000000110 -0.000000208 0.000000016 10 7 -0.000001130 -0.000001981 -0.000000042 11 6 0.000000931 0.000001566 -0.000000030 12 6 0.000000348 0.000001955 0.000000199 13 6 0.000000192 0.000001660 0.000000038 14 6 0.000000523 0.000001131 -0.000000191 15 6 -0.000000246 0.000000022 0.000000242 16 6 0.000000024 -0.000000588 -0.000000048 17 6 -0.000000371 -0.000001006 0.000000024 18 6 -0.000001190 -0.000000845 0.000000093 19 6 -0.000001671 -0.000000379 0.000000146 20 6 -0.000000824 0.000000688 -0.000000045 21 6 -0.000000222 0.000000536 0.000000007 22 6 0.000000524 0.000000062 -0.000000012 23 6 0.000001269 -0.000000723 0.000000011 24 6 0.000000344 -0.000000557 -0.000000113 25 6 0.000000154 -0.000000894 -0.000000018 26 6 0.000000627 -0.000001186 -0.000000054 27 6 0.000000303 -0.000001501 -0.000000151 28 6 -0.000000555 -0.000001391 0.000000057 29 6 -0.000000985 -0.000001154 0.000000055 30 6 -0.000000673 -0.000000782 0.000000001 31 6 -0.000000871 -0.000001622 0.000000182 32 1 0.000001127 0.000001438 -0.000000101 33 1 -0.000000679 0.000002440 0.000000041 34 1 0.000000627 -0.000000644 -0.000000061 35 1 -0.000001641 -0.000001371 0.000000106 36 1 -0.000000381 0.000000961 0.000000044 37 1 0.000001630 -0.000001084 -0.000000134 38 1 0.000001183 -0.000001310 -0.000000158 39 1 0.000000584 -0.000001779 -0.000000061 40 1 -0.000001589 -0.000000980 0.000000119 41 1 -0.000000987 -0.000000524 0.000000060 42 1 -0.000000288 0.000001975 0.000000053 43 1 0.000000761 0.000002060 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002440 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 0.000000172 RMS 0.000000046 Search for a local minimum. Step number 221 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= -5.78D-11 DEPred=-3.10D-11 R= 1.86D+00 Trust test= 1.86D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-3.65916099D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38950846D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 -0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 0.00000 0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 0.00000 -0.00000 -0.00000 2.97854 R22 2.77333 0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 0.00000 -0.00000 -0.00000 2.99718 R26 2.54527 0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 -0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 -0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 0.00000 -0.00000 -0.00000 2.27728 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 -0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92440 -0.00000 0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 -0.00000 0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09335 A31 2.09809 -0.00000 0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 -0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00000 2.11886 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 0.00000 0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 0.00000 0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 -0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 0.00000 0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 -0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07705 0.00000 0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 -0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09703 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 0.00000 0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00001 0.00001 3.13246 D3 -0.00769 0.00000 0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12292 D5 -0.84933 -0.00000 0.00000 -0.00001 -0.00001 -0.84934 D6 1.68033 0.00000 0.00000 -0.00001 -0.00001 1.68032 D7 2.90252 -0.00000 0.00000 -0.00001 -0.00001 2.90251 D8 -0.00796 0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 0.00000 0.00000 3.11802 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01967 -0.00000 0.00000 -0.00000 -0.00000 0.01966 D20 -0.84167 -0.00000 0.00000 0.00001 0.00001 -0.84166 D21 -2.99533 -0.00000 0.00000 0.00001 0.00001 -2.99532 D22 1.21491 0.00000 0.00000 0.00001 0.00001 1.21492 D23 2.27160 0.00000 0.00000 0.00001 0.00001 2.27161 D24 0.11795 0.00000 0.00000 0.00001 0.00001 0.11796 D25 -1.95500 0.00000 0.00000 0.00001 0.00001 -1.95498 D26 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 0.00000 -0.00001 -0.00001 -3.13043 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 -0.00000 -0.00000 -3.13483 D30 1.17677 0.00000 0.00000 0.00001 0.00001 1.17678 D31 -1.31006 0.00000 0.00000 0.00001 0.00001 -1.31005 D32 -2.61582 -0.00000 0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 -0.00000 0.00000 0.00001 0.00001 -2.99542 D34 0.80093 0.00000 0.00000 0.00001 0.00001 0.80094 D35 -0.50483 -0.00000 0.00000 0.00000 0.00000 -0.50482 D36 -0.89807 0.00000 0.00000 0.00001 0.00001 -0.89806 D37 2.89829 0.00000 0.00000 0.00001 0.00001 2.89829 D38 1.59253 0.00000 0.00000 0.00000 0.00000 1.59253 D39 -0.03306 0.00000 0.00000 -0.00001 -0.00001 -0.03307 D40 -2.58384 0.00000 0.00000 -0.00000 -0.00000 -2.58384 D41 2.44362 -0.00000 0.00000 -0.00001 -0.00001 2.44362 D42 -0.10716 0.00000 0.00000 -0.00000 -0.00000 -0.10716 D43 0.08074 -0.00000 0.00000 0.00001 0.00001 0.08074 D44 2.67714 -0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 0.00001 0.00001 -2.39859 D46 0.19780 0.00000 0.00000 0.00000 0.00000 0.19781 D47 -2.87880 0.00000 0.00000 -0.00000 -0.00000 -2.87880 D48 0.27920 0.00000 0.00000 -0.00000 -0.00000 0.27920 D49 -0.25760 -0.00000 0.00000 -0.00001 -0.00001 -0.25760 D50 2.90040 -0.00000 0.00000 -0.00001 -0.00001 2.90039 D51 2.30481 -0.00000 0.00000 -0.00001 -0.00001 2.30480 D52 -0.82038 -0.00000 0.00000 -0.00001 -0.00001 -0.82039 D53 0.02712 -0.00000 0.00000 0.00001 0.00001 0.02713 D54 3.06911 -0.00000 0.00000 0.00001 0.00001 3.06912 D55 -2.54457 0.00000 0.00000 0.00001 0.00001 -2.54456 D56 0.49742 0.00000 0.00000 0.00001 0.00001 0.49742 D57 1.18260 0.00000 0.00000 0.00001 0.00001 1.18261 D58 -2.05859 0.00000 0.00000 0.00001 0.00001 -2.05859 D59 -0.23421 -0.00000 0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 -0.00000 0.00000 0.00000 0.00000 -2.57215 D61 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 0.00000 0.00000 0.00000 0.00000 -0.05683 D63 3.12939 -0.00000 0.00000 0.00000 0.00000 3.12940 D64 -0.20668 0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84725 0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46482 0.00000 0.00000 0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 0.00000 0.00000 -0.00000 -0.00000 2.70798 D73 2.79025 -0.00000 0.00000 -0.00000 -0.00000 2.79024 D74 -0.24871 0.00000 0.00000 -0.00000 -0.00000 -0.24872 D75 -0.05477 -0.00000 0.00000 -0.00003 -0.00003 -0.05480 D76 3.07016 -0.00000 0.00000 -0.00003 -0.00003 3.07013 D77 1.28104 -0.00000 0.00000 -0.00003 -0.00003 1.28101 D78 -1.87722 -0.00000 0.00000 -0.00003 -0.00003 -1.87725 D79 -2.67220 -0.00000 0.00000 -0.00003 -0.00003 -2.67223 D80 0.45272 -0.00000 0.00000 -0.00003 -0.00003 0.45269 D81 0.00751 -0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 -0.00000 0.00000 0.00000 0.00000 3.13899 D83 -3.12191 -0.00000 0.00000 -0.00000 -0.00000 -3.12192 D84 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00956 D85 -2.95255 -0.00000 0.00000 -0.00004 -0.00004 -2.95259 D86 0.18961 -0.00000 0.00000 -0.00004 -0.00004 0.18958 D87 0.19959 -0.00000 0.00000 -0.00004 -0.00004 0.19955 D88 -2.94144 -0.00000 0.00000 -0.00004 -0.00004 -2.94148 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 -0.00000 0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 -0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12472 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00166 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.376930D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721788 5.243775 7.310617 2 9 0 -1.084181 8.017407 3.886561 3 9 0 3.937959 9.708417 4.055846 4 8 0 3.114107 5.633794 4.849469 5 1 0 3.284152 5.418552 3.910727 6 7 0 5.213056 7.482205 0.928348 7 7 0 4.354775 6.046540 2.436341 8 7 0 4.959653 7.083876 3.063295 9 7 0 2.065424 7.505623 8.473207 10 7 0 -0.534329 9.408715 15.377023 11 6 0 4.530806 6.334516 1.159238 12 6 0 5.460313 7.926987 2.149628 13 6 0 4.959976 7.156863 4.514403 14 6 0 3.561062 6.918550 5.052951 15 6 0 2.448731 8.030802 4.953211 16 6 0 1.090561 7.559615 4.613990 17 6 0 0.150175 8.435670 4.211073 18 6 0 0.392161 9.854485 4.357267 19 6 0 1.681664 10.263468 4.334090 20 6 0 2.691134 9.395232 4.469465 21 6 0 3.116186 7.540188 6.305732 22 6 0 2.334970 6.873603 7.367693 23 6 0 1.062583 5.467387 8.877201 24 6 0 1.343711 6.721208 9.345027 25 6 0 0.941889 7.282066 10.649767 26 6 0 0.408145 6.470611 11.658877 27 6 0 0.024706 7.012444 12.875010 28 6 0 0.177412 8.385441 13.100777 29 6 0 0.716167 9.205941 12.103714 30 6 0 1.094005 8.652875 10.890274 31 6 0 -0.216137 8.951368 14.359662 32 1 0 4.154110 5.693284 0.375764 33 1 0 5.983938 8.833302 2.413914 34 1 0 0.855416 6.507547 4.707192 35 1 0 -0.445408 10.491000 4.637729 36 1 0 3.761006 8.313056 6.711179 37 1 0 0.503645 4.675717 9.354118 38 1 0 0.298250 5.402926 11.505187 39 1 0 -0.386272 6.376965 13.651001 40 1 0 0.835077 10.268800 12.280786 41 1 0 1.511613 9.282064 10.113556 42 1 0 5.357471 8.124376 4.806943 43 1 0 5.603530 6.368736 4.913147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224046 0.000000 3 F 5.952981 5.301892 0.000000 4 O 2.854456 4.922847 4.232154 0.000000 5 H 3.745768 5.083007 4.341827 0.977998 0.000000 6 N 7.611365 6.978013 4.045137 4.816368 4.107788 7 N 5.597823 5.964033 4.025652 2.744595 1.927282 8 N 5.648848 6.170670 2.986173 2.949439 2.509731 9 N 2.566253 5.587419 5.279372 4.211289 5.163078 10 N 9.354340 11.587441 12.176216 11.763950 12.727063 11 C 6.849801 6.465176 4.486091 4.014455 3.156554 12 C 6.914623 6.771670 3.020715 4.248830 3.758909 13 C 4.686639 6.137309 2.786615 2.416452 2.488882 14 C 3.359294 4.913881 2.986575 1.375417 1.905609 15 C 3.722006 3.690445 2.416083 2.489807 2.934033 16 C 3.610174 2.338424 3.610616 2.803387 3.144927 17 C 4.718616 1.343088 3.998911 4.128312 4.360621 18 C 5.634610 2.403332 3.561582 5.046334 5.314179 19 C 5.835978 3.590957 2.340164 4.873540 5.120587 20 C 5.123122 4.060934 1.350458 3.804173 4.059291 21 C 2.868389 4.870647 3.230869 2.398968 3.203997 22 C 1.742294 5.011702 4.644791 2.913012 3.868945 23 C 1.714274 6.001473 7.035594 4.523170 5.440920 24 C 2.542552 6.113070 6.605223 4.952456 5.915559 25 C 3.989084 7.098354 7.638286 6.409274 7.373841 26 C 4.705119 8.064025 8.986048 7.374994 8.331390 27 C 6.080357 9.112178 10.017958 8.709443 9.670721 28 C 6.766174 9.307461 9.884471 9.180405 10.144519 29 C 6.299508 8.495614 8.683352 8.434123 9.384236 30 C 4.982972 7.362085 7.477409 7.048900 7.998228 31 C 8.197001 10.550432 11.135450 10.608515 11.572080 32 H 7.362774 6.720635 5.450781 4.593384 3.650790 33 H 7.418108 7.265857 2.765466 4.940112 4.603239 34 H 3.020851 2.591360 4.491313 2.425979 2.778313 35 H 6.274905 2.662883 4.490537 6.025565 6.337813 36 H 3.733392 5.616200 3.004853 3.326092 4.055622 37 H 2.445906 6.601686 8.074297 5.293797 6.157396 38 H 4.432403 8.172520 9.342238 7.230556 8.160372 39 H 6.777057 9.925846 11.039228 9.501154 10.452918 40 H 7.123181 8.900299 8.808607 9.049958 9.979016 41 H 4.920205 6.863888 6.539478 6.602157 7.519554 42 H 5.271094 6.507951 2.255737 3.352236 3.524675 43 H 4.699077 6.964013 3.829172 2.596425 2.699484 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175147 6.619199 6.149925 0.000000 10 N 15.668697 14.236179 13.682712 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402977 12 C 1.323061 2.200114 1.340256 7.189608 14.597781 13 C 3.609666 2.432576 1.452942 4.916522 12.379610 14 C 4.478743 2.870022 2.437646 3.778854 11.382425 15 C 4.913448 3.728932 3.282252 3.579540 10.929462 16 C 5.530363 4.205549 4.195337 3.980807 11.040938 17 C 6.108858 5.151337 5.125995 4.764341 11.229149 18 C 6.373870 5.821744 5.496600 5.025726 11.067616 19 C 5.639613 5.341297 4.740247 4.988514 11.295468 20 C 4.749660 4.256175 3.530702 4.471251 11.374472 21 C 5.772043 4.328657 3.757657 2.408992 9.955198 22 C 7.079473 5.392762 5.045891 1.301639 8.877445 23 C 9.190765 7.256625 7.183431 2.307229 7.767360 24 C 9.294699 7.566480 7.257184 1.377042 6.865472 25 C 10.620212 8.979681 8.586982 2.459618 5.389694 26 C 11.800624 10.040463 9.745580 3.737154 4.831699 27 C 13.033127 11.342323 10.983103 4.876847 3.509231 28 C 13.203847 11.689782 11.194416 5.074749 2.595180 29 C 12.168898 10.801823 10.209775 4.229912 3.509901 30 C 10.843293 9.428392 8.869418 2.846411 4.832565 31 C 14.561413 13.095680 12.565199 6.476577 1.159929 32 H 2.151036 2.100246 3.131368 8.556621 16.150036 33 H 2.150959 3.228113 2.128696 7.337064 14.521057 34 H 5.849671 4.196999 4.458623 4.079601 11.144212 35 H 7.404767 6.902252 6.580427 5.470616 10.794057 36 H 6.019958 4.874822 4.031711 2.575206 9.733819 37 H 10.052289 8.035297 8.076489 3.350153 7.730074 38 H 11.846866 9.955581 9.788759 4.091105 5.632996 39 H 13.944172 12.180119 11.881841 5.839027 3.491787 40 H 12.482374 11.275143 10.588579 4.862773 3.493093 41 H 10.065198 8.802943 8.150287 2.480564 5.648540 42 H 3.934048 3.307953 2.069108 4.966077 12.169200 43 H 4.155828 2.792449 2.085175 5.146332 12.506298 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536846 0.000000 14 C 4.054936 3.612947 1.517824 0.000000 15 C 4.648296 4.115881 2.694936 1.576177 0.000000 16 C 5.027074 5.030186 3.891594 2.589793 1.477062 17 C 5.737463 5.718906 4.986136 3.826821 2.449091 18 C 6.304439 5.854492 5.307240 4.375571 2.812551 19 C 5.799480 4.950677 4.520049 3.903508 2.440594 20 C 4.869290 3.899453 3.187470 2.689087 1.467801 21 C 5.471855 4.787248 2.599108 1.467586 1.586037 22 C 6.607362 6.172973 3.887436 2.619800 2.679884 23 C 8.505729 8.405349 6.089171 4.793031 4.887760 24 C 8.792852 8.376997 6.049967 4.835029 4.714250 25 C 10.190600 9.648028 7.335079 6.190037 5.939859 26 C 11.280837 10.866059 8.499036 7.333470 7.180818 27 C 12.570754 12.058857 9.709660 8.584826 8.346728 28 C 12.874731 12.167452 9.904955 8.852590 8.465666 29 C 11.940608 11.100742 8.933436 7.939700 7.450666 30 C 10.577308 9.797471 7.604966 6.570281 6.121354 31 C 14.269989 13.503939 11.266833 10.247656 9.819892 32 H 1.080236 3.137226 4.463162 4.871248 5.415286 33 H 3.151148 1.079554 2.875935 4.062157 4.426028 34 H 5.111401 5.455366 4.160072 2.758440 2.217991 35 H 7.357919 6.902343 6.352154 5.383921 3.811579 36 H 5.944011 4.883077 2.756835 2.175855 2.211828 37 H 9.280393 9.329737 7.031203 5.733945 5.865828 38 H 11.216998 10.979265 8.583650 7.387449 7.379613 39 H 13.424739 12.994872 10.614520 9.476351 9.296450 40 H 12.362275 11.380565 9.328218 8.420022 7.829807 41 H 9.898655 8.991808 6.910731 5.949467 5.391939 42 H 4.146412 2.666620 1.086123 2.177527 2.913918 43 H 3.904324 3.175798 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781829 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338353 0.000000 21 C 2.639228 3.739880 4.070970 3.655336 2.644567 22 C 3.098717 4.144591 4.660776 4.595731 3.858134 23 C 4.749017 5.604992 6.334500 6.635172 6.124401 24 C 4.811415 5.542687 5.966625 6.145836 5.721631 25 C 6.043984 6.588959 6.820198 7.023090 6.761765 26 C 7.161149 7.706996 8.047631 8.346264 8.090309 27 C 8.347449 8.780952 8.986889 9.287733 9.134589 28 C 8.575627 8.889887 8.868663 9.090906 9.046438 29 C 7.677664 7.950311 7.780298 7.900481 7.887845 30 C 6.370790 6.749052 6.679568 6.776643 6.657980 31 C 9.930889 10.168283 10.061488 10.287630 10.318199 32 H 5.552574 6.185610 6.878969 6.532068 5.709913 33 H 5.514323 6.117245 6.007279 4.923618 3.922195 34 H 1.082048 2.112145 3.396917 3.863785 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478096 4.393593 4.389307 3.711916 2.709431 37 H 5.579440 6.380682 7.197263 7.603379 7.135739 38 H 7.264135 7.900858 8.421280 8.772875 8.435982 39 H 9.232945 9.676687 9.953522 10.304664 10.143026 40 H 8.135399 8.303597 7.946697 7.991666 8.076188 41 H 5.778351 6.116306 5.892003 5.864665 5.767134 42 H 4.308446 5.250514 5.277290 4.279119 2.972931 43 H 4.677027 5.874029 6.294268 5.557452 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889247 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093738 4.721156 3.028609 2.508383 1.400587 27 C 7.279504 5.973871 4.409861 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794515 29 C 6.492412 5.521794 4.950472 3.765377 2.422025 30 C 5.132768 4.136952 3.768393 2.486258 1.400036 31 C 8.829586 7.727411 6.620471 5.705550 4.229765 32 H 6.297052 7.320485 9.048922 9.455297 10.881072 33 H 5.004238 6.457192 8.793361 8.604242 9.780484 34 H 2.955125 3.066161 4.302769 4.668361 5.993459 35 H 4.916754 5.316838 6.744171 6.290542 6.954598 36 H 1.085129 2.129933 4.480063 3.913368 4.952054 37 H 4.931858 3.482863 1.080094 2.211295 2.943437 38 H 6.288321 4.840451 2.737640 2.738092 2.162680 39 H 8.220297 6.865258 5.071064 4.653253 3.404501 40 H 6.953420 6.157558 5.889798 4.632796 3.404733 41 H 4.484229 3.744110 4.035092 2.678957 2.147580 42 H 2.758804 4.154201 6.486343 6.218790 7.371936 43 H 3.081960 4.118638 6.094781 6.157260 7.448079 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914072 13.229638 13.601022 12.716250 11.343647 33 H 11.051747 12.176310 12.170677 11.035420 9.787373 34 H 6.966157 8.225464 8.627772 7.874596 6.549035 35 H 8.135637 8.954002 8.743252 7.664304 6.696477 36 H 6.254278 7.324230 7.326278 6.256814 4.969226 37 H 2.922786 4.252806 5.282607 5.303619 4.304194 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392273 2.144589 1.083313 42 H 8.612767 9.734911 9.782068 8.715179 7.447373 43 H 8.515120 9.743147 10.027320 9.145507 7.828100 31 32 33 34 35 31 C 0.000000 32 H 15.008783 0.000000 33 H 13.459412 4.166778 0.000000 34 H 10.014523 5.505059 6.080296 0.000000 35 H 9.845760 7.895441 7.002129 4.191046 0.000000 36 H 8.644327 6.866965 4.866063 3.964629 5.170740 37 H 6.622292 9.745367 9.771671 5.007321 7.547353 38 H 4.583019 11.782021 11.258142 6.909657 8.579248 39 H 2.675574 14.046865 13.148585 9.030535 9.907969 40 H 2.676266 13.178804 11.221702 8.456168 7.752763 41 H 4.596074 10.709188 8.915580 6.112063 5.939371 42 H 11.090692 5.195540 2.573252 4.784620 6.269206 43 H 11.391890 4.810915 3.530575 4.754606 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552095 0.000000 38 H 6.591058 2.279938 0.000000 39 H 8.313212 4.706315 2.453944 0.000000 40 H 6.588362 6.321219 4.956457 4.302971 0.000000 41 H 4.192244 4.776105 4.296115 4.955309 2.475528 42 H 2.492070 7.491974 8.824311 10.689312 8.994939 43 H 3.226173 6.971181 8.516676 10.593767 9.603684 41 42 43 41 H 0.000000 42 H 6.655148 0.000000 43 H 7.230181 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257173 0.0643487 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7248146641 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6906710099 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000019 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1972 728. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3417 2682. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001224 -0.000000385 -0.000000194 2 9 -0.000000106 -0.000001691 0.000000003 3 9 -0.000001137 0.000001164 0.000000078 4 8 0.000001316 0.000000784 -0.000000137 5 1 0.000001268 0.000000802 -0.000000050 6 7 0.000000246 0.000002029 0.000000019 7 7 0.000001039 0.000001497 -0.000000111 8 7 0.000000409 0.000001790 0.000000189 9 7 -0.000000067 -0.000000058 -0.000000006 10 7 -0.000001173 -0.000001867 0.000000114 11 6 0.000000630 0.000001620 0.000000017 12 6 -0.000000284 0.000002073 -0.000000138 13 6 0.000000315 0.000001843 -0.000000114 14 6 0.000000018 0.000000267 0.000000038 15 6 0.000000014 0.000000730 -0.000000147 16 6 -0.000000027 -0.000000453 0.000000044 17 6 -0.000000618 -0.000001198 0.000000044 18 6 -0.000001226 -0.000000908 0.000000067 19 6 -0.000001491 0.000000041 0.000000049 20 6 -0.000001174 0.000000101 0.000000322 21 6 0.000000297 0.000000681 -0.000000096 22 6 0.000000339 0.000000001 0.000000133 23 6 0.000001385 -0.000000745 -0.000000210 24 6 0.000000471 -0.000000524 -0.000000018 25 6 0.000000106 -0.000000816 -0.000000055 26 6 0.000000616 -0.000001235 -0.000000101 27 6 0.000000239 -0.000001405 0.000000049 28 6 -0.000000544 -0.000001414 0.000000003 29 6 -0.000000992 -0.000001065 0.000000065 30 6 -0.000000672 -0.000000839 0.000000053 31 6 -0.000000804 -0.000001846 -0.000000046 32 1 0.000001195 0.000001430 -0.000000051 33 1 -0.000000667 0.000002411 0.000000150 34 1 0.000000661 -0.000000675 -0.000000058 35 1 -0.000001674 -0.000001427 0.000000077 36 1 -0.000000429 0.000000877 0.000000118 37 1 0.000001638 -0.000001027 -0.000000153 38 1 0.000001245 -0.000001276 -0.000000105 39 1 0.000000656 -0.000001754 -0.000000085 40 1 -0.000001628 -0.000001022 0.000000106 41 1 -0.000001026 -0.000000528 0.000000046 42 1 -0.000000327 0.000001958 0.000000067 43 1 0.000000740 0.000002061 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002411 RMS 0.000000906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000052 Search for a local minimum. Step number 222 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= 2.55D-11 DEPred=-1.38D-11 R=-1.85D+00 Trust test=-1.85D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-4.12753836D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37408 0.62592 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 -0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 0.00000 -0.00000 0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 0.00000 -0.00000 2.49623 R11 2.53272 0.00000 0.00000 -0.00000 0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 -0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 0.00000 -0.00000 2.04135 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 0.00000 -0.00000 0.00000 2.86827 R19 2.05248 0.00000 -0.00000 0.00000 -0.00000 2.05248 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97854 0.00000 0.00000 -0.00000 0.00000 2.97854 R22 2.77334 0.00000 -0.00000 0.00000 -0.00000 2.77334 R23 2.79124 0.00000 -0.00000 0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 0.00000 -0.00000 2.77374 R25 2.99718 0.00000 0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 -0.00000 0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 0.00000 -0.00000 2.04108 R36 2.78910 0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 0.00000 -0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 0.00000 -0.00000 2.71223 R45 2.61922 0.00000 -0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 -0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 0.00000 -0.00000 2.09533 A7 2.27728 0.00000 0.00000 -0.00000 0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 0.00000 -0.00000 0.00000 2.15890 A11 2.12389 0.00000 -0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 -0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 -0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 0.00000 -0.00000 2.14411 A15 1.92439 0.00000 0.00000 -0.00000 0.00000 1.92439 A16 1.89002 0.00000 0.00000 -0.00000 0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 0.00000 -0.00000 0.00000 -0.00000 1.87555 A20 1.90564 0.00000 -0.00000 0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 -0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 0.00000 -0.00000 2.11435 A25 2.11269 -0.00000 -0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 -0.00000 0.00000 -0.00000 2.02454 A27 2.16552 0.00000 0.00000 -0.00000 0.00000 2.16552 A28 1.95272 0.00000 0.00000 -0.00000 0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A32 2.08312 -0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 -0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 0.00000 -0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 0.00000 -0.00000 2.06090 A39 2.16626 0.00000 -0.00000 0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 -0.00000 0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 -0.00000 0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 -0.00000 0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 -0.00000 0.00000 2.02696 A46 2.12946 0.00000 -0.00000 0.00000 -0.00000 2.12946 A47 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 -0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 0.00000 -0.00000 0.00000 1.99704 A56 2.07819 -0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 0.00000 -0.00000 0.00000 -0.00000 2.20792 A58 2.11825 0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 0.00000 -0.00000 2.08788 A60 2.07705 -0.00000 0.00000 -0.00000 0.00000 2.07705 A61 2.10750 0.00000 -0.00000 0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 0.00000 0.00000 -0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 -0.00000 0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 -0.00000 0.00000 2.09940 A73 2.10770 0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13246 -0.00000 -0.00000 0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12292 0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84934 0.00000 0.00001 -0.00000 0.00000 -0.84934 D6 1.68032 -0.00000 0.00001 -0.00000 0.00000 1.68032 D7 2.90251 0.00000 0.00001 -0.00000 0.00000 2.90251 D8 -0.00796 -0.00000 -0.00000 0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 0.00000 0.00000 3.13446 D10 0.00703 0.00000 0.00000 -0.00000 0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11802 -0.00000 -0.00000 0.00000 0.00000 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 0.00000 -0.00000 -0.00421 D17 3.13527 0.00000 0.00000 -0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 -0.00000 -0.00000 -0.00000 -3.11981 D19 0.01966 0.00000 0.00000 -0.00000 -0.00000 0.01966 D20 -0.84166 -0.00000 -0.00001 0.00000 -0.00000 -0.84167 D21 -2.99532 -0.00000 -0.00001 0.00000 -0.00000 -2.99532 D22 1.21492 -0.00000 -0.00001 0.00000 -0.00000 1.21492 D23 2.27161 -0.00000 -0.00001 0.00001 -0.00000 2.27161 D24 0.11796 -0.00000 -0.00001 0.00001 -0.00000 0.11796 D25 -1.95498 -0.00000 -0.00001 0.00001 -0.00000 -1.95498 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 -0.00000 0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 0.00000 -0.00000 -0.00254 D29 -3.13483 -0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17678 -0.00000 -0.00000 0.00000 -0.00000 1.17678 D31 -1.31005 -0.00000 -0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61581 0.00000 -0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 -0.00000 -0.00000 -0.00000 -0.00000 -2.99542 D34 0.80094 -0.00000 -0.00000 -0.00000 -0.00000 0.80093 D35 -0.50482 0.00000 -0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89806 -0.00000 -0.00000 0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 -0.00000 -0.00000 -0.00001 2.89829 D38 1.59253 0.00000 -0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 0.00000 0.00000 0.00000 0.00000 -0.03307 D40 -2.58384 -0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 0.00000 0.00000 0.00000 0.00000 2.44362 D42 -0.10716 -0.00000 0.00000 0.00000 0.00000 -0.10715 D43 0.08074 -0.00000 -0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 -0.00000 -0.00000 -0.00000 -0.00000 2.67714 D45 -2.39859 -0.00000 -0.00000 0.00000 -0.00000 -2.39860 D46 0.19781 -0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 -0.00000 0.00000 -0.00000 0.00000 -2.87880 D48 0.27920 -0.00000 0.00000 -0.00000 0.00000 0.27920 D49 -0.25760 0.00000 0.00000 -0.00000 0.00000 -0.25760 D50 2.90039 0.00000 0.00000 -0.00000 0.00000 2.90040 D51 2.30480 0.00000 0.00000 -0.00000 0.00000 2.30480 D52 -0.82039 0.00000 0.00000 -0.00000 0.00000 -0.82038 D53 0.02713 0.00000 -0.00000 0.00000 -0.00000 0.02713 D54 3.06912 -0.00000 -0.00000 0.00000 -0.00000 3.06911 D55 -2.54456 -0.00000 -0.00000 0.00000 -0.00000 -2.54456 D56 0.49742 -0.00000 -0.00000 0.00000 -0.00000 0.49742 D57 1.18261 0.00000 -0.00000 0.00000 -0.00000 1.18261 D58 -2.05859 -0.00000 -0.00000 0.00000 -0.00000 -2.05859 D59 -0.23421 0.00000 -0.00000 0.00000 -0.00000 -0.23421 D60 -2.57215 0.00000 -0.00000 0.00000 0.00000 -2.57215 D61 2.28111 0.00000 -0.00000 0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 -0.00000 0.00000 0.00000 -0.05683 D63 3.12940 -0.00000 -0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 0.00000 -0.00000 0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 0.00000 -0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 0.00000 -0.00000 -2.84724 D68 0.46482 -0.00000 -0.00000 0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 -0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 -0.00000 0.00000 2.70798 D73 2.79024 -0.00000 0.00000 -0.00000 0.00000 2.79024 D74 -0.24872 0.00000 0.00000 -0.00000 0.00000 -0.24872 D75 -0.05480 0.00000 0.00002 0.00000 0.00002 -0.05478 D76 3.07013 0.00000 0.00002 0.00000 0.00002 3.07015 D77 1.28101 0.00000 0.00002 -0.00000 0.00002 1.28103 D78 -1.87725 0.00000 0.00002 0.00000 0.00002 -1.87723 D79 -2.67223 0.00000 0.00002 0.00000 0.00002 -2.67221 D80 0.45269 0.00000 0.00002 0.00000 0.00002 0.45271 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D83 -3.12192 0.00000 0.00000 0.00000 0.00000 -3.12192 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95259 0.00000 0.00002 0.00000 0.00002 -2.95256 D86 0.18958 0.00000 0.00002 0.00000 0.00002 0.18960 D87 0.19955 0.00000 0.00002 0.00000 0.00002 0.19957 D88 -2.94148 0.00000 0.00002 0.00000 0.00002 -2.94145 D89 -3.13207 -0.00000 -0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 -0.00000 0.00000 0.02179 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 -0.00000 0.00000 -3.12037 D93 3.13406 0.00000 -0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14019 D99 3.12472 -0.00000 -0.00000 0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 0.00000 -0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D108 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.766895D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721809 5.243764 7.310624 2 9 0 -1.084179 8.017437 3.886596 3 9 0 3.937974 9.708413 4.055852 4 8 0 3.114100 5.633792 4.849461 5 1 0 3.284141 5.418553 3.910718 6 7 0 5.213044 7.482201 0.928339 7 7 0 4.354764 6.046536 2.436332 8 7 0 4.959648 7.083868 3.063286 9 7 0 2.065429 7.505619 8.473205 10 7 0 -0.534362 9.408722 15.377004 11 6 0 4.530791 6.334513 1.159229 12 6 0 5.460306 7.926980 2.149619 13 6 0 4.959977 7.156852 4.514394 14 6 0 3.561064 6.918543 5.052948 15 6 0 2.448740 8.030806 4.953220 16 6 0 1.090565 7.559629 4.614008 17 6 0 0.150182 8.435691 4.211100 18 6 0 0.392179 9.854504 4.357294 19 6 0 1.681684 10.263479 4.334110 20 6 0 2.691149 9.395236 4.469477 21 6 0 3.116200 7.540179 6.305734 22 6 0 2.334982 6.873595 7.367696 23 6 0 1.062600 5.467378 8.877205 24 6 0 1.343718 6.721203 9.345026 25 6 0 0.941888 7.282064 10.649762 26 6 0 0.408174 6.470605 11.658885 27 6 0 0.024726 7.012440 12.875014 28 6 0 0.177394 8.385443 13.100765 29 6 0 0.716121 9.205948 12.103690 30 6 0 1.093967 8.652880 10.890254 31 6 0 -0.216163 8.951373 14.359646 32 1 0 4.154090 5.693284 0.375756 33 1 0 5.983935 8.833292 2.413904 34 1 0 0.855413 6.507562 4.707210 35 1 0 -0.445384 10.491024 4.637762 36 1 0 3.761028 8.313039 6.711182 37 1 0 0.503663 4.675708 9.354124 38 1 0 0.298310 5.402914 11.505207 39 1 0 -0.386229 6.376958 13.651015 40 1 0 0.835002 10.268812 12.280750 41 1 0 1.511554 9.282072 10.113526 42 1 0 5.357477 8.124362 4.806935 43 1 0 5.603530 6.368722 4.913134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224059 0.000000 3 F 5.952984 5.301893 0.000000 4 O 2.854456 4.922847 4.232154 0.000000 5 H 3.745770 5.083011 4.341827 0.977998 0.000000 6 N 7.611365 6.978021 4.045140 4.816366 4.107784 7 N 5.597822 5.964043 4.025656 2.744594 1.927280 8 N 5.648846 6.170675 2.986175 2.949438 2.509728 9 N 2.566253 5.587394 5.279369 4.211291 5.163079 10 N 9.354340 11.587384 12.176210 11.763951 12.727063 11 C 6.849801 6.465188 4.486096 4.014453 3.156551 12 C 6.914621 6.771673 3.020716 4.248828 3.758906 13 C 4.686634 6.137309 2.786615 2.416452 2.488882 14 C 3.359292 4.913881 2.986576 1.375416 1.905609 15 C 3.722013 3.690445 2.416082 2.489809 2.934036 16 C 3.610184 2.338424 3.610617 2.803388 3.144932 17 C 4.718628 1.343088 3.998911 4.128312 4.360625 18 C 5.634624 2.403332 3.561582 5.046335 5.314182 19 C 5.835990 3.590957 2.340164 4.873541 5.120589 20 C 5.123129 4.060934 1.350458 3.804173 4.059292 21 C 2.868388 4.870646 3.230870 2.398969 3.203998 22 C 1.742294 5.011695 4.644791 2.913013 3.868946 23 C 1.714274 6.001469 7.035595 4.523170 5.440921 24 C 2.542552 6.113049 6.605221 4.952456 5.915559 25 C 3.989084 7.098320 7.638282 6.409275 7.373842 26 C 4.705119 8.064011 8.986045 7.374995 8.331392 27 C 6.080358 9.112154 10.017954 8.709444 9.670722 28 C 6.766173 9.307412 9.884466 9.180406 10.144519 29 C 6.299508 8.495545 8.683347 8.434124 9.384236 30 C 4.982971 7.362019 7.477404 7.048901 7.998228 31 C 8.197001 10.550378 11.135445 10.608517 11.572080 32 H 7.362775 6.720651 5.450787 4.593382 3.650787 33 H 7.418106 7.265857 2.765464 4.940110 4.603236 34 H 3.020859 2.591360 4.491314 2.425980 2.778320 35 H 6.274922 2.662882 4.490537 6.025566 6.337816 36 H 3.733390 5.616200 3.004856 3.326092 4.055622 37 H 2.445906 6.601686 8.074298 5.293797 6.157397 38 H 4.432404 8.172529 9.342235 7.230556 8.160373 39 H 6.777058 9.925834 11.039224 9.501155 10.452920 40 H 7.123180 8.900212 8.808600 9.049959 9.979015 41 H 4.920203 6.863803 6.539472 6.602158 7.519553 42 H 5.271090 6.507948 2.255734 3.352236 3.524674 43 H 4.699069 6.964014 3.829171 2.596427 2.699485 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175147 6.619200 6.149927 0.000000 10 N 15.668697 14.236181 13.682716 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402976 12 C 1.323061 2.200114 1.340256 7.189609 14.597785 13 C 3.609666 2.432576 1.452942 4.916526 12.379619 14 C 4.478744 2.870024 2.437647 3.778854 11.382427 15 C 4.913452 3.728938 3.282255 3.579531 10.929448 16 C 5.530370 4.205558 4.195341 3.980789 11.040906 17 C 6.108865 5.151347 5.125999 4.764320 11.229105 18 C 6.373875 5.821752 5.496603 5.025709 11.067575 19 C 5.639617 5.341304 4.740249 4.988503 11.295440 20 C 4.749665 4.256182 3.530705 4.471243 11.374456 21 C 5.772044 4.328658 3.757657 2.408992 9.955199 22 C 7.079474 5.392763 5.045892 1.301639 8.877445 23 C 9.190765 7.256625 7.183430 2.307229 7.767359 24 C 9.294699 7.566480 7.257185 1.377042 6.865472 25 C 10.620212 8.979682 8.586984 2.459618 5.389694 26 C 11.800623 10.040462 9.745579 3.737152 4.831700 27 C 13.033126 11.342323 10.983104 4.876845 3.509231 28 C 13.203847 11.689783 11.194419 5.074749 2.595180 29 C 12.168899 10.801825 10.209782 4.229914 3.509901 30 C 10.843294 9.428394 8.869425 2.846413 4.832565 31 C 14.561413 13.095681 12.565203 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556620 16.150032 33 H 2.150959 3.228113 2.128696 7.337066 14.521063 34 H 5.849678 4.197009 4.458627 4.079580 11.144178 35 H 7.404772 6.902260 6.580430 5.470599 10.794008 36 H 6.019960 4.874823 4.031711 2.575211 9.733826 37 H 10.052289 8.035296 8.076488 3.350152 7.730072 38 H 11.846864 9.955579 9.788754 4.091101 5.632997 39 H 13.944171 12.180119 11.881840 5.839025 3.491787 40 H 12.482375 11.275146 10.588589 4.862776 3.493093 41 H 10.065199 8.802945 8.150297 2.480568 5.648540 42 H 3.934049 3.307953 2.069108 4.966081 12.169211 43 H 4.155828 2.792448 2.085175 5.146339 12.506314 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612947 1.517824 0.000000 15 C 4.648302 4.115883 2.694935 1.576178 0.000000 16 C 5.027083 5.030189 3.891594 2.589792 1.477062 17 C 5.737474 5.718909 4.986136 3.826821 2.449091 18 C 6.304448 5.854493 5.307239 4.375572 2.812551 19 C 5.799487 4.950678 4.520049 3.903510 2.440594 20 C 4.869296 3.899455 3.187469 2.689088 1.467800 21 C 5.471857 4.787248 2.599106 1.467586 1.586037 22 C 6.607363 6.172973 3.887437 2.619800 2.679882 23 C 8.505729 8.405348 6.089169 4.793030 4.887760 24 C 8.792852 8.376997 6.049969 4.835028 4.714244 25 C 10.190599 9.648029 7.335084 6.190037 5.939850 26 C 11.280836 10.866058 8.499035 7.333469 7.180813 27 C 12.570753 12.058857 9.709662 8.584825 8.346720 28 C 12.874730 12.167455 9.904963 8.852591 8.465652 29 C 11.940606 11.100748 8.933450 7.939703 7.450648 30 C 10.577307 9.797477 7.604980 6.570283 6.121336 31 C 14.269988 13.503942 11.266842 10.247657 9.819878 32 H 1.080236 3.137226 4.463162 4.871249 5.415294 33 H 3.151148 1.079554 2.875935 4.062157 4.426027 34 H 5.111411 5.455370 4.160072 2.758439 2.217991 35 H 7.357927 6.902345 6.352154 5.383923 3.811580 36 H 5.944013 4.883078 2.756833 2.175855 2.211829 37 H 9.280393 9.329736 7.031201 5.733944 5.865830 38 H 11.216998 10.979260 8.583641 7.387445 7.379614 39 H 13.424739 12.994870 10.614518 9.476349 9.296445 40 H 12.362274 11.380573 9.328237 8.420026 7.829784 41 H 9.898653 8.991816 6.910750 5.949471 5.391915 42 H 4.146412 2.666620 1.086123 2.177527 2.913915 43 H 3.904323 3.175799 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781829 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338353 0.000000 21 C 2.639226 3.739880 4.070971 3.655338 2.644568 22 C 3.098711 4.144586 4.660774 4.595731 3.858133 23 C 4.749014 5.604991 6.334503 6.635175 6.124402 24 C 4.811400 5.542671 5.966613 6.145829 5.721625 25 C 6.043962 6.588932 6.820175 7.023076 6.761755 26 C 7.161139 7.706985 8.047624 8.346259 8.090304 27 C 8.347434 8.780934 8.986874 9.287723 9.134582 28 C 8.575599 8.889849 8.868628 9.090882 9.046423 29 C 7.677624 7.950256 7.780245 7.900447 7.887824 30 C 6.370751 6.749000 6.679518 6.776611 6.657961 31 C 9.930858 10.168241 10.061450 10.287605 10.318184 32 H 5.552586 6.185624 6.878981 6.532078 5.709921 33 H 5.514323 6.117245 6.007277 4.923615 3.922193 34 H 1.082048 2.112146 3.396917 3.863786 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478095 4.393594 4.389311 3.711921 2.709434 37 H 5.579439 6.380683 7.197267 7.603384 7.135741 38 H 7.264138 7.900865 8.421289 8.772881 8.435982 39 H 9.232937 9.676679 9.953516 10.304660 10.143021 40 H 8.135350 8.303528 7.946628 7.991620 8.076163 41 H 5.778299 6.116235 5.891934 5.864619 5.767108 42 H 4.308444 5.250512 5.277286 4.279116 2.972928 43 H 4.677028 5.874029 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093736 4.721154 3.028610 2.508383 1.400587 27 C 7.279503 5.973870 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209333 4.270314 2.794514 29 C 6.492415 5.521795 4.950471 3.765377 2.422025 30 C 5.132772 4.136954 3.768391 2.486258 1.400036 31 C 8.829587 7.727410 6.620470 5.705550 4.229765 32 H 6.297054 7.320486 9.048922 9.455296 10.881070 33 H 5.004237 6.457191 8.793359 8.604242 9.780486 34 H 2.955121 3.066152 4.302762 4.668343 5.993435 35 H 4.916757 5.316838 6.744176 6.290530 6.954574 36 H 1.085129 2.129934 4.480062 3.913370 4.952058 37 H 4.931858 3.482863 1.080094 2.211295 2.943435 38 H 6.288316 4.840448 2.737643 2.738091 2.162679 39 H 8.220294 6.865256 5.071065 4.653253 3.404501 40 H 6.953425 6.157560 5.889795 4.632796 3.404733 41 H 4.484235 3.744113 4.035088 2.678957 2.147580 42 H 2.758803 4.154201 6.486342 6.218793 7.371942 43 H 3.081957 4.118638 6.094778 6.157265 7.448088 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914072 13.229637 13.601018 12.716245 11.343643 33 H 11.051745 12.176309 12.170681 11.035429 9.787381 34 H 6.966144 8.225447 8.627741 7.874555 6.548994 35 H 8.135631 8.953987 8.743211 7.664242 6.696419 36 H 6.254275 7.324230 7.326285 6.256828 4.969240 37 H 2.922789 4.252807 5.282604 5.303615 4.304190 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612766 9.734912 9.782077 8.715197 7.447390 43 H 8.515120 9.743150 10.027334 9.145530 7.828122 31 32 33 34 35 31 C 0.000000 32 H 15.008779 0.000000 33 H 13.459417 4.166778 0.000000 34 H 10.014490 5.505072 6.080297 0.000000 35 H 9.845714 7.895453 7.002126 4.191046 0.000000 36 H 8.644335 6.866968 4.866064 3.964626 5.170744 37 H 6.622290 9.745367 9.771670 5.007317 7.547361 38 H 4.583020 11.782022 11.258135 6.909658 8.579262 39 H 2.675574 14.046865 13.148582 9.030525 9.907965 40 H 2.676266 13.178798 11.221715 8.456118 7.752679 41 H 4.596074 10.709182 8.915592 6.112011 5.939290 42 H 11.090703 5.195540 2.573252 4.784618 6.269203 43 H 11.391905 4.810914 3.530575 4.754608 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591049 2.279947 0.000000 39 H 8.313208 4.706319 2.453945 0.000000 40 H 6.588381 6.321214 4.956457 4.302970 0.000000 41 H 4.192267 4.776099 4.296114 4.955309 2.475528 42 H 2.492068 7.491972 8.824301 10.689309 8.994963 43 H 3.226168 6.971178 8.516664 10.593764 9.603715 41 42 43 41 H 0.000000 42 H 6.655173 0.000000 43 H 7.230212 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257178 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7251663909 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6910227307 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000010 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1495. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3446 1163. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1495. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2210 199. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001289 -0.000000292 -0.000000143 2 9 -0.000000283 -0.000001758 -0.000000046 3 9 -0.000001039 0.000001217 0.000000079 4 8 0.000001173 0.000000706 -0.000000069 5 1 0.000001290 0.000000746 -0.000000121 6 7 0.000000203 0.000002011 0.000000035 7 7 0.000000922 0.000001447 -0.000000043 8 7 0.000000397 0.000001822 0.000000021 9 7 0.000000089 -0.000000182 -0.000000006 10 7 -0.000001076 -0.000001991 -0.000000044 11 6 0.000000759 0.000001622 -0.000000059 12 6 -0.000000230 0.000002139 0.000000016 13 6 0.000000272 0.000001723 0.000000026 14 6 0.000000363 0.000000843 0.000000032 15 6 -0.000000297 0.000000153 0.000000060 16 6 0.000000062 -0.000000494 0.000000003 17 6 -0.000000300 -0.000001006 0.000000029 18 6 -0.000001330 -0.000000894 0.000000083 19 6 -0.000001680 -0.000000041 0.000000080 20 6 -0.000001039 0.000000245 0.000000189 21 6 0.000000071 0.000000591 -0.000000061 22 6 0.000000385 0.000000146 0.000000028 23 6 0.000001169 -0.000000747 -0.000000115 24 6 0.000000517 -0.000000515 -0.000000059 25 6 0.000000105 -0.000000892 -0.000000005 26 6 0.000000560 -0.000001217 -0.000000129 27 6 0.000000197 -0.000001697 -0.000000119 28 6 -0.000000460 -0.000001461 -0.000000136 29 6 -0.000000840 -0.000000965 -0.000000049 30 6 -0.000000614 -0.000000837 0.000000025 31 6 -0.000001012 -0.000001527 0.000000427 32 1 0.000001183 0.000001433 -0.000000051 33 1 -0.000000690 0.000002385 0.000000103 34 1 0.000000660 -0.000000606 -0.000000070 35 1 -0.000001607 -0.000001436 0.000000080 36 1 -0.000000432 0.000000922 0.000000058 37 1 0.000001639 -0.000001059 -0.000000152 38 1 0.000001138 -0.000001241 -0.000000132 39 1 0.000000552 -0.000001759 -0.000000071 40 1 -0.000001534 -0.000001003 0.000000158 41 1 -0.000000960 -0.000000531 0.000000105 42 1 -0.000000294 0.000001921 0.000000055 43 1 0.000000723 0.000002077 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002385 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000097 Search for a local minimum. Step number 223 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= -5.41D-11 DEPred=-1.77D-11 R= 3.06D+00 Trust test= 3.06D+00 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-2.43271239D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23263 0.76737 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 -0.00000 0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 0.00000 -0.00000 0.00000 2.53807 R4 2.55200 0.00000 -0.00000 0.00000 0.00000 2.55200 R5 1.84815 0.00000 -0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 0.00000 2.59916 R7 2.56054 0.00000 -0.00000 0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 -0.00000 0.00000 2.50022 R9 2.55987 0.00000 -0.00000 0.00000 0.00000 2.55987 R10 2.49623 0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53272 0.00000 -0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 -0.00000 0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 -0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97854 -0.00000 -0.00000 0.00000 0.00000 2.97855 R22 2.77334 -0.00000 0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 -0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 -0.00000 0.00000 0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58414 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 -0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 0.00000 -0.00000 0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 -0.00000 0.00000 -0.00000 0.00000 1.55417 A2 1.86615 0.00000 -0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 0.00000 -0.00000 0.00000 1.79420 A4 1.79365 0.00000 -0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 0.00000 -0.00000 0.00000 0.00000 2.27729 A8 1.94944 0.00000 0.00000 -0.00000 0.00000 1.94944 A9 2.00039 -0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 -0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 0.00000 -0.00000 2.12389 A12 1.92621 0.00000 -0.00000 0.00000 0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 0.00000 -0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 0.00000 -0.00000 0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 0.00000 1.96232 A19 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 -0.00000 0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 0.00000 -0.00000 0.00000 -0.00000 2.00804 A24 2.11435 0.00000 0.00000 -0.00000 0.00000 2.11435 A25 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 0.00000 -0.00000 0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 0.00000 -0.00000 -0.00000 -0.00000 2.09335 A31 2.09809 0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 0.00000 0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 -0.00000 0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 0.00000 0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 0.00000 -0.00000 2.02696 A46 2.12946 -0.00000 0.00000 -0.00000 0.00000 2.12946 A47 1.92664 0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 0.00000 -0.00000 0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 0.00000 0.00000 1.93177 A53 2.10238 0.00000 -0.00000 0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 -0.00000 0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 0.00000 -0.00000 0.00000 -0.00000 2.07705 A61 2.10750 0.00000 0.00000 -0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 -0.00000 0.00000 -0.00000 2.09908 A66 2.09549 -0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 -0.00000 0.00000 2.09245 A69 2.09371 0.00000 -0.00000 0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 0.00000 2.08846 A71 2.09532 -0.00000 0.00000 -0.00000 0.00000 2.09532 A72 2.09940 0.00000 -0.00000 0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 -0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 -0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 -0.00000 0.00000 3.12291 D5 -0.84934 -0.00000 -0.00000 0.00001 0.00000 -0.84933 D6 1.68032 0.00000 -0.00000 0.00000 0.00000 1.68033 D7 2.90251 0.00000 -0.00000 0.00000 0.00000 2.90251 D8 -0.00796 -0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 0.00000 -0.00000 3.13446 D10 0.00703 0.00000 -0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11802 0.00000 -0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01966 -0.00000 0.00000 0.00000 0.00000 0.01967 D20 -0.84167 -0.00000 0.00000 -0.00001 -0.00001 -0.84167 D21 -2.99532 -0.00000 0.00000 -0.00001 -0.00001 -2.99533 D22 1.21492 -0.00000 0.00000 -0.00001 -0.00001 1.21491 D23 2.27161 -0.00000 0.00000 -0.00001 -0.00001 2.27160 D24 0.11796 -0.00000 0.00000 -0.00001 -0.00001 0.11795 D25 -1.95498 -0.00000 0.00000 -0.00001 -0.00001 -1.95500 D26 -0.00365 -0.00000 -0.00000 0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 0.00000 -0.00000 -3.13042 D28 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13483 D30 1.17678 -0.00000 0.00000 -0.00000 0.00000 1.17678 D31 -1.31006 0.00000 0.00000 -0.00000 0.00000 -1.31005 D32 -2.61582 -0.00000 0.00000 -0.00000 0.00000 -2.61581 D33 -2.99542 -0.00000 0.00000 -0.00000 0.00000 -2.99542 D34 0.80093 0.00000 0.00000 0.00000 0.00000 0.80094 D35 -0.50483 -0.00000 0.00000 0.00000 0.00000 -0.50482 D36 -0.89807 -0.00000 0.00000 -0.00000 0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 -0.00000 0.00000 2.89829 D38 1.59253 -0.00000 0.00000 -0.00000 0.00000 1.59253 D39 -0.03307 0.00000 -0.00000 0.00000 -0.00000 -0.03307 D40 -2.58384 0.00000 -0.00000 -0.00000 -0.00000 -2.58385 D41 2.44362 0.00000 -0.00000 -0.00000 -0.00000 2.44362 D42 -0.10715 0.00000 -0.00000 -0.00000 -0.00001 -0.10716 D43 0.08074 -0.00000 0.00000 -0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 -0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 -0.00000 0.00000 0.19780 D47 -2.87880 0.00000 -0.00000 0.00000 0.00000 -2.87880 D48 0.27920 -0.00000 -0.00000 0.00000 0.00000 0.27920 D49 -0.25760 0.00000 -0.00000 0.00001 0.00000 -0.25760 D50 2.90040 -0.00000 -0.00000 0.00000 0.00000 2.90040 D51 2.30480 0.00000 -0.00000 0.00001 0.00000 2.30481 D52 -0.82038 0.00000 -0.00000 0.00000 0.00000 -0.82038 D53 0.02713 -0.00000 0.00000 -0.00001 -0.00001 0.02712 D54 3.06911 -0.00000 0.00000 -0.00000 -0.00000 3.06911 D55 -2.54456 -0.00000 0.00000 -0.00001 -0.00001 -2.54457 D56 0.49742 -0.00000 0.00000 -0.00001 -0.00000 0.49742 D57 1.18261 -0.00000 0.00000 -0.00001 -0.00001 1.18260 D58 -2.05859 -0.00000 0.00000 -0.00001 -0.00000 -2.05859 D59 -0.23421 -0.00000 0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57215 -0.00000 -0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 0.00000 -0.00000 -0.00000 -2.84724 D68 0.46482 -0.00000 0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 0.00000 0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 -0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 -0.00000 0.00000 0.00000 2.70798 D73 2.79024 -0.00000 -0.00000 0.00000 0.00000 2.79025 D74 -0.24872 -0.00000 -0.00000 0.00000 0.00000 -0.24871 D75 -0.05478 -0.00000 -0.00002 -0.00000 -0.00002 -0.05480 D76 3.07015 -0.00000 -0.00001 -0.00000 -0.00002 3.07013 D77 1.28103 -0.00000 -0.00002 -0.00000 -0.00002 1.28102 D78 -1.87723 -0.00000 -0.00001 -0.00000 -0.00001 -1.87724 D79 -2.67221 -0.00000 -0.00001 -0.00000 -0.00002 -2.67223 D80 0.45271 -0.00000 -0.00001 -0.00000 -0.00002 0.45270 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13899 D83 -3.12192 -0.00000 -0.00000 0.00000 -0.00000 -3.12192 D84 0.00956 -0.00000 -0.00000 0.00000 -0.00000 0.00956 D85 -2.95256 -0.00000 -0.00002 0.00000 -0.00002 -2.95258 D86 0.18960 -0.00000 -0.00002 0.00000 -0.00002 0.18958 D87 0.19957 -0.00000 -0.00002 0.00000 -0.00002 0.19956 D88 -2.94145 -0.00000 -0.00002 0.00000 -0.00002 -2.94147 D89 -3.13207 -0.00000 -0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 -0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 -0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 -0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 -0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14130 0.00000 -0.00000 0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 -0.00000 0.00149 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 0.000022 0.000004 NO Predicted change in Energy=-4.635435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721785 5.243774 7.310617 2 9 0 -1.084177 8.017414 3.886557 3 9 0 3.937966 9.708419 4.055861 4 8 0 3.114104 5.633794 4.849466 5 1 0 3.284153 5.418551 3.910726 6 7 0 5.213047 7.482205 0.928348 7 7 0 4.354782 6.046533 2.436342 8 7 0 4.959652 7.083874 3.063296 9 7 0 2.065421 7.505622 8.473206 10 7 0 -0.534325 9.408714 15.377024 11 6 0 4.530808 6.334510 1.159239 12 6 0 5.460301 7.926990 2.149627 13 6 0 4.959976 7.156860 4.514403 14 6 0 3.561061 6.918548 5.052952 15 6 0 2.448732 8.030805 4.953213 16 6 0 1.090562 7.559619 4.613991 17 6 0 0.150179 8.435676 4.211071 18 6 0 0.392168 9.854490 4.357262 19 6 0 1.681671 10.263474 4.334090 20 6 0 2.691138 9.395235 4.469471 21 6 0 3.116187 7.540186 6.305733 22 6 0 2.334968 6.873601 7.367693 23 6 0 1.062580 5.467387 8.877200 24 6 0 1.343708 6.721208 9.345026 25 6 0 0.941886 7.282066 10.649766 26 6 0 0.408153 6.470609 11.658880 27 6 0 0.024715 7.012441 12.875014 28 6 0 0.177412 8.385440 13.100777 29 6 0 0.716157 9.205942 12.103710 30 6 0 1.093994 8.652876 10.890269 31 6 0 -0.216135 8.951367 14.359663 32 1 0 4.154117 5.693274 0.375766 33 1 0 5.983919 8.833309 2.413912 34 1 0 0.855415 6.507552 4.707195 35 1 0 -0.445403 10.491007 4.637717 36 1 0 3.761009 8.313051 6.711181 37 1 0 0.503641 4.675717 9.354117 38 1 0 0.298266 5.402922 11.505193 39 1 0 -0.386254 6.376961 13.651008 40 1 0 0.835060 10.268802 12.280780 41 1 0 1.511594 9.282067 10.113548 42 1 0 5.357472 8.124373 4.806944 43 1 0 5.603530 6.368733 4.913147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224049 0.000000 3 F 5.952978 5.301894 0.000000 4 O 2.854458 4.922845 4.232155 0.000000 5 H 3.745770 5.083008 4.341832 0.977998 0.000000 6 N 7.611363 6.978000 4.045145 4.816364 4.107783 7 N 5.597825 5.964039 4.025667 2.744595 1.927282 8 N 5.648848 6.170667 2.986180 2.949438 2.509728 9 N 2.566253 5.587419 5.279363 4.211290 5.163080 10 N 9.354341 11.587445 12.176204 11.763950 12.727064 11 C 6.849800 6.465175 4.486106 4.014453 3.156551 12 C 6.914620 6.771654 3.020716 4.248826 3.758904 13 C 4.686639 6.137306 2.786614 2.416452 2.488881 14 C 3.359294 4.913880 2.986575 1.375416 1.905610 15 C 3.722008 3.690444 2.416081 2.489808 2.934037 16 C 3.610176 2.338424 3.610618 2.803386 3.144931 17 C 4.718619 1.343088 3.998913 4.128310 4.360624 18 C 5.634615 2.403332 3.561582 5.046333 5.314181 19 C 5.835983 3.590959 2.340164 4.873542 5.120591 20 C 5.123122 4.060934 1.350458 3.804173 4.059294 21 C 2.868389 4.870649 3.230864 2.398968 3.203998 22 C 1.742294 5.011703 4.644785 2.913013 3.868946 23 C 1.714274 6.001476 7.035589 4.523171 5.440922 24 C 2.542552 6.113073 6.605215 4.952457 5.915560 25 C 3.989084 7.098356 7.638276 6.409275 7.373843 26 C 4.705119 8.064035 8.986039 7.374995 8.331392 27 C 6.080358 9.112188 10.017948 8.709444 9.670723 28 C 6.766174 9.307465 9.884460 9.180405 10.144521 29 C 6.299508 8.495611 8.683341 8.434124 9.384238 30 C 4.982972 7.362080 7.477398 7.048901 7.998230 31 C 8.197001 10.550436 11.135439 10.608516 11.572082 32 H 7.362774 6.720640 5.450800 4.593382 3.650788 33 H 7.418104 7.265834 2.765454 4.940107 4.603234 34 H 3.020850 2.591360 4.491315 2.425979 2.778318 35 H 6.274914 2.662881 4.490537 6.025566 6.337815 36 H 3.733392 5.616202 3.004844 3.326092 4.055622 37 H 2.445906 6.601690 8.074292 5.293798 6.157398 38 H 4.432404 8.172535 9.342230 7.230556 8.160373 39 H 6.777058 9.925860 11.039218 9.501155 10.452920 40 H 7.123181 8.900291 8.808594 9.049959 9.979017 41 H 4.920204 6.863876 6.539467 6.602158 7.519556 42 H 5.271095 6.507948 2.255732 3.352236 3.524674 43 H 4.699078 6.964011 3.829170 2.596426 2.699482 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175144 6.619202 6.149925 0.000000 10 N 15.668694 14.236182 13.682711 7.618605 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402978 12 C 1.323061 2.200114 1.340256 7.189604 14.597777 13 C 3.609666 2.432576 1.452942 4.916523 12.379609 14 C 4.478741 2.870026 2.437647 3.778853 11.382425 15 C 4.913444 3.728940 3.282253 3.579539 10.929461 16 C 5.530357 4.205558 4.195337 3.980804 11.040937 17 C 6.108847 5.151345 5.125992 4.764341 11.229152 18 C 6.373858 5.821751 5.496597 5.025730 11.067623 19 C 5.639606 5.341307 4.740247 4.988516 11.295470 20 C 4.749659 4.256187 3.530705 4.471248 11.374468 21 C 5.772041 4.328660 3.757657 2.408992 9.955198 22 C 7.079471 5.392765 5.045891 1.301639 8.877445 23 C 9.190762 7.256627 7.183431 2.307229 7.767360 24 C 9.294696 7.566482 7.257184 1.377042 6.865472 25 C 10.620209 8.979684 8.586982 2.459618 5.389694 26 C 11.800621 10.040464 9.745579 3.737153 4.831700 27 C 13.033123 11.342325 10.983102 4.876846 3.509231 28 C 13.203844 11.689785 11.194415 5.074749 2.595180 29 C 12.168895 10.801826 10.209776 4.229913 3.509901 30 C 10.843291 9.428396 8.869420 2.846412 4.832565 31 C 14.561410 13.095683 12.565198 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556622 16.150038 33 H 2.150959 3.228113 2.128696 7.337058 14.521049 34 H 5.849666 4.197008 4.458623 4.079595 11.144208 35 H 7.404753 6.902258 6.580424 5.470625 10.794072 36 H 6.019957 4.874825 4.031711 2.575207 9.733818 37 H 10.052286 8.035298 8.076489 3.350153 7.730074 38 H 11.846862 9.955582 9.788756 4.091104 5.632997 39 H 13.944168 12.180121 11.881839 5.839026 3.491787 40 H 12.482372 11.275147 10.588581 4.862774 3.493093 41 H 10.065195 8.802947 8.150289 2.480565 5.648540 42 H 3.934049 3.307954 2.069108 4.966077 12.169199 43 H 4.155830 2.792444 2.085175 5.146333 12.506297 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054936 3.612944 1.517824 0.000000 15 C 4.648300 4.115874 2.694936 1.576179 0.000000 16 C 5.027077 5.030176 3.891593 2.589792 1.477062 17 C 5.737464 5.718891 4.986134 3.826821 2.449090 18 C 6.304439 5.854476 5.307238 4.375572 2.812551 19 C 5.799484 4.950665 4.520049 3.903511 2.440595 20 C 4.869297 3.899446 3.187470 2.689088 1.467800 21 C 5.471856 4.787244 2.599107 1.467586 1.586037 22 C 6.607363 6.172969 3.887437 2.619800 2.679884 23 C 8.505729 8.405345 6.089171 4.793031 4.887760 24 C 8.792852 8.376993 6.049967 4.835028 4.714249 25 C 10.190600 9.648024 7.335080 6.190037 5.939858 26 C 11.280837 10.866055 8.499034 7.333469 7.180818 27 C 12.570754 12.058853 9.709659 8.584825 8.346728 28 C 12.874731 12.167448 9.904956 8.852590 8.465664 29 C 11.940609 11.100738 8.933438 7.939701 7.450663 30 C 10.577309 9.797468 7.604969 6.570281 6.121350 31 C 14.269989 13.503934 11.266832 10.247655 9.819891 32 H 1.080236 3.137226 4.463162 4.871250 5.415293 33 H 3.151148 1.079554 2.875935 4.062152 4.426015 34 H 5.111404 5.455359 4.160071 2.758439 2.217991 35 H 7.357917 6.902327 6.352154 5.383924 3.811581 36 H 5.944012 4.883074 2.756834 2.175855 2.211829 37 H 9.280393 9.329734 7.031203 5.733945 5.865829 38 H 11.216998 10.979260 8.583646 7.387447 7.379615 39 H 13.424739 12.994867 10.614517 9.476349 9.296451 40 H 12.362276 11.380562 9.328222 8.420023 7.829802 41 H 9.898656 8.991805 6.910735 5.949468 5.391933 42 H 4.146412 2.666621 1.086123 2.177527 2.913918 43 H 3.904322 3.175803 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781831 2.387770 1.353005 0.000000 20 C 2.439716 2.728369 2.347077 1.338354 0.000000 21 C 2.639228 3.739882 4.070974 3.655340 2.644567 22 C 3.098716 4.144592 4.660780 4.595735 3.858133 23 C 4.749017 5.604995 6.334506 6.635176 6.124399 24 C 4.811414 5.542689 5.966630 6.145839 5.721628 25 C 6.043982 6.588961 6.820203 7.023093 6.761761 26 C 7.161151 7.707003 8.047642 8.346270 8.090307 27 C 8.347451 8.780960 8.986900 9.287739 9.134587 28 C 8.575625 8.889890 8.868669 9.090908 9.046434 29 C 7.677659 7.950308 7.780299 7.900480 7.887839 30 C 6.370784 6.749048 6.679568 6.776642 6.657974 31 C 9.930887 10.168286 10.061495 10.287633 10.318195 32 H 5.552582 6.185616 6.878974 6.532078 5.709924 33 H 5.514306 6.117223 6.007254 4.923595 3.922179 34 H 1.082048 2.112146 3.396917 3.863788 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478095 4.393596 4.389312 3.711921 2.709430 37 H 5.579440 6.380685 7.197269 7.603384 7.135738 38 H 7.264140 7.900870 8.421294 8.772883 8.435982 39 H 9.232949 9.676698 9.953536 10.304672 10.143025 40 H 8.135391 8.303590 7.946694 7.991661 8.076181 41 H 5.778340 6.116295 5.891996 5.864659 5.767126 42 H 4.308444 5.250512 5.277288 4.279119 2.972930 43 H 4.677027 5.874027 6.294268 5.557453 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093737 4.721155 3.028610 2.508383 1.400587 27 C 7.279503 5.973871 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794514 29 C 6.492413 5.521795 4.950472 3.765377 2.422025 30 C 5.132769 4.136953 3.768392 2.486258 1.400036 31 C 8.829586 7.727410 6.620471 5.705550 4.229765 32 H 6.297054 7.320486 9.048922 9.455298 10.881073 33 H 5.004231 6.457186 8.793355 8.604235 9.780478 34 H 2.955122 3.066157 4.302766 4.668357 5.993455 35 H 4.916762 5.316847 6.744182 6.290553 6.954611 36 H 1.085129 2.129933 4.480062 3.913368 4.952053 37 H 4.931858 3.482863 1.080094 2.211295 2.943436 38 H 6.288319 4.840450 2.737642 2.738092 2.162679 39 H 8.220295 6.865257 5.071065 4.653253 3.404501 40 H 6.953421 6.157559 5.889797 4.632796 3.404733 41 H 4.484230 3.744111 4.035090 2.678957 2.147580 42 H 2.758804 4.154202 6.486343 6.218791 7.371936 43 H 3.081959 4.118639 6.094781 6.157261 7.448080 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914074 13.229640 13.601024 12.716252 11.343649 33 H 11.051740 12.176302 12.170670 11.035414 9.787367 34 H 6.966156 8.225463 8.627767 7.874588 6.549026 35 H 8.135656 8.954021 8.743266 7.664312 6.696482 36 H 6.254275 7.324228 7.326277 6.256816 4.969228 37 H 2.922788 4.252807 5.282606 5.303618 4.304192 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392273 2.144589 1.083313 42 H 8.612765 9.734909 9.782068 8.715182 7.447376 43 H 8.515118 9.743144 10.027320 9.145511 7.828104 31 32 33 34 35 31 C 0.000000 32 H 15.008785 0.000000 33 H 13.459404 4.166778 0.000000 34 H 10.014518 5.505067 6.080283 0.000000 35 H 9.845775 7.895444 7.002103 4.191046 0.000000 36 H 8.644327 6.866968 4.866058 3.964627 5.170749 37 H 6.622292 9.745367 9.771666 5.007319 7.547364 38 H 4.583019 11.782021 11.258135 6.909660 8.579270 39 H 2.675574 14.046866 13.148577 9.030537 9.907991 40 H 2.676266 13.178806 11.221696 8.456157 7.752765 41 H 4.596074 10.709190 8.915574 6.112050 5.939369 42 H 11.090692 5.195541 2.573253 4.784619 6.269207 43 H 11.391890 4.810911 3.530582 4.754606 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591053 2.279942 0.000000 39 H 8.313208 4.706317 2.453945 0.000000 40 H 6.588366 6.321217 4.956457 4.302971 0.000000 41 H 4.192250 4.776103 4.296115 4.955309 2.475528 42 H 2.492070 7.491974 8.824307 10.689308 8.994943 43 H 3.226172 6.971182 8.516671 10.593762 9.603689 41 42 43 41 H 0.000000 42 H 6.655154 0.000000 43 H 7.230188 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257171 0.0643487 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7247401021 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6905964505 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3327 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2500. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3327 1225. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001309 -0.000000298 -0.000000136 2 9 -0.000000145 -0.000001706 0.000000017 3 9 -0.000001241 0.000001118 0.000000098 4 8 0.000001237 0.000000725 -0.000000087 5 1 0.000001290 0.000000834 -0.000000035 6 7 0.000000061 0.000002123 0.000000028 7 7 0.000000988 0.000001432 -0.000000044 8 7 0.000000175 0.000001788 -0.000000022 9 7 0.000000059 -0.000000124 0.000000041 10 7 -0.000001151 -0.000001935 0.000000021 11 6 0.000000797 0.000001600 0.000000078 12 6 0.000000031 0.000002018 0.000000029 13 6 0.000000246 0.000001802 -0.000000031 14 6 0.000000214 0.000000471 -0.000000101 15 6 -0.000000020 0.000000547 0.000000181 16 6 -0.000000040 -0.000000534 -0.000000033 17 6 -0.000000563 -0.000001178 -0.000000037 18 6 -0.000001179 -0.000000736 0.000000064 19 6 -0.000001522 -0.000000349 0.000000139 20 6 -0.000001026 0.000000514 0.000000024 21 6 0.000000057 0.000000672 -0.000000123 22 6 0.000000389 0.000000029 0.000000028 23 6 0.000001320 -0.000000704 -0.000000090 24 6 0.000000355 -0.000000586 -0.000000059 25 6 0.000000146 -0.000000845 -0.000000044 26 6 0.000000661 -0.000001209 -0.000000109 27 6 0.000000269 -0.000001476 -0.000000020 28 6 -0.000000531 -0.000001451 -0.000000024 29 6 -0.000000992 -0.000001056 0.000000045 30 6 -0.000000695 -0.000000865 0.000000006 31 6 -0.000000868 -0.000001685 0.000000134 32 1 0.000001145 0.000001442 -0.000000074 33 1 -0.000000660 0.000002417 0.000000106 34 1 0.000000643 -0.000000696 -0.000000068 35 1 -0.000001668 -0.000001406 0.000000130 36 1 -0.000000388 0.000000905 0.000000109 37 1 0.000001641 -0.000001050 -0.000000149 38 1 0.000001221 -0.000001294 -0.000000123 39 1 0.000000628 -0.000001764 -0.000000071 40 1 -0.000001623 -0.000000998 0.000000114 41 1 -0.000001016 -0.000000517 0.000000056 42 1 -0.000000304 0.000001961 0.000000060 43 1 0.000000751 0.000002062 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002417 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 0.000000166 RMS 0.000000040 Search for a local minimum. Step number 224 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= 1.86D-11 DEPred=-4.64D-11 R=-4.02D-01 Trust test=-4.02D-01 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-3.15690872D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75052 0.24948 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 -0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 -0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 0.00000 0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 0.00000 -0.00000 2.49623 R11 2.53272 0.00000 -0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 -0.00000 -0.00000 -0.00000 2.97854 R22 2.77333 0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 -0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99718 R26 2.54527 0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 -0.00000 0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 -0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 0.00000 -0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 0.00000 -0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 -0.00000 0.00000 0.00000 0.00000 1.92439 A16 1.89002 0.00000 -0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 -0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 -0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 -0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A31 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09809 A32 2.08312 0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 -0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00000 2.11885 A41 2.05895 -0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 0.00000 -0.00000 0.00000 -0.00000 2.12946 A47 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 0.00000 0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 -0.00000 0.00000 -0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 0.00000 -0.00000 2.24898 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 -0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07705 -0.00000 0.00000 0.00000 0.00000 2.07705 A61 2.10750 0.00000 -0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 -0.00000 0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 -0.00000 0.00000 0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 -0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 -0.00000 0.00000 2.09559 A76 3.14155 0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 0.00000 0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 0.00000 0.00000 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84933 0.00000 -0.00000 -0.00000 -0.00000 -0.84934 D6 1.68033 -0.00000 -0.00000 -0.00000 -0.00000 1.68032 D7 2.90251 -0.00000 -0.00000 -0.00000 -0.00000 2.90251 D8 -0.00796 0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 0.00000 0.00000 3.11801 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 -0.00000 -0.00000 -0.00000 -0.00000 0.01967 D20 -0.84167 0.00000 0.00000 0.00000 0.00001 -0.84167 D21 -2.99533 0.00000 0.00000 0.00000 0.00001 -2.99532 D22 1.21491 0.00000 0.00000 0.00000 0.00001 1.21492 D23 2.27160 0.00000 0.00000 0.00001 0.00001 2.27161 D24 0.11795 0.00000 0.00000 0.00001 0.00001 0.11795 D25 -1.95500 0.00000 0.00000 0.00001 0.00001 -1.95499 D26 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 -0.00000 -0.00000 -3.13043 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D30 1.17678 -0.00000 -0.00000 0.00000 -0.00000 1.17678 D31 -1.31005 -0.00000 -0.00000 -0.00000 -0.00000 -1.31005 D32 -2.61581 0.00000 -0.00000 -0.00000 -0.00000 -2.61581 D33 -2.99542 0.00000 -0.00000 -0.00000 -0.00000 -2.99542 D34 0.80094 -0.00000 -0.00000 -0.00000 -0.00000 0.80093 D35 -0.50482 0.00000 -0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89807 0.00000 -0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 -0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 0.00000 -0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 -0.00000 0.00000 -0.00000 0.00000 -0.03307 D40 -2.58385 0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 -0.00000 0.00000 0.00000 0.00000 2.44362 D42 -0.10716 0.00000 0.00000 0.00000 0.00000 -0.10716 D43 0.08074 0.00000 -0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 -0.00000 -0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 0.00000 -0.00000 -2.39860 D46 0.19780 -0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 -0.00000 -0.00000 -0.00000 -0.00000 -2.87880 D48 0.27920 -0.00000 -0.00000 -0.00000 -0.00000 0.27920 D49 -0.25760 -0.00000 -0.00000 -0.00000 -0.00000 -0.25760 D50 2.90040 -0.00000 -0.00000 -0.00000 -0.00000 2.90039 D51 2.30481 0.00000 -0.00000 -0.00000 -0.00000 2.30480 D52 -0.82038 0.00000 -0.00000 -0.00000 -0.00000 -0.82038 D53 0.02712 -0.00000 0.00000 0.00000 0.00001 0.02713 D54 3.06911 -0.00000 0.00000 0.00000 0.00000 3.06911 D55 -2.54457 0.00000 0.00000 0.00001 0.00001 -2.54456 D56 0.49742 0.00000 0.00000 0.00000 0.00000 0.49742 D57 1.18260 0.00000 0.00000 0.00001 0.00001 1.18261 D58 -2.05859 0.00000 0.00000 0.00000 0.00000 -2.05859 D59 -0.23421 0.00000 0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 0.00000 0.00000 0.00000 0.00000 -2.57215 D61 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 0.00000 0.00000 0.00000 0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D64 -0.20668 0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 -0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46482 0.00000 0.00000 0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 -0.00000 -0.00000 2.70798 D73 2.79025 -0.00000 -0.00000 -0.00000 -0.00000 2.79024 D74 -0.24871 -0.00000 -0.00000 -0.00000 -0.00000 -0.24872 D75 -0.05480 0.00000 0.00000 -0.00000 0.00000 -0.05479 D76 3.07013 0.00000 0.00000 -0.00000 0.00000 3.07013 D77 1.28102 0.00000 0.00000 -0.00000 0.00000 1.28102 D78 -1.87724 0.00000 0.00000 -0.00000 0.00000 -1.87724 D79 -2.67223 0.00000 0.00000 -0.00000 0.00000 -2.67223 D80 0.45270 0.00000 0.00000 0.00000 0.00000 0.45270 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13899 D83 -3.12192 0.00000 0.00000 -0.00000 0.00000 -3.12192 D84 0.00956 0.00000 0.00000 -0.00000 0.00000 0.00956 D85 -2.95258 0.00000 0.00000 -0.00000 0.00000 -2.95258 D86 0.18958 0.00000 0.00000 -0.00000 0.00000 0.18959 D87 0.19956 0.00000 0.00000 -0.00000 0.00000 0.19956 D88 -2.94147 0.00000 0.00000 -0.00000 0.00000 -2.94146 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 -0.00000 0.00000 0.02179 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 -0.00000 0.00000 0.00000 3.12472 D100 -0.01066 -0.00000 -0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 -0.00000 0.00000 0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 -0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.126181D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721792 5.243772 7.310618 2 9 0 -1.084180 8.017418 3.886572 3 9 0 3.937965 9.708417 4.055850 4 8 0 3.114104 5.633793 4.849465 5 1 0 3.284149 5.418553 3.910724 6 7 0 5.213051 7.482203 0.928345 7 7 0 4.354775 6.046536 2.436339 8 7 0 4.959652 7.083873 3.063293 9 7 0 2.065425 7.505621 8.473206 10 7 0 -0.534337 9.408716 15.377018 11 6 0 4.530804 6.334512 1.159236 12 6 0 5.460308 7.926986 2.149625 13 6 0 4.959976 7.156859 4.514401 14 6 0 3.561062 6.918547 5.052950 15 6 0 2.448734 8.030805 4.953214 16 6 0 1.090562 7.559621 4.613996 17 6 0 0.150178 8.435678 4.211082 18 6 0 0.392168 9.854493 4.357275 19 6 0 1.681672 10.263473 4.334097 20 6 0 2.691140 9.395234 4.469470 21 6 0 3.116191 7.540185 6.305733 22 6 0 2.334973 6.873600 7.367694 23 6 0 1.062586 5.467385 8.877201 24 6 0 1.343712 6.721207 9.345026 25 6 0 0.941887 7.282065 10.649765 26 6 0 0.408156 6.470608 11.658880 27 6 0 0.024715 7.012442 12.875013 28 6 0 0.177407 8.385441 13.100774 29 6 0 0.716150 9.205943 12.103706 30 6 0 1.093989 8.652877 10.890266 31 6 0 -0.216144 8.951369 14.359658 32 1 0 4.154108 5.693279 0.375763 33 1 0 5.983931 8.833301 2.413910 34 1 0 0.855415 6.507553 4.707198 35 1 0 -0.445399 10.491010 4.637738 36 1 0 3.761014 8.313049 6.711181 37 1 0 0.503647 4.675715 9.354118 38 1 0 0.298273 5.402921 11.505194 39 1 0 -0.386253 6.376962 13.651008 40 1 0 0.835049 10.268804 12.280774 41 1 0 1.511589 9.282067 10.113544 42 1 0 5.357472 8.124372 4.806941 43 1 0 5.603530 6.368732 4.913144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224048 0.000000 3 F 5.952982 5.301892 0.000000 4 O 2.854457 4.922847 4.232154 0.000000 5 H 3.745770 5.083009 4.341828 0.977998 0.000000 6 N 7.611364 6.978013 4.045140 4.816365 4.107785 7 N 5.597823 5.964041 4.025657 2.744594 1.927281 8 N 5.648848 6.170672 2.986176 2.949438 2.509729 9 N 2.566253 5.587411 5.279370 4.211290 5.163079 10 N 9.354340 11.587424 12.176213 11.763951 12.727064 11 C 6.849800 6.465182 4.486097 4.014454 3.156551 12 C 6.914621 6.771667 3.020715 4.248828 3.758906 13 C 4.686638 6.137308 2.786615 2.416452 2.488882 14 C 3.359293 4.913881 2.986576 1.375416 1.905609 15 C 3.722008 3.690445 2.416082 2.489808 2.934036 16 C 3.610176 2.338424 3.610617 2.803387 3.144931 17 C 4.718619 1.343088 3.998911 4.128312 4.360624 18 C 5.634614 2.403332 3.561582 5.046334 5.314182 19 C 5.835982 3.590957 2.340164 4.873541 5.120589 20 C 5.123124 4.060934 1.350458 3.804173 4.059292 21 C 2.868389 4.870647 3.230869 2.398968 3.203998 22 C 1.742294 5.011700 4.644791 2.913013 3.868946 23 C 1.714274 6.001471 7.035594 4.523170 5.440921 24 C 2.542552 6.113063 6.605222 4.952456 5.915560 25 C 3.989084 7.098343 7.638284 6.409275 7.373842 26 C 4.705119 8.064023 8.986046 7.374994 8.331391 27 C 6.080358 9.112173 10.017956 8.709444 9.670722 28 C 6.766174 9.307446 9.884468 9.180405 10.144520 29 C 6.299508 8.495591 8.683349 8.434124 9.384237 30 C 4.982972 7.362062 7.477406 7.048901 7.998229 31 C 8.197001 10.550416 11.135448 10.608516 11.572081 32 H 7.362774 6.720645 5.450788 4.593382 3.650788 33 H 7.418106 7.265851 2.765461 4.940110 4.603236 34 H 3.020852 2.591360 4.491313 2.425979 2.778317 35 H 6.274911 2.662883 4.490537 6.025566 6.337815 36 H 3.733392 5.616201 3.004854 3.326092 4.055622 37 H 2.445906 6.601684 8.074297 5.293798 6.157397 38 H 4.432404 8.172526 9.342236 7.230556 8.160373 39 H 6.777058 9.925846 11.039226 9.501155 10.452920 40 H 7.123180 8.900269 8.808603 9.049959 9.979016 41 H 4.920204 6.863857 6.539475 6.602158 7.519554 42 H 5.271094 6.507949 2.255734 3.352236 3.524674 43 H 4.699076 6.964013 3.829171 2.596427 2.699484 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175147 6.619200 6.149925 0.000000 10 N 15.668697 14.236181 13.682713 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402978 12 C 1.323061 2.200114 1.340256 7.189608 14.597782 13 C 3.609666 2.432576 1.452942 4.916524 12.379612 14 C 4.478743 2.870024 2.437647 3.778854 11.382426 15 C 4.913449 3.728938 3.282254 3.579537 10.929458 16 C 5.530364 4.205556 4.195339 3.980800 11.040928 17 C 6.108859 5.151345 5.125996 4.764335 11.229137 18 C 6.373870 5.821751 5.496602 5.025721 11.067605 19 C 5.639614 5.341304 4.740248 4.988511 11.295460 20 C 4.749662 4.256182 3.530704 4.471248 11.374467 21 C 5.772043 4.328659 3.757657 2.408992 9.955198 22 C 7.079473 5.392763 5.045892 1.301639 8.877445 23 C 9.190764 7.256626 7.183431 2.307229 7.767360 24 C 9.294698 7.566481 7.257184 1.377042 6.865472 25 C 10.620211 8.979682 8.586983 2.459618 5.389694 26 C 11.800623 10.040463 9.745580 3.737153 4.831700 27 C 13.033126 11.342323 10.983103 4.876846 3.509231 28 C 13.203846 11.689784 11.194417 5.074749 2.595180 29 C 12.168898 10.801825 10.209777 4.229913 3.509902 30 C 10.843293 9.428394 8.869421 2.846412 4.832565 31 C 14.561413 13.095682 12.565200 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556621 16.150036 33 H 2.150959 3.228113 2.128696 7.337063 14.521057 34 H 5.849672 4.197006 4.458624 4.079593 11.144201 35 H 7.404767 6.902259 6.580428 5.470612 10.794046 36 H 6.019959 4.874824 4.031711 2.575208 9.733820 37 H 10.052288 8.035297 8.076489 3.350153 7.730073 38 H 11.846864 9.955580 9.788756 4.091103 5.632997 39 H 13.944171 12.180120 11.881840 5.839026 3.491787 40 H 12.482374 11.275146 10.588583 4.862774 3.493093 41 H 10.065198 8.802946 8.150291 2.480565 5.648541 42 H 3.934049 3.307953 2.069108 4.966078 12.169203 43 H 4.155828 2.792447 2.085175 5.146334 12.506302 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054936 3.612946 1.517824 0.000000 15 C 4.648300 4.115880 2.694935 1.576178 0.000000 16 C 5.027079 5.030185 3.891594 2.589792 1.477062 17 C 5.737469 5.718903 4.986136 3.826821 2.449091 18 C 6.304445 5.854489 5.307239 4.375572 2.812551 19 C 5.799485 4.950675 4.520049 3.903509 2.440594 20 C 4.869295 3.899452 3.187470 2.689088 1.467800 21 C 5.471856 4.787247 2.599107 1.467586 1.586037 22 C 6.607363 6.172972 3.887437 2.619800 2.679883 23 C 8.505729 8.405348 6.089171 4.793031 4.887760 24 C 8.792852 8.376996 6.049967 4.835028 4.714248 25 C 10.190600 9.648027 7.335081 6.190037 5.939856 26 C 11.280837 10.866058 8.499035 7.333469 7.180816 27 C 12.570754 12.058856 9.709660 8.584826 8.346725 28 C 12.874731 12.167452 9.904958 8.852591 8.465661 29 C 11.940608 11.100743 8.933441 7.939701 7.450659 30 C 10.577309 9.797472 7.604971 6.570282 6.121347 31 C 14.269989 13.503939 11.266835 10.247656 9.819887 32 H 1.080236 3.137226 4.463162 4.871249 5.415292 33 H 3.151148 1.079554 2.875935 4.062156 4.426024 34 H 5.111406 5.455366 4.160072 2.758439 2.217991 35 H 7.357924 6.902340 6.352154 5.383922 3.811580 36 H 5.944012 4.883077 2.756833 2.175855 2.211829 37 H 9.280393 9.329736 7.031203 5.733945 5.865828 38 H 11.216998 10.979262 8.583646 7.387447 7.379614 39 H 13.424739 12.994870 10.614518 9.476350 9.296449 40 H 12.362276 11.380567 9.328225 8.420024 7.829799 41 H 9.898656 8.991810 6.910738 5.949469 5.391930 42 H 4.146412 2.666620 1.086123 2.177527 2.913916 43 H 3.904323 3.175800 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781829 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338353 0.000000 21 C 2.639227 3.739881 4.070971 3.655337 2.644568 22 C 3.098714 4.144589 4.660776 4.595732 3.858134 23 C 4.749015 5.604991 6.334501 6.635173 6.124400 24 C 4.811410 5.542682 5.966622 6.145834 5.721628 25 C 6.043976 6.588951 6.820191 7.023086 6.761761 26 C 7.161146 7.706994 8.047631 8.346264 8.090307 27 C 8.347444 8.780948 8.986887 9.287732 9.134587 28 C 8.575618 8.889876 8.868653 9.090899 9.046432 29 C 7.677650 7.950292 7.780281 7.900470 7.887837 30 C 6.370775 6.749034 6.679552 6.776632 6.657973 31 C 9.930879 10.168271 10.061478 10.287623 10.318194 32 H 5.552582 6.185619 6.878977 6.532077 5.709920 33 H 5.514318 6.117239 6.007272 4.923611 3.922190 34 H 1.082048 2.112145 3.396917 3.863786 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478096 4.393595 4.389310 3.711919 2.709432 37 H 5.579438 6.380681 7.197264 7.603380 7.135739 38 H 7.264137 7.900863 8.421286 8.772879 8.435982 39 H 9.232943 9.676687 9.953524 10.304665 10.143025 40 H 8.135382 8.303573 7.946674 7.991650 8.076179 41 H 5.778331 6.116280 5.891979 5.864648 5.767124 42 H 4.308444 5.250512 5.277287 4.279117 2.972929 43 H 4.677027 5.874029 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093737 4.721155 3.028610 2.508383 1.400587 27 C 7.279504 5.973871 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794514 29 C 6.492414 5.521795 4.950472 3.765377 2.422025 30 C 5.132770 4.136953 3.768392 2.486258 1.400036 31 C 8.829586 7.727411 6.620471 5.705550 4.229765 32 H 6.297053 7.320486 9.048922 9.455297 10.881072 33 H 5.004235 6.457190 8.793359 8.604240 9.780483 34 H 2.955123 3.066157 4.302765 4.668354 5.993450 35 H 4.916757 5.316839 6.744173 6.290540 6.954593 36 H 1.085129 2.129933 4.480062 3.913368 4.952055 37 H 4.931858 3.482863 1.080094 2.211295 2.943436 38 H 6.288319 4.840450 2.737641 2.738092 2.162679 39 H 8.220296 6.865257 5.071065 4.653253 3.404501 40 H 6.953422 6.157559 5.889797 4.632796 3.404734 41 H 4.484231 3.744111 4.035090 2.678957 2.147580 42 H 2.758803 4.154202 6.486343 6.218791 7.371938 43 H 3.081958 4.118638 6.094780 6.157262 7.448081 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453900 1.435251 2.454241 3.720514 32 H 11.914073 13.229638 13.601022 12.716250 11.343647 33 H 11.051745 12.176307 12.170676 11.035421 9.787374 34 H 6.966153 8.225459 8.627761 7.874581 6.549020 35 H 8.135639 8.954002 8.743242 7.664285 6.696459 36 H 6.254276 7.324229 7.326280 6.256819 4.969231 37 H 2.922788 4.252807 5.282606 5.303617 4.304192 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612766 9.734910 9.782070 8.715185 7.447379 43 H 8.515119 9.743146 10.027323 9.145514 7.828107 31 32 33 34 35 31 C 0.000000 32 H 15.008783 0.000000 33 H 13.459412 4.166778 0.000000 34 H 10.014512 5.505066 6.080293 0.000000 35 H 9.845749 7.895449 7.002121 4.191046 0.000000 36 H 8.644329 6.866967 4.866062 3.964627 5.170744 37 H 6.622291 9.745366 9.771669 5.007318 7.547356 38 H 4.583020 11.782021 11.258138 6.909658 8.579257 39 H 2.675574 14.046865 13.148582 9.030533 9.907973 40 H 2.676266 13.178804 11.221705 8.456149 7.752736 41 H 4.596074 10.709188 8.915582 6.112043 5.939343 42 H 11.090695 5.195540 2.573252 4.784618 6.269204 43 H 11.391894 4.810913 3.530577 4.754607 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591053 2.279942 0.000000 39 H 8.313209 4.706317 2.453945 0.000000 40 H 6.588369 6.321217 4.956457 4.302971 0.000000 41 H 4.192253 4.776102 4.296115 4.955309 2.475528 42 H 2.492069 7.491974 8.824307 10.689310 8.994947 43 H 3.226170 6.971181 8.516670 10.593764 9.603694 41 42 43 41 H 0.000000 42 H 6.655157 0.000000 43 H 7.230192 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257174 0.0643487 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7248774481 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6907337940 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000004 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2824. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2858 1712. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2824. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2427 1999. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001300 -0.000000301 -0.000000135 2 9 -0.000000200 -0.000001734 -0.000000032 3 9 -0.000001100 0.000001196 0.000000136 4 8 0.000001221 0.000000740 -0.000000088 5 1 0.000001285 0.000000765 -0.000000092 6 7 0.000000157 0.000002044 0.000000039 7 7 0.000001037 0.000001432 -0.000000073 8 7 0.000000376 0.000001813 0.000000082 9 7 0.000000018 -0.000000114 -0.000000052 10 7 -0.000001144 -0.000001900 0.000000118 11 6 0.000000735 0.000001603 -0.000000025 12 6 -0.000000253 0.000002123 -0.000000024 13 6 0.000000287 0.000001772 -0.000000028 14 6 0.000000240 0.000000613 0.000000044 15 6 -0.000000200 0.000000441 -0.000000087 16 6 0.000000066 -0.000000512 0.000000054 17 6 -0.000000473 -0.000001023 0.000000045 18 6 -0.000001286 -0.000001005 0.000000077 19 6 -0.000001523 0.000000029 0.000000063 20 6 -0.000001128 0.000000185 0.000000209 21 6 0.000000153 0.000000589 -0.000000045 22 6 0.000000379 0.000000081 0.000000041 23 6 0.000001240 -0.000000752 -0.000000163 24 6 0.000000495 -0.000000556 -0.000000039 25 6 0.000000118 -0.000000859 -0.000000029 26 6 0.000000581 -0.000001234 -0.000000056 27 6 0.000000262 -0.000001373 0.000000005 28 6 -0.000000540 -0.000001392 0.000000067 29 6 -0.000001020 -0.000001113 0.000000153 30 6 -0.000000665 -0.000000786 0.000000054 31 6 -0.000000801 -0.000001826 -0.000000180 32 1 0.000001187 0.000001429 -0.000000061 33 1 -0.000000697 0.000002410 0.000000115 34 1 0.000000653 -0.000000629 -0.000000056 35 1 -0.000001647 -0.000001408 0.000000051 36 1 -0.000000427 0.000000912 0.000000073 37 1 0.000001639 -0.000001058 -0.000000145 38 1 0.000001203 -0.000001285 -0.000000126 39 1 0.000000629 -0.000001764 -0.000000102 40 1 -0.000001587 -0.000001030 0.000000103 41 1 -0.000000997 -0.000000520 0.000000054 42 1 -0.000000305 0.000001935 0.000000061 43 1 0.000000734 0.000002062 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002410 RMS 0.000000901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000048 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= 2.27D-11 DEPred=-5.13D-12 R=-4.44D+00 Trust test=-4.44D+00 RLast= 2.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-4.23441566D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55245 0.44755 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 -0.00000 0.00000 0.00000 3.29246 R2 3.23951 0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 0.00000 0.00000 -0.00000 0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 -0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 0.00000 -0.00000 0.00000 0.00000 2.06517 R21 2.97854 -0.00000 0.00000 0.00000 0.00000 2.97855 R22 2.77334 -0.00000 -0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 -0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99718 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 -0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 0.00000 -0.00000 0.00000 2.64568 R39 2.61820 0.00000 -0.00000 0.00000 0.00000 2.61820 R40 2.04898 0.00000 -0.00000 0.00000 -0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 0.00000 -0.00000 0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 -0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 0.00000 0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 0.00000 -0.00000 2.00039 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 -0.00000 -0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 -0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 -0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 -0.00000 0.00000 -0.00000 2.00475 A23 2.00804 0.00000 -0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 -0.00000 -0.00000 2.11435 A25 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 -0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09335 -0.00000 -0.00000 0.00000 -0.00000 2.09335 A31 2.09809 0.00000 -0.00000 0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 -0.00000 -0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 -0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 -0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 0.00000 -0.00000 2.02696 A46 2.12946 0.00000 0.00000 -0.00000 -0.00000 2.12946 A47 1.92664 -0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 0.00000 -0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 0.00000 0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 0.00000 0.00000 2.07819 A57 2.20792 0.00000 0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 -0.00000 -0.00000 0.00000 0.00000 2.07705 A61 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 0.00000 -0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 0.00000 -0.00000 2.09908 A66 2.09549 -0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 0.00000 -0.00000 2.09371 A70 2.08846 0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 -0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 0.00000 0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 -0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 0.00000 -0.00000 -0.00000 3.12291 D5 -0.84934 0.00000 0.00000 0.00001 0.00001 -0.84933 D6 1.68032 -0.00000 0.00000 0.00001 0.00001 1.68033 D7 2.90251 0.00000 0.00000 0.00001 0.00001 2.90252 D8 -0.00796 -0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11801 0.00000 -0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 0.00000 -0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01967 -0.00000 0.00000 0.00000 0.00000 0.01967 D20 -0.84167 -0.00000 -0.00000 -0.00001 -0.00001 -0.84168 D21 -2.99532 -0.00000 -0.00000 -0.00001 -0.00001 -2.99533 D22 1.21492 -0.00000 -0.00000 -0.00001 -0.00001 1.21491 D23 2.27161 -0.00000 -0.00000 -0.00001 -0.00002 2.27159 D24 0.11795 -0.00000 -0.00000 -0.00001 -0.00002 0.11794 D25 -1.95499 -0.00000 -0.00000 -0.00001 -0.00002 -1.95500 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13483 -0.00000 -0.00000 -0.00000 -0.00000 -3.13483 D30 1.17678 -0.00000 0.00000 -0.00000 -0.00000 1.17677 D31 -1.31005 -0.00000 0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61581 0.00000 0.00000 -0.00000 -0.00000 -2.61581 D33 -2.99542 -0.00000 0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 -0.00000 -0.00000 0.80093 D35 -0.50483 0.00000 0.00000 -0.00000 0.00000 -0.50483 D36 -0.89807 -0.00000 0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 0.00000 0.00000 -0.00000 0.00000 1.59253 D39 -0.03307 -0.00000 -0.00000 -0.00000 -0.00000 -0.03307 D40 -2.58384 -0.00000 -0.00000 0.00000 -0.00000 -2.58384 D41 2.44362 0.00000 -0.00000 -0.00000 -0.00000 2.44362 D42 -0.10716 -0.00000 -0.00000 -0.00000 -0.00000 -0.10716 D43 0.08074 -0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 -0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 0.00000 0.00000 0.00001 0.00001 -2.87879 D48 0.27920 0.00000 0.00000 0.00000 0.00001 0.27920 D49 -0.25760 0.00000 0.00000 0.00000 0.00001 -0.25760 D50 2.90039 0.00000 0.00000 0.00000 0.00000 2.90040 D51 2.30480 0.00000 0.00000 0.00001 0.00001 2.30481 D52 -0.82038 0.00000 0.00000 0.00001 0.00001 -0.82038 D53 0.02713 -0.00000 -0.00000 -0.00001 -0.00001 0.02712 D54 3.06911 -0.00000 -0.00000 -0.00001 -0.00001 3.06911 D55 -2.54456 -0.00000 -0.00000 -0.00001 -0.00001 -2.54457 D56 0.49742 -0.00000 -0.00000 -0.00000 -0.00001 0.49742 D57 1.18261 -0.00000 -0.00000 -0.00001 -0.00001 1.18260 D58 -2.05859 -0.00000 -0.00000 -0.00001 -0.00001 -2.05860 D59 -0.23421 -0.00000 -0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57215 -0.00000 -0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 0.00000 0.00000 -0.05683 D63 3.12939 -0.00000 -0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 -0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 0.00000 -0.00000 -0.00000 -0.00000 -2.84725 D68 0.46482 -0.00000 -0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00000 0.00000 2.70798 D73 2.79024 0.00000 0.00000 0.00000 0.00001 2.79025 D74 -0.24872 0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05479 -0.00000 -0.00000 0.00000 0.00000 -0.05479 D76 3.07013 -0.00000 -0.00000 0.00000 0.00000 3.07014 D77 1.28102 -0.00000 -0.00000 0.00000 0.00000 1.28102 D78 -1.87724 -0.00000 -0.00000 0.00000 0.00000 -1.87724 D79 -2.67223 -0.00000 -0.00000 0.00000 0.00000 -2.67222 D80 0.45270 -0.00000 -0.00000 0.00000 0.00000 0.45270 D81 0.00751 0.00000 0.00000 -0.00000 0.00000 0.00751 D82 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D83 -3.12192 -0.00000 -0.00000 0.00000 0.00000 -3.12192 D84 0.00956 0.00000 -0.00000 0.00000 0.00000 0.00956 D85 -2.95258 -0.00000 -0.00000 0.00001 0.00001 -2.95257 D86 0.18959 -0.00000 -0.00000 0.00001 0.00001 0.18959 D87 0.19956 -0.00000 -0.00000 0.00001 0.00001 0.19957 D88 -2.94146 -0.00000 -0.00000 0.00001 0.00001 -2.94146 D89 -3.13207 -0.00000 -0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 -0.00000 -0.00000 0.00000 -0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 -0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 -0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12472 -0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 0.00000 -0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 -0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.638120D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721789 5.243772 7.310618 2 9 0 -1.084173 8.017424 3.886559 3 9 0 3.937974 9.708420 4.055869 4 8 0 3.114101 5.633794 4.849464 5 1 0 3.284151 5.418551 3.910724 6 7 0 5.213038 7.482204 0.928346 7 7 0 4.354784 6.046526 2.436342 8 7 0 4.959651 7.083870 3.063294 9 7 0 2.065422 7.505621 8.473206 10 7 0 -0.534330 9.408713 15.377022 11 6 0 4.530805 6.334505 1.159238 12 6 0 5.460293 7.926990 2.149624 13 6 0 4.959976 7.156857 4.514402 14 6 0 3.561061 6.918547 5.052952 15 6 0 2.448735 8.030808 4.953216 16 6 0 1.090564 7.559626 4.613995 17 6 0 0.150183 8.435684 4.211073 18 6 0 0.392175 9.854498 4.357262 19 6 0 1.681679 10.263478 4.334092 20 6 0 2.691144 9.395237 4.469475 21 6 0 3.116191 7.540184 6.305734 22 6 0 2.334970 6.873600 7.367694 23 6 0 1.062583 5.467385 8.877200 24 6 0 1.343709 6.721207 9.345026 25 6 0 0.941885 7.282065 10.649765 26 6 0 0.408163 6.470606 11.658884 27 6 0 0.024724 7.012439 12.875017 28 6 0 0.177408 8.385439 13.100775 29 6 0 0.716142 9.205943 12.103704 30 6 0 1.093980 8.652878 10.890264 31 6 0 -0.216140 8.951366 14.359661 32 1 0 4.154115 5.693267 0.375766 33 1 0 5.983906 8.833311 2.413908 34 1 0 0.855414 6.507559 4.707200 35 1 0 -0.445395 10.491016 4.637715 36 1 0 3.761015 8.313046 6.711183 37 1 0 0.503643 4.675716 9.354117 38 1 0 0.298287 5.402918 11.505200 39 1 0 -0.386236 6.376957 13.651015 40 1 0 0.835035 10.268805 12.280770 41 1 0 1.511572 9.282070 10.113539 42 1 0 5.357474 8.124368 4.806942 43 1 0 5.603529 6.368728 4.913144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224055 0.000000 3 F 5.952978 5.301896 0.000000 4 O 2.854457 4.922843 4.232155 0.000000 5 H 3.745771 5.083010 4.341834 0.977998 0.000000 6 N 7.611360 6.977991 4.045148 4.816360 4.107779 7 N 5.597825 5.964044 4.025675 2.744595 1.927281 8 N 5.648847 6.170664 2.986183 2.949437 2.509726 9 N 2.566253 5.587417 5.279360 4.211290 5.163080 10 N 9.354340 11.587439 12.176200 11.763951 12.727065 11 C 6.849799 6.465175 4.486114 4.014451 3.156548 12 C 6.914617 6.771644 3.020714 4.248823 3.758900 13 C 4.686638 6.137305 2.786614 2.416452 2.488880 14 C 3.359293 4.913879 2.986575 1.375416 1.905610 15 C 3.722010 3.690444 2.416081 2.489809 2.934040 16 C 3.610179 2.338424 3.610619 2.803386 3.144935 17 C 4.718625 1.343088 3.998913 4.128309 4.360626 18 C 5.634623 2.403332 3.561582 5.046333 5.314183 19 C 5.835989 3.590959 2.340163 4.873542 5.120593 20 C 5.123125 4.060934 1.350458 3.804174 4.059297 21 C 2.868389 4.870650 3.230862 2.398968 3.203999 22 C 1.742294 5.011704 4.644783 2.913013 3.868947 23 C 1.714274 6.001480 7.035587 4.523171 5.440922 24 C 2.542552 6.113072 6.605213 4.952457 5.915561 25 C 3.989084 7.098354 7.638273 6.409275 7.373843 26 C 4.705119 8.064040 8.986036 7.374994 8.331392 27 C 6.080358 9.112191 10.017945 8.709444 9.670723 28 C 6.766174 9.307460 9.884456 9.180406 10.144521 29 C 6.299508 8.495598 8.683337 8.434124 9.384238 30 C 4.982972 7.362067 7.477394 7.048901 7.998230 31 C 8.197001 10.550431 11.135435 10.608516 11.572082 32 H 7.362773 6.720643 5.450809 4.593380 3.650786 33 H 7.418100 7.265819 2.765445 4.940104 4.603230 34 H 3.020852 2.591360 4.491316 2.425978 2.778322 35 H 6.274924 2.662880 4.490537 6.025567 6.337818 36 H 3.733391 5.616204 3.004842 3.326092 4.055622 37 H 2.445906 6.601695 8.074291 5.293799 6.157399 38 H 4.432404 8.172548 9.342227 7.230555 8.160373 39 H 6.777058 9.925868 11.039215 9.501155 10.452920 40 H 7.123180 8.900273 8.808590 9.049960 9.979018 41 H 4.920204 6.863855 6.539463 6.602158 7.519556 42 H 5.271094 6.507946 2.255728 3.352236 3.524673 43 H 4.699076 6.964010 3.829169 2.596427 2.699480 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175142 6.619204 6.149925 0.000000 10 N 15.668693 14.236184 13.682712 7.618605 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402978 12 C 1.323061 2.200114 1.340256 7.189602 14.597776 13 C 3.609666 2.432575 1.452942 4.916524 12.379612 14 C 4.478740 2.870028 2.437647 3.778853 11.382425 15 C 4.913443 3.728948 3.282254 3.579536 10.929457 16 C 5.530353 4.205565 4.195337 3.980800 11.040931 17 C 6.108840 5.151351 5.125990 4.764340 11.229148 18 C 6.373850 5.821756 5.496596 5.025731 11.067621 19 C 5.639600 5.341313 4.740246 4.988517 11.295469 20 C 4.749657 4.256194 3.530706 4.471246 11.374465 21 C 5.772039 4.328663 3.757657 2.408992 9.955198 22 C 7.079469 5.392767 5.045891 1.301639 8.877444 23 C 9.190760 7.256628 7.183430 2.307229 7.767360 24 C 9.294694 7.566484 7.257184 1.377042 6.865472 25 C 10.620207 8.979686 8.586982 2.459618 5.389694 26 C 11.800618 10.040465 9.745578 3.737152 4.831700 27 C 13.033121 11.342326 10.983101 4.876845 3.509231 28 C 13.203842 11.689787 11.194416 5.074749 2.595180 29 C 12.168894 10.801829 10.209778 4.229914 3.509901 30 C 10.843289 9.428399 8.869422 2.846413 4.832565 31 C 14.561409 13.095685 12.565200 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556623 16.150038 33 H 2.150959 3.228113 2.128696 7.337054 14.521047 34 H 5.849663 4.197015 4.458623 4.079589 11.144200 35 H 7.404744 6.902264 6.580423 5.470629 10.794073 36 H 6.019957 4.874827 4.031711 2.575208 9.733819 37 H 10.052284 8.035299 8.076489 3.350152 7.730073 38 H 11.846859 9.955581 9.788753 4.091102 5.632997 39 H 13.944166 12.180121 11.881838 5.839025 3.491787 40 H 12.482371 11.275151 10.588585 4.862775 3.493093 41 H 10.065195 8.802951 8.150293 2.480567 5.648540 42 H 3.934050 3.307954 2.069108 4.966079 12.169202 43 H 4.155831 2.792441 2.085174 5.146335 12.506301 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536847 0.000000 14 C 4.054937 3.612942 1.517824 0.000000 15 C 4.648304 4.115870 2.694936 1.576180 0.000000 16 C 5.027080 5.030170 3.891593 2.589792 1.477062 17 C 5.737465 5.718882 4.986133 3.826821 2.449090 18 C 6.304440 5.854466 5.307237 4.375572 2.812551 19 C 5.799487 4.950657 4.520049 3.903512 2.440596 20 C 4.869302 3.899441 3.187470 2.689089 1.467800 21 C 5.471857 4.787242 2.599107 1.467585 1.586037 22 C 6.607363 6.172967 3.887437 2.619800 2.679884 23 C 8.505728 8.405343 6.089171 4.793031 4.887761 24 C 8.792852 8.376991 6.049968 4.835028 4.714247 25 C 10.190600 9.648022 7.335081 6.190036 5.939855 26 C 11.280836 10.866052 8.499033 7.333468 7.180817 27 C 12.570754 12.058850 9.709658 8.584824 8.346726 28 C 12.874731 12.167446 9.904957 8.852590 8.465660 29 C 11.940609 11.100738 8.933443 7.939702 7.450658 30 C 10.577310 9.797468 7.604973 6.570282 6.121345 31 C 14.269990 13.503933 11.266835 10.247655 9.819887 32 H 1.080236 3.137226 4.463161 4.871251 5.415299 33 H 3.151148 1.079553 2.875936 4.062149 4.426006 34 H 5.111407 5.455354 4.160071 2.758438 2.217991 35 H 7.357918 6.902316 6.352154 5.383925 3.811582 36 H 5.944014 4.883073 2.756833 2.175855 2.211829 37 H 9.280391 9.329731 7.031203 5.733945 5.865829 38 H 11.216996 10.979255 8.583642 7.387445 7.379616 39 H 13.424738 12.994864 10.614515 9.476348 9.296450 40 H 12.362278 11.380563 9.328228 8.420024 7.829796 41 H 9.898657 8.991806 6.910742 5.949470 5.391926 42 H 4.146413 2.666621 1.086123 2.177527 2.913917 43 H 3.904320 3.175805 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781831 2.387771 1.353005 0.000000 20 C 2.439716 2.728369 2.347077 1.338354 0.000000 21 C 2.639227 3.739884 4.070977 3.655343 2.644567 22 C 3.098715 4.144594 4.660784 4.595738 3.858133 23 C 4.749018 5.604999 6.334512 6.635181 6.124400 24 C 4.811411 5.542689 5.966633 6.145841 5.721627 25 C 6.043977 6.588959 6.820204 7.023094 6.761760 26 C 7.161151 7.707008 8.047649 8.346274 8.090307 27 C 8.347449 8.780962 8.986906 9.287743 9.134587 28 C 8.575620 8.889886 8.868669 9.090907 9.046431 29 C 7.677649 7.950298 7.780292 7.900475 7.887834 30 C 6.370773 6.749038 6.679561 6.776637 6.657970 31 C 9.930881 10.168282 10.061494 10.287632 10.318192 32 H 5.552588 6.185621 6.878978 6.532084 5.709931 33 H 5.514296 6.117208 6.007238 4.923580 3.922167 34 H 1.082048 2.112146 3.396917 3.863788 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478096 4.393598 4.389317 3.711925 2.709432 37 H 5.579442 6.380690 7.197275 7.603388 7.135739 38 H 7.264144 7.900880 8.421306 8.772891 8.435983 39 H 9.232950 9.676704 9.953545 10.304677 10.143025 40 H 8.135378 8.303576 7.946682 7.991653 8.076174 41 H 5.778325 6.116278 5.891982 5.864649 5.767119 42 H 4.308443 5.250510 5.277286 4.279117 2.972929 43 H 4.677026 5.874027 6.294267 5.557453 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093736 4.721154 3.028610 2.508383 1.400587 27 C 7.279503 5.973870 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794514 29 C 6.492414 5.521795 4.950471 3.765377 2.422025 30 C 5.132771 4.136953 3.768391 2.486258 1.400036 31 C 8.829586 7.727410 6.620470 5.705550 4.229765 32 H 6.297056 7.320487 9.048921 9.455298 10.881073 33 H 5.004226 6.457182 8.793351 8.604232 9.780474 34 H 2.955121 3.066154 4.302765 4.668351 5.993448 35 H 4.916766 5.316852 6.744190 6.290559 6.954614 36 H 1.085129 2.129933 4.480062 3.913368 4.952055 37 H 4.931858 3.482862 1.080094 2.211295 2.943436 38 H 6.288317 4.840448 2.737643 2.738092 2.162679 39 H 8.220294 6.865256 5.071065 4.653253 3.404501 40 H 6.953423 6.157559 5.889796 4.632796 3.404734 41 H 4.484233 3.744112 4.035089 2.678957 2.147580 42 H 2.758804 4.154202 6.486343 6.218792 7.371938 43 H 3.081958 4.118639 6.094781 6.157262 7.448082 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914074 13.229640 13.601024 12.716253 11.343649 33 H 11.051735 12.176298 12.170667 11.035413 9.787366 34 H 6.966154 8.225460 8.627759 7.874576 6.549014 35 H 8.135667 8.954030 8.743268 7.664305 6.696476 36 H 6.254274 7.324227 7.326279 6.256820 4.969233 37 H 2.922789 4.252808 5.282605 5.303616 4.304191 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392273 2.144589 1.083313 42 H 8.612764 9.734908 9.782070 8.715188 7.447382 43 H 8.515116 9.743144 10.027323 9.145517 7.828111 31 32 33 34 35 31 C 0.000000 32 H 15.008785 0.000000 33 H 13.459402 4.166778 0.000000 34 H 10.014510 5.505072 6.080275 0.000000 35 H 9.845776 7.895448 7.002086 4.191046 0.000000 36 H 8.644329 6.866970 4.866055 3.964625 5.170755 37 H 6.622291 9.745366 9.771662 5.007318 7.547373 38 H 4.583019 11.782021 11.258128 6.909662 8.579287 39 H 2.675574 14.046866 13.148572 9.030536 9.908005 40 H 2.676266 13.178807 11.221696 8.456143 7.752752 41 H 4.596074 10.709190 8.915575 6.112034 5.939354 42 H 11.090695 5.195541 2.573253 4.784617 6.269206 43 H 11.391893 4.810909 3.530586 4.754606 7.325203 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591049 2.279945 0.000000 39 H 8.313206 4.706319 2.453945 0.000000 40 H 6.588372 6.321215 4.956457 4.302970 0.000000 41 H 4.192258 4.776101 4.296115 4.955309 2.475528 42 H 2.492070 7.491974 8.824303 10.689306 8.994952 43 H 3.226170 6.971181 8.516665 10.593759 9.603699 41 42 43 41 H 0.000000 42 H 6.655163 0.000000 43 H 7.230199 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257172 0.0643487 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7247427728 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6905991224 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000012 0.000011 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2146. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1797 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2146. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2355 1833. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001329 -0.000000265 -0.000000127 2 9 -0.000000217 -0.000001728 -0.000000007 3 9 -0.000001140 0.000001145 0.000000016 4 8 0.000001180 0.000000674 -0.000000036 5 1 0.000001289 0.000000799 -0.000000108 6 7 0.000000118 0.000002020 0.000000062 7 7 0.000000803 0.000001480 -0.000000041 8 7 0.000000212 0.000001805 -0.000000025 9 7 0.000000058 -0.000000161 0.000000011 10 7 -0.000001134 -0.000001972 -0.000000036 11 6 0.000000801 0.000001648 -0.000000018 12 6 0.000000087 0.000002038 0.000000043 13 6 0.000000249 0.000001719 0.000000059 14 6 0.000000366 0.000000810 -0.000000097 15 6 -0.000000150 0.000000171 0.000000171 16 6 -0.000000002 -0.000000517 -0.000000069 17 6 -0.000000434 -0.000001086 0.000000006 18 6 -0.000001225 -0.000000768 0.000000121 19 6 -0.000001675 -0.000000289 0.000000132 20 6 -0.000000980 0.000000537 0.000000058 21 6 -0.000000030 0.000000610 -0.000000050 22 6 0.000000422 0.000000088 -0.000000001 23 6 0.000001223 -0.000000711 -0.000000077 24 6 0.000000446 -0.000000570 -0.000000059 25 6 0.000000143 -0.000000876 -0.000000012 26 6 0.000000606 -0.000001200 -0.000000106 27 6 0.000000242 -0.000001593 -0.000000111 28 6 -0.000000514 -0.000001453 -0.000000059 29 6 -0.000000924 -0.000001033 -0.000000007 30 6 -0.000000639 -0.000000841 0.000000015 31 6 -0.000000925 -0.000001581 0.000000298 32 1 0.000001141 0.000001452 -0.000000065 33 1 -0.000000644 0.000002393 0.000000092 34 1 0.000000646 -0.000000662 -0.000000075 35 1 -0.000001626 -0.000001421 0.000000143 36 1 -0.000000395 0.000000938 0.000000074 37 1 0.000001641 -0.000001066 -0.000000147 38 1 0.000001182 -0.000001277 -0.000000131 39 1 0.000000581 -0.000001768 -0.000000068 40 1 -0.000001584 -0.000000991 0.000000131 41 1 -0.000000985 -0.000000523 0.000000082 42 1 -0.000000289 0.000001955 0.000000055 43 1 0.000000748 0.000002071 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002393 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000062 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= 5.46D-12 DEPred=-8.64D-12 R=-6.32D-01 Trust test=-6.32D-01 RLast= 5.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-8.09213237D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38950851D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 0.00000 -0.00000 -0.00000 2.55199 R5 1.84815 0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 -0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 -0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 -0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 0.00000 0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 0.00000 0.00000 -0.00001 -0.00001 2.97854 R22 2.77333 0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79125 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 -0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 -0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 -0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 0.00000 -0.00000 -0.00000 2.27728 A8 1.94944 -0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92439 A16 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 0.00000 -0.00000 -0.00000 2.00804 A24 2.11435 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 0.00001 0.00001 2.02454 A27 2.16552 0.00000 0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 0.00000 -0.00000 -0.00000 1.95271 A29 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 0.00000 0.00000 -0.00000 -0.00000 2.09335 A31 2.09809 0.00000 0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 0.00000 -0.00001 -0.00001 2.04219 A38 2.06090 -0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00001 0.00001 2.11886 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 0.00000 -0.00001 -0.00001 2.10809 A44 2.19298 -0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 0.00000 0.00000 -0.00000 -0.00000 2.02696 A46 2.12946 -0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 -0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 -0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 -0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 -0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07705 0.00000 0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00001 0.00001 3.13246 D3 -0.00769 -0.00000 0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12292 D5 -0.84933 -0.00000 0.00000 -0.00003 -0.00003 -0.84935 D6 1.68033 0.00000 0.00000 -0.00002 -0.00002 1.68031 D7 2.90252 -0.00000 0.00000 -0.00002 -0.00002 2.90250 D8 -0.00796 -0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 0.00000 -0.00001 -0.00001 0.00703 D11 -3.13234 -0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 0.00001 0.00001 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00001 0.00001 -0.00421 D17 3.13527 0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 0.00000 -0.00001 -0.00001 -3.11981 D19 0.01967 0.00000 0.00000 -0.00001 -0.00001 0.01966 D20 -0.84168 0.00000 0.00000 0.00004 0.00004 -0.84164 D21 -2.99533 0.00000 0.00000 0.00004 0.00004 -2.99530 D22 1.21491 0.00000 0.00000 0.00004 0.00004 1.21495 D23 2.27159 0.00000 0.00000 0.00005 0.00005 2.27164 D24 0.11794 0.00000 0.00000 0.00005 0.00005 0.11799 D25 -1.95500 0.00000 0.00000 0.00005 0.00005 -1.95495 D26 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 0.00000 -0.00001 -0.00001 -3.13043 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17677 0.00000 0.00000 0.00001 0.00001 1.17678 D31 -1.31006 0.00000 0.00000 0.00001 0.00001 -1.31005 D32 -2.61581 -0.00000 0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 0.00000 0.00000 0.00001 0.00001 -2.99542 D34 0.80093 0.00000 0.00000 0.00000 0.00000 0.80094 D35 -0.50483 -0.00000 0.00000 0.00000 0.00000 -0.50482 D36 -0.89807 0.00000 0.00000 0.00001 0.00001 -0.89806 D37 2.89829 0.00000 0.00000 0.00000 0.00000 2.89829 D38 1.59253 -0.00000 0.00000 0.00000 0.00000 1.59253 D39 -0.03307 0.00000 0.00000 0.00000 0.00000 -0.03307 D40 -2.58384 0.00000 0.00000 -0.00000 -0.00000 -2.58384 D41 2.44362 0.00000 0.00000 0.00000 0.00000 2.44362 D42 -0.10716 0.00000 0.00000 0.00000 0.00000 -0.10716 D43 0.08074 -0.00000 0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 0.00000 0.00000 0.00000 -2.39859 D46 0.19780 0.00000 0.00000 0.00000 0.00000 0.19781 D47 -2.87879 -0.00000 0.00000 -0.00002 -0.00002 -2.87881 D48 0.27920 -0.00000 0.00000 -0.00001 -0.00001 0.27919 D49 -0.25760 -0.00000 0.00000 -0.00002 -0.00002 -0.25761 D50 2.90040 -0.00000 0.00000 -0.00001 -0.00001 2.90039 D51 2.30481 -0.00000 0.00000 -0.00002 -0.00002 2.30479 D52 -0.82038 -0.00000 0.00000 -0.00002 -0.00002 -0.82040 D53 0.02712 0.00000 0.00000 0.00003 0.00003 0.02715 D54 3.06911 -0.00000 0.00000 0.00002 0.00002 3.06913 D55 -2.54457 0.00000 0.00000 0.00003 0.00003 -2.54455 D56 0.49742 0.00000 0.00000 0.00002 0.00002 0.49743 D57 1.18260 0.00000 0.00000 0.00003 0.00003 1.18263 D58 -2.05860 0.00000 0.00000 0.00002 0.00002 -2.05857 D59 -0.23421 -0.00000 0.00000 0.00001 0.00001 -0.23420 D60 -2.57215 -0.00000 0.00000 0.00001 0.00001 -2.57214 D61 2.28111 -0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12940 D64 -0.20668 -0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84725 0.00000 0.00000 0.00001 0.00001 -2.84724 D68 0.46482 0.00000 0.00000 0.00001 0.00001 0.46483 D69 0.48524 0.00000 0.00000 0.00001 0.00001 0.48525 D70 -2.48588 0.00000 0.00000 0.00001 0.00001 -2.48587 D71 -0.25182 -0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 0.00000 -0.00001 -0.00001 2.70798 D73 2.79025 -0.00000 0.00000 -0.00002 -0.00002 2.79023 D74 -0.24871 -0.00000 0.00000 -0.00001 -0.00001 -0.24872 D75 -0.05479 0.00000 0.00000 -0.00002 -0.00002 -0.05481 D76 3.07014 0.00000 0.00000 -0.00001 -0.00001 3.07012 D77 1.28102 -0.00000 0.00000 -0.00002 -0.00002 1.28100 D78 -1.87724 0.00000 0.00000 -0.00002 -0.00002 -1.87725 D79 -2.67222 -0.00000 0.00000 -0.00002 -0.00002 -2.67224 D80 0.45270 0.00000 0.00000 -0.00001 -0.00001 0.45269 D81 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13898 D83 -3.12192 0.00000 0.00000 -0.00000 -0.00000 -3.12192 D84 0.00956 -0.00000 0.00000 -0.00000 -0.00000 0.00955 D85 -2.95257 -0.00000 0.00000 -0.00004 -0.00004 -2.95261 D86 0.18959 -0.00000 0.00000 -0.00004 -0.00004 0.18956 D87 0.19957 -0.00000 0.00000 -0.00004 -0.00004 0.19953 D88 -2.94146 -0.00000 0.00000 -0.00004 -0.00004 -2.94149 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 0.00000 -0.00000 -0.00000 -3.12038 D93 3.13406 -0.00000 0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12472 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13399 D104 -0.00437 -0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00166 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 0.00000 0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.891799D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721786 5.243778 7.310615 2 9 0 -1.084191 8.017386 3.886577 3 9 0 3.937939 9.708413 4.055816 4 8 0 3.114117 5.633791 4.849471 5 1 0 3.284152 5.418555 3.910727 6 7 0 5.213079 7.482207 0.928349 7 7 0 4.354762 6.046559 2.436338 8 7 0 4.959655 7.083883 3.063295 9 7 0 2.065428 7.505623 8.473207 10 7 0 -0.534330 9.408720 15.377021 11 6 0 4.530807 6.334530 1.159235 12 6 0 5.460339 7.926984 2.149630 13 6 0 4.959977 7.156870 4.514403 14 6 0 3.561063 6.918551 5.052950 15 6 0 2.448728 8.030796 4.953207 16 6 0 1.090558 7.559602 4.613990 17 6 0 0.150165 8.435654 4.211083 18 6 0 0.392146 9.854470 4.357281 19 6 0 1.681647 10.263456 4.334093 20 6 0 2.691123 9.395226 4.469455 21 6 0 3.116184 7.540190 6.305730 22 6 0 2.334971 6.873604 7.367693 23 6 0 1.062583 5.467389 8.877199 24 6 0 1.343713 6.721209 9.345027 25 6 0 0.941892 7.282067 10.649767 26 6 0 0.408124 6.470617 11.658868 27 6 0 0.024684 7.012451 12.875001 28 6 0 0.177414 8.385444 13.100776 29 6 0 0.716193 9.205939 12.103722 30 6 0 1.094031 8.652872 10.890282 31 6 0 -0.216137 8.951373 14.359660 32 1 0 4.154102 5.693305 0.375760 33 1 0 5.983979 8.833289 2.413918 34 1 0 0.855419 6.507532 4.707189 35 1 0 -0.445423 10.490981 4.637755 36 1 0 3.761000 8.313062 6.711175 37 1 0 0.503644 4.675719 9.354116 38 1 0 0.298209 5.402935 11.505171 39 1 0 -0.386313 6.376976 13.650985 40 1 0 0.835121 10.268795 12.280801 41 1 0 1.511657 9.282058 10.113571 42 1 0 5.357466 8.124386 4.806942 43 1 0 5.603535 6.368748 4.913148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224026 0.000000 3 F 5.952984 5.301887 0.000000 4 O 2.854457 4.922853 4.232152 0.000000 5 H 3.745768 5.083004 4.341816 0.977998 0.000000 6 N 7.611374 6.978047 4.045123 4.816376 4.107797 7 N 5.597821 5.964022 4.025621 2.744593 1.927283 8 N 5.648851 6.170681 2.986161 2.949442 2.509735 9 N 2.566253 5.587413 5.279387 4.211290 5.163077 10 N 9.354341 11.587427 12.176234 11.763951 12.727062 11 C 6.849804 6.465183 4.486062 4.014460 3.156559 12 C 6.914632 6.771707 3.020717 4.248839 3.758918 13 C 4.686642 6.137314 2.786616 2.416452 2.488886 14 C 3.359295 4.913883 2.986576 1.375417 1.905608 15 C 3.722001 3.690446 2.416084 2.489806 2.934025 16 C 3.610163 2.338424 3.610613 2.803389 3.144920 17 C 4.718598 1.343088 3.998907 4.128315 4.360617 18 C 5.634591 2.403333 3.561582 5.046336 5.314175 19 C 5.835963 3.590955 2.340164 4.873539 5.120579 20 C 5.123117 4.060934 1.350457 3.804172 4.059283 21 C 2.868389 4.870643 3.230879 2.398969 3.203996 22 C 1.742294 5.011694 4.644801 2.913013 3.868944 23 C 1.714274 6.001453 7.035602 4.523171 5.440919 24 C 2.542552 6.113057 6.605236 4.952456 5.915558 25 C 3.989084 7.098341 7.638301 6.409275 7.373840 26 C 4.705119 8.063995 8.986062 7.374996 8.331390 27 C 6.080357 9.112150 10.017974 8.709445 9.670721 28 C 6.766174 9.307448 9.884488 9.180406 10.144519 29 C 6.299509 8.495618 8.683370 8.434123 9.384235 30 C 4.982972 7.362091 7.477426 7.048900 7.998226 31 C 8.197002 10.550418 11.135468 10.608517 11.572080 32 H 7.362775 6.720633 5.450746 4.593387 3.650794 33 H 7.418122 7.265910 2.765493 4.940123 4.603250 34 H 3.020844 2.591360 4.491309 2.425981 2.778304 35 H 6.274880 2.662886 4.490538 6.025565 6.337808 36 H 3.733394 5.616196 3.004870 3.326093 4.055622 37 H 2.445906 6.601662 8.074303 5.293798 6.157395 38 H 4.432403 8.172476 9.342252 7.230558 8.160373 39 H 6.777057 9.925807 11.039243 9.501156 10.452919 40 H 7.123181 8.900314 8.808625 9.049958 9.979013 41 H 4.920205 6.863911 6.539496 6.602156 7.519552 42 H 5.271097 6.507954 2.255745 3.352237 3.524678 43 H 4.699084 6.964017 3.829176 2.596425 2.699491 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175154 6.619193 6.149924 0.000000 10 N 15.668703 14.236173 13.682711 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402976 12 C 1.323061 2.200114 1.340256 7.189617 14.597789 13 C 3.609665 2.432577 1.452942 4.916521 12.379608 14 C 4.478749 2.870015 2.437647 3.778854 11.382426 15 C 4.913458 3.728913 3.282251 3.579543 10.929465 16 C 5.530382 4.205532 4.195340 3.980809 11.040939 17 C 6.108887 5.151324 5.126003 4.764336 11.229138 18 C 6.373900 5.821730 5.496607 5.025715 11.067598 19 C 5.639632 5.341277 4.740248 4.988507 11.295458 20 C 4.749667 4.256153 3.530699 4.471255 11.374476 21 C 5.772049 4.328650 3.757657 2.408992 9.955198 22 C 7.079481 5.392756 5.045892 1.301639 8.877445 23 C 9.190774 7.256623 7.183433 2.307229 7.767361 24 C 9.294706 7.566476 7.257184 1.377042 6.865472 25 C 10.620219 8.979676 8.586982 2.459618 5.389695 26 C 11.800633 10.040460 9.745584 3.737155 4.831700 27 C 13.033135 11.342320 10.983106 4.876848 3.509231 28 C 13.203853 11.689776 11.194415 5.074749 2.595181 29 C 12.168903 10.801814 10.209771 4.229911 3.509902 30 C 10.843298 9.428383 8.869414 2.846409 4.832565 31 C 14.561420 13.095674 12.565198 6.476578 1.159929 32 H 2.151036 2.100246 3.131368 8.556618 16.150032 33 H 2.150959 3.228113 2.128696 7.337079 14.521071 34 H 5.849686 4.196983 4.458624 4.079608 11.144218 35 H 7.404799 6.902239 6.580434 5.470597 10.794027 36 H 6.019961 4.874816 4.031710 2.575205 9.733817 37 H 10.052298 8.035295 8.076492 3.350153 7.730075 38 H 11.846876 9.955582 9.788766 4.091108 5.632997 39 H 13.944181 12.180118 11.881846 5.839029 3.491787 40 H 12.482377 11.275132 10.588572 4.862771 3.493094 41 H 10.065201 8.802932 8.150279 2.480560 5.648541 42 H 3.934047 3.307952 2.069108 4.966073 12.169196 43 H 4.155823 2.792460 2.085176 5.146329 12.506296 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481032 2.536846 0.000000 14 C 4.054935 3.612955 1.517824 0.000000 15 C 4.648289 4.115898 2.694934 1.576175 0.000000 16 C 5.027071 5.030211 3.891596 2.589793 1.477064 17 C 5.737466 5.718941 4.986139 3.826822 2.449091 18 C 6.304441 5.854528 5.307242 4.375570 2.812551 19 C 5.799473 4.950706 4.520048 3.903505 2.440591 20 C 4.869277 3.899472 3.187469 2.689085 1.467802 21 C 5.471853 4.787257 2.599107 1.467587 1.586036 22 C 6.607362 6.172982 3.887436 2.619801 2.679884 23 C 8.505732 8.405358 6.089173 4.793033 4.887757 24 C 8.792853 8.377006 6.049966 4.835030 4.714250 25 C 10.190600 9.648036 7.335078 6.190038 5.939861 26 C 11.280839 10.866070 8.499041 7.333473 7.180816 27 C 12.570755 12.058868 9.709664 8.584829 8.346726 28 C 12.874730 12.167460 9.904954 8.852591 8.465668 29 C 11.940605 11.100747 8.933429 7.939699 7.450672 30 C 10.577306 9.797476 7.604959 6.570279 6.121360 31 C 14.269988 13.503947 11.266831 10.247656 9.819895 32 H 1.080236 3.137227 4.463163 4.871245 5.415273 33 H 3.151148 1.079554 2.875934 4.062170 4.426058 34 H 5.111397 5.455386 4.160073 2.758442 2.217992 35 H 7.357923 6.902381 6.352154 5.383918 3.811578 36 H 5.944008 4.883083 2.756834 2.175856 2.211829 37 H 9.280397 9.329746 7.031205 5.733947 5.865824 38 H 11.217002 10.979278 8.583660 7.387454 7.379608 39 H 13.424741 12.994884 10.614527 9.476354 9.296446 40 H 12.362271 11.380568 9.328207 8.420019 7.829815 41 H 9.898652 8.991810 6.910717 5.949463 5.391949 42 H 4.146410 2.666619 1.086123 2.177526 2.913917 43 H 3.904328 3.175789 1.092841 2.119792 3.566065 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781826 2.387766 1.353004 0.000000 20 C 2.439716 2.728370 2.347080 1.338353 0.000000 21 C 2.639228 3.739876 4.070962 3.655328 2.644568 22 C 3.098716 4.144583 4.660764 4.595722 3.858135 23 C 4.749010 5.604975 6.334480 6.635157 6.124398 24 C 4.811413 5.542676 5.966608 6.145825 5.721632 25 C 6.043983 6.588948 6.820180 7.023080 6.761767 26 C 7.161139 7.706972 8.047602 8.346246 8.090307 27 C 8.347441 8.780930 8.986861 9.287716 9.134589 28 C 8.575627 8.889877 8.868645 9.090895 9.046441 29 C 7.677673 7.950313 7.780293 7.900480 7.887852 30 C 6.370800 6.749056 6.679565 6.776642 6.657988 31 C 9.930889 10.168272 10.061470 10.287621 10.318203 32 H 5.552564 6.185604 6.878962 6.532053 5.709892 33 H 5.514360 6.117296 6.007334 4.923669 3.922233 34 H 1.082048 2.112145 3.396918 3.863783 3.430030 35 H 3.309499 2.182004 1.088730 2.160649 3.326698 36 H 3.478096 4.393588 4.389298 3.711908 2.709432 37 H 5.579430 6.380662 7.197240 7.603363 7.135735 38 H 7.264118 7.900824 8.421243 8.772852 8.435978 39 H 9.232932 9.676658 9.953487 10.304642 10.143023 40 H 8.135414 8.303608 7.946701 7.991670 8.076198 41 H 5.778371 6.116324 5.892015 5.864674 5.767147 42 H 4.308448 5.250517 5.277290 4.279118 2.972931 43 H 4.677028 5.874031 6.294269 5.557451 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889247 2.423845 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093740 4.721157 3.028608 2.508383 1.400587 27 C 7.279506 5.973872 4.409860 3.779600 2.421906 28 C 7.451408 6.309434 5.209335 4.270314 2.794515 29 C 6.492410 5.521793 4.950474 3.765377 2.422025 30 C 5.132765 4.136951 3.768394 2.486258 1.400036 31 C 8.829586 7.727411 6.620471 5.705551 4.229766 32 H 6.297047 7.320483 9.048923 9.455296 10.881070 33 H 5.004253 6.457206 8.793374 8.604256 9.780498 34 H 2.955127 3.066165 4.302767 4.668365 5.993464 35 H 4.916741 5.316819 6.744141 6.290516 6.954570 36 H 1.085129 2.129933 4.480064 3.913367 4.952052 37 H 4.931858 3.482863 1.080094 2.211296 2.943437 38 H 6.288325 4.840454 2.737637 2.738092 2.162680 39 H 8.220299 6.865259 5.071062 4.653253 3.404501 40 H 6.953416 6.157556 5.889799 4.632796 3.404734 41 H 4.484223 3.744108 4.035094 2.678957 2.147580 42 H 2.758803 4.154200 6.486344 6.218789 7.371933 43 H 3.081960 4.118638 6.094785 6.157261 7.448078 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407902 1.386031 0.000000 31 C 3.719963 2.453900 1.435251 2.454241 3.720514 32 H 11.914072 13.229636 13.601018 12.716246 11.343643 33 H 11.051763 12.176325 12.170690 11.035431 9.787384 34 H 6.966152 8.225462 8.627778 7.874610 6.549050 35 H 8.135594 8.953960 8.743222 7.664291 6.696466 36 H 6.254282 7.324233 7.326276 6.256807 4.969218 37 H 2.922784 4.252805 5.282608 5.303621 4.304197 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157420 3.407722 3.872028 40 H 3.872373 3.407882 2.156838 1.084049 2.147506 41 H 3.392628 3.871395 3.392274 2.144589 1.083313 42 H 8.612771 9.734913 9.782064 8.715169 7.447362 43 H 8.515128 9.743153 10.027318 9.145497 7.828089 31 32 33 34 35 31 C 0.000000 32 H 15.008779 0.000000 33 H 13.459425 4.166778 0.000000 34 H 10.014529 5.505048 6.080326 0.000000 35 H 9.845730 7.895437 7.002185 4.191047 0.000000 36 H 8.644326 6.866960 4.866076 3.964631 5.170724 37 H 6.622293 9.745369 9.771684 5.007316 7.547321 38 H 4.583020 11.782021 11.258161 6.909644 8.579196 39 H 2.675575 14.046863 13.148603 9.030527 9.907918 40 H 2.676266 13.178799 11.221710 8.456187 7.752761 41 H 4.596074 10.709184 8.915588 6.112087 5.939378 42 H 11.090689 5.195538 2.573252 4.784621 6.269204 43 H 11.391888 4.810922 3.530559 4.754607 7.325199 36 37 38 39 40 36 H 0.000000 37 H 5.552096 0.000000 38 H 6.591066 2.279931 0.000000 39 H 8.313218 4.706313 2.453944 0.000000 40 H 6.588352 6.321222 4.956457 4.302971 0.000000 41 H 4.192229 4.776109 4.296115 4.955309 2.475527 42 H 2.492069 7.491975 8.824322 10.689318 8.994924 43 H 3.226174 6.971186 8.516692 10.593778 9.603668 41 42 43 41 H 0.000000 42 H 6.655130 0.000000 43 H 7.230161 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257176 0.0643486 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7250780716 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6909344111 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000044 -0.000040 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2647. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1327 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2647. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2494 1744. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001244 -0.000000485 -0.000000142 2 9 -0.000000074 -0.000001674 0.000000032 3 9 -0.000001112 0.000001202 0.000000125 4 8 0.000001316 0.000000816 -0.000000256 5 1 0.000001241 0.000000758 0.000000021 6 7 0.000000470 0.000001975 -0.000000080 7 7 0.000001095 0.000001588 -0.000000146 8 7 0.000000742 0.000001750 0.000000306 9 7 -0.000000087 -0.000000003 -0.000000021 10 7 -0.000001170 -0.000001829 0.000000209 11 6 0.000000521 0.000001585 0.000000037 12 6 -0.000000762 0.000002175 -0.000000190 13 6 0.000000343 0.000001908 -0.000000208 14 6 -0.000000065 0.000000107 0.000000163 15 6 -0.000000052 0.000000907 -0.000000308 16 6 0.000000030 -0.000000398 0.000000121 17 6 -0.000000686 -0.000001271 -0.000000005 18 6 -0.000001337 -0.000000936 0.000000021 19 6 -0.000001321 0.000000215 -0.000000009 20 6 -0.000001276 -0.000000114 0.000000438 21 6 0.000000509 0.000000697 -0.000000084 22 6 0.000000216 0.000000033 0.000000132 23 6 0.000001345 -0.000000740 -0.000000299 24 6 0.000000515 -0.000000535 0.000000001 25 6 0.000000088 -0.000000815 -0.000000072 26 6 0.000000608 -0.000001274 -0.000000119 27 6 0.000000227 -0.000001350 0.000000153 28 6 -0.000000519 -0.000001412 0.000000013 29 6 -0.000001038 -0.000001011 0.000000135 30 6 -0.000000676 -0.000000848 0.000000065 31 6 -0.000000786 -0.000001944 -0.000000256 32 1 0.000001212 0.000001423 -0.000000047 33 1 -0.000000666 0.000002375 0.000000189 34 1 0.000000675 -0.000000650 -0.000000067 35 1 -0.000001667 -0.000001434 0.000000090 36 1 -0.000000443 0.000000845 0.000000117 37 1 0.000001670 -0.000001015 -0.000000164 38 1 0.000001255 -0.000001253 -0.000000079 39 1 0.000000685 -0.000001748 -0.000000108 40 1 -0.000001621 -0.000001059 0.000000096 41 1 -0.000001028 -0.000000525 0.000000044 42 1 -0.000000326 0.000001907 0.000000076 43 1 0.000000707 0.000002058 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002375 RMS 0.000000917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000090 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= 2.05D-11 DEPred=-3.89D-11 R=-5.26D-01 Trust test=-5.26D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.39231394D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38011 0.61989 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 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55199 0.00000 0.00000 -0.00000 0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 0.00000 -0.00000 0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45974 0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 -0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 0.00000 -0.00000 2.05248 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97854 0.00000 0.00001 -0.00000 0.00000 2.97854 R22 2.77334 -0.00000 -0.00000 0.00000 -0.00000 2.77334 R23 2.79125 -0.00000 -0.00000 0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 -0.00000 0.00000 2.99717 R26 2.54527 -0.00000 0.00000 -0.00000 0.00000 2.54527 R27 2.04477 -0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 -0.00000 0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 -0.00000 0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 0.00000 -0.00000 2.04108 R36 2.78910 0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 0.00000 -0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 0.00000 -0.00000 2.71223 R45 2.61922 0.00000 -0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 -0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 0.00000 -0.00000 2.09533 A7 2.27728 0.00000 0.00000 -0.00000 0.00000 2.27728 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 -0.00000 0.00000 0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 0.00000 -0.00000 0.00000 0.00000 1.92440 A16 1.89002 0.00000 0.00000 -0.00000 0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 0.00000 -0.00000 0.00000 -0.00000 1.87555 A20 1.90564 0.00000 -0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 -0.00000 -0.00000 2.11435 A25 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 -0.00000 0.00000 -0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95271 0.00000 0.00000 -0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 -0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A32 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 -0.00000 0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04219 0.00000 0.00000 -0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 0.00000 -0.00000 2.06090 A39 2.16626 0.00000 -0.00000 0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 -0.00000 0.00000 -0.00000 2.11886 A41 2.05895 -0.00000 -0.00000 0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 0.00000 -0.00000 2.11175 A43 2.10809 0.00000 0.00000 -0.00000 0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 0.00000 -0.00000 -0.00000 -0.00000 2.12946 A47 1.92664 -0.00000 -0.00000 0.00000 0.00000 1.92664 A48 1.94660 -0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 -0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 -0.00000 0.00000 0.00000 0.00000 2.07705 A61 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 -0.00000 0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13246 -0.00000 -0.00000 -0.00000 -0.00001 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12292 0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84935 0.00000 0.00002 -0.00001 0.00001 -0.84934 D6 1.68031 -0.00000 0.00001 -0.00000 0.00001 1.68032 D7 2.90250 0.00000 0.00001 -0.00000 0.00001 2.90251 D8 -0.00796 -0.00000 -0.00000 0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 0.00000 0.00000 3.13446 D10 0.00703 0.00000 0.00000 -0.00000 0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 -0.00000 0.00000 -0.00074 D13 3.11802 0.00000 -0.00000 0.00000 -0.00000 3.11802 D14 0.00550 0.00000 -0.00000 0.00000 0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 0.00000 -0.00000 -0.00421 D17 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 -0.00000 0.00000 -3.11981 D19 0.01966 0.00000 0.00001 -0.00000 0.00000 0.01966 D20 -0.84164 -0.00000 -0.00002 0.00001 -0.00001 -0.84165 D21 -2.99530 -0.00000 -0.00002 0.00001 -0.00001 -2.99531 D22 1.21495 -0.00000 -0.00002 0.00001 -0.00001 1.21493 D23 2.27164 -0.00000 -0.00003 0.00002 -0.00001 2.27163 D24 0.11799 -0.00000 -0.00003 0.00002 -0.00002 0.11797 D25 -1.95495 -0.00000 -0.00003 0.00002 -0.00002 -1.95497 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 0.00000 0.00000 -3.13043 D28 -0.00254 -0.00000 -0.00000 0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 -0.00001 -0.00000 -0.00001 1.17678 D31 -1.31005 -0.00000 -0.00000 -0.00000 -0.00001 -1.31006 D32 -2.61581 0.00000 -0.00000 -0.00000 -0.00000 -2.61581 D33 -2.99542 -0.00000 -0.00000 -0.00000 -0.00001 -2.99542 D34 0.80094 -0.00000 -0.00000 -0.00000 -0.00001 0.80093 D35 -0.50482 0.00000 -0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89806 -0.00000 -0.00000 -0.00000 -0.00001 -0.89807 D37 2.89829 -0.00000 -0.00000 -0.00000 -0.00001 2.89829 D38 1.59253 0.00000 -0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 -0.00000 -0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 -0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 0.00000 -0.00000 0.00001 0.00000 2.44362 D42 -0.10716 -0.00000 -0.00000 0.00000 0.00000 -0.10715 D43 0.08074 0.00000 0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 -0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39859 -0.00000 -0.00000 -0.00000 -0.00001 -2.39860 D46 0.19781 -0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87881 -0.00000 0.00001 -0.00001 0.00001 -2.87881 D48 0.27919 -0.00000 0.00001 -0.00000 0.00000 0.27919 D49 -0.25761 0.00000 0.00001 -0.00000 0.00001 -0.25761 D50 2.90039 0.00000 0.00001 -0.00000 0.00001 2.90039 D51 2.30479 0.00000 0.00001 -0.00001 0.00001 2.30480 D52 -0.82040 0.00000 0.00001 -0.00000 0.00001 -0.82039 D53 0.02715 -0.00000 -0.00002 0.00001 -0.00001 0.02714 D54 3.06913 -0.00000 -0.00001 0.00001 -0.00001 3.06912 D55 -2.54455 -0.00000 -0.00002 0.00001 -0.00001 -2.54456 D56 0.49743 -0.00000 -0.00001 0.00000 -0.00001 0.49743 D57 1.18263 -0.00000 -0.00002 0.00001 -0.00001 1.18262 D58 -2.05857 -0.00000 -0.00002 0.00001 -0.00001 -2.05858 D59 -0.23420 0.00000 -0.00001 0.00000 -0.00000 -0.23421 D60 -2.57214 0.00000 -0.00000 0.00000 -0.00000 -2.57214 D61 2.28111 0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 0.00000 -0.00000 0.00000 -0.05683 D63 3.12940 -0.00000 -0.00000 0.00000 -0.00000 3.12940 D64 -0.20668 0.00000 -0.00000 0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 -0.00000 0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 0.00000 -0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 0.00000 -0.00000 -2.84724 D68 0.46483 -0.00000 -0.00001 0.00000 -0.00000 0.46482 D69 0.48525 -0.00000 -0.00000 0.00000 -0.00000 0.48524 D70 -2.48587 -0.00000 -0.00001 0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 -0.00000 0.00000 -0.25182 D72 2.70798 -0.00000 0.00000 -0.00000 0.00000 2.70798 D73 2.79023 0.00000 0.00001 -0.00000 0.00001 2.79024 D74 -0.24872 0.00000 0.00001 -0.00000 0.00000 -0.24872 D75 -0.05481 0.00000 0.00001 0.00001 0.00003 -0.05478 D76 3.07012 -0.00000 0.00001 0.00001 0.00002 3.07014 D77 1.28100 0.00000 0.00001 0.00001 0.00003 1.28102 D78 -1.87725 0.00000 0.00001 0.00001 0.00002 -1.87723 D79 -2.67224 0.00000 0.00001 0.00001 0.00002 -2.67222 D80 0.45269 0.00000 0.00001 0.00001 0.00002 0.45271 D81 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 0.00000 0.00000 -0.00000 -0.00000 3.13898 D83 -3.12192 0.00000 0.00000 0.00000 0.00000 -3.12192 D84 0.00955 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95261 0.00000 0.00002 0.00001 0.00003 -2.95258 D86 0.18956 0.00000 0.00002 0.00001 0.00003 0.18959 D87 0.19953 0.00000 0.00002 0.00001 0.00003 0.19956 D88 -2.94149 0.00000 0.00002 0.00001 0.00003 -2.94146 D89 -3.13207 -0.00000 -0.00000 0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12038 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13406 0.00000 0.00000 -0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 -0.00000 0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14019 D99 3.12472 -0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 -0.00000 0.00000 -3.13976 D103 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 -0.00000 0.00000 0.00000 0.00335 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D108 -0.00166 -0.00000 -0.00000 0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D111 -3.13891 0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.451366D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721807 5.243765 7.310622 2 9 0 -1.084185 8.017425 3.886606 3 9 0 3.937963 9.708412 4.055836 4 8 0 3.114106 5.633790 4.849462 5 1 0 3.284142 5.418554 3.910718 6 7 0 5.213057 7.482202 0.928339 7 7 0 4.354758 6.046545 2.436330 8 7 0 4.959649 7.083873 3.063286 9 7 0 2.065431 7.505618 8.473205 10 7 0 -0.534362 9.408726 15.377002 11 6 0 4.530792 6.334521 1.159227 12 6 0 5.460320 7.926979 2.149619 13 6 0 4.959978 7.156856 4.514394 14 6 0 3.561065 6.918544 5.052947 15 6 0 2.448738 8.030802 4.953218 16 6 0 1.090563 7.559621 4.614009 17 6 0 0.150176 8.435682 4.211106 18 6 0 0.392170 9.854495 4.357302 19 6 0 1.681674 10.263472 4.334113 20 6 0 2.691143 9.395232 4.469473 21 6 0 3.116200 7.540180 6.305733 22 6 0 2.334983 6.873596 7.367695 23 6 0 1.062599 5.467380 8.877204 24 6 0 1.343719 6.721204 9.345026 25 6 0 0.941889 7.282065 10.649762 26 6 0 0.408161 6.470608 11.658879 27 6 0 0.024713 7.012444 12.875009 28 6 0 0.177395 8.385445 13.100764 29 6 0 0.716136 9.205947 12.103695 30 6 0 1.093982 8.652878 10.890258 31 6 0 -0.216163 8.951376 14.359645 32 1 0 4.154087 5.693294 0.375753 33 1 0 5.983956 8.833286 2.413906 34 1 0 0.855415 6.507554 4.707209 35 1 0 -0.445393 10.491013 4.637777 36 1 0 3.761026 8.313042 6.711180 37 1 0 0.503662 4.675710 9.354122 38 1 0 0.298285 5.402920 11.505198 39 1 0 -0.386253 6.376965 13.651005 40 1 0 0.835028 10.268809 12.280759 41 1 0 1.511580 9.282068 10.113535 42 1 0 5.357474 8.124369 4.806934 43 1 0 5.603533 6.368729 4.913134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224047 0.000000 3 F 5.952986 5.301890 0.000000 4 O 2.854457 4.922850 4.232153 0.000000 5 H 3.745770 5.083010 4.341822 0.977998 0.000000 6 N 7.611370 6.978041 4.045134 4.816370 4.107789 7 N 5.597822 5.964039 4.025640 2.744592 1.927280 8 N 5.648848 6.170681 2.986169 2.949439 2.509731 9 N 2.566253 5.587389 5.279377 4.211291 5.163079 10 N 9.354340 11.587374 12.176219 11.763952 12.727063 11 C 6.849803 6.465193 4.486082 4.014455 3.156553 12 C 6.914627 6.771694 3.020718 4.248833 3.758910 13 C 4.686636 6.137312 2.786615 2.416453 2.488884 14 C 3.359293 4.913882 2.986577 1.375416 1.905608 15 C 3.722010 3.690445 2.416083 2.489808 2.934032 16 C 3.610177 2.338424 3.610615 2.803389 3.144929 17 C 4.718618 1.343088 3.998910 4.128314 4.360623 18 C 5.634613 2.403332 3.561582 5.046336 5.314180 19 C 5.835981 3.590956 2.340164 4.873541 5.120586 20 C 5.123126 4.060934 1.350458 3.804173 4.059288 21 C 2.868389 4.870644 3.230876 2.398969 3.203997 22 C 1.742294 5.011690 4.644797 2.913014 3.868946 23 C 1.714274 6.001457 7.035599 4.523171 5.440921 24 C 2.542552 6.113040 6.605228 4.952457 5.915559 25 C 3.989084 7.098311 7.638290 6.409276 7.373842 26 C 4.705119 8.063992 8.986052 7.374996 8.331392 27 C 6.080358 9.112136 10.017962 8.709445 9.670723 28 C 6.766174 9.307402 9.884474 9.180407 10.144519 29 C 6.299508 8.495545 8.683355 8.434124 9.384235 30 C 4.982972 7.362021 7.477412 7.048901 7.998227 31 C 8.197001 10.550368 11.135454 10.608518 11.572080 32 H 7.362776 6.720652 5.450769 4.593383 3.650789 33 H 7.418113 7.265886 2.765478 4.940116 4.603242 34 H 3.020853 2.591360 4.491312 2.425981 2.778315 35 H 6.274907 2.662883 4.490538 6.025567 6.337814 36 H 3.733390 5.616198 3.004865 3.326093 4.055622 37 H 2.445906 6.601670 8.074301 5.293798 6.157397 38 H 4.432404 8.172503 9.342242 7.230558 8.160374 39 H 6.777058 9.925810 11.039232 9.501157 10.452921 40 H 7.123180 8.900220 8.808609 9.049959 9.979014 41 H 4.920204 6.863815 6.539481 6.602158 7.519552 42 H 5.271091 6.507950 2.255738 3.352236 3.524676 43 H 4.699073 6.964017 3.829173 2.596427 2.699489 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175151 6.619197 6.149926 0.000000 10 N 15.668701 14.236177 13.682716 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402975 12 C 1.323061 2.200113 1.340256 7.189614 14.597789 13 C 3.609666 2.432577 1.452942 4.916525 12.379618 14 C 4.478747 2.870020 2.437647 3.778854 11.382427 15 C 4.913458 3.728929 3.282254 3.579533 10.929449 16 C 5.530381 4.205550 4.195344 3.980789 11.040906 17 C 6.108883 5.151341 5.126004 4.764316 11.229098 18 C 6.373893 5.821745 5.496607 5.025702 11.067563 19 C 5.639629 5.341294 4.740250 4.988498 11.295434 20 C 4.749670 4.256171 3.530704 4.471245 11.374457 21 C 5.772048 4.328654 3.757657 2.408992 9.955199 22 C 7.079478 5.392760 5.045892 1.301639 8.877445 23 C 9.190770 7.256624 7.183431 2.307229 7.767360 24 C 9.294703 7.566478 7.257185 1.377042 6.865472 25 C 10.620216 8.979679 8.586984 2.459618 5.389694 26 C 11.800628 10.040461 9.745582 3.737152 4.831700 27 C 13.033131 11.342321 10.983105 4.876846 3.509231 28 C 13.203850 11.689780 11.194419 5.074749 2.595180 29 C 12.168901 10.801820 10.209779 4.229913 3.509902 30 C 10.843297 9.428389 8.869422 2.846412 4.832565 31 C 14.561417 13.095678 12.565203 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556619 16.150030 33 H 2.150959 3.228113 2.128696 7.337073 14.521070 34 H 5.849687 4.197002 4.458628 4.079583 11.144181 35 H 7.404791 6.902254 6.580434 5.470588 10.793990 36 H 6.019962 4.874820 4.031711 2.575210 9.733825 37 H 10.052294 8.035295 8.076490 3.350152 7.730073 38 H 11.846870 9.955580 9.788758 4.091103 5.632997 39 H 13.944176 12.180119 11.881843 5.839026 3.491787 40 H 12.482377 11.275140 10.588585 4.862775 3.493093 41 H 10.065201 8.802939 8.150292 2.480566 5.648541 42 H 3.934048 3.307953 2.069108 4.966079 12.169209 43 H 4.155825 2.792454 2.085175 5.146337 12.506313 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536846 0.000000 14 C 4.054936 3.612952 1.517824 0.000000 15 C 4.648299 4.115892 2.694934 1.576177 0.000000 16 C 5.027083 5.030203 3.891595 2.589793 1.477063 17 C 5.737477 5.718928 4.986138 3.826822 2.449091 18 C 6.304450 5.854513 5.307240 4.375571 2.812551 19 C 5.799485 4.950694 4.520048 3.903508 2.440593 20 C 4.869291 3.899465 3.187469 2.689087 1.467801 21 C 5.471856 4.787253 2.599106 1.467586 1.586037 22 C 6.607363 6.172978 3.887437 2.619801 2.679882 23 C 8.505731 8.405353 6.089171 4.793031 4.887758 24 C 8.792852 8.377002 6.049969 4.835029 4.714244 25 C 10.190599 9.648034 7.335084 6.190038 5.939850 26 C 11.280837 10.866064 8.499038 7.333470 7.180812 27 C 12.570754 12.058863 9.709664 8.584827 8.346719 28 C 12.874729 12.167459 9.904963 8.852592 8.465653 29 C 11.940605 11.100750 8.933446 7.939702 7.450650 30 C 10.577306 9.797479 7.604975 6.570282 6.121339 31 C 14.269987 13.503946 11.266841 10.247657 9.819879 32 H 1.080236 3.137226 4.463162 4.871248 5.415288 33 H 3.151148 1.079554 2.875934 4.062164 4.426042 34 H 5.111410 5.455381 4.160073 2.758440 2.217992 35 H 7.357931 6.902365 6.352154 5.383921 3.811579 36 H 5.944011 4.883081 2.756832 2.175856 2.211829 37 H 9.280395 9.329741 7.031203 5.733945 5.865827 38 H 11.217000 10.979268 8.583648 7.387448 7.379611 39 H 13.424740 12.994877 10.614522 9.476351 9.296443 40 H 12.362271 11.380574 9.328230 8.420024 7.829788 41 H 9.898651 8.991817 6.910742 5.949469 5.391920 42 H 4.146411 2.666620 1.086123 2.177527 2.913914 43 H 3.904326 3.175794 1.092841 2.119792 3.566065 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781828 2.387768 1.353004 0.000000 20 C 2.439716 2.728370 2.347079 1.338353 0.000000 21 C 2.639226 3.739877 4.070967 3.655334 2.644569 22 C 3.098709 4.144581 4.660767 4.595726 3.858133 23 C 4.749009 5.604980 6.334490 6.635167 6.124400 24 C 4.811398 5.542663 5.966603 6.145822 5.721625 25 C 6.043960 6.588925 6.820164 7.023069 6.761756 26 C 7.161132 7.706970 8.047606 8.346248 8.090302 27 C 8.347428 8.780920 8.986857 9.287713 9.134580 28 C 8.575598 8.889842 8.868617 9.090876 9.046424 29 C 7.677628 7.950256 7.780242 7.900445 7.887827 30 C 6.370755 6.749001 6.679516 6.776610 6.657965 31 C 9.930858 10.168234 10.061439 10.287598 10.318185 32 H 5.552582 6.185623 6.878979 6.532072 5.709912 33 H 5.514343 6.117272 6.007306 4.923643 3.922214 34 H 1.082048 2.112145 3.396918 3.863785 3.430030 35 H 3.309499 2.182003 1.088730 2.160649 3.326698 36 H 3.478095 4.393592 4.389306 3.711917 2.709435 37 H 5.579433 6.380670 7.197254 7.603374 7.135738 38 H 7.264127 7.900845 8.421267 8.772867 8.435979 39 H 9.232928 9.676661 9.953495 10.304647 10.143019 40 H 8.135358 8.303533 7.946631 7.991622 8.076168 41 H 5.778310 6.116245 5.891941 5.864623 5.767115 42 H 4.308444 5.250512 5.277286 4.279115 2.972927 43 H 4.677029 5.874031 6.294268 5.557451 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539610 1.475930 0.000000 26 C 6.093737 4.721155 3.028610 2.508383 1.400587 27 C 7.279504 5.973871 4.409861 3.779600 2.421906 28 C 7.451409 6.309434 5.209334 4.270314 2.794514 29 C 6.492414 5.521795 4.950471 3.765377 2.422025 30 C 5.132770 4.136953 3.768391 2.486258 1.400036 31 C 8.829587 7.727411 6.620470 5.705550 4.229765 32 H 6.297052 7.320485 9.048922 9.455296 10.881069 33 H 5.004245 6.457199 8.793367 8.604250 9.780493 34 H 2.955122 3.066153 4.302760 4.668343 5.993436 35 H 4.916750 5.316827 6.744158 6.290515 6.954557 36 H 1.085129 2.129934 4.480062 3.913370 4.952057 37 H 4.931858 3.482862 1.080094 2.211295 2.943436 38 H 6.288319 4.840449 2.737642 2.738092 2.162679 39 H 8.220296 6.865257 5.071065 4.653253 3.404501 40 H 6.953423 6.157559 5.889796 4.632796 3.404734 41 H 4.484231 3.744111 4.035089 2.678957 2.147580 42 H 2.758801 4.154201 6.486342 6.218792 7.371940 43 H 3.081956 4.118638 6.094781 6.157265 7.448087 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453900 1.435251 2.454241 3.720514 32 H 11.914072 13.229636 13.601017 12.716243 11.343641 33 H 11.051754 12.176318 12.170688 11.035434 9.787387 34 H 6.966141 8.225444 8.627743 7.874561 6.549002 35 H 8.135606 8.953962 8.743194 7.664234 6.696412 36 H 6.254278 7.324232 7.326284 6.256823 4.969235 37 H 2.922788 4.252806 5.282605 5.303616 4.304191 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612768 9.734914 9.782075 8.715190 7.447383 43 H 8.515124 9.743154 10.027332 9.145524 7.828115 31 32 33 34 35 31 C 0.000000 32 H 15.008778 0.000000 33 H 13.459424 4.166778 0.000000 34 H 10.014492 5.505068 6.080313 0.000000 35 H 9.845697 7.895452 7.002156 4.191046 0.000000 36 H 8.644334 6.866965 4.866070 3.964627 5.170737 37 H 6.622290 9.745368 9.771677 5.007313 7.547342 38 H 4.583020 11.782023 11.258146 6.909649 8.579232 39 H 2.675574 14.046865 13.148592 9.030519 9.907935 40 H 2.676266 13.178795 11.221719 8.456128 7.752679 41 H 4.596075 10.709180 8.915595 6.112024 5.939294 42 H 11.090701 5.195539 2.573252 4.784618 6.269201 43 H 11.391904 4.810918 3.530567 4.754608 7.325200 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591053 2.279943 0.000000 39 H 8.313211 4.706317 2.453945 0.000000 40 H 6.588375 6.321216 4.956457 4.302970 0.000000 41 H 4.192259 4.776101 4.296115 4.955309 2.475528 42 H 2.492067 7.491973 8.824308 10.689313 8.994954 43 H 3.226168 6.971181 8.516674 10.593771 9.603705 41 42 43 41 H 0.000000 42 H 6.655162 0.000000 43 H 7.230200 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257179 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7253103891 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6911667261 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000020 0.000021 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3189. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2242 2159. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3189. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1797 1306. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001354 -0.000000311 -0.000000076 2 9 -0.000000232 -0.000001733 -0.000000013 3 9 -0.000001093 0.000001194 0.000000118 4 8 0.000001145 0.000000697 -0.000000126 5 1 0.000001277 0.000000744 -0.000000066 6 7 0.000000248 0.000002025 -0.000000010 7 7 0.000000945 0.000001485 -0.000000054 8 7 0.000000496 0.000001788 -0.000000013 9 7 0.000000050 -0.000000114 -0.000000032 10 7 -0.000001129 -0.000001926 0.000000088 11 6 0.000000738 0.000001579 -0.000000004 12 6 -0.000000365 0.000002171 0.000000054 13 6 0.000000251 0.000001740 0.000000010 14 6 0.000000362 0.000000841 0.000000033 15 6 -0.000000242 0.000000227 0.000000047 16 6 0.000000057 -0.000000490 0.000000013 17 6 -0.000000411 -0.000001052 -0.000000025 18 6 -0.000001277 -0.000000829 0.000000064 19 6 -0.000001581 -0.000000174 0.000000100 20 6 -0.000001100 0.000000344 0.000000128 21 6 0.000000114 0.000000594 -0.000000038 22 6 0.000000357 0.000000127 -0.000000027 23 6 0.000001155 -0.000000735 -0.000000138 24 6 0.000000500 -0.000000592 -0.000000041 25 6 0.000000127 -0.000000881 -0.000000027 26 6 0.000000583 -0.000001250 -0.000000062 27 6 0.000000263 -0.000001488 -0.000000019 28 6 -0.000000513 -0.000001407 0.000000031 29 6 -0.000001004 -0.000001043 0.000000101 30 6 -0.000000657 -0.000000789 0.000000036 31 6 -0.000000863 -0.000001739 -0.000000062 32 1 0.000001170 0.000001436 -0.000000064 33 1 -0.000000675 0.000002370 0.000000106 34 1 0.000000654 -0.000000627 -0.000000072 35 1 -0.000001615 -0.000001424 0.000000114 36 1 -0.000000421 0.000000909 0.000000055 37 1 0.000001658 -0.000001061 -0.000000154 38 1 0.000001194 -0.000001264 -0.000000114 39 1 0.000000620 -0.000001768 -0.000000099 40 1 -0.000001578 -0.000001025 0.000000106 41 1 -0.000000996 -0.000000518 0.000000072 42 1 -0.000000282 0.000001901 0.000000059 43 1 0.000000718 0.000002068 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002370 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000027 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= -3.91D-11 DEPred=-4.45D-11 R= 8.79D-01 Trust test= 8.79D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.47793840D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76552 0.23448 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 -0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 0.00000 -0.00000 0.00000 2.53807 R4 2.55200 0.00000 -0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 -0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 -0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 -0.00000 0.00000 2.60223 R15 2.19195 0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 -0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97854 -0.00000 -0.00000 0.00000 0.00000 2.97855 R22 2.77334 -0.00000 0.00000 -0.00000 -0.00000 2.77334 R23 2.79124 -0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 -0.00000 0.00000 0.00000 2.99718 R26 2.54527 -0.00000 -0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 -0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 -0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 0.00000 -0.00000 0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 -0.00000 0.00000 1.55417 A2 1.86615 0.00000 -0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 -0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27728 0.00000 -0.00000 0.00000 0.00000 2.27729 A8 1.94944 0.00000 0.00000 -0.00000 0.00000 1.94944 A9 2.00039 -0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 -0.00000 0.00000 0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92440 0.00000 -0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 0.00000 -0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 -0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11435 -0.00000 0.00000 -0.00000 0.00000 2.11435 A25 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 0.00000 -0.00000 0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09335 A31 2.09809 0.00000 -0.00000 0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 0.00000 0.00000 2.04220 A38 2.06090 0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 0.00000 0.00000 -0.00000 -0.00000 2.16626 A40 2.11886 0.00000 0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 0.00000 0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 -0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12946 0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 0.00000 0.00000 1.93177 A53 2.10238 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 -0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 -0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 -0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84934 0.00000 -0.00000 0.00001 0.00001 -0.84933 D6 1.68032 -0.00000 -0.00000 0.00001 0.00001 1.68033 D7 2.90251 0.00000 -0.00000 0.00001 0.00001 2.90251 D8 -0.00796 -0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 -0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 -0.00000 0.00000 0.00000 -0.00074 D13 3.11802 0.00000 0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 -0.00000 0.00000 0.00000 -3.11981 D19 0.01966 0.00000 -0.00000 0.00001 0.00001 0.01967 D20 -0.84165 -0.00000 0.00000 -0.00002 -0.00002 -0.84167 D21 -2.99531 -0.00000 0.00000 -0.00002 -0.00002 -2.99533 D22 1.21493 -0.00000 0.00000 -0.00002 -0.00002 1.21492 D23 2.27163 -0.00000 0.00000 -0.00003 -0.00002 2.27160 D24 0.11797 -0.00000 0.00000 -0.00003 -0.00002 0.11795 D25 -1.95497 -0.00000 0.00000 -0.00003 -0.00002 -1.95499 D26 -0.00365 -0.00000 -0.00000 0.00000 -0.00000 -0.00365 D27 -3.13043 0.00000 -0.00000 0.00000 0.00000 -3.13043 D28 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D30 1.17678 -0.00000 0.00000 -0.00000 -0.00000 1.17678 D31 -1.31006 -0.00000 0.00000 -0.00000 0.00000 -1.31005 D32 -2.61581 -0.00000 0.00000 -0.00000 0.00000 -2.61581 D33 -2.99542 -0.00000 0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 0.00000 0.00000 0.80093 D35 -0.50483 0.00000 0.00000 0.00000 0.00000 -0.50483 D36 -0.89807 -0.00000 0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 0.00000 0.00000 2.89829 D38 1.59253 -0.00000 0.00000 0.00000 0.00000 1.59253 D39 -0.03306 -0.00000 -0.00000 -0.00000 -0.00000 -0.03307 D40 -2.58384 -0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44362 -0.00000 -0.00000 -0.00000 -0.00001 2.44362 D42 -0.10715 0.00000 -0.00000 -0.00000 -0.00001 -0.10716 D43 0.08074 -0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 -0.00000 0.00000 0.19780 D47 -2.87881 0.00000 -0.00000 0.00001 0.00001 -2.87880 D48 0.27919 0.00000 -0.00000 0.00000 0.00000 0.27920 D49 -0.25761 0.00000 -0.00000 0.00001 0.00001 -0.25760 D50 2.90039 0.00000 -0.00000 0.00000 0.00000 2.90040 D51 2.30480 0.00000 -0.00000 0.00001 0.00001 2.30480 D52 -0.82039 -0.00000 -0.00000 0.00001 0.00000 -0.82038 D53 0.02714 -0.00000 0.00000 -0.00001 -0.00001 0.02713 D54 3.06912 -0.00000 0.00000 -0.00001 -0.00001 3.06911 D55 -2.54456 -0.00000 0.00000 -0.00001 -0.00001 -2.54457 D56 0.49743 -0.00000 0.00000 -0.00001 -0.00001 0.49742 D57 1.18262 -0.00000 0.00000 -0.00001 -0.00001 1.18261 D58 -2.05858 -0.00000 0.00000 -0.00001 -0.00001 -2.05859 D59 -0.23421 -0.00000 0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57214 -0.00000 0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 -0.00000 -0.00000 -0.05683 D63 3.12940 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 -0.00000 0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 0.00000 -0.00000 -0.00000 -2.84724 D68 0.46482 0.00000 0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 0.00000 0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 0.00000 0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 -0.00000 0.00000 0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 0.00000 0.00000 2.70798 D73 2.79024 0.00000 -0.00000 0.00001 0.00001 2.79024 D74 -0.24872 -0.00000 -0.00000 0.00000 0.00000 -0.24872 D75 -0.05478 -0.00000 -0.00001 -0.00001 -0.00001 -0.05480 D76 3.07014 -0.00000 -0.00001 -0.00001 -0.00001 3.07013 D77 1.28102 -0.00000 -0.00001 -0.00000 -0.00001 1.28101 D78 -1.87723 -0.00000 -0.00001 -0.00001 -0.00001 -1.87724 D79 -2.67222 -0.00000 -0.00001 -0.00001 -0.00001 -2.67223 D80 0.45271 -0.00000 -0.00000 -0.00001 -0.00001 0.45269 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13899 D83 -3.12192 -0.00000 -0.00000 -0.00000 -0.00000 -3.12192 D84 0.00956 0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95258 -0.00000 -0.00001 -0.00000 -0.00001 -2.95258 D86 0.18959 -0.00000 -0.00001 -0.00000 -0.00001 0.18958 D87 0.19956 -0.00000 -0.00001 -0.00000 -0.00001 0.19955 D88 -2.94146 -0.00000 -0.00001 -0.00000 -0.00001 -2.94147 D89 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 -0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 -0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 -0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 -0.00000 0.00000 3.12472 D100 -0.01066 -0.00000 0.00000 -0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 -0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 -0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 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=-7.832597D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721785 5.243775 7.310616 2 9 0 -1.084180 8.017411 3.886563 3 9 0 3.937961 9.708420 4.055855 4 8 0 3.114106 5.633794 4.849466 5 1 0 3.284154 5.418551 3.910725 6 7 0 5.213052 7.482204 0.928347 7 7 0 4.354783 6.046534 2.436342 8 7 0 4.959654 7.083875 3.063295 9 7 0 2.065423 7.505622 8.473206 10 7 0 -0.534325 9.408715 15.377023 11 6 0 4.530811 6.334509 1.159238 12 6 0 5.460304 7.926990 2.149626 13 6 0 4.959976 7.156863 4.514403 14 6 0 3.561061 6.918549 5.052951 15 6 0 2.448731 8.030804 4.953212 16 6 0 1.090561 7.559618 4.613992 17 6 0 0.150176 8.435674 4.211075 18 6 0 0.392164 9.854488 4.357267 19 6 0 1.681667 10.263472 4.334093 20 6 0 2.691135 9.395234 4.469469 21 6 0 3.116187 7.540186 6.305732 22 6 0 2.334969 6.873602 7.367693 23 6 0 1.062580 5.467387 8.877199 24 6 0 1.343709 6.721208 9.345025 25 6 0 0.941887 7.282066 10.649766 26 6 0 0.408148 6.470610 11.658878 27 6 0 0.024710 7.012443 12.875012 28 6 0 0.177412 8.385440 13.100776 29 6 0 0.716164 9.205941 12.103712 30 6 0 1.094000 8.652875 10.890271 31 6 0 -0.216135 8.951368 14.359662 32 1 0 4.154121 5.693273 0.375766 33 1 0 5.983922 8.833309 2.413911 34 1 0 0.855416 6.507550 4.707194 35 1 0 -0.445406 10.491003 4.637728 36 1 0 3.761008 8.313052 6.711181 37 1 0 0.503640 4.675718 9.354116 38 1 0 0.298256 5.402924 11.505189 39 1 0 -0.386264 6.376964 13.651004 40 1 0 0.835071 10.268800 12.280783 41 1 0 1.511605 9.282065 10.113552 42 1 0 5.357470 8.124376 4.806943 43 1 0 5.603531 6.368737 4.913148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224044 0.000000 3 F 5.952980 5.301893 0.000000 4 O 2.854458 4.922846 4.232155 0.000000 5 H 3.745771 5.083010 4.341831 0.977998 0.000000 6 N 7.611364 6.978010 4.045145 4.816365 4.107784 7 N 5.597825 5.964043 4.025664 2.744595 1.927282 8 N 5.648849 6.170671 2.986179 2.949438 2.509729 9 N 2.566253 5.587416 5.279367 4.211291 5.163080 10 N 9.354341 11.587439 12.176208 11.763951 12.727065 11 C 6.849801 6.465182 4.486104 4.014453 3.156551 12 C 6.914621 6.771661 3.020716 4.248827 3.758905 13 C 4.686640 6.137308 2.786615 2.416453 2.488882 14 C 3.359294 4.913881 2.986576 1.375416 1.905610 15 C 3.722007 3.690445 2.416082 2.489808 2.934037 16 C 3.610174 2.338424 3.610617 2.803387 3.144932 17 C 4.718615 1.343088 3.998912 4.128311 4.360625 18 C 5.634611 2.403332 3.561582 5.046334 5.314183 19 C 5.835980 3.590958 2.340164 4.873542 5.120592 20 C 5.123121 4.060934 1.350458 3.804174 4.059295 21 C 2.868389 4.870647 3.230867 2.398968 3.203998 22 C 1.742294 5.011700 4.644788 2.913013 3.868947 23 C 1.714274 6.001470 7.035591 4.523172 5.440922 24 C 2.542552 6.113068 6.605219 4.952457 5.915561 25 C 3.989084 7.098351 7.638280 6.409275 7.373843 26 C 4.705119 8.064026 8.986042 7.374996 8.331393 27 C 6.080358 9.112179 10.017952 8.709445 9.670724 28 C 6.766174 9.307459 9.884463 9.180406 10.144521 29 C 6.299508 8.495609 8.683344 8.434124 9.384238 30 C 4.982972 7.362079 7.477402 7.048901 7.998230 31 C 8.197001 10.550430 11.135443 10.608517 11.572082 32 H 7.362775 6.720648 5.450797 4.593382 3.650788 33 H 7.418106 7.265842 2.765457 4.940108 4.603235 34 H 3.020849 2.591360 4.491314 2.425979 2.778318 35 H 6.274907 2.662882 4.490537 6.025566 6.337817 36 H 3.733392 5.616201 3.004850 3.326092 4.055622 37 H 2.445906 6.601683 8.074294 5.293799 6.157398 38 H 4.432404 8.172523 9.342234 7.230557 8.160374 39 H 6.777058 9.925848 11.039222 9.501156 10.452921 40 H 7.123181 8.900292 8.808598 9.049959 9.979017 41 H 4.920204 6.863879 6.539471 6.602158 7.519556 42 H 5.271096 6.507948 2.255733 3.352237 3.524675 43 H 4.699079 6.964013 3.829171 2.596427 2.699484 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175146 6.619202 6.149925 0.000000 10 N 15.668696 14.236182 13.682711 7.618605 0.000000 11 C 1.354978 1.320950 2.090666 7.806649 15.402979 12 C 1.323061 2.200113 1.340256 7.189606 14.597778 13 C 3.609666 2.432576 1.452942 4.916523 12.379609 14 C 4.478743 2.870025 2.437647 3.778854 11.382425 15 C 4.913448 3.728940 3.282254 3.579539 10.929460 16 C 5.530362 4.205559 4.195339 3.980804 11.040936 17 C 6.108856 5.151348 5.125996 4.764339 11.229148 18 C 6.373868 5.821754 5.496602 5.025726 11.067615 19 C 5.639614 5.341309 4.740250 4.988513 11.295465 20 C 4.749663 4.256187 3.530706 4.471248 11.374468 21 C 5.772043 4.328660 3.757657 2.408992 9.955198 22 C 7.079473 5.392765 5.045892 1.301639 8.877445 23 C 9.190764 7.256628 7.183432 2.307229 7.767361 24 C 9.294698 7.566482 7.257184 1.377042 6.865472 25 C 10.620211 8.979684 8.586982 2.459618 5.389694 26 C 11.800623 10.040465 9.745580 3.737153 4.831700 27 C 13.033126 11.342325 10.983103 4.876846 3.509231 28 C 13.203846 11.689785 11.194415 5.074749 2.595180 29 C 12.168897 10.801826 10.209775 4.229912 3.509901 30 C 10.843292 9.428395 8.869419 2.846411 4.832565 31 C 14.561412 13.095682 12.565199 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556623 16.150039 33 H 2.150959 3.228113 2.128696 7.337060 14.521051 34 H 5.849669 4.197008 4.458623 4.079597 11.144209 35 H 7.404764 6.902262 6.580428 5.470618 10.794060 36 H 6.019959 4.874825 4.031711 2.575206 9.733817 37 H 10.052288 8.035299 8.076490 3.350152 7.730074 38 H 11.846865 9.955583 9.788758 4.091105 5.632997 39 H 13.944171 12.180121 11.881841 5.839027 3.491787 40 H 12.482373 11.275146 10.588579 4.862773 3.493093 41 H 10.065197 8.802946 8.150288 2.480564 5.648540 42 H 3.934049 3.307953 2.069108 4.966076 12.169198 43 H 4.155829 2.792445 2.085175 5.146331 12.506296 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612945 1.517824 0.000000 15 C 4.648302 4.115877 2.694936 1.576178 0.000000 16 C 5.027080 5.030180 3.891594 2.589792 1.477062 17 C 5.737470 5.718898 4.986135 3.826821 2.449091 18 C 6.304447 5.854484 5.307239 4.375572 2.812551 19 C 5.799489 4.950671 4.520050 3.903510 2.440595 20 C 4.869299 3.899450 3.187470 2.689088 1.467800 21 C 5.471857 4.787246 2.599107 1.467586 1.586037 22 C 6.607363 6.172971 3.887437 2.619800 2.679884 23 C 8.505730 8.405347 6.089172 4.793032 4.887760 24 C 8.792853 8.376995 6.049967 4.835029 4.714249 25 C 10.190601 9.648025 7.335080 6.190037 5.939858 26 C 11.280838 10.866057 8.499035 7.333470 7.180817 27 C 12.570755 12.058855 9.709660 8.584826 8.346727 28 C 12.874732 12.167449 9.904955 8.852590 8.465664 29 C 11.940609 11.100739 8.933436 7.939700 7.450663 30 C 10.577310 9.797469 7.604967 6.570281 6.121351 31 C 14.269990 13.503936 11.266832 10.247655 9.819890 32 H 1.080236 3.137226 4.463162 4.871250 5.415295 33 H 3.151148 1.079553 2.875935 4.062154 4.426018 34 H 5.111405 5.455361 4.160071 2.758439 2.217991 35 H 7.357926 6.902335 6.352154 5.383923 3.811580 36 H 5.944013 4.883076 2.756833 2.175855 2.211829 37 H 9.280394 9.329735 7.031204 5.733946 5.865828 38 H 11.216999 10.979262 8.583649 7.387448 7.379614 39 H 13.424740 12.994870 10.614519 9.476350 9.296449 40 H 12.362277 11.380562 9.328218 8.420022 7.829803 41 H 9.898657 8.991805 6.910732 5.949467 5.391935 42 H 4.146412 2.666621 1.086123 2.177527 2.913916 43 H 3.904322 3.175802 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728369 2.347078 1.338354 0.000000 21 C 2.639228 3.739881 4.070972 3.655338 2.644567 22 C 3.098715 4.144590 4.660776 4.595732 3.858133 23 C 4.749015 5.604991 6.334500 6.635172 6.124398 24 C 4.811413 5.542686 5.966625 6.145836 5.721628 25 C 6.043981 6.588957 6.820197 7.023089 6.761761 26 C 7.161148 7.706997 8.047633 8.346264 8.090306 27 C 8.347448 8.780953 8.986891 9.287733 9.134586 28 C 8.575624 8.889885 8.868662 9.090903 9.046433 29 C 7.677660 7.950307 7.780295 7.900477 7.887839 30 C 6.370785 6.749047 6.679564 6.776639 6.657975 31 C 9.930886 10.168281 10.061488 10.287628 10.318195 32 H 5.552585 6.185623 6.878982 6.532083 5.709926 33 H 5.514311 6.117230 6.007263 4.923603 3.922184 34 H 1.082048 2.112145 3.396917 3.863786 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478096 4.393595 4.389311 3.711919 2.709431 37 H 5.579438 6.380680 7.197262 7.603379 7.135737 38 H 7.264136 7.900861 8.421284 8.772877 8.435980 39 H 9.232945 9.676689 9.953525 10.304665 10.143023 40 H 8.135394 8.303591 7.946692 7.991660 8.076182 41 H 5.778344 6.116298 5.891997 5.864659 5.767128 42 H 4.308444 5.250512 5.277287 4.279117 2.972929 43 H 4.677027 5.874029 6.294268 5.557453 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093737 4.721155 3.028610 2.508383 1.400587 27 C 7.279504 5.973871 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794514 29 C 6.492412 5.521794 4.950472 3.765377 2.422025 30 C 5.132768 4.136952 3.768392 2.486258 1.400036 31 C 8.829586 7.727410 6.620471 5.705550 4.229765 32 H 6.297055 7.320487 9.048923 9.455299 10.881074 33 H 5.004233 6.457187 8.793357 8.604237 9.780479 34 H 2.955123 3.066158 4.302766 4.668358 5.993456 35 H 4.916758 5.316840 6.744172 6.290544 6.954600 36 H 1.085129 2.129933 4.480062 3.913367 4.952053 37 H 4.931858 3.482863 1.080094 2.211295 2.943436 38 H 6.288320 4.840451 2.737641 2.738092 2.162679 39 H 8.220296 6.865257 5.071065 4.653253 3.404501 40 H 6.953420 6.157558 5.889797 4.632796 3.404734 41 H 4.484229 3.744110 4.035091 2.678957 2.147580 42 H 2.758803 4.154201 6.486343 6.218790 7.371936 43 H 3.081957 4.118638 6.094782 6.157261 7.448079 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914075 13.229640 13.601024 12.716253 11.343650 33 H 11.051743 12.176305 12.170671 11.035415 9.787368 34 H 6.966156 8.225463 8.627769 7.874591 6.549029 35 H 8.135642 8.954007 8.743254 7.664303 6.696475 36 H 6.254276 7.324229 7.326277 6.256814 4.969226 37 H 2.922787 4.252807 5.282606 5.303618 4.304193 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392273 2.144589 1.083313 42 H 8.612766 9.734909 9.782066 8.715179 7.447373 43 H 8.515119 9.743145 10.027318 9.145507 7.828100 31 32 33 34 35 31 C 0.000000 32 H 15.008786 0.000000 33 H 13.459406 4.166778 0.000000 34 H 10.014520 5.505068 6.080286 0.000000 35 H 9.845763 7.895454 7.002112 4.191046 0.000000 36 H 8.644326 6.866969 4.866060 3.964627 5.170745 37 H 6.622292 9.745367 9.771668 5.007318 7.547354 38 H 4.583019 11.782022 11.258138 6.909657 8.579255 39 H 2.675574 14.046867 13.148580 9.030535 9.907975 40 H 2.676266 13.178808 11.221696 8.456162 7.752760 41 H 4.596074 10.709192 8.915574 6.112056 5.939367 42 H 11.090691 5.195540 2.573253 4.784618 6.269205 43 H 11.391888 4.810912 3.530580 4.754607 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591055 2.279940 0.000000 39 H 8.313210 4.706317 2.453945 0.000000 40 H 6.588363 6.321218 4.956457 4.302971 0.000000 41 H 4.192246 4.776104 4.296115 4.955309 2.475528 42 H 2.492069 7.491975 8.824310 10.689310 8.994939 43 H 3.226170 6.971183 8.516674 10.593764 9.603684 41 42 43 41 H 0.000000 42 H 6.655149 0.000000 43 H 7.230182 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257171 0.0643487 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7246903583 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6905467091 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2133 1842. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2248 2157. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001340 -0.000000242 -0.000000162 2 9 -0.000000138 -0.000001700 0.000000011 3 9 -0.000001219 0.000001093 0.000000047 4 8 0.000001210 0.000000673 -0.000000019 5 1 0.000001299 0.000000858 -0.000000089 6 7 -0.000000035 0.000002072 0.000000151 7 7 0.000000847 0.000001372 -0.000000085 8 7 0.000000089 0.000001817 0.000000047 9 7 -0.000000005 -0.000000131 -0.000000045 10 7 -0.000001218 -0.000001881 0.000000111 11 6 0.000000843 0.000001694 0.000000016 12 6 0.000000281 0.000001965 -0.000000096 13 6 0.000000210 0.000001745 0.000000050 14 6 0.000000272 0.000000656 -0.000000148 15 6 -0.000000011 0.000000410 0.000000153 16 6 -0.000000068 -0.000000538 -0.000000071 17 6 -0.000000577 -0.000001128 0.000000015 18 6 -0.000001087 -0.000000776 0.000000122 19 6 -0.000001559 -0.000000410 0.000000145 20 6 -0.000001051 0.000000657 0.000000002 21 6 -0.000000016 0.000000599 -0.000000029 22 6 0.000000452 0.000000018 0.000000040 23 6 0.000001344 -0.000000718 -0.000000074 24 6 0.000000362 -0.000000581 -0.000000060 25 6 0.000000167 -0.000000842 -0.000000049 26 6 0.000000630 -0.000001203 -0.000000032 27 6 0.000000315 -0.000001253 -0.000000008 28 6 -0.000000609 -0.000001366 0.000000169 29 6 -0.000001107 -0.000001222 0.000000190 30 6 -0.000000683 -0.000000788 0.000000042 31 6 -0.000000696 -0.000001884 -0.000000289 32 1 0.000001120 0.000001458 -0.000000068 33 1 -0.000000629 0.000002420 0.000000104 34 1 0.000000631 -0.000000715 -0.000000059 35 1 -0.000001673 -0.000001383 0.000000132 36 1 -0.000000376 0.000000920 0.000000085 37 1 0.000001630 -0.000001073 -0.000000135 38 1 0.000001248 -0.000001335 -0.000000133 39 1 0.000000656 -0.000001775 -0.000000094 40 1 -0.000001645 -0.000001007 0.000000073 41 1 -0.000001026 -0.000000517 0.000000027 42 1 -0.000000291 0.000001995 0.000000059 43 1 0.000000772 0.000002044 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002420 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 0.000000309 RMS 0.000000090 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= 2.00D-11 DEPred=-7.83D-12 R=-2.55D+00 Trust test=-2.55D+00 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-2.06539995D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16959 0.83041 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 -0.00000 0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 -0.00000 0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 -0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 -0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 -0.00000 0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 -0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 -0.00000 0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 -0.00000 0.00000 2.05248 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 -0.00000 0.00000 -0.00000 2.97854 R22 2.77334 0.00000 0.00000 -0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 -0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 -0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 -0.00000 0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 -0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 -0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 0.00000 0.00000 -0.00000 0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 0.00000 -0.00000 2.58413 R35 2.04108 0.00000 0.00000 -0.00000 0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 -0.00000 0.00000 2.04898 R41 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 -0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 -0.00000 0.00000 1.91029 A6 2.09533 0.00000 0.00000 -0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 0.00000 -0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 0.00000 -0.00000 0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 0.00000 -0.00000 1.92621 A13 2.21286 0.00000 -0.00000 0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 -0.00000 0.00000 2.14411 A15 1.92439 -0.00000 0.00000 0.00000 0.00000 1.92440 A16 1.89002 -0.00000 -0.00000 0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 -0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 -0.00000 0.00000 1.87555 A20 1.90564 0.00000 0.00000 -0.00000 0.00000 1.90564 A21 1.97542 -0.00000 -0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 0.00000 -0.00000 -0.00000 -0.00000 2.11435 A25 2.11269 0.00000 -0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 -0.00000 0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 0.00000 -0.00000 0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 0.00000 -0.00000 2.07616 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09810 A32 2.08312 0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 -0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 -0.00000 0.00000 2.10759 A35 2.07551 0.00000 -0.00000 0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 -0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 0.00000 2.06090 A39 2.16626 -0.00000 0.00000 -0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 -0.00000 0.00000 2.11886 A41 2.05895 -0.00000 0.00000 -0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 -0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 -0.00000 0.00000 2.02696 A46 2.12946 0.00000 -0.00000 -0.00000 -0.00000 2.12946 A47 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 -0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 -0.00000 0.00000 2.09550 A52 1.93177 0.00000 -0.00000 0.00000 -0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 -0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 -0.00000 0.00000 2.08788 A60 2.07705 -0.00000 0.00000 0.00000 0.00000 2.07705 A61 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 0.00000 -0.00000 0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 -0.00000 0.00000 2.09371 A70 2.08846 0.00000 0.00000 -0.00000 0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 0.00000 -0.00000 0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 0.00000 -0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84933 -0.00000 -0.00001 0.00000 -0.00000 -0.84934 D6 1.68033 0.00000 -0.00001 0.00000 -0.00000 1.68032 D7 2.90251 -0.00000 -0.00001 0.00000 -0.00000 2.90251 D8 -0.00796 0.00000 0.00000 -0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 -0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 -0.00000 0.00000 3.11802 D14 0.00550 0.00000 0.00000 -0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 -0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 -0.00000 0.00000 -0.00421 D17 3.13527 0.00000 -0.00000 0.00000 0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 -0.00001 0.00000 -0.00000 0.01966 D20 -0.84167 0.00000 0.00001 -0.00000 0.00001 -0.84166 D21 -2.99533 0.00000 0.00001 -0.00000 0.00001 -2.99532 D22 1.21492 0.00000 0.00001 -0.00000 0.00001 1.21493 D23 2.27160 0.00000 0.00002 -0.00001 0.00001 2.27162 D24 0.11795 0.00000 0.00002 -0.00001 0.00001 0.11796 D25 -1.95499 0.00000 0.00002 -0.00001 0.00001 -1.95498 D26 -0.00365 0.00000 0.00000 -0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 -0.00000 0.00000 0.00000 -3.13043 D28 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 -0.00000 0.00000 -3.13482 D30 1.17678 0.00000 0.00000 -0.00000 -0.00000 1.17678 D31 -1.31005 0.00000 -0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61581 0.00000 -0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 0.00000 0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 0.00000 -0.00000 -0.00000 -0.00000 0.80093 D35 -0.50483 0.00000 -0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89807 0.00000 0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 0.00000 -0.00000 -0.00000 -0.00000 2.89829 D38 1.59253 0.00000 -0.00000 -0.00000 -0.00000 1.59253 D39 -0.03307 0.00000 0.00000 -0.00000 0.00000 -0.03307 D40 -2.58384 0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 -0.00000 0.00000 -0.00000 0.00000 2.44362 D42 -0.10716 -0.00000 0.00000 0.00000 0.00000 -0.10715 D43 0.08074 0.00000 -0.00000 0.00000 -0.00000 0.08074 D44 2.67714 0.00000 -0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 -0.00000 -0.00000 0.00000 -0.00000 -2.87880 D48 0.27920 -0.00000 -0.00000 0.00000 -0.00000 0.27919 D49 -0.25760 -0.00000 -0.00000 0.00000 -0.00000 -0.25761 D50 2.90040 0.00000 -0.00000 0.00000 -0.00000 2.90039 D51 2.30480 -0.00000 -0.00001 0.00000 -0.00000 2.30480 D52 -0.82038 0.00000 -0.00000 0.00000 -0.00000 -0.82039 D53 0.02713 0.00000 0.00001 -0.00000 0.00001 0.02713 D54 3.06911 -0.00000 0.00000 -0.00000 0.00000 3.06912 D55 -2.54457 0.00000 0.00001 -0.00000 0.00001 -2.54456 D56 0.49742 0.00000 0.00000 -0.00000 0.00000 0.49742 D57 1.18261 0.00000 0.00001 -0.00000 0.00001 1.18261 D58 -2.05859 0.00000 0.00001 -0.00000 0.00001 -2.05859 D59 -0.23421 0.00000 0.00000 -0.00000 0.00000 -0.23421 D60 -2.57215 0.00000 0.00000 -0.00000 0.00000 -2.57214 D61 2.28111 0.00000 0.00000 -0.00000 0.00000 2.28111 D62 -0.05683 0.00000 0.00000 -0.00000 0.00000 -0.05683 D63 3.12939 0.00000 0.00000 -0.00000 0.00000 3.12940 D64 -0.20668 0.00000 0.00000 -0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 -0.00000 0.00000 -0.00000 2.91833 D67 -2.84724 0.00000 0.00000 -0.00000 0.00000 -2.84724 D68 0.46482 -0.00000 0.00000 0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 -0.00000 -0.00000 2.70798 D73 2.79024 -0.00000 -0.00001 0.00000 -0.00000 2.79024 D74 -0.24872 0.00000 -0.00000 0.00000 -0.00000 -0.24872 D75 -0.05480 0.00000 0.00001 0.00000 0.00001 -0.05478 D76 3.07013 0.00000 0.00001 0.00000 0.00001 3.07014 D77 1.28101 0.00000 0.00001 0.00000 0.00001 1.28103 D78 -1.87724 0.00000 0.00001 0.00000 0.00001 -1.87723 D79 -2.67223 0.00000 0.00001 0.00000 0.00001 -2.67222 D80 0.45269 0.00000 0.00001 0.00000 0.00001 0.45271 D81 0.00751 -0.00000 -0.00000 0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 -0.00000 0.00000 -0.00000 3.13898 D83 -3.12192 0.00000 0.00000 0.00000 0.00000 -3.12192 D84 0.00956 -0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95258 0.00000 0.00001 0.00000 0.00001 -2.95257 D86 0.18958 0.00000 0.00001 0.00000 0.00001 0.18959 D87 0.19955 0.00000 0.00001 0.00000 0.00001 0.19956 D88 -2.94147 0.00000 0.00001 0.00000 0.00001 -2.94146 D89 -3.13207 0.00000 0.00000 -0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 -0.00000 0.00000 0.02179 D91 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12472 0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 0.00000 -0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 0.00000 0.00000 -0.00166 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 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 0.000017 0.000004 NO Predicted change in Energy=-3.929671D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721803 5.243767 7.310621 2 9 0 -1.084183 8.017426 3.886596 3 9 0 3.937965 9.708414 4.055844 4 8 0 3.114104 5.633792 4.849461 5 1 0 3.284145 5.418553 3.910719 6 7 0 5.213053 7.482201 0.928340 7 7 0 4.354766 6.046540 2.436333 8 7 0 4.959650 7.083872 3.063287 9 7 0 2.065429 7.505619 8.473205 10 7 0 -0.534356 9.408723 15.377006 11 6 0 4.530797 6.334515 1.159230 12 6 0 5.460312 7.926982 2.149620 13 6 0 4.959977 7.156857 4.514395 14 6 0 3.561063 6.918545 5.052948 15 6 0 2.448738 8.030804 4.953218 16 6 0 1.090563 7.559623 4.614006 17 6 0 0.150177 8.435683 4.211100 18 6 0 0.392171 9.854497 4.357296 19 6 0 1.681675 10.263474 4.334110 20 6 0 2.691143 9.395234 4.469474 21 6 0 3.116197 7.540181 6.305733 22 6 0 2.334980 6.873596 7.367695 23 6 0 1.062596 5.467380 8.877203 24 6 0 1.343717 6.721204 9.345026 25 6 0 0.941889 7.282065 10.649763 26 6 0 0.408162 6.470608 11.658880 27 6 0 0.024715 7.012443 12.875010 28 6 0 0.177398 8.385444 13.100766 29 6 0 0.716138 9.205946 12.103696 30 6 0 1.093982 8.652878 10.890259 31 6 0 -0.216158 8.951374 14.359648 32 1 0 4.154097 5.693285 0.375756 33 1 0 5.983942 8.833293 2.413906 34 1 0 0.855414 6.507555 4.707206 35 1 0 -0.445394 10.491014 4.637767 36 1 0 3.761024 8.313043 6.711181 37 1 0 0.503658 4.675711 9.354121 38 1 0 0.298286 5.402919 11.505198 39 1 0 -0.386249 6.376963 13.651007 40 1 0 0.835030 10.268808 12.280761 41 1 0 1.511578 9.282068 10.113536 42 1 0 5.357473 8.124369 4.806936 43 1 0 5.603531 6.368729 4.913137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224049 0.000000 3 F 5.952985 5.301891 0.000000 4 O 2.854458 4.922848 4.232154 0.000000 5 H 3.745771 5.083012 4.341826 0.977998 0.000000 6 N 7.611368 6.978031 4.045139 4.816368 4.107787 7 N 5.597823 5.964044 4.025651 2.744593 1.927280 8 N 5.648848 6.170679 2.986174 2.949439 2.509730 9 N 2.566253 5.587395 5.279373 4.211291 5.163080 10 N 9.354340 11.587387 12.176214 11.763952 12.727064 11 C 6.849803 6.465193 4.486092 4.014454 3.156552 12 C 6.914624 6.771682 3.020717 4.248830 3.758908 13 C 4.686637 6.137311 2.786616 2.416453 2.488883 14 C 3.359293 4.913881 2.986577 1.375416 1.905609 15 C 3.722011 3.690445 2.416083 2.489808 2.934035 16 C 3.610179 2.338424 3.610616 2.803388 3.144931 17 C 4.718620 1.343088 3.998911 4.128313 4.360625 18 C 5.634615 2.403332 3.561582 5.046335 5.314183 19 C 5.835983 3.590957 2.340164 4.873541 5.120589 20 C 5.123126 4.060934 1.350458 3.804173 4.059292 21 C 2.868389 4.870645 3.230873 2.398969 3.203998 22 C 1.742294 5.011693 4.644794 2.913014 3.868946 23 C 1.714274 6.001462 7.035597 4.523171 5.440922 24 C 2.542552 6.113047 6.605225 4.952457 5.915560 25 C 3.989084 7.098320 7.638286 6.409276 7.373842 26 C 4.705120 8.064003 8.986048 7.374996 8.331393 27 C 6.080358 9.112148 10.017958 8.709445 9.670723 28 C 6.766174 9.307414 9.884470 9.180407 10.144520 29 C 6.299508 8.495556 8.683351 8.434124 9.384236 30 C 4.982972 7.362030 7.477408 7.048901 7.998228 31 C 8.197001 10.550381 11.135449 10.608517 11.572081 32 H 7.362776 6.720655 5.450782 4.593382 3.650788 33 H 7.418110 7.265869 2.765469 4.940113 4.603238 34 H 3.020855 2.591360 4.491312 2.425980 2.778317 35 H 6.274910 2.662883 4.490538 6.025566 6.337816 36 H 3.733390 5.616199 3.004861 3.326092 4.055622 37 H 2.445906 6.601676 8.074300 5.293799 6.157398 38 H 4.432404 8.172513 9.342239 7.230558 8.160375 39 H 6.777058 9.925822 11.039228 9.501157 10.452921 40 H 7.123180 8.900230 8.808604 9.049959 9.979015 41 H 4.920204 6.863823 6.539477 6.602158 7.519553 42 H 5.271092 6.507949 2.255736 3.352237 3.524675 43 H 4.699073 6.964015 3.829172 2.596428 2.699487 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175150 6.619199 6.149926 0.000000 10 N 15.668699 14.236179 13.682715 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402977 12 C 1.323061 2.200113 1.340256 7.189611 14.597786 13 C 3.609666 2.432576 1.452942 4.916525 12.379617 14 C 4.478746 2.870022 2.437647 3.778854 11.382426 15 C 4.913455 3.728935 3.282255 3.579533 10.929450 16 C 5.530375 4.205556 4.195343 3.980791 11.040910 17 C 6.108875 5.151347 5.126002 4.764321 11.229108 18 C 6.373886 5.821752 5.496607 5.025707 11.067574 19 C 5.639626 5.341302 4.740251 4.988501 11.295439 20 C 4.749669 4.256179 3.530705 4.471244 11.374457 21 C 5.772046 4.328657 3.757657 2.408992 9.955199 22 C 7.079477 5.392762 5.045892 1.301639 8.877445 23 C 9.190768 7.256625 7.183431 2.307229 7.767360 24 C 9.294701 7.566480 7.257185 1.377042 6.865472 25 C 10.620214 8.979681 8.586984 2.459618 5.389694 26 C 11.800627 10.040463 9.745581 3.737152 4.831700 27 C 13.033129 11.342323 10.983105 4.876846 3.509231 28 C 13.203849 11.689782 11.194419 5.074749 2.595180 29 C 12.168900 10.801823 10.209779 4.229913 3.509901 30 C 10.843295 9.428392 8.869422 2.846412 4.832565 31 C 14.561415 13.095680 12.565202 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556621 16.150033 33 H 2.150959 3.228113 2.128696 7.337068 14.521064 34 H 5.849681 4.197006 4.458627 4.079585 11.144185 35 H 7.404784 6.902260 6.580433 5.470594 10.794004 36 H 6.019961 4.874822 4.031711 2.575209 9.733824 37 H 10.052292 8.035297 8.076490 3.350152 7.730073 38 H 11.846868 9.955581 9.788758 4.091103 5.632997 39 H 13.944174 12.180120 11.881842 5.839026 3.491787 40 H 12.482376 11.275143 10.588585 4.862775 3.493093 41 H 10.065200 8.802943 8.150292 2.480566 5.648540 42 H 3.934049 3.307953 2.069108 4.966079 12.169207 43 H 4.155827 2.792450 2.085175 5.146336 12.506310 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612949 1.517824 0.000000 15 C 4.648302 4.115887 2.694935 1.576178 0.000000 16 C 5.027085 5.030195 3.891595 2.589792 1.477063 17 C 5.737478 5.718917 4.986137 3.826822 2.449091 18 C 6.304453 5.854503 5.307240 4.375572 2.812551 19 C 5.799490 4.950686 4.520049 3.903509 2.440593 20 C 4.869296 3.899460 3.187469 2.689088 1.467800 21 C 5.471857 4.787250 2.599106 1.467586 1.586037 22 C 6.607364 6.172976 3.887437 2.619801 2.679882 23 C 8.505730 8.405351 6.089171 4.793031 4.887759 24 C 8.792853 8.377000 6.049969 4.835029 4.714244 25 C 10.190600 9.648031 7.335083 6.190037 5.939851 26 C 11.280838 10.866061 8.499037 7.333470 7.180813 27 C 12.570755 12.058860 9.709663 8.584826 8.346721 28 C 12.874731 12.167456 9.904961 8.852591 8.465654 29 C 11.940607 11.100747 8.933445 7.939702 7.450651 30 C 10.577308 9.797476 7.604974 6.570282 6.121340 31 C 14.269988 13.503943 11.266839 10.247657 9.819880 32 H 1.080236 3.137226 4.463162 4.871249 5.415293 33 H 3.151148 1.079554 2.875935 4.062160 4.426033 34 H 5.111410 5.455374 4.160072 2.758439 2.217991 35 H 7.357933 6.902355 6.352154 5.383922 3.811579 36 H 5.944013 4.883080 2.756832 2.175855 2.211829 37 H 9.280395 9.329739 7.031203 5.733945 5.865828 38 H 11.217000 10.979265 8.583647 7.387447 7.379612 39 H 13.424740 12.994874 10.614521 9.476350 9.296445 40 H 12.362274 11.380571 9.328229 8.420024 7.829789 41 H 9.898654 8.991814 6.910742 5.949469 5.391921 42 H 4.146411 2.666620 1.086123 2.177527 2.913914 43 H 3.904324 3.175797 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781828 2.387768 1.353005 0.000000 20 C 2.439716 2.728370 2.347079 1.338353 0.000000 21 C 2.639226 3.739879 4.070969 3.655336 2.644568 22 C 3.098711 4.144583 4.660770 4.595728 3.858133 23 C 4.749011 5.604984 6.334495 6.635169 6.124400 24 C 4.811401 5.542669 5.966608 6.145825 5.721625 25 C 6.043964 6.588932 6.820172 7.023073 6.761756 26 C 7.161137 7.706978 8.047615 8.346253 8.090303 27 C 8.347433 8.780928 8.986866 9.287718 9.134581 28 C 8.575602 8.889850 8.868626 9.090881 9.046424 29 C 7.677632 7.950264 7.780251 7.900449 7.887828 30 C 6.370759 6.749008 6.679524 6.776614 6.657965 31 C 9.930862 10.168243 10.061448 10.287603 10.318185 32 H 5.552587 6.185627 6.878985 6.532080 5.709920 33 H 5.514330 6.117256 6.007290 4.923627 3.922202 34 H 1.082048 2.112145 3.396918 3.863785 3.430029 35 H 3.309498 2.182002 1.088730 2.160649 3.326698 36 H 3.478095 4.393593 4.389308 3.711919 2.709434 37 H 5.579436 6.380675 7.197258 7.603377 7.135739 38 H 7.264132 7.900853 8.421275 8.772871 8.435980 39 H 9.232933 9.676670 9.953504 10.304652 10.143020 40 H 8.135362 8.303541 7.946639 7.991626 8.076168 41 H 5.778313 6.116252 5.891948 5.864627 5.767115 42 H 4.308443 5.250512 5.277286 4.279115 2.972927 43 H 4.677028 5.874030 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539610 1.475930 0.000000 26 C 6.093737 4.721155 3.028610 2.508383 1.400587 27 C 7.279504 5.973871 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794514 29 C 6.492414 5.521795 4.950471 3.765377 2.422025 30 C 5.132770 4.136953 3.768391 2.486258 1.400036 31 C 8.829587 7.727410 6.620470 5.705550 4.229765 32 H 6.297054 7.320486 9.048923 9.455297 10.881071 33 H 5.004240 6.457194 8.793363 8.604245 9.780488 34 H 2.955122 3.066154 4.302762 4.668346 5.993440 35 H 4.916753 5.316831 6.744164 6.290522 6.954567 36 H 1.085129 2.129933 4.480062 3.913369 4.952057 37 H 4.931858 3.482863 1.080094 2.211295 2.943436 38 H 6.288319 4.840449 2.737642 2.738092 2.162679 39 H 8.220296 6.865257 5.071065 4.653253 3.404501 40 H 6.953423 6.157559 5.889796 4.632796 3.404734 41 H 4.484232 3.744111 4.035089 2.678957 2.147580 42 H 2.758802 4.154201 6.486342 6.218792 7.371940 43 H 3.081956 4.118637 6.094780 6.157264 7.448085 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914073 13.229638 13.601020 12.716247 11.343644 33 H 11.051749 12.176313 12.170682 11.035428 9.787381 34 H 6.966145 8.225448 8.627747 7.874565 6.549005 35 H 8.135616 8.953973 8.743206 7.664245 6.696423 36 H 6.254277 7.324231 7.326282 6.256823 4.969235 37 H 2.922788 4.252807 5.282605 5.303616 4.304191 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392273 2.144589 1.083313 42 H 8.612767 9.734912 9.782074 8.715189 7.447382 43 H 8.515122 9.743151 10.027330 9.145522 7.828114 31 32 33 34 35 31 C 0.000000 32 H 15.008780 0.000000 33 H 13.459418 4.166778 0.000000 34 H 10.014497 5.505070 6.080302 0.000000 35 H 9.845710 7.895458 7.002140 4.191046 0.000000 36 H 8.644332 6.866967 4.866066 3.964627 5.170740 37 H 6.622290 9.745368 9.771673 5.007315 7.547347 38 H 4.583019 11.782023 11.258142 6.909654 8.579241 39 H 2.675574 14.046866 13.148587 9.030524 9.907947 40 H 2.676266 13.178799 11.221712 8.456132 7.752690 41 H 4.596074 10.709184 8.915590 6.112027 5.939304 42 H 11.090699 5.195540 2.573252 4.784618 6.269202 43 H 11.391901 4.810915 3.530572 4.754608 7.325200 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591052 2.279944 0.000000 39 H 8.313210 4.706318 2.453945 0.000000 40 H 6.588374 6.321216 4.956457 4.302970 0.000000 41 H 4.192258 4.776101 4.296115 4.955309 2.475528 42 H 2.492067 7.491973 8.824307 10.689311 8.994953 43 H 3.226167 6.971181 8.516672 10.593768 9.603703 41 42 43 41 H 0.000000 42 H 6.655162 0.000000 43 H 7.230199 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257177 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7250926673 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6909490097 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2653. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3446 1163. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1738. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3228 3102. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001343 -0.000000245 -0.000000131 2 9 -0.000000259 -0.000001749 -0.000000045 3 9 -0.000001164 0.000001174 0.000000126 4 8 0.000001150 0.000000657 -0.000000050 5 1 0.000001295 0.000000774 -0.000000107 6 7 0.000000053 0.000002047 0.000000022 7 7 0.000001015 0.000001428 -0.000000039 8 7 0.000000278 0.000001811 0.000000049 9 7 0.000000033 -0.000000147 -0.000000039 10 7 -0.000001132 -0.000001935 0.000000064 11 6 0.000000789 0.000001607 -0.000000060 12 6 -0.000000100 0.000002081 0.000000087 13 6 0.000000278 0.000001714 -0.000000013 14 6 0.000000402 0.000000892 -0.000000014 15 6 -0.000000346 0.000000255 -0.000000054 16 6 0.000000099 -0.000000508 0.000000016 17 6 -0.000000382 -0.000000995 0.000000070 18 6 -0.000001358 -0.000001042 0.000000099 19 6 -0.000001467 0.000000019 0.000000085 20 6 -0.000000986 0.000000275 0.000000133 21 6 0.000000033 0.000000541 0.000000024 22 6 0.000000414 0.000000081 -0.000000002 23 6 0.000001206 -0.000000735 -0.000000113 24 6 0.000000476 -0.000000559 -0.000000055 25 6 0.000000130 -0.000000877 -0.000000016 26 6 0.000000571 -0.000001217 -0.000000064 27 6 0.000000275 -0.000001459 -0.000000064 28 6 -0.000000531 -0.000001404 0.000000045 29 6 -0.000000994 -0.000001110 0.000000088 30 6 -0.000000644 -0.000000776 0.000000046 31 6 -0.000000852 -0.000001722 -0.000000013 32 1 0.000001172 0.000001437 -0.000000068 33 1 -0.000000686 0.000002424 0.000000092 34 1 0.000000643 -0.000000625 -0.000000055 35 1 -0.000001645 -0.000001378 0.000000066 36 1 -0.000000409 0.000000932 0.000000046 37 1 0.000001640 -0.000001073 -0.000000144 38 1 0.000001201 -0.000001290 -0.000000127 39 1 0.000000624 -0.000001776 -0.000000083 40 1 -0.000001593 -0.000001009 0.000000103 41 1 -0.000001006 -0.000000521 0.000000060 42 1 -0.000000290 0.000001933 0.000000060 43 1 0.000000724 0.000002066 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002424 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000027 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= -4.09D-12 DEPred=-3.93D-11 R= 1.04D-01 Trust test= 1.04D-01 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.51701170D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82665 0.17335 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 0.00000 -0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 -0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 0.00000 -0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86827 -0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 0.00000 -0.00000 0.00000 0.00000 2.06517 R21 2.97854 -0.00000 0.00000 0.00000 0.00000 2.97855 R22 2.77334 -0.00000 -0.00000 -0.00000 -0.00000 2.77334 R23 2.79124 -0.00000 -0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 -0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 0.00000 0.00000 -0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 0.00000 0.00000 2.61820 R40 2.04898 0.00000 -0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 -0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 -0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 0.00000 0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 -0.00000 0.00000 0.00000 2.12389 A12 1.92621 -0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 -0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92440 -0.00000 -0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 -0.00000 0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 -0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 0.00000 -0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 0.00000 -0.00000 -0.00000 2.11435 A25 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 -0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09810 0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 0.00000 -0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 -0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 -0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 -0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12946 0.00000 0.00000 -0.00000 -0.00000 2.12946 A47 1.92664 -0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 -0.00000 0.00000 0.00000 1.99233 A50 2.19525 0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 0.00000 -0.00000 0.00000 0.00000 2.10238 A54 2.24898 0.00000 0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 -0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 -0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 0.00000 0.00000 2.08788 A60 2.07705 -0.00000 -0.00000 0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 0.00000 -0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 -0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 -0.00000 0.00000 -0.00000 0.00000 2.09549 A67 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 -0.00000 0.00000 2.09245 A69 2.09371 0.00000 -0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 -0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 0.00000 -0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 -0.00000 0.00000 0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 0.00000 0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 0.00000 -0.00000 0.00000 3.12291 D5 -0.84934 0.00000 0.00000 0.00000 0.00000 -0.84934 D6 1.68032 -0.00000 0.00000 0.00000 0.00000 1.68032 D7 2.90251 0.00000 0.00000 0.00000 0.00000 2.90251 D8 -0.00796 0.00000 -0.00000 0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 0.00000 -0.00000 0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 -0.00000 0.00000 -0.00074 D13 3.11802 -0.00000 -0.00000 -0.00000 -0.00000 3.11802 D14 0.00550 -0.00000 -0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 0.00000 -0.00000 0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01966 -0.00000 0.00000 0.00000 0.00000 0.01966 D20 -0.84166 -0.00000 -0.00000 -0.00000 -0.00001 -0.84167 D21 -2.99532 -0.00000 -0.00000 -0.00000 -0.00001 -2.99532 D22 1.21493 -0.00000 -0.00000 -0.00000 -0.00001 1.21492 D23 2.27162 -0.00000 -0.00000 -0.00000 -0.00001 2.27161 D24 0.11796 -0.00000 -0.00000 -0.00000 -0.00001 0.11796 D25 -1.95498 -0.00000 -0.00000 -0.00001 -0.00001 -1.95499 D26 -0.00365 0.00000 -0.00000 0.00000 0.00000 -0.00365 D27 -3.13043 -0.00000 -0.00000 0.00000 0.00000 -3.13043 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 0.00000 -0.00000 -0.00000 1.17678 D31 -1.31006 -0.00000 0.00000 0.00000 0.00000 -1.31006 D32 -2.61582 0.00000 0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 -0.00000 0.00000 -0.00000 0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 0.00000 0.00000 0.80093 D35 -0.50483 -0.00000 0.00000 0.00000 0.00000 -0.50483 D36 -0.89807 -0.00000 0.00000 0.00000 0.00000 -0.89807 D37 2.89829 -0.00000 0.00000 0.00000 0.00000 2.89829 D38 1.59253 0.00000 0.00000 0.00000 0.00000 1.59253 D39 -0.03307 0.00000 -0.00000 0.00000 -0.00000 -0.03307 D40 -2.58384 -0.00000 -0.00000 0.00000 -0.00000 -2.58384 D41 2.44362 0.00000 -0.00000 -0.00000 -0.00000 2.44362 D42 -0.10715 -0.00000 -0.00000 -0.00000 -0.00000 -0.10716 D43 0.08074 -0.00000 0.00000 -0.00000 0.00000 0.08074 D44 2.67714 -0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 0.00000 0.00000 0.00000 0.00000 -2.87880 D48 0.27919 0.00000 0.00000 0.00000 0.00000 0.27920 D49 -0.25761 0.00000 0.00000 0.00000 0.00000 -0.25760 D50 2.90039 0.00000 0.00000 0.00000 0.00000 2.90040 D51 2.30480 0.00000 0.00000 0.00000 0.00000 2.30481 D52 -0.82039 0.00000 0.00000 0.00000 0.00000 -0.82038 D53 0.02713 0.00000 -0.00000 -0.00001 -0.00001 0.02713 D54 3.06912 -0.00000 -0.00000 -0.00000 -0.00000 3.06911 D55 -2.54456 -0.00000 -0.00000 -0.00000 -0.00001 -2.54457 D56 0.49742 -0.00000 -0.00000 -0.00000 -0.00000 0.49742 D57 1.18261 -0.00000 -0.00000 -0.00001 -0.00001 1.18261 D58 -2.05859 -0.00000 -0.00000 -0.00000 -0.00001 -2.05859 D59 -0.23421 -0.00000 -0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57214 -0.00000 -0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 -0.00000 0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 -0.00000 0.00000 0.00000 -0.05683 D63 3.12940 -0.00000 -0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 -0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 0.00000 -0.00000 -0.00000 -0.00000 -2.84724 D68 0.46482 -0.00000 -0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00000 0.00000 2.70798 D73 2.79024 0.00000 0.00000 0.00000 0.00000 2.79024 D74 -0.24872 0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05478 -0.00000 -0.00000 0.00000 0.00000 -0.05478 D76 3.07014 -0.00000 -0.00000 0.00000 0.00000 3.07014 D77 1.28103 -0.00000 -0.00000 0.00000 0.00000 1.28103 D78 -1.87723 -0.00000 -0.00000 0.00000 0.00000 -1.87723 D79 -2.67222 -0.00000 -0.00000 0.00000 -0.00000 -2.67222 D80 0.45271 -0.00000 -0.00000 0.00000 -0.00000 0.45271 D81 0.00751 0.00000 0.00000 -0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12192 -0.00000 -0.00000 0.00000 0.00000 -3.12192 D84 0.00956 0.00000 -0.00000 0.00000 0.00000 0.00956 D85 -2.95257 -0.00000 -0.00000 0.00000 0.00000 -2.95257 D86 0.18959 -0.00000 -0.00000 0.00000 0.00000 0.18959 D87 0.19956 -0.00000 -0.00000 0.00000 0.00000 0.19956 D88 -2.94146 -0.00000 -0.00000 0.00000 0.00000 -2.94146 D89 -3.13207 -0.00000 -0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 -0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 0.00000 0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 0.00000 0.00000 -0.00000 0.00000 -0.00437 D105 0.00335 -0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 0.00000 0.00149 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 0.000004 0.000004 NO Predicted change in Energy=-3.023831D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721802 5.243767 7.310621 2 9 0 -1.084179 8.017426 3.886588 3 9 0 3.937969 9.708416 4.055854 4 8 0 3.114104 5.633792 4.849462 5 1 0 3.284146 5.418553 3.910720 6 7 0 5.213045 7.482204 0.928341 7 7 0 4.354769 6.046536 2.436335 8 7 0 4.959649 7.083871 3.063288 9 7 0 2.065428 7.505619 8.473206 10 7 0 -0.534352 9.408722 15.377008 11 6 0 4.530796 6.334514 1.159231 12 6 0 5.460305 7.926985 2.149620 13 6 0 4.959977 7.156856 4.514396 14 6 0 3.561064 6.918544 5.052949 15 6 0 2.448738 8.030805 4.953219 16 6 0 1.090564 7.559624 4.614005 17 6 0 0.150180 8.435684 4.211094 18 6 0 0.392174 9.854497 4.357287 19 6 0 1.681678 10.263476 4.334106 20 6 0 2.691144 9.395235 4.469476 21 6 0 3.116198 7.540180 6.305734 22 6 0 2.334979 6.873596 7.367695 23 6 0 1.062594 5.467381 8.877203 24 6 0 1.343716 6.721204 9.345026 25 6 0 0.941888 7.282064 10.649763 26 6 0 0.408162 6.470607 11.658881 27 6 0 0.024717 7.012442 12.875012 28 6 0 0.177399 8.385443 13.100768 29 6 0 0.716137 9.205946 12.103697 30 6 0 1.093981 8.652878 10.890259 31 6 0 -0.216155 8.951373 14.359649 32 1 0 4.154098 5.693282 0.375758 33 1 0 5.983930 8.833299 2.413906 34 1 0 0.855415 6.507557 4.707208 35 1 0 -0.445392 10.491015 4.637752 36 1 0 3.761024 8.313042 6.711182 37 1 0 0.503656 4.675711 9.354121 38 1 0 0.298287 5.402919 11.505199 39 1 0 -0.386247 6.376962 13.651009 40 1 0 0.835029 10.268808 12.280761 41 1 0 1.511576 9.282068 10.113536 42 1 0 5.357474 8.124367 4.806937 43 1 0 5.603531 6.368728 4.913137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224052 0.000000 3 F 5.952982 5.301893 0.000000 4 O 2.854458 4.922846 4.232154 0.000000 5 H 3.745771 5.083010 4.341828 0.977998 0.000000 6 N 7.611365 6.978017 4.045143 4.816365 4.107784 7 N 5.597823 5.964042 4.025659 2.744594 1.927280 8 N 5.648847 6.170673 2.986177 2.949438 2.509728 9 N 2.566253 5.587399 5.279367 4.211291 5.163080 10 N 9.354340 11.587397 12.176206 11.763951 12.727064 11 C 6.849801 6.465185 4.486099 4.014453 3.156550 12 C 6.914622 6.771669 3.020717 4.248828 3.758905 13 C 4.686637 6.137308 2.786615 2.416453 2.488882 14 C 3.359293 4.913880 2.986576 1.375416 1.905609 15 C 3.722011 3.690445 2.416082 2.489809 2.934037 16 C 3.610179 2.338424 3.610617 2.803387 3.144932 17 C 4.718623 1.343088 3.998912 4.128311 4.360625 18 C 5.634619 2.403332 3.561582 5.046334 5.314182 19 C 5.835986 3.590958 2.340164 4.873542 5.120590 20 C 5.123126 4.060934 1.350458 3.804174 4.059293 21 C 2.868389 4.870646 3.230869 2.398969 3.203998 22 C 1.742294 5.011696 4.644789 2.913013 3.868947 23 C 1.714274 6.001467 7.035593 4.523171 5.440922 24 C 2.542552 6.113052 6.605219 4.952457 5.915560 25 C 3.989084 7.098326 7.638280 6.409276 7.373843 26 C 4.705120 8.064011 8.986042 7.374996 8.331393 27 C 6.080358 9.112157 10.017952 8.709445 9.670724 28 C 6.766174 9.307423 9.884463 9.180406 10.144520 29 C 6.299508 8.495563 8.683343 8.434124 9.384236 30 C 4.982972 7.362037 7.477401 7.048901 7.998228 31 C 8.197001 10.550390 11.135442 10.608517 11.572081 32 H 7.362775 6.720649 5.450791 4.593382 3.650787 33 H 7.418106 7.265852 2.765462 4.940110 4.603235 34 H 3.020853 2.591360 4.491314 2.425979 2.778320 35 H 6.274917 2.662882 4.490537 6.025567 6.337816 36 H 3.733391 5.616201 3.004853 3.326092 4.055622 37 H 2.445906 6.601681 8.074296 5.293799 6.157398 38 H 4.432404 8.172521 9.342234 7.230558 8.160375 39 H 6.777058 9.925832 11.039222 9.501157 10.452921 40 H 7.123180 8.900237 8.808597 9.049959 9.979015 41 H 4.920204 6.863828 6.539469 6.602158 7.519553 42 H 5.271092 6.507947 2.255733 3.352236 3.524674 43 H 4.699074 6.964013 3.829171 2.596428 2.699485 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175147 6.619200 6.149926 0.000000 10 N 15.668696 14.236180 13.682714 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402976 12 C 1.323061 2.200113 1.340256 7.189608 14.597782 13 C 3.609666 2.432576 1.452942 4.916525 12.379616 14 C 4.478744 2.870024 2.437647 3.778854 11.382426 15 C 4.913451 3.728938 3.282254 3.579533 10.929450 16 C 5.530367 4.205558 4.195340 3.980792 11.040912 17 C 6.108862 5.151346 5.125997 4.764325 11.229115 18 C 6.373872 5.821751 5.496602 5.025714 11.067584 19 C 5.639616 5.341304 4.740249 4.988506 11.295445 20 C 4.749664 4.256183 3.530705 4.471244 11.374457 21 C 5.772044 4.328659 3.757657 2.408992 9.955198 22 C 7.079474 5.392763 5.045892 1.301639 8.877444 23 C 9.190765 7.256626 7.183431 2.307229 7.767360 24 C 9.294698 7.566481 7.257185 1.377042 6.865472 25 C 10.620211 8.979683 8.586983 2.459618 5.389694 26 C 11.800624 10.040464 9.745580 3.737152 4.831699 27 C 13.033126 11.342324 10.983104 4.876846 3.509231 28 C 13.203846 11.689784 11.194418 5.074749 2.595180 29 C 12.168897 10.801824 10.209779 4.229913 3.509901 30 C 10.843292 9.428394 8.869422 2.846412 4.832565 31 C 14.561412 13.095681 12.565201 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556621 16.150033 33 H 2.150959 3.228113 2.128696 7.337064 14.521059 34 H 5.849676 4.197009 4.458626 4.079583 11.144185 35 H 7.404768 6.902259 6.580428 5.470605 10.794022 36 H 6.019959 4.874823 4.031711 2.575209 9.733823 37 H 10.052289 8.035297 8.076489 3.350152 7.730073 38 H 11.846865 9.955581 9.788757 4.091103 5.632997 39 H 13.944171 12.180120 11.881841 5.839026 3.491787 40 H 12.482373 11.275145 10.588584 4.862775 3.493093 41 H 10.065197 8.802944 8.150292 2.480566 5.648540 42 H 3.934049 3.307953 2.069108 4.966079 12.169207 43 H 4.155828 2.792447 2.085175 5.146337 12.506310 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612947 1.517824 0.000000 15 C 4.648302 4.115881 2.694935 1.576178 0.000000 16 C 5.027082 5.030187 3.891594 2.589792 1.477062 17 C 5.737472 5.718905 4.986135 3.826821 2.449091 18 C 6.304446 5.854489 5.307239 4.375572 2.812551 19 C 5.799487 4.950676 4.520049 3.903511 2.440595 20 C 4.869297 3.899453 3.187469 2.689088 1.467800 21 C 5.471857 4.787247 2.599106 1.467586 1.586037 22 C 6.607363 6.172973 3.887437 2.619800 2.679882 23 C 8.505729 8.405348 6.089171 4.793031 4.887759 24 C 8.792852 8.376997 6.049969 4.835028 4.714244 25 C 10.190599 9.648028 7.335083 6.190037 5.939851 26 C 11.280837 10.866058 8.499037 7.333470 7.180813 27 C 12.570754 12.058857 9.709662 8.584826 8.346721 28 C 12.874730 12.167453 9.904961 8.852591 8.465654 29 C 11.940606 11.100744 8.933445 7.939702 7.450651 30 C 10.577307 9.797473 7.604975 6.570282 6.121339 31 C 14.269988 13.503940 11.266839 10.247656 9.819880 32 H 1.080236 3.137226 4.463162 4.871249 5.415294 33 H 3.151148 1.079554 2.875935 4.062156 4.426024 34 H 5.111410 5.455368 4.160072 2.758439 2.217991 35 H 7.357925 6.902341 6.352154 5.383923 3.811580 36 H 5.944013 4.883077 2.756832 2.175855 2.211829 37 H 9.280393 9.329736 7.031203 5.733945 5.865828 38 H 11.216999 10.979262 8.583646 7.387447 7.379612 39 H 13.424739 12.994871 10.614520 9.476350 9.296445 40 H 12.362273 11.380568 9.328230 8.420024 7.829789 41 H 9.898653 8.991811 6.910743 5.949469 5.391920 42 H 4.146412 2.666621 1.086123 2.177527 2.913915 43 H 3.904323 3.175800 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639226 3.739880 4.070972 3.655339 2.644568 22 C 3.098711 4.144586 4.660775 4.595732 3.858133 23 C 4.749012 5.604988 6.334500 6.635173 6.124399 24 C 4.811402 5.542673 5.966615 6.145830 5.721625 25 C 6.043965 6.588938 6.820180 7.023078 6.761755 26 C 7.161138 7.706985 8.047623 8.346258 8.090303 27 C 8.347435 8.780935 8.986876 9.287724 9.134581 28 C 8.575604 8.889857 8.868636 9.090887 9.046424 29 C 7.677633 7.950270 7.780260 7.900455 7.887827 30 C 6.370760 6.749014 6.679532 6.776619 6.657964 31 C 9.930864 10.168250 10.061459 10.287610 10.318185 32 H 5.552586 6.185623 6.878979 6.532079 5.709922 33 H 5.514319 6.117240 6.007272 4.923611 3.922190 34 H 1.082048 2.112145 3.396917 3.863786 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478095 4.393595 4.389312 3.711922 2.709433 37 H 5.579436 6.380679 7.197264 7.603381 7.135739 38 H 7.264133 7.900859 8.421283 8.772877 8.435980 39 H 9.232935 9.676677 9.953515 10.304658 10.143020 40 H 8.135363 8.303547 7.946648 7.991632 8.076167 41 H 5.778313 6.116256 5.891955 5.864632 5.767113 42 H 4.308443 5.250511 5.277286 4.279116 2.972928 43 H 4.677027 5.874029 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539610 1.475930 0.000000 26 C 6.093737 4.721155 3.028610 2.508383 1.400587 27 C 7.279503 5.973870 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794514 29 C 6.492414 5.521795 4.950471 3.765377 2.422025 30 C 5.132770 4.136953 3.768391 2.486258 1.400036 31 C 8.829586 7.727410 6.620470 5.705550 4.229765 32 H 6.297054 7.320486 9.048922 9.455297 10.881071 33 H 5.004236 6.457190 8.793359 8.604241 9.780484 34 H 2.955121 3.066152 4.302761 4.668345 5.993438 35 H 4.916759 5.316839 6.744174 6.290534 6.954581 36 H 1.085129 2.129934 4.480062 3.913369 4.952056 37 H 4.931858 3.482862 1.080094 2.211295 2.943436 38 H 6.288318 4.840449 2.737642 2.738092 2.162679 39 H 8.220295 6.865256 5.071065 4.653253 3.404501 40 H 6.953423 6.157559 5.889796 4.632796 3.404734 41 H 4.484232 3.744111 4.035089 2.678957 2.147580 42 H 2.758802 4.154201 6.486343 6.218792 7.371940 43 H 3.081957 4.118638 6.094781 6.157265 7.448086 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914073 13.229638 13.601020 12.716247 11.343644 33 H 11.051745 12.176308 12.170678 11.035423 9.787376 34 H 6.966144 8.225448 8.627747 7.874564 6.549003 35 H 8.135631 8.953990 8.743223 7.664261 6.696437 36 H 6.254276 7.324230 7.326282 6.256823 4.969235 37 H 2.922788 4.252807 5.282605 5.303616 4.304191 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392273 2.144589 1.083313 42 H 8.612767 9.734912 9.782074 8.715190 7.447383 43 H 8.515122 9.743151 10.027330 9.145523 7.828115 31 32 33 34 35 31 C 0.000000 32 H 15.008780 0.000000 33 H 13.459413 4.166778 0.000000 34 H 10.014496 5.505071 6.080294 0.000000 35 H 9.845727 7.895451 7.002121 4.191046 0.000000 36 H 8.644332 6.866968 4.866063 3.964625 5.170747 37 H 6.622290 9.745367 9.771670 5.007314 7.547357 38 H 4.583019 11.782022 11.258138 6.909653 8.579255 39 H 2.675573 14.046865 13.148583 9.030524 9.907963 40 H 2.676266 13.178800 11.221707 8.456130 7.752706 41 H 4.596074 10.709184 8.915584 6.112024 5.939317 42 H 11.090699 5.195540 2.573253 4.784617 6.269203 43 H 11.391901 4.810913 3.530577 4.754607 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591052 2.279944 0.000000 39 H 8.313209 4.706318 2.453945 0.000000 40 H 6.588375 6.321215 4.956457 4.302970 0.000000 41 H 4.192259 4.776101 4.296115 4.955309 2.475528 42 H 2.492068 7.491973 8.824306 10.689311 8.994954 43 H 3.226168 6.971182 8.516672 10.593768 9.603704 41 42 43 41 H 0.000000 42 H 6.655163 0.000000 43 H 7.230201 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257177 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7251232369 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6909795786 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000003 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1771 1245. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3114 509. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001375 -0.000000244 -0.000000105 2 9 -0.000000318 -0.000001741 -0.000000030 3 9 -0.000001277 0.000001139 0.000000065 4 8 0.000001150 0.000000631 -0.000000072 5 1 0.000001278 0.000000778 -0.000000090 6 7 0.000000171 0.000002005 -0.000000032 7 7 0.000000857 0.000001577 0.000000020 8 7 0.000000281 0.000001778 -0.000000077 9 7 0.000000067 -0.000000156 -0.000000052 10 7 -0.000001153 -0.000001931 0.000000057 11 6 0.000000784 0.000001597 -0.000000037 12 6 -0.000000066 0.000002047 0.000000205 13 6 0.000000273 0.000001704 -0.000000021 14 6 0.000000412 0.000000973 -0.000000062 15 6 -0.000000329 0.000000145 0.000000064 16 6 0.000000045 -0.000000447 -0.000000068 17 6 -0.000000240 -0.000001166 0.000000078 18 6 -0.000001434 -0.000000858 0.000000092 19 6 -0.000001525 -0.000000083 0.000000127 20 6 -0.000000775 0.000000336 0.000000089 21 6 -0.000000035 0.000000608 0.000000004 22 6 0.000000398 0.000000106 -0.000000015 23 6 0.000001177 -0.000000749 -0.000000093 24 6 0.000000481 -0.000000567 -0.000000055 25 6 0.000000142 -0.000000878 -0.000000018 26 6 0.000000579 -0.000001240 -0.000000046 27 6 0.000000266 -0.000001463 -0.000000056 28 6 -0.000000535 -0.000001408 0.000000038 29 6 -0.000000996 -0.000001095 0.000000092 30 6 -0.000000642 -0.000000766 0.000000044 31 6 -0.000000840 -0.000001724 -0.000000017 32 1 0.000001148 0.000001445 -0.000000070 33 1 -0.000000642 0.000002390 0.000000082 34 1 0.000000653 -0.000000600 -0.000000083 35 1 -0.000001625 -0.000001396 0.000000152 36 1 -0.000000406 0.000000917 0.000000054 37 1 0.000001642 -0.000001075 -0.000000143 38 1 0.000001203 -0.000001283 -0.000000126 39 1 0.000000618 -0.000001777 -0.000000092 40 1 -0.000001596 -0.000001009 0.000000096 41 1 -0.000001002 -0.000000522 0.000000067 42 1 -0.000000287 0.000001919 0.000000055 43 1 0.000000722 0.000002084 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002390 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 0.000000206 RMS 0.000000046 Search for a local minimum. Step number 231 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= -3.59D-11 DEPred=-3.02D-12 R= 1.19D+01 Trust test= 1.19D+01 RLast= 2.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-3.67777228D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38950850D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 -0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 -0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 0.00000 0.00000 -0.00001 -0.00001 2.97854 R22 2.77334 0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 -0.00000 0.00000 0.00000 0.00000 2.79125 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73389 R29 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 -0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 -0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 -0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 0.00000 -0.00000 -0.00000 2.27728 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 -0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92440 A16 1.89002 -0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 -0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 -0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 0.00000 0.00000 -0.00000 -0.00000 1.95271 A29 2.07616 -0.00000 0.00000 -0.00000 -0.00000 2.07615 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 0.00000 0.00000 0.00000 0.00000 2.09810 A32 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04219 A38 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00001 0.00001 2.11886 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 0.00000 -0.00001 -0.00001 2.10809 A44 2.19298 -0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 -0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 -0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 0.00000 0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07705 -0.00000 0.00000 0.00000 0.00000 2.07705 A61 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 0.00000 0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 -0.00000 -0.00000 3.12291 D5 -0.84934 -0.00000 0.00000 -0.00002 -0.00002 -0.84935 D6 1.68032 0.00000 0.00000 -0.00001 -0.00001 1.68031 D7 2.90251 -0.00000 0.00000 -0.00001 -0.00001 2.90250 D8 -0.00796 -0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11802 0.00000 0.00000 0.00001 0.00001 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 0.00000 0.00000 -0.00420 D17 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 -0.00001 -0.00001 -3.11982 D19 0.01966 -0.00000 0.00000 -0.00001 -0.00001 0.01965 D20 -0.84167 0.00000 0.00000 0.00003 0.00003 -0.84164 D21 -2.99532 0.00000 0.00000 0.00003 0.00003 -2.99529 D22 1.21492 0.00000 0.00000 0.00003 0.00003 1.21495 D23 2.27161 0.00000 0.00000 0.00004 0.00004 2.27165 D24 0.11796 0.00000 0.00000 0.00004 0.00004 0.11800 D25 -1.95499 0.00000 0.00000 0.00004 0.00004 -1.95494 D26 -0.00365 -0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13043 -0.00000 0.00000 -0.00000 -0.00000 -3.13043 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17678 0.00000 0.00000 0.00000 0.00000 1.17678 D31 -1.31006 -0.00000 0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61581 -0.00000 0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 0.00000 0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 0.00000 0.00000 -0.00001 -0.00001 0.80093 D35 -0.50483 0.00000 0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89807 0.00000 0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 0.00000 0.00000 -0.00001 -0.00001 2.89828 D38 1.59253 -0.00000 0.00000 -0.00001 -0.00001 1.59252 D39 -0.03307 0.00000 0.00000 0.00001 0.00001 -0.03306 D40 -2.58384 0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 0.00000 0.00000 0.00001 0.00001 2.44363 D42 -0.10716 0.00000 0.00000 0.00001 0.00001 -0.10715 D43 0.08074 0.00000 0.00000 -0.00001 -0.00001 0.08073 D44 2.67714 0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 0.00000 0.00000 0.00000 0.00000 0.19780 D47 -2.87880 -0.00000 0.00000 -0.00002 -0.00002 -2.87882 D48 0.27920 -0.00000 0.00000 -0.00001 -0.00001 0.27918 D49 -0.25760 -0.00000 0.00000 -0.00001 -0.00001 -0.25762 D50 2.90040 -0.00000 0.00000 -0.00001 -0.00001 2.90039 D51 2.30481 -0.00000 0.00000 -0.00002 -0.00002 2.30479 D52 -0.82038 -0.00000 0.00000 -0.00002 -0.00002 -0.82040 D53 0.02713 0.00000 0.00000 0.00003 0.00003 0.02715 D54 3.06911 0.00000 0.00000 0.00002 0.00002 3.06913 D55 -2.54457 0.00000 0.00000 0.00002 0.00002 -2.54454 D56 0.49742 0.00000 0.00000 0.00001 0.00001 0.49744 D57 1.18261 0.00000 0.00000 0.00003 0.00003 1.18264 D58 -2.05859 0.00000 0.00000 0.00002 0.00002 -2.05857 D59 -0.23421 -0.00000 0.00000 0.00001 0.00001 -0.23420 D60 -2.57215 -0.00000 0.00000 0.00001 0.00001 -2.57214 D61 2.28111 -0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12940 D64 -0.20668 -0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 0.00000 0.00001 0.00001 -2.84724 D68 0.46482 0.00000 0.00000 0.00001 0.00001 0.46483 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48525 D70 -2.48588 0.00000 0.00000 0.00001 0.00001 -2.48587 D71 -0.25182 -0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 0.00000 -0.00001 -0.00001 2.70797 D73 2.79024 -0.00000 0.00000 -0.00002 -0.00002 2.79023 D74 -0.24871 0.00000 0.00000 -0.00001 -0.00001 -0.24872 D75 -0.05478 0.00000 0.00000 0.00001 0.00001 -0.05477 D76 3.07014 0.00000 0.00000 0.00001 0.00001 3.07016 D77 1.28103 -0.00000 0.00000 0.00001 0.00001 1.28104 D78 -1.87723 0.00000 0.00000 0.00001 0.00001 -1.87722 D79 -2.67222 0.00000 0.00000 0.00001 0.00001 -2.67221 D80 0.45271 0.00000 0.00000 0.00001 0.00001 0.45272 D81 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 0.00000 -0.00000 -0.00000 3.13898 D83 -3.12192 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 -0.00000 0.00000 -0.00000 -0.00000 0.00956 D85 -2.95257 -0.00000 0.00000 0.00000 0.00000 -2.95257 D86 0.18959 -0.00000 0.00000 0.00001 0.00001 0.18960 D87 0.19956 -0.00000 0.00000 0.00001 0.00001 0.19957 D88 -2.94146 0.00000 0.00000 0.00001 0.00001 -2.94145 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 -0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13406 -0.00000 0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00166 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.976767D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721827 5.243757 7.310627 2 9 0 -1.084195 8.017442 3.886655 3 9 0 3.937958 9.708405 4.055811 4 8 0 3.114104 5.633788 4.849456 5 1 0 3.284132 5.418557 3.910709 6 7 0 5.213070 7.482194 0.928331 7 7 0 4.354739 6.046554 2.436319 8 7 0 4.959647 7.083870 3.063277 9 7 0 2.065438 7.505615 8.473203 10 7 0 -0.534395 9.408736 15.376982 11 6 0 4.530783 6.334526 1.159217 12 6 0 5.460338 7.926966 2.149612 13 6 0 4.959978 7.156852 4.514385 14 6 0 3.561066 6.918541 5.052941 15 6 0 2.448743 8.030801 4.953222 16 6 0 1.090562 7.559626 4.614025 17 6 0 0.150172 8.435692 4.211142 18 6 0 0.392173 9.854504 4.357346 19 6 0 1.681678 10.263474 4.334138 20 6 0 2.691146 9.395231 4.469476 21 6 0 3.116209 7.540175 6.305732 22 6 0 2.334994 6.873590 7.367695 23 6 0 1.062617 5.467372 8.877207 24 6 0 1.343728 6.721200 9.345025 25 6 0 0.941891 7.282064 10.649758 26 6 0 0.408173 6.470607 11.658880 27 6 0 0.024716 7.012446 12.875005 28 6 0 0.177380 8.385450 13.100752 29 6 0 0.716112 9.205952 12.103678 30 6 0 1.093966 8.652881 10.890245 31 6 0 -0.216187 8.951384 14.359628 32 1 0 4.154069 5.693307 0.375742 33 1 0 5.983991 8.833263 2.413901 34 1 0 0.855412 6.507558 4.707220 35 1 0 -0.445383 10.491022 4.637842 36 1 0 3.761040 8.313034 6.711179 37 1 0 0.503682 4.675701 9.354127 38 1 0 0.298312 5.402916 11.505205 39 1 0 -0.386242 6.376966 13.651005 40 1 0 0.834989 10.268817 12.280735 41 1 0 1.511556 9.282071 10.113518 42 1 0 5.357474 8.124365 4.806925 43 1 0 5.603533 6.368725 4.913124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224048 0.000000 3 F 5.952995 5.301885 0.000000 4 O 2.854457 4.922856 4.232152 0.000000 5 H 3.745770 5.083017 4.341813 0.977998 0.000000 6 N 7.611378 6.978088 4.045127 4.816376 4.107795 7 N 5.597819 5.964049 4.025619 2.744590 1.927279 8 N 5.648847 6.170700 2.986160 2.949441 2.509733 9 N 2.566253 5.587358 5.279391 4.211292 5.163079 10 N 9.354340 11.587303 12.176234 11.763953 12.727061 11 C 6.849807 6.465222 4.486062 4.014458 3.156556 12 C 6.914633 6.771737 3.020721 4.248839 3.758916 13 C 4.686632 6.137319 2.786617 2.416453 2.488886 14 C 3.359292 4.913884 2.986580 1.375416 1.905607 15 C 3.722013 3.690446 2.416084 2.489808 2.934029 16 C 3.610181 2.338424 3.610612 2.803391 3.144929 17 C 4.718618 1.343088 3.998906 4.128318 4.360627 18 C 5.634611 2.403333 3.561582 5.046338 5.314183 19 C 5.835980 3.590955 2.340164 4.873540 5.120583 20 C 5.123130 4.060934 1.350458 3.804173 4.059284 21 C 2.868388 4.870638 3.230888 2.398970 3.203997 22 C 1.742294 5.011676 4.644809 2.913015 3.868946 23 C 1.714274 6.001439 7.035610 4.523171 5.440921 24 C 2.542552 6.113007 6.605241 4.952458 5.915559 25 C 3.989084 7.098265 7.638304 6.409277 7.373841 26 C 4.705120 8.063953 8.986066 7.374997 8.331392 27 C 6.080358 9.112088 10.017976 8.709447 9.670723 28 C 6.766173 9.307341 9.884489 9.180408 10.144518 29 C 6.299507 8.495477 8.683370 8.434125 9.384233 30 C 4.982971 7.361959 7.477427 7.048902 7.998225 31 C 8.197001 10.550301 11.135468 10.608519 11.572079 32 H 7.362780 6.720679 5.450745 4.593385 3.650790 33 H 7.418121 7.265936 2.765500 4.940123 4.603248 34 H 3.020860 2.591361 4.491307 2.425983 2.778314 35 H 6.274900 2.662886 4.490538 6.025567 6.337816 36 H 3.733388 5.616192 3.004886 3.326093 4.055622 37 H 2.445907 6.601654 8.074312 5.293798 6.157397 38 H 4.432405 8.172477 9.342255 7.230559 8.160376 39 H 6.777058 9.925767 11.039246 9.501159 10.452921 40 H 7.123180 8.900143 8.808624 9.049960 9.979011 41 H 4.920203 6.863748 6.539496 6.602157 7.519548 42 H 5.271087 6.507952 2.255744 3.352237 3.524677 43 H 4.699065 6.964023 3.829176 2.596429 2.699496 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175159 6.619193 6.149928 0.000000 10 N 15.668708 14.236174 13.682720 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806649 15.402975 12 C 1.323061 2.200113 1.340256 7.189623 14.597800 13 C 3.609665 2.432577 1.452942 4.916527 12.379625 14 C 4.478753 2.870016 2.437648 3.778855 11.382429 15 C 4.913473 3.728921 3.282256 3.579527 10.929437 16 C 5.530407 4.205549 4.195353 3.980773 11.040876 17 C 6.108923 5.151346 5.126019 4.764289 11.229044 18 C 6.373935 5.821749 5.496622 5.025671 11.067502 19 C 5.639660 5.341291 4.740259 4.988478 11.295395 20 C 4.749686 4.256161 3.530705 4.471240 11.374445 21 C 5.772056 4.328650 3.757658 2.408992 9.955200 22 C 7.079486 5.392757 5.045893 1.301639 8.877445 23 C 9.190778 7.256622 7.183432 2.307229 7.767359 24 C 9.294711 7.566475 7.257187 1.377042 6.865472 25 C 10.620224 8.979676 8.586986 2.459619 5.389694 26 C 11.800636 10.040459 9.745583 3.737152 4.831700 27 C 13.033138 11.342319 10.983108 4.876846 3.509231 28 C 13.203858 11.689777 11.194422 5.074749 2.595180 29 C 12.168909 10.801816 10.209783 4.229914 3.509901 30 C 10.843304 9.428385 8.869426 2.846413 4.832565 31 C 14.561425 13.095675 12.565207 6.476578 1.159929 32 H 2.151036 2.100246 3.131368 8.556619 16.150025 33 H 2.150959 3.228113 2.128696 7.337087 14.521088 34 H 5.849709 4.196999 4.458635 4.079572 11.144157 35 H 7.404837 6.902259 6.580448 5.470545 10.793905 36 H 6.019967 4.874816 4.031710 2.575213 9.733831 37 H 10.052302 8.035294 8.076490 3.350153 7.730071 38 H 11.846877 9.955579 9.788759 4.091102 5.632997 39 H 13.944184 12.180117 11.881845 5.839026 3.491787 40 H 12.482385 11.275135 10.588589 4.862776 3.493093 41 H 10.065208 8.802934 8.150296 2.480567 5.648541 42 H 3.934047 3.307952 2.069107 4.966080 12.169217 43 H 4.155821 2.792462 2.085175 5.146339 12.506325 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481032 2.536845 0.000000 14 C 4.054937 3.612960 1.517824 0.000000 15 C 4.648302 4.115909 2.694933 1.576175 0.000000 16 C 5.027095 5.030230 3.891598 2.589793 1.477064 17 C 5.737500 5.718966 4.986143 3.826823 2.449092 18 C 6.304473 5.854554 5.307243 4.375571 2.812551 19 C 5.799496 4.950727 4.520048 3.903506 2.440591 20 C 4.869291 3.899486 3.187468 2.689087 1.467801 21 C 5.471858 4.787262 2.599104 1.467587 1.586036 22 C 6.607366 6.172987 3.887435 2.619801 2.679880 23 C 8.505734 8.405361 6.089169 4.793031 4.887758 24 C 8.792854 8.377011 6.049970 4.835029 4.714239 25 C 10.190600 9.648043 7.335086 6.190038 5.939843 26 C 11.280840 10.866072 8.499039 7.333471 7.180807 27 C 12.570756 12.058872 9.709667 8.584828 8.346713 28 C 12.874730 12.167469 9.904968 8.852593 8.465643 29 C 11.940604 11.100762 8.933452 7.939704 7.450639 30 C 10.577305 9.797490 7.604981 6.570284 6.121328 31 C 14.269987 13.503957 11.266847 10.247659 9.819868 32 H 1.080236 3.137226 4.463163 4.871247 5.415287 33 H 3.151148 1.079554 2.875933 4.062175 4.426068 34 H 5.111420 5.455402 4.160075 2.758440 2.217992 35 H 7.357957 6.902407 6.352154 5.383917 3.811577 36 H 5.944012 4.883088 2.756829 2.175856 2.211830 37 H 9.280398 9.329748 7.031201 5.733945 5.865827 38 H 11.217004 10.979274 8.583646 7.387448 7.379608 39 H 13.424742 12.994885 10.614524 9.476352 9.296438 40 H 12.362269 11.380587 9.328239 8.420026 7.829775 41 H 9.898650 8.991829 6.910749 5.949471 5.391907 42 H 4.146410 2.666619 1.086123 2.177526 2.913911 43 H 3.904328 3.175786 1.092841 2.119793 3.566063 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446710 0.000000 19 C 2.781825 2.387766 1.353004 0.000000 20 C 2.439716 2.728370 2.347080 1.338353 0.000000 21 C 2.639223 3.739871 4.070958 3.655328 2.644570 22 C 3.098703 4.144567 4.660752 4.595716 3.858134 23 C 4.749003 5.604966 6.334474 6.635157 6.124401 24 C 4.811384 5.542636 5.966573 6.145804 5.721622 25 C 6.043941 6.588888 6.820123 7.023044 6.761750 26 C 7.161117 7.706940 8.047571 8.346226 8.090298 27 C 8.347409 8.780882 8.986814 9.287686 9.134574 28 C 8.575572 8.889794 8.868562 9.090842 9.046414 29 C 7.677598 7.950202 7.780180 7.900406 7.887815 30 C 6.370727 6.748951 6.679459 6.776574 6.657954 31 C 9.930829 10.168182 10.061380 10.287562 10.318174 32 H 5.552591 6.185642 6.878998 6.532079 5.709908 33 H 5.514377 6.117319 6.007358 4.923689 3.922247 34 H 1.082048 2.112145 3.396918 3.863782 3.430029 35 H 3.309498 2.182004 1.088730 2.160649 3.326698 36 H 3.478093 4.393586 4.389297 3.711911 2.709438 37 H 5.579429 6.380658 7.197239 7.603366 7.135740 38 H 7.264119 7.900824 8.421243 8.772852 8.435978 39 H 9.232911 9.676627 9.953457 10.304623 10.143014 40 H 8.135323 8.303472 7.946561 7.991577 8.076153 41 H 5.778277 6.116189 5.891877 5.864582 5.767101 42 H 4.308443 5.250513 5.277284 4.279112 2.972924 43 H 4.677031 5.874035 6.294269 5.557450 4.223572 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093737 4.721154 3.028610 2.508383 1.400587 27 C 7.279504 5.973870 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209333 4.270314 2.794514 29 C 6.492415 5.521795 4.950471 3.765377 2.422025 30 C 5.132771 4.136953 3.768391 2.486258 1.400036 31 C 8.829588 7.727411 6.620470 5.705550 4.229765 32 H 6.297052 7.320486 9.048925 9.455296 10.881068 33 H 5.004258 6.457211 8.793377 8.604262 9.780508 34 H 2.955121 3.066150 4.302757 4.668333 5.993421 35 H 4.916736 5.316805 6.744134 6.290473 6.954500 36 H 1.085129 2.129934 4.480062 3.913372 4.952061 37 H 4.931858 3.482863 1.080094 2.211295 2.943435 38 H 6.288318 4.840449 2.737643 2.738092 2.162679 39 H 8.220296 6.865256 5.071065 4.653253 3.404501 40 H 6.953424 6.157559 5.889795 4.632796 3.404733 41 H 4.484233 3.744112 4.035088 2.678957 2.147580 42 H 2.758799 4.154199 6.486340 6.218793 7.371943 43 H 3.081953 4.118635 6.094778 6.157266 7.448091 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425787 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914073 13.229636 13.601014 12.716238 11.343637 33 H 11.051766 12.176331 12.170705 11.035453 9.787405 34 H 6.966130 8.225429 8.627722 7.874537 6.548979 35 H 8.135556 8.953901 8.743118 7.664149 6.696335 36 H 6.254279 7.324234 7.326289 6.256832 4.969243 37 H 2.922788 4.252807 5.282604 5.303615 4.304190 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871395 3.392274 2.144589 1.083313 42 H 8.612769 9.734916 9.782081 8.715198 7.447390 43 H 8.515126 9.743158 10.027341 9.145535 7.828125 31 32 33 34 35 31 C 0.000000 32 H 15.008774 0.000000 33 H 13.459441 4.166778 0.000000 34 H 10.014470 5.505074 6.080340 0.000000 35 H 9.845615 7.895476 7.002209 4.191046 0.000000 36 H 8.644340 6.866965 4.866081 3.964627 5.170721 37 H 6.622289 9.745371 9.771686 5.007311 7.547319 38 H 4.583020 11.782026 11.258154 6.909645 8.579195 39 H 2.675573 14.046866 13.148604 9.030507 9.907879 40 H 2.676266 13.178788 11.221740 8.456100 7.752583 41 H 4.596075 10.709173 8.915616 6.111997 5.939209 42 H 11.090708 5.195538 2.573252 4.784618 6.269196 43 H 11.391914 4.810923 3.530554 4.754611 7.325197 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591051 2.279946 0.000000 39 H 8.313212 4.706318 2.453945 0.000000 40 H 6.588385 6.321214 4.956457 4.302970 0.000000 41 H 4.192270 4.776099 4.296114 4.955309 2.475528 42 H 2.492064 7.491971 8.824305 10.689314 8.994964 43 H 3.226162 6.971178 8.516671 10.593774 9.603719 41 42 43 41 H 0.000000 42 H 6.655171 0.000000 43 H 7.230212 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257185 0.0643489 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7256751842 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6915315161 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000018 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2642. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1797 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2642. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3327 1225. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001360 -0.000000337 -0.000000046 2 9 -0.000000075 -0.000001709 0.000000029 3 9 -0.000001126 0.000001182 0.000000212 4 8 0.000001036 0.000000600 -0.000000195 5 1 0.000001276 0.000000715 -0.000000041 6 7 0.000000317 0.000001897 -0.000000009 7 7 0.000000953 0.000001452 -0.000000121 8 7 0.000000649 0.000001681 0.000000147 9 7 -0.000000026 -0.000000029 0.000000074 10 7 -0.000001115 -0.000001921 0.000000120 11 6 0.000000722 0.000001690 -0.000000051 12 6 -0.000000626 0.000002344 -0.000000133 13 6 0.000000386 0.000001707 0.000000002 14 6 0.000000526 0.000000915 0.000000159 15 6 -0.000000233 0.000000328 -0.000000153 16 6 0.000000143 -0.000000581 0.000000080 17 6 -0.000000823 -0.000000821 -0.000000105 18 6 -0.000001248 -0.000001052 0.000000061 19 6 -0.000001265 -0.000000115 0.000000110 20 6 -0.000001308 0.000000419 0.000000084 21 6 0.000000186 0.000000535 0.000000099 22 6 0.000000360 0.000000060 -0.000000136 23 6 0.000001094 -0.000000684 -0.000000170 24 6 0.000000552 -0.000000663 0.000000014 25 6 0.000000132 -0.000000883 -0.000000056 26 6 0.000000559 -0.000001258 -0.000000075 27 6 0.000000251 -0.000001600 -0.000000024 28 6 -0.000000503 -0.000001421 0.000000032 29 6 -0.000000960 -0.000000984 -0.000000004 30 6 -0.000000642 -0.000000773 0.000000049 31 6 -0.000000898 -0.000001717 -0.000000041 32 1 0.000001190 0.000001440 -0.000000037 33 1 -0.000000696 0.000002385 0.000000127 34 1 0.000000636 -0.000000738 -0.000000038 35 1 -0.000001661 -0.000001402 0.000000059 36 1 -0.000000451 0.000000949 0.000000020 37 1 0.000001685 -0.000001038 -0.000000173 38 1 0.000001205 -0.000001242 -0.000000092 39 1 0.000000640 -0.000001771 -0.000000096 40 1 -0.000001583 -0.000001014 0.000000105 41 1 -0.000001018 -0.000000520 0.000000098 42 1 -0.000000260 0.000001904 0.000000071 43 1 0.000000660 0.000002069 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002385 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 0.000000254 RMS 0.000000063 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= 2.96D-11 DEPred=-1.98D-11 R=-1.50D+00 Trust test=-1.50D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-7.76884548D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36799 0.63201 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 -0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 0.00000 -0.00000 2.53807 R4 2.55200 0.00000 0.00000 -0.00000 0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 0.00000 -0.00000 0.00000 -0.00000 2.59916 R7 2.56054 -0.00000 0.00000 -0.00000 0.00000 2.56054 R8 2.50022 0.00000 -0.00000 0.00000 0.00000 2.50022 R9 2.55987 0.00000 0.00000 -0.00000 0.00000 2.55987 R10 2.49623 0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 0.00000 -0.00000 0.00000 2.53272 R12 2.74566 0.00000 -0.00000 0.00000 -0.00000 2.74566 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 -0.00000 0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 -0.00000 0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 0.00000 -0.00000 2.05248 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97854 0.00000 0.00000 -0.00000 0.00000 2.97854 R22 2.77334 0.00000 -0.00000 0.00000 -0.00000 2.77334 R23 2.79125 0.00000 -0.00000 0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99717 R26 2.54527 0.00000 0.00000 -0.00000 0.00000 2.54527 R27 2.04477 0.00000 0.00000 -0.00000 0.00000 2.04477 R28 2.73389 -0.00000 -0.00000 0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 -0.00000 0.00000 2.05740 R31 2.52912 -0.00000 0.00000 -0.00000 0.00000 2.52912 R32 2.79168 0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 -0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 0.00000 -0.00000 0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 -0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 0.00000 -0.00000 0.00000 1.86615 A3 1.79420 -0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 -0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 0.00000 -0.00000 1.91029 A6 2.09533 0.00000 -0.00000 0.00000 -0.00000 2.09533 A7 2.27728 0.00000 0.00000 -0.00000 0.00000 2.27728 A8 1.94944 -0.00000 -0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 -0.00000 0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 -0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 0.00000 -0.00000 2.14411 A15 1.92440 -0.00000 -0.00000 0.00000 -0.00000 1.92440 A16 1.89002 0.00000 0.00000 -0.00000 0.00000 1.89002 A17 1.90531 0.00000 -0.00000 0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 -0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 -0.00000 0.00000 -0.00000 1.97542 A22 2.00475 0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 0.00000 0.00000 2.11435 A25 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 -0.00000 0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 0.00000 -0.00000 2.16552 A28 1.95271 -0.00000 0.00000 -0.00000 0.00000 1.95272 A29 2.07615 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09810 -0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 0.00000 -0.00000 0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 0.00000 -0.00000 2.10759 A35 2.07551 0.00000 0.00000 -0.00000 0.00000 2.07551 A36 2.08388 -0.00000 0.00000 -0.00000 0.00000 2.08388 A37 2.04219 0.00000 0.00000 -0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 -0.00000 0.00000 -0.00000 2.11886 A41 2.05895 -0.00000 -0.00000 0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 0.00000 -0.00000 2.11175 A43 2.10809 0.00000 0.00000 -0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 -0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 0.00000 1.93177 A53 2.10238 -0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 -0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 0.00000 -0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 -0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84935 0.00000 0.00001 -0.00000 0.00001 -0.84934 D6 1.68031 -0.00000 0.00001 -0.00000 0.00001 1.68032 D7 2.90250 0.00000 0.00001 -0.00000 0.00001 2.90251 D8 -0.00796 -0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11802 0.00000 -0.00000 0.00000 -0.00000 3.11802 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00420 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 -0.00000 -0.00000 3.13527 D18 -3.11982 -0.00000 0.00000 -0.00000 0.00000 -3.11981 D19 0.01965 0.00000 0.00001 -0.00000 0.00001 0.01966 D20 -0.84164 -0.00000 -0.00002 0.00000 -0.00002 -0.84165 D21 -2.99529 -0.00000 -0.00002 0.00000 -0.00002 -2.99531 D22 1.21495 -0.00000 -0.00002 0.00000 -0.00002 1.21493 D23 2.27165 -0.00000 -0.00003 0.00000 -0.00002 2.27163 D24 0.11800 -0.00000 -0.00003 0.00000 -0.00002 0.11797 D25 -1.95494 -0.00000 -0.00003 0.00000 -0.00002 -1.95497 D26 -0.00365 0.00000 0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 -0.00000 -0.00000 -3.13043 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 -0.00000 0.00000 0.00000 1.17678 D31 -1.31006 0.00000 0.00000 0.00000 0.00000 -1.31006 D32 -2.61582 0.00000 0.00000 0.00000 0.00000 -2.61582 D33 -2.99542 -0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 -0.00000 0.00000 0.00000 0.00000 0.80093 D35 -0.50483 0.00000 0.00000 0.00000 0.00000 -0.50483 D36 -0.89807 -0.00000 0.00000 0.00000 0.00000 -0.89807 D37 2.89828 -0.00000 0.00000 0.00000 0.00000 2.89829 D38 1.59252 -0.00000 0.00000 -0.00000 0.00000 1.59253 D39 -0.03306 -0.00000 -0.00000 -0.00000 -0.00000 -0.03306 D40 -2.58384 -0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44363 -0.00000 -0.00001 0.00000 -0.00001 2.44363 D42 -0.10715 -0.00000 -0.00001 -0.00000 -0.00001 -0.10715 D43 0.08073 0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 -0.00000 0.00000 0.00000 0.19780 D47 -2.87882 0.00000 0.00001 -0.00000 0.00001 -2.87881 D48 0.27918 0.00000 0.00001 -0.00000 0.00001 0.27919 D49 -0.25762 0.00000 0.00001 -0.00000 0.00001 -0.25761 D50 2.90039 0.00000 0.00001 -0.00000 0.00001 2.90039 D51 2.30479 0.00000 0.00001 -0.00000 0.00001 2.30479 D52 -0.82040 0.00000 0.00001 -0.00000 0.00001 -0.82039 D53 0.02715 -0.00000 -0.00002 0.00000 -0.00001 0.02714 D54 3.06913 0.00000 -0.00001 0.00000 -0.00001 3.06912 D55 -2.54454 -0.00000 -0.00001 0.00000 -0.00001 -2.54456 D56 0.49744 -0.00000 -0.00001 0.00000 -0.00001 0.49743 D57 1.18264 -0.00000 -0.00002 0.00000 -0.00002 1.18262 D58 -2.05857 -0.00000 -0.00001 0.00000 -0.00001 -2.05858 D59 -0.23420 0.00000 -0.00001 0.00000 -0.00000 -0.23421 D60 -2.57214 0.00000 -0.00000 0.00000 -0.00000 -2.57214 D61 2.28111 0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 0.00000 -0.00000 0.00000 -0.05683 D63 3.12940 -0.00000 -0.00000 0.00000 -0.00000 3.12940 D64 -0.20668 0.00000 -0.00000 0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 0.00000 -0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 0.00000 -0.00000 -2.84724 D68 0.46483 -0.00000 -0.00001 0.00000 -0.00000 0.46482 D69 0.48525 -0.00000 -0.00000 0.00000 -0.00000 0.48524 D70 -2.48587 -0.00000 -0.00000 0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 -0.00000 0.00000 -0.25182 D72 2.70797 0.00000 0.00000 -0.00000 0.00000 2.70798 D73 2.79023 0.00000 0.00001 -0.00000 0.00001 2.79024 D74 -0.24872 -0.00000 0.00000 -0.00000 0.00000 -0.24872 D75 -0.05477 -0.00000 -0.00001 -0.00001 -0.00002 -0.05479 D76 3.07016 -0.00000 -0.00001 -0.00001 -0.00002 3.07014 D77 1.28104 -0.00000 -0.00001 -0.00001 -0.00001 1.28102 D78 -1.87722 -0.00000 -0.00001 -0.00001 -0.00001 -1.87723 D79 -2.67221 -0.00000 -0.00001 -0.00001 -0.00001 -2.67222 D80 0.45272 -0.00000 -0.00001 -0.00001 -0.00001 0.45271 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 -0.00000 -0.00000 -3.12192 D84 0.00956 0.00000 0.00000 -0.00000 -0.00000 0.00956 D85 -2.95257 0.00000 -0.00000 -0.00001 -0.00001 -2.95258 D86 0.18960 -0.00000 -0.00000 -0.00001 -0.00001 0.18958 D87 0.19957 -0.00000 -0.00000 -0.00001 -0.00001 0.19956 D88 -2.94145 -0.00000 -0.00000 -0.00001 -0.00001 -2.94147 D89 -3.13207 -0.00000 -0.00000 0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 -0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 0.00000 -0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 -0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 -0.00000 0.00000 0.00000 3.12472 D100 -0.01066 -0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 -0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 -0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 -0.00000 -0.00000 0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 -0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D108 -0.00166 -0.00000 -0.00000 0.00000 -0.00000 -0.00166 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.932160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721805 5.243766 7.310621 2 9 0 -1.084188 8.017423 3.886608 3 9 0 3.937958 9.708413 4.055832 4 8 0 3.114106 5.633791 4.849461 5 1 0 3.284144 5.418554 3.910718 6 7 0 5.213062 7.482200 0.928340 7 7 0 4.354762 6.046545 2.436331 8 7 0 4.959651 7.083873 3.063286 9 7 0 2.065430 7.505619 8.473204 10 7 0 -0.534358 9.408725 15.377003 11 6 0 4.530799 6.334518 1.159228 12 6 0 5.460322 7.926979 2.149620 13 6 0 4.959977 7.156859 4.514394 14 6 0 3.561064 6.918545 5.052946 15 6 0 2.448736 8.030802 4.953216 16 6 0 1.090561 7.559620 4.614007 17 6 0 0.150173 8.435680 4.211107 18 6 0 0.392166 9.854494 4.357306 19 6 0 1.681670 10.263472 4.334114 20 6 0 2.691139 9.395232 4.469471 21 6 0 3.116197 7.540181 6.305732 22 6 0 2.334981 6.873596 7.367694 23 6 0 1.062597 5.467380 8.877203 24 6 0 1.343718 6.721204 9.345025 25 6 0 0.941890 7.282065 10.649762 26 6 0 0.408157 6.470610 11.658877 27 6 0 0.024709 7.012445 12.875007 28 6 0 0.177398 8.385445 13.100765 29 6 0 0.716143 9.205946 12.103697 30 6 0 1.093988 8.652877 10.890260 31 6 0 -0.216160 8.951376 14.359645 32 1 0 4.154096 5.693290 0.375754 33 1 0 5.983957 8.833287 2.413907 34 1 0 0.855414 6.507552 4.707206 35 1 0 -0.445397 10.491010 4.637783 36 1 0 3.761022 8.313044 6.711179 37 1 0 0.503660 4.675710 9.354121 38 1 0 0.298276 5.402922 11.505194 39 1 0 -0.386260 6.376967 13.651002 40 1 0 0.835039 10.268807 12.280762 41 1 0 1.511589 9.282067 10.113538 42 1 0 5.357472 8.124372 4.806934 43 1 0 5.603532 6.368733 4.913137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224044 0.000000 3 F 5.952987 5.301890 0.000000 4 O 2.854458 4.922851 4.232153 0.000000 5 H 3.745770 5.083014 4.341822 0.977998 0.000000 6 N 7.611372 6.978050 4.045136 4.816371 4.107790 7 N 5.597822 5.964046 4.025641 2.744593 1.927281 8 N 5.648849 6.170686 2.986170 2.949440 2.509731 9 N 2.566253 5.587388 5.279379 4.211291 5.163079 10 N 9.354340 11.587373 12.176220 11.763952 12.727063 11 C 6.849804 6.465203 4.486083 4.014456 3.156554 12 C 6.914627 6.771700 3.020719 4.248833 3.758911 13 C 4.686637 6.137314 2.786616 2.416453 2.488884 14 C 3.359293 4.913883 2.986578 1.375416 1.905608 15 C 3.722009 3.690445 2.416083 2.489808 2.934032 16 C 3.610176 2.338424 3.610615 2.803389 3.144930 17 C 4.718615 1.343088 3.998909 4.128314 4.360626 18 C 5.634609 2.403333 3.561582 5.046336 5.314183 19 C 5.835978 3.590956 2.340164 4.873541 5.120588 20 C 5.123125 4.060934 1.350458 3.804173 4.059289 21 C 2.868389 4.870642 3.230877 2.398969 3.203998 22 C 1.742294 5.011688 4.644798 2.913014 3.868946 23 C 1.714274 6.001453 7.035600 4.523171 5.440921 24 C 2.542552 6.113038 6.605230 4.952458 5.915560 25 C 3.989084 7.098309 7.638292 6.409276 7.373842 26 C 4.705120 8.063988 8.986054 7.374997 8.331393 27 C 6.080358 9.112132 10.017964 8.709446 9.670723 28 C 6.766174 9.307402 9.884476 9.180407 10.144520 29 C 6.299508 8.495548 8.683357 8.434124 9.384236 30 C 4.982972 7.362024 7.477414 7.048901 7.998227 31 C 8.197001 10.550368 11.135455 10.608517 11.572080 32 H 7.362777 6.720663 5.450770 4.593384 3.650790 33 H 7.418114 7.265890 2.765480 4.940116 4.603242 34 H 3.020854 2.591361 4.491311 2.425981 2.778316 35 H 6.274902 2.662884 4.490538 6.025566 6.337816 36 H 3.733391 5.616196 3.004867 3.326093 4.055622 37 H 2.445906 6.601667 8.074302 5.293799 6.157398 38 H 4.432404 8.172495 9.342244 7.230559 8.160375 39 H 6.777058 9.925804 11.039234 9.501157 10.452921 40 H 7.123180 8.900225 8.808611 9.049959 9.979014 41 H 4.920204 6.863821 6.539483 6.602157 7.519552 42 H 5.271092 6.507950 2.255739 3.352237 3.524676 43 H 4.699073 6.964018 3.829174 2.596428 2.699490 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175153 6.619197 6.149926 0.000000 10 N 15.668702 14.236177 13.682715 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806649 15.402977 12 C 1.323061 2.200113 1.340256 7.189614 14.597789 13 C 3.609666 2.432576 1.452942 4.916524 12.379616 14 C 4.478748 2.870020 2.437648 3.778854 11.382426 15 C 4.913460 3.728930 3.282255 3.579534 10.929450 16 C 5.530385 4.205553 4.195345 3.980790 11.040908 17 C 6.108890 5.151346 5.126008 4.764315 11.229098 18 C 6.373902 5.821751 5.496612 5.025699 11.067560 19 C 5.639637 5.341299 4.740254 4.988496 11.295431 20 C 4.749674 4.256173 3.530705 4.471245 11.374457 21 C 5.772049 4.328655 3.757658 2.408992 9.955199 22 C 7.079480 5.392761 5.045893 1.301639 8.877445 23 C 9.190771 7.256625 7.183432 2.307229 7.767360 24 C 9.294705 7.566479 7.257185 1.377042 6.865472 25 C 10.620218 8.979680 8.586984 2.459618 5.389694 26 C 11.800630 10.040462 9.745582 3.737153 4.831699 27 C 13.033132 11.342322 10.983106 4.876846 3.509231 28 C 13.203852 11.689781 11.194419 5.074749 2.595180 29 C 12.168903 10.801820 10.209778 4.229913 3.509901 30 C 10.843298 9.428389 8.869421 2.846412 4.832565 31 C 14.561418 13.095678 12.565202 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556621 16.150032 33 H 2.150959 3.228113 2.128696 7.337073 14.521069 34 H 5.849689 4.197003 4.458629 4.079586 11.144185 35 H 7.404801 6.902260 6.580438 5.470582 10.793984 36 H 6.019963 4.874820 4.031711 2.575209 9.733824 37 H 10.052295 8.035296 8.076491 3.350153 7.730073 38 H 11.846872 9.955581 9.788760 4.091104 5.632997 39 H 13.944178 12.180119 11.881843 5.839026 3.491787 40 H 12.482378 11.275140 10.588583 4.862774 3.493093 41 H 10.065202 8.802939 8.150290 2.480565 5.648540 42 H 3.934048 3.307953 2.069108 4.966078 12.169206 43 H 4.155825 2.792454 2.085175 5.146335 12.506309 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536846 0.000000 14 C 4.054937 3.612952 1.517824 0.000000 15 C 4.648301 4.115893 2.694934 1.576177 0.000000 16 C 5.027087 5.030205 3.891596 2.589793 1.477063 17 C 5.737485 5.718933 4.986139 3.826822 2.449091 18 C 6.304459 5.854519 5.307241 4.375571 2.812551 19 C 5.799493 4.950699 4.520049 3.903508 2.440593 20 C 4.869294 3.899468 3.187469 2.689087 1.467800 21 C 5.471857 4.787254 2.599106 1.467586 1.586037 22 C 6.607365 6.172979 3.887436 2.619801 2.679882 23 C 8.505732 8.405354 6.089171 4.793031 4.887759 24 C 8.792854 8.377003 6.049968 4.835029 4.714244 25 C 10.190601 9.648034 7.335083 6.190038 5.939851 26 C 11.280839 10.866065 8.499038 7.333471 7.180812 27 C 12.570756 12.058863 9.709664 8.584827 8.346720 28 C 12.874731 12.167459 9.904961 8.852591 8.465655 29 C 11.940607 11.100750 8.933443 7.939702 7.450653 30 C 10.577308 9.797479 7.604972 6.570282 6.121341 31 C 14.269988 13.503946 11.266839 10.247657 9.819880 32 H 1.080236 3.137226 4.463162 4.871249 5.415290 33 H 3.151148 1.079554 2.875934 4.062164 4.426043 34 H 5.111412 5.455382 4.160073 2.758440 2.217991 35 H 7.357941 6.902371 6.352154 5.383920 3.811579 36 H 5.944012 4.883082 2.756832 2.175856 2.211829 37 H 9.280396 9.329742 7.031203 5.733945 5.865827 38 H 11.217002 10.979269 8.583649 7.387449 7.379611 39 H 13.424741 12.994878 10.614522 9.476351 9.296443 40 H 12.362273 11.380573 9.328227 8.420023 7.829791 41 H 9.898653 8.991816 6.910738 5.949468 5.391923 42 H 4.146411 2.666620 1.086123 2.177526 2.913914 43 H 3.904325 3.175794 1.092841 2.119792 3.566065 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781828 2.387768 1.353004 0.000000 20 C 2.439716 2.728370 2.347079 1.338353 0.000000 21 C 2.639226 3.739876 4.070965 3.655332 2.644568 22 C 3.098709 4.144578 4.660763 4.595723 3.858133 23 C 4.749009 5.604977 6.334486 6.635163 6.124399 24 C 4.811399 5.542661 5.966599 6.145820 5.721625 25 C 6.043962 6.588924 6.820161 7.023067 6.761756 26 C 7.161132 7.706967 8.047601 8.346244 8.090302 27 C 8.347428 8.780917 8.986851 9.287709 9.134580 28 C 8.575600 8.889841 8.868613 9.090873 9.046424 29 C 7.677632 7.950258 7.780241 7.900444 7.887829 30 C 6.370759 6.749003 6.679516 6.776609 6.657966 31 C 9.930860 10.168233 10.061435 10.287596 10.318185 32 H 5.552587 6.185632 6.878989 6.532080 5.709916 33 H 5.514344 6.117276 6.007312 4.923647 3.922216 34 H 1.082048 2.112145 3.396918 3.863784 3.430029 35 H 3.309499 2.182003 1.088730 2.160649 3.326698 36 H 3.478094 4.393590 4.389303 3.711914 2.709434 37 H 5.579433 6.380667 7.197249 7.603371 7.135738 38 H 7.264126 7.900839 8.421260 8.772862 8.435978 39 H 9.232927 9.676656 9.953488 10.304642 10.143018 40 H 8.135363 8.303537 7.946632 7.991622 8.076169 41 H 5.778316 6.116250 5.891943 5.864625 5.767117 42 H 4.308444 5.250513 5.277286 4.279115 2.972927 43 H 4.677029 5.874032 6.294269 5.557451 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539610 1.475930 0.000000 26 C 6.093737 4.721155 3.028610 2.508383 1.400587 27 C 7.279504 5.973871 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794514 29 C 6.492413 5.521795 4.950472 3.765377 2.422025 30 C 5.132769 4.136953 3.768392 2.486258 1.400036 31 C 8.829586 7.727410 6.620470 5.705550 4.229765 32 H 6.297053 7.320487 9.048924 9.455298 10.881071 33 H 5.004246 6.457199 8.793367 8.604250 9.780493 34 H 2.955122 3.066154 4.302761 4.668346 5.993440 35 H 4.916747 5.316822 6.744151 6.290508 6.954551 36 H 1.085129 2.129933 4.480062 3.913369 4.952056 37 H 4.931858 3.482863 1.080094 2.211295 2.943436 38 H 6.288320 4.840450 2.737642 2.738092 2.162679 39 H 8.220296 6.865257 5.071065 4.653253 3.404501 40 H 6.953422 6.157558 5.889797 4.632796 3.404733 41 H 4.484230 3.744111 4.035090 2.678957 2.147580 42 H 2.758801 4.154200 6.486342 6.218791 7.371939 43 H 3.081955 4.118637 6.094780 6.157263 7.448084 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914074 13.229638 13.601019 12.716246 11.343644 33 H 11.051755 12.176318 12.170687 11.035433 9.787385 34 H 6.966143 8.225446 8.627747 7.874567 6.549008 35 H 8.135597 8.953953 8.743188 7.664231 6.696410 36 H 6.254278 7.324232 7.326282 6.256821 4.969233 37 H 2.922787 4.252806 5.282605 5.303617 4.304192 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871395 3.392273 2.144589 1.083313 42 H 8.612768 9.734913 9.782073 8.715187 7.447380 43 H 8.515123 9.743152 10.027329 9.145519 7.828110 31 32 33 34 35 31 C 0.000000 32 H 15.008780 0.000000 33 H 13.459423 4.166778 0.000000 34 H 10.014497 5.505070 6.080314 0.000000 35 H 9.845691 7.895464 7.002162 4.191046 0.000000 36 H 8.644332 6.866966 4.866070 3.964627 5.170732 37 H 6.622291 9.745369 9.771677 5.007314 7.547335 38 H 4.583019 11.782024 11.258147 6.909650 8.579220 39 H 2.675574 14.046866 13.148593 9.030521 9.907924 40 H 2.676266 13.178798 11.221716 8.456135 7.752678 41 H 4.596074 10.709183 8.915593 6.112032 5.939295 42 H 11.090698 5.195539 2.573252 4.784618 6.269201 43 H 11.391900 4.810917 3.530567 4.754609 7.325199 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591055 2.279942 0.000000 39 H 8.313212 4.706317 2.453945 0.000000 40 H 6.588372 6.321216 4.956457 4.302970 0.000000 41 H 4.192255 4.776102 4.296115 4.955309 2.475528 42 H 2.492067 7.491973 8.824309 10.689313 8.994949 43 H 3.226166 6.971181 8.516675 10.593770 9.603698 41 42 43 41 H 0.000000 42 H 6.655157 0.000000 43 H 7.230193 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257178 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7251913947 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6910477358 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000008 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1513. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1797 1306. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1513. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3228 3102. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001331 -0.000000356 -0.000000136 2 9 -0.000000119 -0.000001719 0.000000014 3 9 -0.000001139 0.000001116 0.000000105 4 8 0.000001177 0.000000693 -0.000000097 5 1 0.000001276 0.000000790 -0.000000069 6 7 0.000000167 0.000002057 0.000000098 7 7 0.000000902 0.000001435 -0.000000077 8 7 0.000000375 0.000001810 -0.000000025 9 7 -0.000000076 -0.000000124 0.000000061 10 7 -0.000001126 -0.000001965 -0.000000053 11 6 0.000000758 0.000001608 0.000000006 12 6 -0.000000142 0.000002112 -0.000000046 13 6 0.000000187 0.000001731 0.000000061 14 6 0.000000322 0.000000777 0.000000011 15 6 0.000000042 0.000000343 0.000000078 16 6 -0.000000079 -0.000000535 -0.000000035 17 6 -0.000000612 -0.000000955 -0.000000042 18 6 -0.000001003 -0.000000781 0.000000073 19 6 -0.000001639 -0.000000461 0.000000143 20 6 -0.000001240 0.000000643 0.000000065 21 6 0.000000134 0.000000576 -0.000000092 22 6 0.000000401 0.000000078 0.000000017 23 6 0.000001261 -0.000000671 -0.000000089 24 6 0.000000467 -0.000000552 -0.000000056 25 6 0.000000143 -0.000000849 -0.000000055 26 6 0.000000647 -0.000001195 -0.000000130 27 6 0.000000265 -0.000001665 -0.000000055 28 6 -0.000000496 -0.000001507 -0.000000124 29 6 -0.000000939 -0.000000963 -0.000000114 30 6 -0.000000671 -0.000000881 -0.000000005 31 6 -0.000000969 -0.000001549 0.000000442 32 1 0.000001147 0.000001443 -0.000000069 33 1 -0.000000659 0.000002371 0.000000105 34 1 0.000000636 -0.000000739 -0.000000059 35 1 -0.000001639 -0.000001427 0.000000121 36 1 -0.000000421 0.000000910 0.000000066 37 1 0.000001660 -0.000001058 -0.000000158 38 1 0.000001240 -0.000001278 -0.000000093 39 1 0.000000642 -0.000001766 -0.000000043 40 1 -0.000001640 -0.000000973 0.000000126 41 1 -0.000001041 -0.000000524 0.000000080 42 1 -0.000000276 0.000001952 0.000000059 43 1 0.000000747 0.000002050 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002371 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 0.000000338 RMS 0.000000062 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= 1.59D-11 DEPred=-2.93D-11 R=-5.43D-01 Trust test=-5.43D-01 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-7.07077854D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38631 0.61369 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 -0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 -0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 -0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 -0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 -0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 0.00000 -0.00000 0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 0.00000 0.00000 2.86827 R19 2.05248 0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97854 0.00000 -0.00000 0.00001 0.00000 2.97855 R22 2.77334 -0.00000 0.00000 -0.00000 -0.00000 2.77334 R23 2.79124 0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 -0.00000 -0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 -0.00000 0.00000 0.00000 2.54527 R27 2.04477 0.00000 -0.00000 0.00000 0.00000 2.04477 R28 2.73388 -0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 0.00000 0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 0.00000 -0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 0.00000 0.00000 1.86615 A3 1.79420 0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 0.00000 0.00000 1.79365 A5 1.91029 0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27728 0.00000 -0.00000 0.00000 0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 0.00000 -0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 -0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 -0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92440 -0.00000 0.00000 -0.00000 0.00000 1.92440 A16 1.89002 -0.00000 -0.00000 0.00000 0.00000 1.89002 A17 1.90531 0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 0.00000 -0.00000 0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 -0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 0.00000 -0.00000 0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 -0.00000 0.00000 -0.00000 2.07616 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09810 A32 2.08312 0.00000 -0.00000 0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 -0.00000 0.00000 2.10185 A34 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 0.00000 -0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 0.00000 -0.00000 2.08388 A37 2.04220 0.00000 -0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 0.00000 0.00000 -0.00000 -0.00000 2.16626 A40 2.11886 0.00000 0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 0.00000 0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 -0.00000 0.00000 0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 0.00000 -0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 0.00000 -0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 -0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A61 2.10750 0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 0.00000 0.00000 2.09702 A68 2.09245 0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 -0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84934 0.00000 -0.00001 0.00002 0.00001 -0.84933 D6 1.68032 -0.00000 -0.00000 0.00001 0.00001 1.68033 D7 2.90251 -0.00000 -0.00000 0.00001 0.00001 2.90252 D8 -0.00796 -0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 -0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 0.00000 0.00000 -0.00074 D13 3.11802 -0.00000 0.00000 -0.00000 -0.00000 3.11802 D14 0.00550 0.00000 0.00000 -0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 0.00000 0.00000 -0.00000 0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 0.00000 0.00000 -3.11981 D19 0.01966 0.00000 -0.00000 0.00001 0.00000 0.01966 D20 -0.84165 0.00000 0.00001 -0.00002 -0.00001 -0.84166 D21 -2.99531 0.00000 0.00001 -0.00002 -0.00001 -2.99532 D22 1.21493 0.00000 0.00001 -0.00002 -0.00001 1.21492 D23 2.27163 0.00000 0.00001 -0.00003 -0.00001 2.27161 D24 0.11797 0.00000 0.00001 -0.00003 -0.00001 0.11796 D25 -1.95497 0.00000 0.00001 -0.00003 -0.00001 -1.95498 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 -0.00000 -0.00000 -3.13482 D30 1.17678 -0.00000 -0.00000 -0.00000 -0.00000 1.17677 D31 -1.31006 -0.00000 -0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61582 0.00000 -0.00000 -0.00000 -0.00000 -2.61582 D33 -2.99542 0.00000 -0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 -0.00000 -0.00000 -0.00000 0.80093 D35 -0.50483 0.00000 -0.00000 0.00000 -0.00000 -0.50483 D36 -0.89807 0.00000 -0.00000 -0.00000 -0.00000 -0.89807 D37 2.89829 0.00000 -0.00000 -0.00000 -0.00000 2.89828 D38 1.59253 0.00000 -0.00000 0.00000 -0.00000 1.59252 D39 -0.03306 -0.00000 0.00000 -0.00000 0.00000 -0.03306 D40 -2.58384 -0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44363 -0.00000 0.00000 -0.00000 0.00000 2.44363 D42 -0.10715 -0.00000 0.00000 -0.00000 0.00000 -0.10715 D43 0.08074 0.00000 -0.00000 0.00000 -0.00000 0.08074 D44 2.67714 0.00000 -0.00000 0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87881 -0.00000 -0.00000 0.00001 0.00001 -2.87880 D48 0.27919 -0.00000 -0.00000 0.00001 0.00001 0.27920 D49 -0.25761 0.00000 -0.00000 0.00001 0.00001 -0.25760 D50 2.90039 0.00000 -0.00000 0.00001 0.00001 2.90040 D51 2.30479 -0.00000 -0.00001 0.00001 0.00001 2.30480 D52 -0.82039 -0.00000 -0.00000 0.00001 0.00001 -0.82038 D53 0.02714 -0.00000 0.00001 -0.00002 -0.00001 0.02713 D54 3.06912 0.00000 0.00000 -0.00001 -0.00001 3.06912 D55 -2.54456 -0.00000 0.00001 -0.00002 -0.00001 -2.54456 D56 0.49743 0.00000 0.00000 -0.00001 -0.00001 0.49742 D57 1.18262 0.00000 0.00001 -0.00002 -0.00001 1.18261 D58 -2.05858 0.00000 0.00001 -0.00002 -0.00001 -2.05859 D59 -0.23421 0.00000 0.00000 -0.00001 -0.00000 -0.23421 D60 -2.57214 0.00000 0.00000 -0.00000 -0.00000 -2.57214 D61 2.28111 0.00000 0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 -0.00000 0.00000 0.00000 -0.05683 D63 3.12940 0.00000 0.00000 -0.00000 -0.00000 3.12940 D64 -0.20668 0.00000 0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 -0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 0.00000 0.00000 -0.00000 -0.00000 -2.84724 D68 0.46482 0.00000 0.00000 -0.00001 -0.00000 0.46482 D69 0.48524 0.00000 0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 0.00000 0.00000 -0.00001 -0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 0.00000 0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 0.00000 0.00000 2.70798 D73 2.79024 -0.00000 -0.00001 0.00001 0.00001 2.79024 D74 -0.24872 -0.00000 -0.00000 0.00001 0.00000 -0.24871 D75 -0.05479 0.00000 0.00001 0.00001 0.00002 -0.05476 D76 3.07014 0.00000 0.00001 0.00001 0.00002 3.07016 D77 1.28102 0.00000 0.00001 0.00001 0.00002 1.28104 D78 -1.87723 0.00000 0.00001 0.00001 0.00002 -1.87722 D79 -2.67222 0.00000 0.00001 0.00001 0.00002 -2.67220 D80 0.45271 0.00000 0.00001 0.00001 0.00002 0.45272 D81 0.00751 -0.00000 -0.00000 0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 -0.00000 0.00000 -0.00000 3.13898 D83 -3.12192 0.00000 0.00000 0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95258 0.00000 0.00001 0.00002 0.00003 -2.95255 D86 0.18958 0.00000 0.00001 0.00002 0.00003 0.18961 D87 0.19956 0.00000 0.00001 0.00002 0.00003 0.19958 D88 -2.94147 0.00000 0.00001 0.00002 0.00003 -2.94144 D89 -3.13207 0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 -0.00000 0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 -0.00000 0.00000 0.00000 -3.14019 D99 3.12472 0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 -0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 -0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.146659D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721823 5.243756 7.310627 2 9 0 -1.084181 8.017455 3.886629 3 9 0 3.937979 9.708412 4.055852 4 8 0 3.114097 5.633790 4.849454 5 1 0 3.284136 5.418553 3.910711 6 7 0 5.213040 7.482197 0.928331 7 7 0 4.354758 6.046534 2.436325 8 7 0 4.959645 7.083864 3.063279 9 7 0 2.065434 7.505615 8.473204 10 7 0 -0.534387 9.408730 15.376988 11 6 0 4.530784 6.334511 1.159222 12 6 0 5.460303 7.926976 2.149611 13 6 0 4.959978 7.156846 4.514387 14 6 0 3.561065 6.918539 5.052945 15 6 0 2.448746 8.030807 4.953226 16 6 0 1.090566 7.559636 4.614023 17 6 0 0.150183 8.435703 4.211124 18 6 0 0.392188 9.854515 4.357321 19 6 0 1.681694 10.263485 4.334129 20 6 0 2.691157 9.395237 4.469486 21 6 0 3.116211 7.540173 6.305735 22 6 0 2.334991 6.873590 7.367697 23 6 0 1.062612 5.467372 8.877207 24 6 0 1.343724 6.721200 9.345025 25 6 0 0.941888 7.282063 10.649759 26 6 0 0.408187 6.470602 11.658887 27 6 0 0.024733 7.012440 12.875014 28 6 0 0.177382 8.385447 13.100755 29 6 0 0.716096 9.205953 12.103674 30 6 0 1.093948 8.652882 10.890241 31 6 0 -0.216182 8.951379 14.359633 32 1 0 4.154081 5.693282 0.375749 33 1 0 5.983935 8.833286 2.413896 34 1 0 0.855412 6.507570 4.707223 35 1 0 -0.445372 10.491036 4.637797 36 1 0 3.761044 8.313028 6.711184 37 1 0 0.503676 4.675702 9.354127 38 1 0 0.298339 5.402909 11.505216 39 1 0 -0.386211 6.376957 13.651019 40 1 0 0.834962 10.268820 12.280728 41 1 0 1.511525 9.282075 10.113509 42 1 0 5.357480 8.124356 4.806928 43 1 0 5.603530 6.368715 4.913124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224063 0.000000 3 F 5.952988 5.301893 0.000000 4 O 2.854457 4.922848 4.232154 0.000000 5 H 3.745772 5.083017 4.341827 0.977998 0.000000 6 N 7.611367 6.978038 4.045145 4.816365 4.107783 7 N 5.597823 5.964056 4.025658 2.744592 1.927279 8 N 5.648845 6.170683 2.986177 2.949438 2.509727 9 N 2.566254 5.587372 5.279369 4.211292 5.163081 10 N 9.354340 11.587333 12.176206 11.763953 12.727064 11 C 6.849803 6.465205 4.486100 4.014452 3.156549 12 C 6.914622 6.771683 3.020719 4.248828 3.758904 13 C 4.686632 6.137311 2.786615 2.416453 2.488882 14 C 3.359291 4.913881 2.986578 1.375416 1.905609 15 C 3.722017 3.690445 2.416082 2.489810 2.934039 16 C 3.610189 2.338424 3.610617 2.803388 3.144937 17 C 4.718633 1.343088 3.998912 4.128313 4.360631 18 C 5.634629 2.403332 3.561582 5.046335 5.314187 19 C 5.835994 3.590958 2.340164 4.873542 5.120592 20 C 5.123132 4.060934 1.350458 3.804174 4.059294 21 C 2.868389 4.870644 3.230873 2.398969 3.203999 22 C 1.742294 5.011687 4.644793 2.913015 3.868948 23 C 1.714274 6.001459 7.035596 4.523171 5.440923 24 C 2.542553 6.113027 6.605221 4.952458 5.915561 25 C 3.989084 7.098288 7.638281 6.409277 7.373843 26 C 4.705120 8.063989 8.986044 7.374997 8.331394 27 C 6.080358 9.112124 10.017953 8.709446 9.670724 28 C 6.766173 9.307367 9.884463 9.180407 10.144520 29 C 6.299507 8.495491 8.683343 8.434125 9.384236 30 C 4.982971 7.361970 7.477401 7.048902 7.998228 31 C 8.197000 10.550330 11.135441 10.608518 11.572081 32 H 7.362777 6.720673 5.450791 4.593381 3.650786 33 H 7.418106 7.265865 2.765465 4.940110 4.603234 34 H 3.020862 2.591361 4.491314 2.425980 2.778325 35 H 6.274927 2.662882 4.490537 6.025567 6.337821 36 H 3.733388 5.616199 3.004861 3.326093 4.055622 37 H 2.445906 6.601677 8.074300 5.293799 6.157399 38 H 4.432405 8.172520 9.342235 7.230558 8.160376 39 H 6.777058 9.925811 11.039223 9.501158 10.452923 40 H 7.123179 8.900149 8.808595 9.049961 9.979014 41 H 4.920202 6.863745 6.539469 6.602158 7.519552 42 H 5.271087 6.507947 2.255733 3.352237 3.524674 43 H 4.699064 6.964016 3.829171 2.596429 2.699487 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175150 6.619201 6.149928 0.000000 10 N 15.668699 14.236181 13.682720 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806649 15.402976 12 C 1.323061 2.200113 1.340256 7.189611 14.597788 13 C 3.609666 2.432576 1.452942 4.916529 12.379626 14 C 4.478746 2.870024 2.437648 3.778855 11.382427 15 C 4.913458 3.728942 3.282257 3.579525 10.929436 16 C 5.530380 4.205566 4.195347 3.980774 11.040881 17 C 6.108880 5.151358 5.126006 4.764301 11.229067 18 C 6.373890 5.821761 5.496609 5.025691 11.067535 19 C 5.639630 5.341311 4.740254 4.988491 11.295413 20 C 4.749673 4.256187 3.530709 4.471236 11.374441 21 C 5.772047 4.328659 3.757657 2.408993 9.955200 22 C 7.079477 5.392764 5.045893 1.301639 8.877445 23 C 9.190767 7.256625 7.183430 2.307229 7.767359 24 C 9.294701 7.566481 7.257186 1.377042 6.865471 25 C 10.620214 8.979683 8.586986 2.459618 5.389694 26 C 11.800625 10.040463 9.745580 3.737151 4.831700 27 C 13.033128 11.342324 10.983105 4.876845 3.509231 28 C 13.203848 11.689784 11.194422 5.074749 2.595180 29 C 12.168900 10.801825 10.209786 4.229915 3.509901 30 C 10.843296 9.428394 8.869428 2.846414 4.832565 31 C 14.561415 13.095682 12.565206 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556621 16.150030 33 H 2.150959 3.228113 2.128696 7.337068 14.521067 34 H 5.849687 4.197017 4.458632 4.079566 11.144154 35 H 7.404787 6.902270 6.580436 5.470578 10.793959 36 H 6.019963 4.874824 4.031711 2.575214 9.733831 37 H 10.052291 8.035297 8.076489 3.350152 7.730070 38 H 11.846865 9.955580 9.788753 4.091100 5.632997 39 H 13.944173 12.180120 11.881840 5.839024 3.491787 40 H 12.482377 11.275146 10.588594 4.862777 3.493093 41 H 10.065201 8.802946 8.150301 2.480570 5.648541 42 H 3.934049 3.307953 2.069108 4.966083 12.169218 43 H 4.155827 2.792448 2.085175 5.146342 12.506325 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054938 3.612949 1.517824 0.000000 15 C 4.648308 4.115886 2.694935 1.576179 0.000000 16 C 5.027094 5.030195 3.891595 2.589792 1.477063 17 C 5.737489 5.718917 4.986137 3.826822 2.449091 18 C 6.304462 5.854501 5.307240 4.375572 2.812551 19 C 5.799499 4.950685 4.520049 3.903511 2.440594 20 C 4.869304 3.899460 3.187469 2.689089 1.467800 21 C 5.471859 4.787250 2.599105 1.467586 1.586037 22 C 6.607365 6.172975 3.887437 2.619800 2.679881 23 C 8.505730 8.405349 6.089169 4.793030 4.887760 24 C 8.792853 8.376999 6.049971 4.835028 4.714239 25 C 10.190600 9.648031 7.335088 6.190038 5.939842 26 C 11.280837 10.866059 8.499036 7.333468 7.180808 27 C 12.570754 12.058859 9.709664 8.584825 8.346714 28 C 12.874730 12.167457 9.904969 8.852592 8.465642 29 C 11.940606 11.100751 8.933457 7.939704 7.450635 30 C 10.577307 9.797480 7.604987 6.570285 6.121324 31 C 14.269988 13.503945 11.266848 10.247657 9.819867 32 H 1.080236 3.137226 4.463162 4.871251 5.415301 33 H 3.151148 1.079554 2.875935 4.062158 4.426028 34 H 5.111421 5.455375 4.160073 2.758438 2.217991 35 H 7.357942 6.902353 6.352154 5.383923 3.811580 36 H 5.944015 4.883080 2.756830 2.175855 2.211830 37 H 9.280394 9.329737 7.031201 5.733944 5.865830 38 H 11.216999 10.979260 8.583639 7.387443 7.379612 39 H 13.424740 12.994871 10.614519 9.476348 9.296441 40 H 12.362273 11.380578 9.328247 8.420028 7.829769 41 H 9.898652 8.991820 6.910759 5.949473 5.391899 42 H 4.146412 2.666621 1.086123 2.177527 2.913912 43 H 3.904323 3.175799 1.092841 2.119792 3.566065 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781829 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639224 3.739878 4.070970 3.655338 2.644569 22 C 3.098705 4.144579 4.660768 4.595728 3.858132 23 C 4.749009 5.604984 6.334497 6.635173 6.124401 24 C 4.811388 5.542653 5.966597 6.145819 5.721620 25 C 6.043944 6.588907 6.820151 7.023060 6.761746 26 C 7.161128 7.706968 8.047607 8.346248 8.090298 27 C 8.347419 8.780911 8.986852 9.287708 9.134573 28 C 8.575576 8.889815 8.868593 9.090859 9.046410 29 C 7.677596 7.950213 7.780202 7.900417 7.887809 30 C 6.370723 6.748960 6.679478 6.776584 6.657947 31 C 9.930834 10.168204 10.061412 10.287579 10.318170 32 H 5.552600 6.185642 6.878998 6.532092 5.709930 33 H 5.514326 6.117251 6.007283 4.923620 3.922197 34 H 1.082048 2.112146 3.396917 3.863786 3.430029 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478094 4.393594 4.389311 3.711922 2.709436 37 H 5.579436 6.380677 7.197263 7.603382 7.135741 38 H 7.264134 7.900859 8.421283 8.772876 8.435980 39 H 9.232925 9.676661 9.953499 10.304648 10.143015 40 H 8.135317 8.303478 7.946576 7.991584 8.076144 41 H 5.778266 6.116187 5.891885 5.864585 5.767090 42 H 4.308442 5.250510 5.277283 4.279113 2.972925 43 H 4.677029 5.874031 6.294268 5.557452 4.223573 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093735 4.721153 3.028611 2.508383 1.400587 27 C 7.279503 5.973869 4.409862 3.779600 2.421906 28 C 7.451409 6.309433 5.209333 4.270314 2.794514 29 C 6.492417 5.521796 4.950470 3.765377 2.422025 30 C 5.132773 4.136954 3.768390 2.486257 1.400036 31 C 8.829588 7.727410 6.620469 5.705550 4.229765 32 H 6.297056 7.320488 9.048923 9.455297 10.881070 33 H 5.004238 6.457193 8.793360 8.604244 9.780489 34 H 2.955118 3.066145 4.302756 4.668329 5.993417 35 H 4.916756 5.316831 6.744169 6.290511 6.954544 36 H 1.085129 2.129934 4.480061 3.913372 4.952061 37 H 4.931858 3.482862 1.080094 2.211294 2.943434 38 H 6.288314 4.840446 2.737645 2.738091 2.162679 39 H 8.220293 6.865255 5.071066 4.653253 3.404501 40 H 6.953427 6.157561 5.889794 4.632796 3.404734 41 H 4.484237 3.744113 4.035087 2.678956 2.147580 42 H 2.758800 4.154201 6.486341 6.218795 7.371945 43 H 3.081954 4.118637 6.094777 6.157267 7.448093 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914074 13.229638 13.601017 12.716243 11.343641 33 H 11.051746 12.176311 12.170685 11.035434 9.787386 34 H 6.966133 8.225432 8.627719 7.874527 6.548968 35 H 8.135610 8.953958 8.743168 7.664188 6.696370 36 H 6.254275 7.324231 7.326289 6.256835 4.969248 37 H 2.922790 4.252808 5.282603 5.303612 4.304187 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612766 9.734914 9.782083 8.715205 7.447398 43 H 8.515121 9.743154 10.027342 9.145543 7.828134 31 32 33 34 35 31 C 0.000000 32 H 15.008778 0.000000 33 H 13.459421 4.166778 0.000000 34 H 10.014467 5.505084 6.080300 0.000000 35 H 9.845667 7.895471 7.002132 4.191046 0.000000 36 H 8.644339 6.866970 4.866065 3.964623 5.170744 37 H 6.622288 9.745368 9.771670 5.007312 7.547355 38 H 4.583020 11.782025 11.258134 6.909654 8.579254 39 H 2.675573 14.046867 13.148583 9.030514 9.907942 40 H 2.676266 13.178794 11.221722 8.456086 7.752614 41 H 4.596075 10.709179 8.915598 6.111980 5.939230 42 H 11.090710 5.195540 2.573253 4.784616 6.269200 43 H 11.391915 4.810913 3.530575 4.754609 7.325200 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591044 2.279951 0.000000 39 H 8.313207 4.706320 2.453946 0.000000 40 H 6.588392 6.321211 4.956457 4.302970 0.000000 41 H 4.192279 4.776096 4.296114 4.955309 2.475528 42 H 2.492066 7.491972 8.824298 10.689309 8.994975 43 H 3.226163 6.971177 8.516661 10.593766 9.603731 41 42 43 41 H 0.000000 42 H 6.655184 0.000000 43 H 7.230227 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257181 0.0643489 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7253886530 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6912449907 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000016 0.000018 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 2661 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 494. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3131 1139. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001414 -0.000000130 -0.000000079 2 9 -0.000000335 -0.000001771 -0.000000063 3 9 -0.000001224 0.000001139 0.000000135 4 8 0.000001052 0.000000523 0.000000035 5 1 0.000001301 0.000000786 -0.000000151 6 7 -0.000000146 0.000002063 0.000000074 7 7 0.000000935 0.000001343 -0.000000002 8 7 0.000000114 0.000001815 -0.000000091 9 7 0.000000131 -0.000000206 -0.000000067 10 7 -0.000001111 -0.000001988 -0.000000012 11 6 0.000000948 0.000001637 -0.000000086 12 6 0.000000171 0.000002079 0.000000189 13 6 0.000000243 0.000001628 0.000000112 14 6 0.000000674 0.000001350 -0.000000130 15 6 -0.000000502 -0.000000101 0.000000150 16 6 0.000000082 -0.000000551 -0.000000058 17 6 -0.000000206 -0.000000976 0.000000069 18 6 -0.000001344 -0.000000959 0.000000095 19 6 -0.000001578 -0.000000192 0.000000144 20 6 -0.000000790 0.000000557 -0.000000043 21 6 -0.000000228 0.000000491 0.000000105 22 6 0.000000487 0.000000118 -0.000000118 23 6 0.000001109 -0.000000736 -0.000000024 24 6 0.000000442 -0.000000601 -0.000000081 25 6 0.000000147 -0.000000908 0.000000022 26 6 0.000000575 -0.000001189 -0.000000040 27 6 0.000000301 -0.000001523 -0.000000143 28 6 -0.000000514 -0.000001418 0.000000004 29 6 -0.000000993 -0.000001119 0.000000084 30 6 -0.000000649 -0.000000763 0.000000038 31 6 -0.000000895 -0.000001609 0.000000112 32 1 0.000001147 0.000001441 -0.000000070 33 1 -0.000000676 0.000002433 0.000000056 34 1 0.000000643 -0.000000575 -0.000000065 35 1 -0.000001638 -0.000001355 0.000000096 36 1 -0.000000384 0.000000964 0.000000001 37 1 0.000001637 -0.000001104 -0.000000137 38 1 0.000001180 -0.000001297 -0.000000139 39 1 0.000000597 -0.000001782 -0.000000069 40 1 -0.000001585 -0.000000997 0.000000110 41 1 -0.000000995 -0.000000510 0.000000070 42 1 -0.000000271 0.000001926 0.000000047 43 1 0.000000734 0.000002070 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002433 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 0.000000153 RMS 0.000000045 Search for a local minimum. Step number 234 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= 2.36D-11 DEPred=-2.15D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 8.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-3.23674062D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63356 0.36644 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29246 -0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 -0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 0.00000 0.00000 -0.00000 0.00000 2.50022 R9 2.55987 0.00000 -0.00000 0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 -0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 -0.00000 -0.00000 0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 -0.00000 -0.00000 -0.00000 2.97854 R22 2.77334 0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 -0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 0.00000 -0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 0.00000 -0.00000 0.00000 2.78910 R37 2.64673 -0.00000 0.00000 -0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 0.00000 -0.00000 2.64400 R44 2.71223 0.00000 -0.00000 0.00000 0.00000 2.71223 R45 2.61922 -0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 -0.00000 0.00000 0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 -0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92440 -0.00000 -0.00000 -0.00000 -0.00000 1.92440 A16 1.89002 0.00000 -0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 -0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 0.00000 -0.00000 2.09336 A31 2.09810 -0.00000 -0.00000 0.00000 -0.00000 2.09810 A32 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 0.00000 -0.00000 0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 -0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00000 2.11886 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 0.00000 0.00000 -0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12945 A47 1.92664 0.00000 -0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 -0.00000 0.00000 2.19525 A51 2.09550 0.00000 -0.00000 0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 -0.00000 0.00000 -0.00000 1.99704 A56 2.07819 0.00000 -0.00000 0.00000 -0.00000 2.07819 A57 2.20792 -0.00000 0.00000 -0.00000 0.00000 2.20792 A58 2.11825 -0.00000 0.00000 -0.00000 0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07705 0.00000 -0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 0.00000 -0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 0.00000 -0.00000 2.09371 A70 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84933 -0.00000 -0.00000 -0.00000 -0.00001 -0.84934 D6 1.68033 0.00000 -0.00000 -0.00000 -0.00000 1.68032 D7 2.90252 -0.00000 -0.00000 -0.00000 -0.00000 2.90251 D8 -0.00796 0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11802 -0.00000 0.00000 0.00000 0.00000 3.11802 D14 0.00550 -0.00000 -0.00000 0.00000 -0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 0.00000 -0.00000 -3.11981 D19 0.01966 -0.00000 -0.00000 -0.00000 -0.00000 0.01966 D20 -0.84166 -0.00000 0.00000 0.00000 0.00001 -0.84166 D21 -2.99532 -0.00000 0.00000 0.00000 0.00001 -2.99531 D22 1.21492 -0.00000 0.00000 0.00000 0.00001 1.21493 D23 2.27161 -0.00000 0.00001 0.00000 0.00001 2.27162 D24 0.11796 -0.00000 0.00001 0.00000 0.00001 0.11797 D25 -1.95498 0.00000 0.00001 0.00000 0.00001 -1.95497 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 -0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17677 0.00000 0.00000 0.00000 0.00000 1.17677 D31 -1.31006 0.00000 0.00000 0.00000 0.00000 -1.31006 D32 -2.61582 -0.00000 0.00000 0.00000 0.00000 -2.61582 D33 -2.99542 -0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 0.00000 0.00000 0.00000 0.00000 0.80093 D35 -0.50483 -0.00000 0.00000 0.00000 0.00000 -0.50483 D36 -0.89807 0.00000 0.00000 0.00000 0.00000 -0.89807 D37 2.89828 0.00000 0.00000 0.00000 0.00000 2.89828 D38 1.59252 -0.00000 0.00000 0.00000 0.00000 1.59253 D39 -0.03306 -0.00000 -0.00000 -0.00000 -0.00000 -0.03306 D40 -2.58384 0.00000 -0.00000 0.00000 -0.00000 -2.58384 D41 2.44363 -0.00000 -0.00000 -0.00000 -0.00000 2.44363 D42 -0.10715 -0.00000 -0.00000 0.00000 0.00000 -0.10715 D43 0.08074 -0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 0.00000 0.00000 0.00000 0.00000 0.19780 D47 -2.87880 0.00000 -0.00000 0.00000 -0.00000 -2.87880 D48 0.27920 0.00000 -0.00000 0.00000 -0.00000 0.27919 D49 -0.25760 -0.00000 -0.00000 -0.00000 -0.00000 -0.25761 D50 2.90040 -0.00000 -0.00000 -0.00000 -0.00000 2.90039 D51 2.30480 -0.00000 -0.00000 -0.00000 -0.00000 2.30480 D52 -0.82038 -0.00000 -0.00000 -0.00000 -0.00000 -0.82039 D53 0.02713 0.00000 0.00000 0.00000 0.00000 0.02713 D54 3.06912 0.00000 0.00000 -0.00000 0.00000 3.06912 D55 -2.54456 0.00000 0.00000 0.00000 0.00001 -2.54456 D56 0.49742 0.00000 0.00000 0.00000 0.00000 0.49743 D57 1.18261 -0.00000 0.00000 0.00000 0.00001 1.18262 D58 -2.05859 -0.00000 0.00000 0.00000 0.00000 -2.05858 D59 -0.23421 -0.00000 0.00000 0.00000 0.00000 -0.23421 D60 -2.57214 -0.00000 0.00000 -0.00000 0.00000 -2.57214 D61 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 0.00000 -0.00000 -0.05683 D63 3.12940 -0.00000 0.00000 -0.00000 0.00000 3.12940 D64 -0.20668 -0.00000 0.00000 -0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00000 0.00000 2.91833 D67 -2.84724 0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46482 0.00000 0.00000 0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 0.00000 -0.00000 -0.00000 -0.00000 2.70798 D73 2.79024 -0.00000 -0.00000 -0.00000 -0.00000 2.79024 D74 -0.24871 -0.00000 -0.00000 -0.00000 -0.00000 -0.24872 D75 -0.05476 -0.00000 -0.00001 -0.00000 -0.00001 -0.05477 D76 3.07016 -0.00000 -0.00001 -0.00000 -0.00001 3.07015 D77 1.28104 -0.00000 -0.00001 -0.00000 -0.00001 1.28104 D78 -1.87722 -0.00000 -0.00001 0.00000 -0.00001 -1.87722 D79 -2.67220 -0.00000 -0.00001 0.00000 -0.00001 -2.67221 D80 0.45272 -0.00000 -0.00001 0.00000 -0.00001 0.45272 D81 0.00751 0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 0.00000 0.00000 -0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 -0.00000 -0.00000 0.00000 -0.00000 0.00956 D85 -2.95255 -0.00000 -0.00001 -0.00000 -0.00001 -2.95256 D86 0.18961 -0.00000 -0.00001 -0.00000 -0.00001 0.18960 D87 0.19958 -0.00000 -0.00001 -0.00000 -0.00001 0.19957 D88 -2.94144 -0.00000 -0.00001 -0.00000 -0.00001 -2.94145 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 0.00000 -0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 -0.00000 0.00149 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=-6.551897D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721818 5.243760 7.310626 2 9 0 -1.084184 8.017442 3.886620 3 9 0 3.937971 9.708411 4.055841 4 8 0 3.114101 5.633790 4.849457 5 1 0 3.284138 5.418554 3.910714 6 7 0 5.213049 7.482199 0.928335 7 7 0 4.354756 6.046540 2.436327 8 7 0 4.959647 7.083868 3.063282 9 7 0 2.065433 7.505617 8.473204 10 7 0 -0.534378 9.408729 15.376994 11 6 0 4.530787 6.334516 1.159224 12 6 0 5.460313 7.926976 2.149614 13 6 0 4.959977 7.156851 4.514390 14 6 0 3.561065 6.918541 5.052945 15 6 0 2.448743 8.030805 4.953222 16 6 0 1.090564 7.559630 4.614017 17 6 0 0.150179 8.435694 4.211117 18 6 0 0.392179 9.854507 4.357315 19 6 0 1.681685 10.263479 4.334123 20 6 0 2.691150 9.395235 4.469480 21 6 0 3.116206 7.540176 6.305734 22 6 0 2.334988 6.873592 7.367696 23 6 0 1.062608 5.467375 8.877206 24 6 0 1.343723 6.721201 9.345026 25 6 0 0.941889 7.282063 10.649760 26 6 0 0.408176 6.470605 11.658883 27 6 0 0.024724 7.012442 12.875011 28 6 0 0.177387 8.385446 13.100759 29 6 0 0.716113 9.205950 12.103683 30 6 0 1.093963 8.652880 10.890248 31 6 0 -0.216175 8.951378 14.359638 32 1 0 4.154083 5.693289 0.375750 33 1 0 5.983948 8.833284 2.413901 34 1 0 0.855413 6.507563 4.707216 35 1 0 -0.445381 10.491026 4.637794 36 1 0 3.761036 8.313034 6.711182 37 1 0 0.503672 4.675704 9.354126 38 1 0 0.298316 5.402914 11.505208 39 1 0 -0.386230 6.376961 13.651013 40 1 0 0.834990 10.268815 12.280741 41 1 0 1.511550 9.282072 10.113520 42 1 0 5.357477 8.124362 4.806930 43 1 0 5.603531 6.368721 4.913128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224058 0.000000 3 F 5.952988 5.301891 0.000000 4 O 2.854457 4.922849 4.232154 0.000000 5 H 3.745771 5.083014 4.341824 0.977998 0.000000 6 N 7.611369 6.978042 4.045139 4.816368 4.107786 7 N 5.597822 5.964048 4.025648 2.744592 1.927279 8 N 5.648846 6.170683 2.986172 2.949439 2.509729 9 N 2.566253 5.587379 5.279375 4.211292 5.163080 10 N 9.354340 11.587349 12.176214 11.763952 12.727063 11 C 6.849803 6.465201 4.486089 4.014454 3.156551 12 C 6.914624 6.771692 3.020718 4.248831 3.758908 13 C 4.686633 6.137312 2.786616 2.416453 2.488883 14 C 3.359292 4.913881 2.986578 1.375416 1.905608 15 C 3.722014 3.690445 2.416083 2.489809 2.934036 16 C 3.610185 2.338424 3.610616 2.803389 3.144933 17 C 4.718627 1.343088 3.998910 4.128313 4.360627 18 C 5.634622 2.403332 3.561582 5.046336 5.314184 19 C 5.835988 3.590957 2.340164 4.873541 5.120589 20 C 5.123130 4.060934 1.350458 3.804174 4.059291 21 C 2.868389 4.870643 3.230876 2.398969 3.203998 22 C 1.742294 5.011688 4.644796 2.913014 3.868947 23 C 1.714274 6.001459 7.035599 4.523171 5.440922 24 C 2.542552 6.113032 6.605227 4.952457 5.915560 25 C 3.989084 7.098297 7.638287 6.409276 7.373842 26 C 4.705120 8.063989 8.986050 7.374996 8.331393 27 C 6.080358 9.112128 10.017959 8.709446 9.670723 28 C 6.766173 9.307381 9.884470 9.180407 10.144520 29 C 6.299507 8.495513 8.683351 8.434125 9.384235 30 C 4.982971 7.361991 7.477409 7.048902 7.998227 31 C 8.197001 10.550345 11.135450 10.608518 11.572081 32 H 7.362777 6.720664 5.450778 4.593382 3.650788 33 H 7.418110 7.265878 2.765473 4.940113 4.603238 34 H 3.020861 2.591360 4.491312 2.425980 2.778320 35 H 6.274918 2.662883 4.490538 6.025566 6.337818 36 H 3.733389 5.616198 3.004865 3.326093 4.055622 37 H 2.445906 6.601676 8.074302 5.293798 6.157398 38 H 4.432404 8.172512 9.342241 7.230558 8.160375 39 H 6.777058 9.925809 11.039229 9.501157 10.452922 40 H 7.123180 8.900178 8.808604 9.049960 9.979014 41 H 4.920203 6.863775 6.539477 6.602158 7.519551 42 H 5.271088 6.507948 2.255736 3.352237 3.524675 43 H 4.699067 6.964017 3.829173 2.596428 2.699488 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175151 6.619199 6.149927 0.000000 10 N 15.668701 14.236179 13.682718 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402976 12 C 1.323061 2.200113 1.340256 7.189614 14.597790 13 C 3.609666 2.432576 1.452942 4.916527 12.379623 14 C 4.478747 2.870022 2.437648 3.778855 11.382427 15 C 4.913459 3.728936 3.282256 3.579528 10.929441 16 C 5.530382 4.205558 4.195346 3.980781 11.040891 17 C 6.108884 5.151350 5.126006 4.764307 11.229079 18 C 6.373895 5.821754 5.496610 5.025694 11.067544 19 C 5.639632 5.341303 4.740253 4.988493 11.295420 20 C 4.749673 4.256179 3.530706 4.471240 11.374448 21 C 5.772048 4.328657 3.757657 2.408992 9.955200 22 C 7.079478 5.392762 5.045892 1.301639 8.877445 23 C 9.190769 7.256624 7.183431 2.307229 7.767359 24 C 9.294702 7.566479 7.257186 1.377042 6.865472 25 C 10.620215 8.979681 8.586985 2.459618 5.389694 26 C 11.800627 10.040462 9.745581 3.737152 4.831700 27 C 13.033130 11.342323 10.983105 4.876845 3.509231 28 C 13.203850 11.689782 11.194421 5.074749 2.595180 29 C 12.168901 10.801823 10.209783 4.229914 3.509902 30 C 10.843297 9.428392 8.869426 2.846413 4.832565 31 C 14.561417 13.095680 12.565205 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556620 16.150030 33 H 2.150959 3.228113 2.128696 7.337072 14.521070 34 H 5.849688 4.197009 4.458630 4.079575 11.144166 35 H 7.404793 6.902263 6.580436 5.470579 10.793966 36 H 6.019963 4.874822 4.031711 2.575212 9.733829 37 H 10.052293 8.035296 8.076489 3.350152 7.730072 38 H 11.846868 9.955580 9.788755 4.091101 5.632997 39 H 13.944175 12.180119 11.881842 5.839025 3.491787 40 H 12.482378 11.275143 10.588590 4.862776 3.493093 41 H 10.065201 8.802942 8.150297 2.480568 5.648541 42 H 3.934048 3.307953 2.069108 4.966081 12.169215 43 H 4.155826 2.792451 2.085175 5.146340 12.506320 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612951 1.517824 0.000000 15 C 4.648304 4.115890 2.694934 1.576178 0.000000 16 C 5.027090 5.030201 3.891595 2.589792 1.477063 17 C 5.737485 5.718925 4.986138 3.826822 2.449091 18 C 6.304459 5.854511 5.307240 4.375572 2.812551 19 C 5.799493 4.950693 4.520049 3.903509 2.440593 20 C 4.869298 3.899464 3.187469 2.689088 1.467800 21 C 5.471858 4.787252 2.599105 1.467586 1.586036 22 C 6.607364 6.172977 3.887436 2.619801 2.679881 23 C 8.505731 8.405352 6.089169 4.793030 4.887759 24 C 8.792853 8.377001 6.049970 4.835029 4.714241 25 C 10.190600 9.648033 7.335086 6.190038 5.939845 26 C 11.280838 10.866062 8.499037 7.333469 7.180810 27 C 12.570755 12.058861 9.709664 8.584826 8.346716 28 C 12.874730 12.167459 9.904966 8.852592 8.465647 29 C 11.940606 11.100752 8.933452 7.939703 7.450641 30 C 10.577306 9.797481 7.604982 6.570284 6.121330 31 C 14.269988 13.503947 11.266845 10.247658 9.819872 32 H 1.080236 3.137226 4.463162 4.871249 5.415295 33 H 3.151148 1.079554 2.875934 4.062162 4.426037 34 H 5.111416 5.455379 4.160073 2.758439 2.217991 35 H 7.357940 6.902363 6.352154 5.383921 3.811579 36 H 5.944013 4.883081 2.756831 2.175856 2.211829 37 H 9.280395 9.329739 7.031201 5.733944 5.865829 38 H 11.217000 10.979264 8.583643 7.387446 7.379611 39 H 13.424740 12.994875 10.614520 9.476350 9.296441 40 H 12.362272 11.380578 9.328240 8.420026 7.829777 41 H 9.898652 8.991819 6.910751 5.949471 5.391908 42 H 4.146411 2.666620 1.086123 2.177527 2.913913 43 H 3.904324 3.175796 1.092841 2.119792 3.566065 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781828 2.387768 1.353004 0.000000 20 C 2.439716 2.728370 2.347079 1.338353 0.000000 21 C 2.639225 3.739877 4.070968 3.655335 2.644569 22 C 3.098707 4.144579 4.660767 4.595726 3.858133 23 C 4.749010 5.604983 6.334494 6.635170 6.124401 24 C 4.811393 5.542657 5.966598 6.145819 5.721623 25 C 6.043951 6.588914 6.820154 7.023063 6.761751 26 C 7.161130 7.706968 8.047605 8.346247 8.090300 27 C 8.347423 8.780913 8.986851 9.287709 9.134577 28 C 8.575585 8.889825 8.868600 9.090865 9.046417 29 C 7.677610 7.950231 7.780217 7.900428 7.887817 30 C 6.370737 6.748977 6.679492 6.776594 6.657955 31 C 9.930844 10.168216 10.061421 10.287586 10.318177 32 H 5.552592 6.185634 6.878990 6.532083 5.709921 33 H 5.514337 6.117265 6.007299 4.923635 3.922208 34 H 1.082048 2.112145 3.396918 3.863785 3.430029 35 H 3.309498 2.182003 1.088730 2.160649 3.326698 36 H 3.478094 4.393592 4.389308 3.711919 2.709436 37 H 5.579436 6.380675 7.197259 7.603378 7.135741 38 H 7.264131 7.900852 8.421274 8.772871 8.435980 39 H 9.232926 9.676659 9.953494 10.304646 10.143017 40 H 8.135334 8.303501 7.946597 7.991599 8.076155 41 H 5.778285 6.116212 5.891907 5.864600 5.767101 42 H 4.308443 5.250511 5.277285 4.279114 2.972926 43 H 4.677029 5.874031 6.294268 5.557451 4.223573 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093736 4.721154 3.028610 2.508383 1.400587 27 C 7.279503 5.973870 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209333 4.270314 2.794514 29 C 6.492416 5.521795 4.950471 3.765377 2.422025 30 C 5.132772 4.136953 3.768390 2.486258 1.400036 31 C 8.829587 7.727411 6.620470 5.705550 4.229765 32 H 6.297054 7.320487 9.048923 9.455297 10.881070 33 H 5.004242 6.457197 8.793364 8.604248 9.780492 34 H 2.955120 3.066150 4.302760 4.668337 5.993427 35 H 4.916751 5.316827 6.744162 6.290509 6.954546 36 H 1.085129 2.129934 4.480062 3.913371 4.952059 37 H 4.931858 3.482862 1.080094 2.211295 2.943435 38 H 6.288316 4.840448 2.737643 2.738091 2.162679 39 H 8.220295 6.865256 5.071066 4.653253 3.404501 40 H 6.953425 6.157560 5.889795 4.632796 3.404734 41 H 4.484234 3.744112 4.035088 2.678957 2.147580 42 H 2.758801 4.154201 6.486341 6.218793 7.371943 43 H 3.081955 4.118637 6.094778 6.157266 7.448090 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914073 13.229637 13.601017 12.716243 11.343641 33 H 11.051751 12.176315 12.170688 11.035436 9.787388 34 H 6.966137 8.225438 8.627730 7.874543 6.548983 35 H 8.135604 8.953955 8.743174 7.664202 6.696384 36 H 6.254276 7.324231 7.326287 6.256830 4.969242 37 H 2.922789 4.252807 5.282604 5.303614 4.304189 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612767 9.734914 9.782080 8.715199 7.447391 43 H 8.515122 9.743154 10.027338 9.145534 7.828125 31 32 33 34 35 31 C 0.000000 32 H 15.008778 0.000000 33 H 13.459424 4.166778 0.000000 34 H 10.014479 5.505076 6.080308 0.000000 35 H 9.845674 7.895465 7.002149 4.191046 0.000000 36 H 8.644337 6.866968 4.866068 3.964625 5.170738 37 H 6.622289 9.745368 9.771674 5.007314 7.547348 38 H 4.583020 11.782024 11.258140 6.909653 8.579240 39 H 2.675574 14.046866 13.148588 9.030517 9.907934 40 H 2.676266 13.178794 11.221722 8.456105 7.752636 41 H 4.596075 10.709179 8.915599 6.112000 5.939254 42 H 11.090706 5.195539 2.573252 4.784617 6.269200 43 H 11.391911 4.810916 3.530570 4.754609 7.325199 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591049 2.279947 0.000000 39 H 8.313209 4.706319 2.453945 0.000000 40 H 6.588385 6.321213 4.956457 4.302970 0.000000 41 H 4.192271 4.776099 4.296114 4.955309 2.475528 42 H 2.492066 7.491972 8.824302 10.689311 8.994966 43 H 3.226164 6.971178 8.516667 10.593768 9.603720 41 42 43 41 H 0.000000 42 H 6.655175 0.000000 43 H 7.230215 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257181 0.0643489 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7253303508 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6911866889 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000008 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3327 1225. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2011 764. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001367 -0.000000277 -0.000000078 2 9 -0.000000164 -0.000001725 -0.000000004 3 9 -0.000001251 0.000001138 0.000000181 4 8 0.000001094 0.000000584 -0.000000099 5 1 0.000001273 0.000000770 -0.000000076 6 7 0.000000102 0.000002032 -0.000000027 7 7 0.000001043 0.000001481 -0.000000035 8 7 0.000000353 0.000001733 -0.000000011 9 7 -0.000000026 -0.000000084 0.000000048 10 7 -0.000001158 -0.000001906 0.000000118 11 6 0.000000768 0.000001594 -0.000000034 12 6 -0.000000250 0.000002160 0.000000138 13 6 0.000000348 0.000001695 -0.000000024 14 6 0.000000513 0.000000973 0.000000020 15 6 -0.000000248 0.000000298 -0.000000107 16 6 0.000000092 -0.000000556 0.000000018 17 6 -0.000000623 -0.000000934 0.000000012 18 6 -0.000001298 -0.000001051 0.000000082 19 6 -0.000001306 -0.000000103 0.000000136 20 6 -0.000001061 0.000000422 0.000000041 21 6 0.000000039 0.000000541 0.000000081 22 6 0.000000414 0.000000042 -0.000000092 23 6 0.000001165 -0.000000698 -0.000000111 24 6 0.000000512 -0.000000627 -0.000000048 25 6 0.000000146 -0.000000875 -0.000000036 26 6 0.000000600 -0.000001229 -0.000000034 27 6 0.000000304 -0.000001428 -0.000000013 28 6 -0.000000553 -0.000001399 0.000000089 29 6 -0.000001054 -0.000001104 0.000000098 30 6 -0.000000679 -0.000000758 0.000000051 31 6 -0.000000795 -0.000001801 -0.000000197 32 1 0.000001174 0.000001432 -0.000000073 33 1 -0.000000688 0.000002425 0.000000088 34 1 0.000000638 -0.000000690 -0.000000041 35 1 -0.000001680 -0.000001372 0.000000067 36 1 -0.000000419 0.000000953 0.000000031 37 1 0.000001657 -0.000001063 -0.000000157 38 1 0.000001244 -0.000001293 -0.000000104 39 1 0.000000670 -0.000001779 -0.000000088 40 1 -0.000001635 -0.000001009 0.000000078 41 1 -0.000001044 -0.000000510 0.000000059 42 1 -0.000000281 0.000001921 0.000000064 43 1 0.000000695 0.000002078 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002425 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 0.000000197 RMS 0.000000055 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= -3.55D-11 DEPred=-6.55D-12 R= 5.41D+00 Trust test= 5.41D+00 RLast= 3.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-6.50866618D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42397 0.57603 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 -0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 0.00000 -0.00000 1.84815 R6 2.59916 0.00000 -0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 -0.00000 0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 0.00000 -0.00000 0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 -0.00000 0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 0.00000 -0.00000 0.00000 -0.00000 2.04135 R17 2.04006 0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 0.00000 -0.00000 -0.00000 2.06517 R21 2.97854 -0.00000 0.00000 0.00000 0.00000 2.97855 R22 2.77334 0.00000 -0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 0.00000 -0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 -0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 -0.00000 0.00000 2.79168 R33 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 -0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 0.00000 -0.00000 0.00000 2.61820 R40 2.04898 0.00000 -0.00000 0.00000 -0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 0.00000 0.00000 2.04716 A1 1.55417 0.00000 -0.00000 0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 -0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 0.00000 -0.00000 1.91029 A6 2.09533 0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 -0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 0.00000 0.00000 2.00039 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 -0.00000 0.00000 1.92621 A13 2.21286 -0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 0.00000 -0.00000 0.00000 -0.00000 2.14411 A15 1.92440 -0.00000 0.00000 -0.00000 -0.00000 1.92440 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 -0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 -0.00000 0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 -0.00000 0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 -0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 0.00000 -0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 0.00000 -0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 -0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 0.00000 -0.00000 0.00000 2.16552 A28 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 -0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A31 2.09810 -0.00000 0.00000 -0.00000 -0.00000 2.09810 A32 2.08312 0.00000 -0.00000 0.00000 0.00000 2.08312 A33 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 -0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 -0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 0.00000 -0.00000 0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 0.00000 0.00000 -0.00000 0.00000 1.94660 A49 1.99233 -0.00000 0.00000 -0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 -0.00000 0.00000 2.10238 A54 2.24898 0.00000 -0.00000 0.00000 -0.00000 2.24898 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 -0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 -0.00000 0.00000 0.00000 2.08788 A60 2.07705 -0.00000 0.00000 -0.00000 0.00000 2.07705 A61 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 -0.00000 0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 -0.00000 0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 -0.00000 0.00000 0.00000 2.07990 A75 2.09559 0.00000 0.00000 -0.00000 0.00000 2.09559 A76 3.14155 -0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 -0.00000 0.00000 -0.00000 3.12291 D5 -0.84934 0.00000 0.00000 0.00001 0.00001 -0.84933 D6 1.68032 -0.00000 0.00000 0.00001 0.00001 1.68033 D7 2.90251 -0.00000 0.00000 0.00000 0.00001 2.90252 D8 -0.00796 0.00000 -0.00000 0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 0.00000 -0.00000 3.13446 D10 0.00703 -0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11802 -0.00000 -0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01966 -0.00000 0.00000 0.00000 0.00000 0.01967 D20 -0.84166 -0.00000 -0.00000 -0.00001 -0.00001 -0.84167 D21 -2.99531 -0.00000 -0.00000 -0.00001 -0.00001 -2.99533 D22 1.21493 -0.00000 -0.00000 -0.00001 -0.00001 1.21491 D23 2.27162 -0.00000 -0.00001 -0.00001 -0.00002 2.27160 D24 0.11797 -0.00000 -0.00001 -0.00001 -0.00002 0.11795 D25 -1.95497 -0.00000 -0.00001 -0.00001 -0.00002 -1.95499 D26 -0.00365 0.00000 0.00000 -0.00000 0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13482 D30 1.17677 0.00000 -0.00000 -0.00000 -0.00000 1.17677 D31 -1.31006 -0.00000 -0.00000 0.00000 -0.00000 -1.31006 D32 -2.61582 0.00000 -0.00000 0.00000 -0.00000 -2.61582 D33 -2.99542 -0.00000 -0.00000 -0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 -0.00000 0.00000 0.00000 0.80093 D35 -0.50483 0.00000 -0.00000 0.00000 0.00000 -0.50483 D36 -0.89807 -0.00000 -0.00000 0.00000 -0.00000 -0.89807 D37 2.89828 -0.00000 -0.00000 0.00000 0.00000 2.89828 D38 1.59253 0.00000 -0.00000 0.00000 0.00000 1.59253 D39 -0.03306 -0.00000 0.00000 -0.00000 -0.00000 -0.03306 D40 -2.58384 -0.00000 0.00000 -0.00000 -0.00000 -2.58384 D41 2.44363 -0.00000 0.00000 -0.00000 -0.00000 2.44362 D42 -0.10715 -0.00000 -0.00000 -0.00000 -0.00000 -0.10715 D43 0.08074 0.00000 -0.00000 0.00000 0.00000 0.08074 D44 2.67714 0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 0.00000 -0.00000 -2.39860 D46 0.19780 -0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 0.00000 0.00000 0.00000 0.00001 -2.87880 D48 0.27919 0.00000 0.00000 0.00000 0.00000 0.27920 D49 -0.25761 0.00000 0.00000 0.00000 0.00001 -0.25760 D50 2.90039 0.00000 0.00000 0.00000 0.00000 2.90040 D51 2.30480 -0.00000 0.00000 0.00001 0.00001 2.30481 D52 -0.82039 -0.00000 0.00000 0.00000 0.00001 -0.82038 D53 0.02713 0.00000 -0.00000 -0.00001 -0.00001 0.02712 D54 3.06912 0.00000 -0.00000 -0.00000 -0.00001 3.06911 D55 -2.54456 -0.00000 -0.00000 -0.00001 -0.00001 -2.54457 D56 0.49743 -0.00000 -0.00000 -0.00000 -0.00001 0.49742 D57 1.18262 -0.00000 -0.00000 -0.00001 -0.00001 1.18261 D58 -2.05858 0.00000 -0.00000 -0.00001 -0.00001 -2.05859 D59 -0.23421 0.00000 -0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57214 0.00000 -0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 0.00000 -0.00000 0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 0.00000 0.00000 0.00000 -0.05683 D63 3.12940 -0.00000 -0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 0.00000 -0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 0.00000 -0.00000 -0.00000 -0.00000 -2.84724 D68 0.46482 -0.00000 -0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00000 0.00000 2.70798 D73 2.79024 0.00000 0.00000 0.00000 0.00001 2.79024 D74 -0.24872 0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05477 0.00000 0.00000 -0.00000 0.00000 -0.05477 D76 3.07015 -0.00000 0.00000 -0.00000 -0.00000 3.07015 D77 1.28104 0.00000 0.00000 -0.00000 0.00000 1.28104 D78 -1.87722 0.00000 0.00000 -0.00000 0.00000 -1.87722 D79 -2.67221 0.00000 0.00000 -0.00000 0.00000 -2.67221 D80 0.45272 0.00000 0.00000 -0.00000 -0.00000 0.45272 D81 0.00751 -0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 -0.00000 -0.00000 0.00000 0.00000 3.13898 D83 -3.12191 0.00000 0.00000 -0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95256 0.00000 0.00001 0.00000 0.00001 -2.95256 D86 0.18960 0.00000 0.00001 0.00000 0.00001 0.18961 D87 0.19957 0.00000 0.00001 0.00000 0.00001 0.19958 D88 -2.94145 0.00000 0.00001 0.00000 0.00001 -2.94144 D89 -3.13207 -0.00000 -0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 0.00000 0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 -0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 0.00000 0.00000 -0.00000 0.00000 -3.12037 D93 3.13406 -0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 0.00000 0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 -0.00000 0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 -0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 0.00000 0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 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 0.000009 0.000004 NO Predicted change in Energy=-1.338614D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721814 5.243761 7.310625 2 9 0 -1.084178 8.017448 3.886607 3 9 0 3.937980 9.708415 4.055860 4 8 0 3.114098 5.633792 4.849457 5 1 0 3.284141 5.418552 3.910715 6 7 0 5.213034 7.482200 0.928335 7 7 0 4.354768 6.046529 2.436330 8 7 0 4.959646 7.083865 3.063283 9 7 0 2.065431 7.505617 8.473205 10 7 0 -0.534372 9.408725 15.376998 11 6 0 4.530790 6.334507 1.159227 12 6 0 5.460296 7.926981 2.149614 13 6 0 4.959978 7.156848 4.514391 14 6 0 3.561065 6.918541 5.052947 15 6 0 2.448744 8.030808 4.953224 16 6 0 1.090567 7.559634 4.614015 17 6 0 0.150185 8.435699 4.211109 18 6 0 0.392186 9.854511 4.357304 19 6 0 1.681692 10.263484 4.334119 20 6 0 2.691155 9.395238 4.469484 21 6 0 3.116206 7.540176 6.305735 22 6 0 2.334986 6.873592 7.367696 23 6 0 1.062604 5.467376 8.877205 24 6 0 1.343720 6.721201 9.345026 25 6 0 0.941887 7.282063 10.649761 26 6 0 0.408182 6.470603 11.658887 27 6 0 0.024731 7.012439 12.875015 28 6 0 0.177389 8.385444 13.100761 29 6 0 0.716107 9.205950 12.103682 30 6 0 1.093955 8.652881 10.890247 31 6 0 -0.216171 8.951375 14.359640 32 1 0 4.154092 5.693275 0.375754 33 1 0 5.983919 8.833297 2.413899 34 1 0 0.855413 6.507568 4.707216 35 1 0 -0.445376 10.491033 4.637773 36 1 0 3.761037 8.313032 6.711184 37 1 0 0.503667 4.675706 9.354124 38 1 0 0.298327 5.402911 11.505213 39 1 0 -0.386216 6.376956 13.651019 40 1 0 0.834979 10.268816 12.280739 41 1 0 1.511536 9.282074 10.113517 42 1 0 5.357479 8.124358 4.806932 43 1 0 5.603530 6.368717 4.913129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224063 0.000000 3 F 5.952985 5.301894 0.000000 4 O 2.854457 4.922846 4.232155 0.000000 5 H 3.745772 5.083016 4.341831 0.977998 0.000000 6 N 7.611363 6.978018 4.045146 4.816362 4.107781 7 N 5.597824 5.964055 4.025667 2.744594 1.927279 8 N 5.648845 6.170676 2.986180 2.949437 2.509726 9 N 2.566253 5.587386 5.279365 4.211292 5.163081 10 N 9.354340 11.587364 12.176202 11.763952 12.727064 11 C 6.849801 6.465195 4.486107 4.014451 3.156548 12 C 6.914619 6.771666 3.020716 4.248825 3.758901 13 C 4.686633 6.137309 2.786615 2.416453 2.488880 14 C 3.359292 4.913880 2.986577 1.375416 1.905609 15 C 3.722016 3.690445 2.416082 2.489809 2.934041 16 C 3.610187 2.338424 3.610617 2.803387 3.144938 17 C 4.718632 1.343088 3.998912 4.128311 4.360630 18 C 5.634629 2.403332 3.561582 5.046335 5.314187 19 C 5.835994 3.590958 2.340164 4.873542 5.120594 20 C 5.123131 4.060934 1.350458 3.804174 4.059296 21 C 2.868389 4.870646 3.230869 2.398969 3.203999 22 C 1.742294 5.011693 4.644789 2.913014 3.868948 23 C 1.714274 6.001467 7.035593 4.523171 5.440922 24 C 2.542552 6.113041 6.605218 4.952457 5.915561 25 C 3.989084 7.098308 7.638277 6.409276 7.373843 26 C 4.705120 8.064006 8.986040 7.374996 8.331393 27 C 6.080358 9.112146 10.017949 8.709445 9.670724 28 C 6.766173 9.307395 9.884459 9.180407 10.144521 29 C 6.299507 8.495521 8.683340 8.434125 9.384237 30 C 4.982971 7.361997 7.477398 7.048902 7.998229 31 C 8.197000 10.550359 11.135438 10.608517 11.572081 32 H 7.362776 6.720664 5.450801 4.593380 3.650785 33 H 7.418102 7.265842 2.765454 4.940106 4.603231 34 H 3.020860 2.591360 4.491315 2.425979 2.778325 35 H 6.274928 2.662881 4.490537 6.025567 6.337821 36 H 3.733389 5.616201 3.004854 3.326092 4.055622 37 H 2.445906 6.601684 8.074297 5.293799 6.157399 38 H 4.432404 8.172532 9.342232 7.230557 8.160375 39 H 6.777058 9.925830 11.039219 9.501157 10.452922 40 H 7.123180 8.900183 8.808592 9.049960 9.979015 41 H 4.920203 6.863775 6.539465 6.602158 7.519553 42 H 5.271089 6.507946 2.255731 3.352236 3.524673 43 H 4.699067 6.964014 3.829171 2.596429 2.699484 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175146 6.619203 6.149927 0.000000 10 N 15.668696 14.236183 13.682718 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806649 15.402977 12 C 1.323061 2.200113 1.340256 7.189607 14.597783 13 C 3.609666 2.432576 1.452942 4.916528 12.379622 14 C 4.478743 2.870027 2.437647 3.778854 11.382427 15 C 4.913451 3.728947 3.282256 3.579528 10.929441 16 C 5.530368 4.205569 4.195343 3.980782 11.040895 17 C 6.108863 5.151358 5.126000 4.764314 11.229090 18 C 6.373874 5.821763 5.496605 5.025704 11.067560 19 C 5.639617 5.341316 4.740252 4.988499 11.295429 20 C 4.749666 4.256193 3.530708 4.471239 11.374447 21 C 5.772043 4.328662 3.757657 2.408993 9.955199 22 C 7.079473 5.392766 5.045892 1.301639 8.877445 23 C 9.190763 7.256627 7.183430 2.307229 7.767359 24 C 9.294697 7.566483 7.257185 1.377042 6.865471 25 C 10.620210 8.979685 8.586985 2.459618 5.389694 26 C 11.800622 10.040464 9.745579 3.737151 4.831700 27 C 13.033124 11.342325 10.983104 4.876845 3.509231 28 C 13.203845 11.689786 11.194420 5.074749 2.595180 29 C 12.168897 10.801828 10.209784 4.229915 3.509901 30 C 10.843292 9.428397 8.869427 2.846414 4.832565 31 C 14.561412 13.095684 12.565205 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556622 16.150033 33 H 2.150959 3.228113 2.128696 7.337061 14.521059 34 H 5.849676 4.197019 4.458628 4.079573 11.144167 35 H 7.404769 6.902271 6.580431 5.470594 10.793992 36 H 6.019960 4.874826 4.031711 2.575212 9.733828 37 H 10.052287 8.035297 8.076488 3.350152 7.730071 38 H 11.846861 9.955580 9.788752 4.091100 5.632997 39 H 13.944169 12.180121 11.881839 5.839024 3.491787 40 H 12.482374 11.275149 10.588592 4.862777 3.493093 41 H 10.065197 8.802949 8.150299 2.480569 5.648540 42 H 3.934049 3.307953 2.069108 4.966083 12.169215 43 H 4.155829 2.792444 2.085175 5.146341 12.506320 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054938 3.612945 1.517824 0.000000 15 C 4.648308 4.115878 2.694935 1.576179 0.000000 16 C 5.027090 5.030184 3.891594 2.589792 1.477062 17 C 5.737481 5.718901 4.986136 3.826821 2.449091 18 C 6.304456 5.854486 5.307239 4.375572 2.812551 19 C 5.799496 4.950672 4.520049 3.903511 2.440595 20 C 4.869305 3.899451 3.187470 2.689089 1.467800 21 C 5.471858 4.787246 2.599106 1.467586 1.586037 22 C 6.607364 6.172971 3.887437 2.619800 2.679882 23 C 8.505729 8.405346 6.089170 4.793030 4.887760 24 C 8.792852 8.376995 6.049970 4.835028 4.714241 25 C 10.190599 9.648027 7.335086 6.190037 5.939846 26 C 11.280837 10.866055 8.499035 7.333468 7.180811 27 C 12.570754 12.058855 9.709663 8.584825 8.346717 28 C 12.874730 12.167453 9.904966 8.852591 8.465647 29 C 11.940607 11.100746 8.933454 7.939704 7.450641 30 C 10.577308 9.797475 7.604984 6.570284 6.121329 31 C 14.269988 13.503940 11.266845 10.247657 9.819872 32 H 1.080236 3.137226 4.463162 4.871251 5.415302 33 H 3.151148 1.079554 2.875935 4.062153 4.426017 34 H 5.111416 5.455365 4.160072 2.758438 2.217991 35 H 7.357935 6.902337 6.352154 5.383924 3.811580 36 H 5.944015 4.883076 2.756831 2.175855 2.211829 37 H 9.280393 9.329733 7.031201 5.733944 5.865830 38 H 11.216998 10.979257 8.583640 7.387444 7.379613 39 H 13.424739 12.994868 10.614518 9.476348 9.296443 40 H 12.362274 11.380573 9.328243 8.420027 7.829776 41 H 9.898654 8.991815 6.910756 5.949472 5.391906 42 H 4.146412 2.666621 1.086123 2.177527 2.913914 43 H 3.904321 3.175802 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639225 3.739880 4.070973 3.655340 2.644569 22 C 3.098708 4.144584 4.660774 4.595732 3.858132 23 C 4.749012 5.604990 6.334503 6.635176 6.124401 24 C 4.811395 5.542665 5.966609 6.145826 5.721622 25 C 6.043954 6.588923 6.820167 7.023070 6.761750 26 C 7.161135 7.706981 8.047621 8.346256 8.090301 27 C 8.347428 8.780927 8.986869 9.287719 9.134577 28 C 8.575588 8.889836 8.868615 9.090873 9.046416 29 C 7.677610 7.950237 7.780227 7.900433 7.887815 30 C 6.370737 6.748982 6.679502 6.776599 6.657953 31 C 9.930847 10.168227 10.061436 10.287594 10.318176 32 H 5.552597 6.185637 6.878994 6.532092 5.709933 33 H 5.514311 6.117230 6.007261 4.923600 3.922181 34 H 1.082048 2.112146 3.396917 3.863787 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478095 4.393595 4.389313 3.711924 2.709435 37 H 5.579438 6.380682 7.197268 7.603385 7.135741 38 H 7.264138 7.900867 8.421292 8.772882 8.435981 39 H 9.232933 9.676675 9.953514 10.304657 10.143018 40 H 8.135333 8.303505 7.946605 7.991603 8.076152 41 H 5.778281 6.116212 5.891911 5.864602 5.767097 42 H 4.308442 5.250510 5.277284 4.279115 2.972926 43 H 4.677028 5.874029 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093735 4.721153 3.028611 2.508383 1.400587 27 C 7.279503 5.973870 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209333 4.270314 2.794514 29 C 6.492416 5.521796 4.950470 3.765377 2.422025 30 C 5.132773 4.136954 3.768390 2.486258 1.400036 31 C 8.829587 7.727410 6.620469 5.705550 4.229765 32 H 6.297057 7.320488 9.048922 9.455297 10.881071 33 H 5.004232 6.457187 8.793355 8.604238 9.780482 34 H 2.955119 3.066148 4.302759 4.668336 5.993426 35 H 4.916759 5.316839 6.744177 6.290527 6.954566 36 H 1.085129 2.129934 4.480062 3.913371 4.952059 37 H 4.931858 3.482862 1.080094 2.211295 2.943435 38 H 6.288315 4.840447 2.737645 2.738091 2.162679 39 H 8.220293 6.865255 5.071066 4.653253 3.404501 40 H 6.953426 6.157560 5.889795 4.632796 3.404734 41 H 4.484236 3.744113 4.035087 2.678957 2.147580 42 H 2.758802 4.154202 6.486342 6.218794 7.371944 43 H 3.081955 4.118638 6.094779 6.157267 7.448091 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914074 13.229638 13.601019 12.716246 11.343644 33 H 11.051740 12.176305 12.170677 11.035426 9.787378 34 H 6.966140 8.225440 8.627730 7.874540 6.548980 35 H 8.135629 8.953981 8.743198 7.664221 6.696400 36 H 6.254274 7.324230 7.326287 6.256832 4.969244 37 H 2.922790 4.252808 5.282604 5.303613 4.304188 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392273 2.144589 1.083313 42 H 8.612766 9.734913 9.782080 8.715202 7.447395 43 H 8.515120 9.743152 10.027338 9.145537 7.828129 31 32 33 34 35 31 C 0.000000 32 H 15.008780 0.000000 33 H 13.459413 4.166778 0.000000 34 H 10.014479 5.505081 6.080287 0.000000 35 H 9.845699 7.895466 7.002110 4.191046 0.000000 36 H 8.644337 6.866971 4.866060 3.964624 5.170748 37 H 6.622289 9.745367 9.771666 5.007314 7.547362 38 H 4.583020 11.782023 11.258130 6.909658 8.579266 39 H 2.675573 14.046866 13.148578 9.030521 9.907963 40 H 2.676266 13.178799 11.221712 8.456101 7.752652 41 H 4.596074 10.709183 8.915589 6.111994 5.939264 42 H 11.090707 5.195540 2.573252 4.784616 6.269202 43 H 11.391910 4.810911 3.530580 4.754608 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591046 2.279950 0.000000 39 H 8.313207 4.706320 2.453945 0.000000 40 H 6.588387 6.321212 4.956457 4.302970 0.000000 41 H 4.192275 4.776097 4.296114 4.955309 2.475528 42 H 2.492067 7.491973 8.824299 10.689309 8.994970 43 H 3.226165 6.971179 8.516662 10.593764 9.603724 41 42 43 41 H 0.000000 42 H 6.655180 0.000000 43 H 7.230221 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257179 0.0643489 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7252218568 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6910781971 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000012 0.000011 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2314 1642. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2248 2157. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001380 -0.000000199 -0.000000124 2 9 -0.000000268 -0.000001746 -0.000000036 3 9 -0.000001259 0.000001110 0.000000079 4 8 0.000001120 0.000000562 -0.000000023 5 1 0.000001278 0.000000798 -0.000000124 6 7 0.000000083 0.000001954 0.000000115 7 7 0.000000746 0.000001464 -0.000000028 8 7 0.000000228 0.000001793 -0.000000036 9 7 0.000000052 -0.000000161 -0.000000031 10 7 -0.000001131 -0.000001969 -0.000000027 11 6 0.000000860 0.000001704 -0.000000103 12 6 0.000000097 0.000002079 0.000000027 13 6 0.000000253 0.000001647 0.000000110 14 6 0.000000524 0.000001159 -0.000000046 15 6 -0.000000262 0.000000049 0.000000092 16 6 0.000000031 -0.000000517 -0.000000074 17 6 -0.000000374 -0.000001008 0.000000057 18 6 -0.000001281 -0.000000878 0.000000108 19 6 -0.000001560 -0.000000260 0.000000145 20 6 -0.000000876 0.000000555 0.000000024 21 6 -0.000000105 0.000000538 0.000000066 22 6 0.000000464 0.000000085 -0.000000088 23 6 0.000001167 -0.000000729 -0.000000057 24 6 0.000000465 -0.000000574 -0.000000036 25 6 0.000000146 -0.000000873 -0.000000016 26 6 0.000000568 -0.000001202 -0.000000063 27 6 0.000000248 -0.000001606 -0.000000127 28 6 -0.000000517 -0.000001449 -0.000000039 29 6 -0.000000923 -0.000001057 -0.000000021 30 6 -0.000000623 -0.000000788 0.000000034 31 6 -0.000000916 -0.000001593 0.000000260 32 1 0.000001133 0.000001452 -0.000000055 33 1 -0.000000638 0.000002388 0.000000082 34 1 0.000000638 -0.000000654 -0.000000067 35 1 -0.000001639 -0.000001394 0.000000124 36 1 -0.000000419 0.000000942 0.000000022 37 1 0.000001646 -0.000001083 -0.000000140 38 1 0.000001188 -0.000001284 -0.000000131 39 1 0.000000593 -0.000001770 -0.000000071 40 1 -0.000001586 -0.000000986 0.000000123 41 1 -0.000000993 -0.000000526 0.000000090 42 1 -0.000000272 0.000001953 0.000000052 43 1 0.000000732 0.000002073 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002388 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 0.000000291 RMS 0.000000059 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= -5.46D-12 DEPred=-1.34D-11 R= 4.08D-01 Trust test= 4.08D-01 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-7.26363121D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58339 0.41661 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 -0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 -0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 -0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 -0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 -0.00000 -0.00000 -0.00000 -0.00000 2.97854 R22 2.77333 -0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 -0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 0.00000 -0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 -0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 0.00000 0.00000 2.04716 A1 1.55417 0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 -0.00000 -0.00000 2.27728 A8 1.94944 0.00000 0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92440 0.00000 0.00000 0.00000 0.00000 1.92440 A16 1.89002 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 0.00000 0.00000 2.00804 A24 2.11434 0.00000 0.00000 -0.00000 0.00000 2.11434 A25 2.11269 0.00000 -0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 -0.00000 0.00000 0.00000 2.16552 A28 1.95272 0.00000 -0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07615 A30 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09810 0.00000 0.00000 0.00000 0.00000 2.09810 A32 2.08312 -0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 -0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00000 2.11886 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12945 -0.00000 0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 -0.00000 0.00000 0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 0.00000 0.00000 1.99233 A50 2.19525 -0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 0.00000 0.00000 1.93177 A53 2.10238 0.00000 -0.00000 0.00000 0.00000 2.10238 A54 2.24898 0.00000 0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 -0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 -0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 -0.00000 0.00000 0.00000 2.08788 A60 2.07705 0.00000 -0.00000 0.00000 0.00000 2.07705 A61 2.10750 0.00000 0.00000 -0.00000 0.00000 2.10750 A62 2.10250 -0.00000 0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 -0.00000 0.00000 0.00000 2.07312 A64 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 0.00000 0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 0.00000 0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 0.00000 0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 -0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 -0.00000 -0.00000 3.12291 D5 -0.84933 -0.00000 -0.00000 -0.00001 -0.00001 -0.84934 D6 1.68033 0.00000 -0.00000 -0.00001 -0.00001 1.68032 D7 2.90252 -0.00000 -0.00000 -0.00001 -0.00001 2.90251 D8 -0.00796 -0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 0.00000 0.00000 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 -0.00000 0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 -0.00000 -0.00001 -0.00001 0.01966 D20 -0.84167 0.00000 0.00001 0.00001 0.00002 -0.84165 D21 -2.99533 0.00000 0.00001 0.00001 0.00002 -2.99531 D22 1.21491 0.00000 0.00001 0.00001 0.00002 1.21494 D23 2.27160 0.00000 0.00001 0.00002 0.00003 2.27163 D24 0.11795 0.00000 0.00001 0.00002 0.00003 0.11798 D25 -1.95499 0.00000 0.00001 0.00002 0.00003 -1.95496 D26 -0.00365 -0.00000 -0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 0.00000 -0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17677 0.00000 0.00000 0.00000 0.00000 1.17677 D31 -1.31006 0.00000 0.00000 -0.00000 -0.00000 -1.31006 D32 -2.61582 -0.00000 0.00000 0.00000 0.00000 -2.61582 D33 -2.99542 0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 0.00000 -0.00000 -0.00000 -0.00000 0.80093 D35 -0.50483 -0.00000 -0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89807 0.00000 0.00000 0.00000 0.00000 -0.89807 D37 2.89828 0.00000 -0.00000 -0.00000 -0.00000 2.89828 D38 1.59253 -0.00000 -0.00000 -0.00000 -0.00000 1.59253 D39 -0.03306 0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 0.00000 0.00000 0.00000 0.00001 2.44363 D42 -0.10715 0.00000 0.00000 0.00000 0.00001 -0.10715 D43 0.08074 -0.00000 -0.00000 -0.00000 -0.00000 0.08073 D44 2.67714 0.00000 -0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 0.00000 -0.00000 -0.00000 -2.39860 D46 0.19780 0.00000 0.00000 -0.00000 -0.00000 0.19780 D47 -2.87880 -0.00000 -0.00000 -0.00000 -0.00001 -2.87881 D48 0.27920 -0.00000 -0.00000 -0.00000 -0.00000 0.27919 D49 -0.25760 -0.00000 -0.00000 -0.00000 -0.00001 -0.25761 D50 2.90040 -0.00000 -0.00000 -0.00000 -0.00000 2.90039 D51 2.30481 -0.00000 -0.00000 -0.00000 -0.00001 2.30480 D52 -0.82038 -0.00000 -0.00000 -0.00000 -0.00001 -0.82039 D53 0.02712 0.00000 0.00000 0.00001 0.00001 0.02714 D54 3.06911 -0.00000 0.00000 0.00000 0.00001 3.06912 D55 -2.54457 0.00000 0.00000 0.00001 0.00001 -2.54456 D56 0.49742 0.00000 0.00000 0.00000 0.00001 0.49743 D57 1.18261 0.00000 0.00000 0.00001 0.00001 1.18262 D58 -2.05859 0.00000 0.00000 0.00001 0.00001 -2.05858 D59 -0.23421 -0.00000 0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 -0.00000 0.00000 0.00000 0.00000 -2.57214 D61 2.28111 -0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 0.00000 0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12940 D64 -0.20668 -0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46482 0.00000 0.00000 0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 -0.00000 -0.00000 2.70798 D73 2.79024 -0.00000 -0.00000 -0.00001 -0.00001 2.79024 D74 -0.24871 -0.00000 -0.00000 -0.00000 -0.00000 -0.24872 D75 -0.05477 0.00000 -0.00000 0.00001 0.00001 -0.05476 D76 3.07015 0.00000 0.00000 0.00001 0.00001 3.07017 D77 1.28104 -0.00000 -0.00000 0.00001 0.00001 1.28105 D78 -1.87722 -0.00000 -0.00000 0.00001 0.00001 -1.87721 D79 -2.67221 -0.00000 -0.00000 0.00001 0.00001 -2.67220 D80 0.45272 0.00000 0.00000 0.00001 0.00001 0.45273 D81 0.00751 0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 0.00000 0.00000 -3.12191 D84 0.00956 -0.00000 -0.00000 0.00000 0.00000 0.00956 D85 -2.95256 -0.00000 -0.00000 0.00001 0.00000 -2.95255 D86 0.18961 -0.00000 -0.00000 0.00001 0.00000 0.18961 D87 0.19958 -0.00000 -0.00000 0.00001 0.00000 0.19958 D88 -2.94144 -0.00000 -0.00000 0.00001 0.00000 -2.94144 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 0.00000 0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 -0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.848460D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721836 5.243752 7.310631 2 9 0 -1.084184 8.017458 3.886648 3 9 0 3.937978 9.708406 4.055839 4 8 0 3.114099 5.633788 4.849454 5 1 0 3.284129 5.418556 3.910708 6 7 0 5.213044 7.482198 0.928328 7 7 0 4.354740 6.046544 2.436319 8 7 0 4.959642 7.083865 3.063275 9 7 0 2.065438 7.505614 8.473204 10 7 0 -0.534406 9.408736 15.376978 11 6 0 4.530771 6.334522 1.159216 12 6 0 5.460316 7.926969 2.149609 13 6 0 4.959979 7.156843 4.514383 14 6 0 3.561067 6.918537 5.052944 15 6 0 2.448749 8.030805 4.953228 16 6 0 1.090567 7.559635 4.614030 17 6 0 0.150183 8.435704 4.211138 18 6 0 0.392189 9.854515 4.357337 19 6 0 1.681696 10.263483 4.334137 20 6 0 2.691159 9.395235 4.469486 21 6 0 3.116216 7.540171 6.305736 22 6 0 2.334999 6.873587 7.367698 23 6 0 1.062623 5.467368 8.877210 24 6 0 1.343730 6.721198 9.345026 25 6 0 0.941890 7.282062 10.649758 26 6 0 0.408190 6.470602 11.658887 27 6 0 0.024731 7.012441 12.875011 28 6 0 0.177374 8.385450 13.100750 29 6 0 0.716086 9.205955 12.103668 30 6 0 1.093943 8.652883 10.890237 31 6 0 -0.216196 8.951384 14.359625 32 1 0 4.154058 5.693301 0.375741 33 1 0 5.983961 8.833272 2.413896 34 1 0 0.855412 6.507569 4.707230 35 1 0 -0.445367 10.491038 4.637820 36 1 0 3.761052 8.313025 6.711183 37 1 0 0.503689 4.675697 9.354131 38 1 0 0.298348 5.402908 11.505219 39 1 0 -0.386212 6.376959 13.651018 40 1 0 0.834947 10.268823 12.280719 41 1 0 1.511519 9.282076 10.113504 42 1 0 5.357482 8.124353 4.806925 43 1 0 5.603532 6.368711 4.913117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224065 0.000000 3 F 5.952991 5.301890 0.000000 4 O 2.854456 4.922850 4.232152 0.000000 5 H 3.745771 5.083014 4.341820 0.977998 0.000000 6 N 7.611371 6.978055 4.045135 4.816370 4.107788 7 N 5.597820 5.964047 4.025639 2.744591 1.927278 8 N 5.648845 6.170687 2.986168 2.949439 2.509729 9 N 2.566253 5.587361 5.279376 4.211292 5.163079 10 N 9.354340 11.587304 12.176215 11.763953 12.727062 11 C 6.849804 6.465206 4.486081 4.014455 3.156552 12 C 6.914626 6.771704 3.020719 4.248833 3.758909 13 C 4.686629 6.137313 2.786615 2.416453 2.488883 14 C 3.359291 4.913882 2.986578 1.375416 1.905608 15 C 3.722018 3.690446 2.416083 2.489809 2.934034 16 C 3.610191 2.338424 3.610615 2.803389 3.144932 17 C 4.718634 1.343088 3.998910 4.128314 4.360626 18 C 5.634630 2.403332 3.561582 5.046336 5.314182 19 C 5.835994 3.590956 2.340164 4.873541 5.120586 20 C 5.123135 4.060934 1.350458 3.804173 4.059289 21 C 2.868388 4.870642 3.230878 2.398970 3.203998 22 C 1.742294 5.011682 4.644799 2.913014 3.868947 23 C 1.714274 6.001454 7.035602 4.523171 5.440921 24 C 2.542552 6.113015 6.605228 4.952458 5.915559 25 C 3.989084 7.098270 7.638289 6.409276 7.373841 26 C 4.705120 8.063972 8.986051 7.374997 8.331393 27 C 6.080358 9.112104 10.017961 8.709446 9.670723 28 C 6.766173 9.307342 9.884471 9.180407 10.144519 29 C 6.299507 8.495465 8.683352 8.434125 9.384234 30 C 4.982971 7.361947 7.477410 7.048902 7.998225 31 C 8.197000 10.550302 11.135451 10.608518 11.572080 32 H 7.362778 6.720666 5.450769 4.593382 3.650788 33 H 7.418112 7.265895 2.765481 4.940116 4.603241 34 H 3.020865 2.591361 4.491312 2.425982 2.778321 35 H 6.274926 2.662883 4.490538 6.025567 6.337816 36 H 3.733387 5.616197 3.004870 3.326093 4.055622 37 H 2.445907 6.601672 8.074305 5.293798 6.157398 38 H 4.432405 8.172508 9.342242 7.230558 8.160376 39 H 6.777058 9.925791 11.039231 9.501158 10.452922 40 H 7.123179 8.900120 8.808605 9.049960 9.979012 41 H 4.920202 6.863721 6.539478 6.602158 7.519549 42 H 5.271085 6.507949 2.255737 3.352236 3.524675 43 H 4.699061 6.964018 3.829172 2.596429 2.699490 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175153 6.619197 6.149929 0.000000 10 N 15.668702 14.236178 13.682722 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402973 12 C 1.323061 2.200113 1.340256 7.189617 14.597795 13 C 3.609666 2.432577 1.452942 4.916530 12.379631 14 C 4.478749 2.870020 2.437648 3.778855 11.382429 15 C 4.913463 3.728931 3.282256 3.579522 10.929431 16 C 5.530390 4.205556 4.195348 3.980768 11.040868 17 C 6.108894 5.151347 5.126008 4.764291 11.229044 18 C 6.373903 5.821749 5.496611 5.025680 11.067511 19 C 5.639636 5.341297 4.740252 4.988484 11.295399 20 C 4.749675 4.256172 3.530705 4.471236 11.374438 21 C 5.772050 4.328655 3.757657 2.408993 9.955201 22 C 7.079480 5.392760 5.045893 1.301639 8.877445 23 C 9.190771 7.256623 7.183430 2.307229 7.767359 24 C 9.294704 7.566478 7.257186 1.377042 6.865472 25 C 10.620217 8.979679 8.586987 2.459618 5.389694 26 C 11.800629 10.040460 9.745581 3.737151 4.831700 27 C 13.033131 11.342321 10.983106 4.876845 3.509231 28 C 13.203851 11.689780 11.194424 5.074749 2.595180 29 C 12.168903 10.801821 10.209787 4.229915 3.509902 30 C 10.843298 9.428389 8.869429 2.846415 4.832565 31 C 14.561418 13.095678 12.565208 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556618 16.150024 33 H 2.150959 3.228113 2.128696 7.337078 14.521080 34 H 5.849698 4.197009 4.458633 4.079561 11.144142 35 H 7.404801 6.902258 6.580437 5.470564 10.793925 36 H 6.019964 4.874820 4.031710 2.575215 9.733835 37 H 10.052295 8.035294 8.076489 3.350152 7.730070 38 H 11.846869 9.955578 9.788754 4.091099 5.632997 39 H 13.944176 12.180118 11.881842 5.839024 3.491787 40 H 12.482379 11.275141 10.588595 4.862778 3.493093 41 H 10.065203 8.802940 8.150302 2.480570 5.648541 42 H 3.934048 3.307953 2.069108 4.966084 12.169224 43 H 4.155824 2.792455 2.085175 5.146345 12.506335 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536846 0.000000 14 C 4.054937 3.612954 1.517824 0.000000 15 C 4.648304 4.115896 2.694934 1.576177 0.000000 16 C 5.027092 5.030210 3.891596 2.589792 1.477063 17 C 5.737487 5.718936 4.986139 3.826822 2.449091 18 C 6.304458 5.854520 5.307240 4.375572 2.812551 19 C 5.799490 4.950700 4.520048 3.903509 2.440593 20 C 4.869294 3.899470 3.187468 2.689088 1.467800 21 C 5.471857 4.787255 2.599105 1.467586 1.586036 22 C 6.607364 6.172980 3.887437 2.619800 2.679880 23 C 8.505731 8.405354 6.089169 4.793030 4.887759 24 C 8.792852 8.377004 6.049972 4.835029 4.714237 25 C 10.190598 9.648037 7.335090 6.190038 5.939839 26 C 11.280837 10.866064 8.499038 7.333469 7.180806 27 C 12.570753 12.058865 9.709667 8.584826 8.346710 28 C 12.874728 12.167464 9.904972 8.852593 8.465638 29 C 11.940603 11.100758 8.933461 7.939705 7.450630 30 C 10.577304 9.797486 7.604990 6.570285 6.121319 31 C 14.269985 13.503952 11.266852 10.247659 9.819862 32 H 1.080236 3.137226 4.463162 4.871249 5.415293 33 H 3.151148 1.079554 2.875934 4.062166 4.426046 34 H 5.111420 5.455389 4.160074 2.758439 2.217992 35 H 7.357939 6.902372 6.352154 5.383921 3.811579 36 H 5.944012 4.883083 2.756830 2.175856 2.211830 37 H 9.280395 9.329741 7.031200 5.733944 5.865829 38 H 11.217000 10.979264 8.583640 7.387444 7.379610 39 H 13.424740 12.994877 10.614521 9.476349 9.296437 40 H 12.362268 11.380585 9.328252 8.420029 7.829764 41 H 9.898648 8.991826 6.910763 5.949474 5.391894 42 H 4.146411 2.666620 1.086123 2.177527 2.913912 43 H 3.904326 3.175793 1.092841 2.119792 3.566065 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781828 2.387768 1.353004 0.000000 20 C 2.439716 2.728370 2.347079 1.338353 0.000000 21 C 2.639224 3.739876 4.070967 3.655336 2.644570 22 C 3.098703 4.144575 4.660764 4.595725 3.858133 23 C 4.749007 5.604979 6.334493 6.635170 6.124402 24 C 4.811382 5.542643 5.966587 6.145813 5.721620 25 C 6.043936 6.588893 6.820136 7.023051 6.761745 26 C 7.161120 7.706955 8.047594 8.346240 8.090297 27 C 8.347409 8.780895 8.986835 9.287699 9.134572 28 C 8.575564 8.889795 8.868572 9.090847 9.046408 29 C 7.677583 7.950192 7.780179 7.900404 7.887806 30 C 6.370712 6.748941 6.679458 6.776572 6.657944 31 C 9.930822 10.168183 10.061389 10.287566 10.318167 32 H 5.552592 6.185634 6.878987 6.532077 5.709915 33 H 5.514349 6.117280 6.007314 4.923648 3.922219 34 H 1.082048 2.112146 3.396918 3.863784 3.430030 35 H 3.309499 2.182003 1.088730 2.160649 3.326698 36 H 3.478094 4.393592 4.389307 3.711920 2.709438 37 H 5.579434 6.380673 7.197259 7.603380 7.135742 38 H 7.264129 7.900849 8.421272 8.772870 8.435980 39 H 9.232916 9.676646 9.953482 10.304639 10.143014 40 H 8.135303 8.303454 7.946551 7.991569 8.076140 41 H 5.778254 6.116167 5.891863 5.864572 5.767087 42 H 4.308443 5.250511 5.277284 4.279113 2.972925 43 H 4.677029 5.874032 6.294268 5.557451 4.223573 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093735 4.721153 3.028611 2.508383 1.400587 27 C 7.279503 5.973869 4.409862 3.779600 2.421906 28 C 7.451410 6.309434 5.209333 4.270314 2.794514 29 C 6.492417 5.521796 4.950470 3.765377 2.422025 30 C 5.132774 4.136954 3.768389 2.486257 1.400036 31 C 8.829588 7.727411 6.620469 5.705550 4.229765 32 H 6.297053 7.320486 9.048922 9.455294 10.881066 33 H 5.004247 6.457201 8.793367 8.604253 9.780498 34 H 2.955118 3.066144 4.302754 4.668324 5.993409 35 H 4.916750 5.316824 6.744162 6.290497 6.954524 36 H 1.085129 2.129934 4.480062 3.913373 4.952063 37 H 4.931858 3.482862 1.080094 2.211295 2.943434 38 H 6.288314 4.840446 2.737645 2.738091 2.162679 39 H 8.220294 6.865255 5.071066 4.653253 3.404501 40 H 6.953428 6.157561 5.889794 4.632796 3.404734 41 H 4.484237 3.744113 4.035087 2.678957 2.147580 42 H 2.758800 4.154201 6.486340 6.218795 7.371947 43 H 3.081954 4.118638 6.094777 6.157270 7.448098 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914071 13.229635 13.601012 12.716236 11.343634 33 H 11.051755 12.176320 12.170696 11.035447 9.787398 34 H 6.966126 8.225423 8.627708 7.874516 6.548957 35 H 8.135591 8.953935 8.743139 7.664156 6.696342 36 H 6.254276 7.324233 7.326292 6.256839 4.969251 37 H 2.922790 4.252807 5.282603 5.303612 4.304187 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612768 9.734917 9.782087 8.715210 7.447402 43 H 8.515125 9.743160 10.027350 9.145551 7.828141 31 32 33 34 35 31 C 0.000000 32 H 15.008772 0.000000 33 H 13.459433 4.166778 0.000000 34 H 10.014455 5.505079 6.080320 0.000000 35 H 9.845636 7.895462 7.002163 4.191046 0.000000 36 H 8.644343 6.866967 4.866072 3.964624 5.170738 37 H 6.622288 9.745368 9.771677 5.007310 7.547349 38 H 4.583020 11.782024 11.258141 6.909649 8.579239 39 H 2.675573 14.046864 13.148592 9.030505 9.907920 40 H 2.676266 13.178786 11.221736 8.456074 7.752579 41 H 4.596075 10.709171 8.915611 6.111969 5.939201 42 H 11.090715 5.195539 2.573252 4.784617 6.269199 43 H 11.391924 4.810918 3.530565 4.754610 7.325199 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591045 2.279951 0.000000 39 H 8.313209 4.706320 2.453946 0.000000 40 H 6.588396 6.321210 4.956457 4.302970 0.000000 41 H 4.192284 4.776096 4.296114 4.955309 2.475528 42 H 2.492065 7.491970 8.824298 10.689312 8.994981 43 H 3.226163 6.971176 8.516663 10.593772 9.603740 41 42 43 41 H 0.000000 42 H 6.655189 0.000000 43 H 7.230234 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257186 0.0643490 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7257604724 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6916168007 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000016 -0.000010 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1944 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1700 217. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001351 -0.000000257 -0.000000043 2 9 -0.000000245 -0.000001768 -0.000000049 3 9 -0.000001245 0.000001183 0.000000265 4 8 0.000001044 0.000000580 -0.000000118 5 1 0.000001283 0.000000709 -0.000000070 6 7 0.000000139 0.000002053 -0.000000137 7 7 0.000001204 0.000001477 0.000000005 8 7 0.000000473 0.000001715 -0.000000083 9 7 0.000000104 -0.000000116 0.000000062 10 7 -0.000001110 -0.000001905 0.000000223 11 6 0.000000786 0.000001507 -0.000000031 12 6 -0.000000552 0.000002277 0.000000285 13 6 0.000000346 0.000001676 -0.000000052 14 6 0.000000625 0.000001141 0.000000095 15 6 -0.000000479 0.000000165 -0.000000077 16 6 0.000000136 -0.000000528 0.000000048 17 6 -0.000000416 -0.000000893 -0.000000008 18 6 -0.000001425 -0.000001086 0.000000028 19 6 -0.000001342 -0.000000025 0.000000116 20 6 -0.000000965 0.000000326 0.000000050 21 6 0.000000034 0.000000526 0.000000092 22 6 0.000000381 0.000000103 -0.000000147 23 6 0.000001035 -0.000000711 -0.000000134 24 6 0.000000560 -0.000000641 -0.000000064 25 6 0.000000133 -0.000000897 -0.000000042 26 6 0.000000500 -0.000001266 -0.000000014 27 6 0.000000266 -0.000001363 -0.000000003 28 6 -0.000000530 -0.000001360 0.000000175 29 6 -0.000001019 -0.000001129 0.000000213 30 6 -0.000000632 -0.000000709 0.000000076 31 6 -0.000000792 -0.000001863 -0.000000462 32 1 0.000001215 0.000001413 -0.000000073 33 1 -0.000000736 0.000002427 0.000000076 34 1 0.000000651 -0.000000634 -0.000000058 35 1 -0.000001649 -0.000001375 0.000000051 36 1 -0.000000442 0.000000951 0.000000003 37 1 0.000001661 -0.000001066 -0.000000163 38 1 0.000001171 -0.000001268 -0.000000129 39 1 0.000000628 -0.000001780 -0.000000134 40 1 -0.000001548 -0.000001043 0.000000083 41 1 -0.000000993 -0.000000515 0.000000078 42 1 -0.000000272 0.000001876 0.000000063 43 1 0.000000665 0.000002093 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002427 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 0.000000494 RMS 0.000000124 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= 5.00D-12 DEPred=-1.85D-11 R=-2.71D-01 Trust test=-2.71D-01 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-3.91659589D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.03078 0.96922 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 -0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 -0.00000 2.55199 R5 1.84815 0.00000 -0.00000 0.00000 -0.00000 1.84815 R6 2.59916 0.00000 -0.00000 0.00000 0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 -0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 -0.00000 0.00000 0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 0.00000 0.00000 2.04006 R18 2.86827 0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 0.00000 0.00000 2.05248 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97854 -0.00000 0.00000 -0.00001 -0.00000 2.97854 R22 2.77334 -0.00000 -0.00000 0.00000 0.00000 2.77334 R23 2.79124 -0.00000 -0.00000 0.00000 0.00000 2.79125 R24 2.77374 -0.00000 -0.00000 0.00000 0.00000 2.77374 R25 2.99717 0.00000 0.00000 -0.00000 0.00000 2.99717 R26 2.54527 0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 0.00000 0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 0.00000 0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 0.00000 0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 0.00000 0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 0.00000 0.00000 2.09533 A7 2.27728 0.00000 0.00000 -0.00000 -0.00000 2.27728 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 -0.00000 0.00000 -0.00000 0.00000 2.00039 A10 2.15890 0.00000 -0.00000 0.00000 0.00000 2.15890 A11 2.12389 0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 -0.00000 0.00000 0.00000 2.14411 A15 1.92440 -0.00000 -0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 0.00000 0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 -0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 -0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 -0.00000 -0.00000 0.00000 0.00000 2.11435 A25 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 -0.00000 0.00000 0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 0.00000 -0.00000 -0.00000 1.95271 A29 2.07615 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09335 A31 2.09810 -0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 0.00000 2.08388 A37 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 -0.00000 0.00000 0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 0.00000 0.00000 2.16626 A40 2.11886 -0.00000 -0.00000 0.00000 0.00000 2.11886 A41 2.05895 -0.00000 -0.00000 0.00000 0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 0.00000 0.00000 2.11175 A43 2.10810 0.00000 0.00000 -0.00000 -0.00000 2.10809 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 0.00000 0.00000 0.00000 0.00001 2.12946 A47 1.92664 -0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 0.00000 0.00000 2.08788 A60 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 -0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 0.00000 -0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 0.00000 -0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 -0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00001 0.00001 3.13246 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 0.00000 0.00000 0.00000 3.12292 D5 -0.84934 0.00000 0.00001 -0.00003 -0.00001 -0.84936 D6 1.68032 -0.00000 0.00001 -0.00002 -0.00001 1.68031 D7 2.90251 0.00000 0.00001 -0.00002 -0.00001 2.90249 D8 -0.00796 0.00000 -0.00000 0.00000 0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11802 0.00000 -0.00000 0.00001 0.00000 3.11802 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 0.00000 0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 -0.00001 -0.00000 -3.11982 D19 0.01966 -0.00000 0.00001 -0.00001 -0.00000 0.01966 D20 -0.84165 -0.00000 -0.00002 0.00003 0.00001 -0.84164 D21 -2.99531 -0.00000 -0.00002 0.00003 0.00001 -2.99529 D22 1.21494 -0.00000 -0.00002 0.00003 0.00001 1.21495 D23 2.27163 -0.00000 -0.00003 0.00004 0.00002 2.27165 D24 0.11798 -0.00000 -0.00003 0.00005 0.00002 0.11799 D25 -1.95496 -0.00000 -0.00003 0.00005 0.00002 -1.95495 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 -0.00001 -0.00001 -3.13043 D28 -0.00254 -0.00000 -0.00000 0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 0.00000 -0.00000 -3.13482 D30 1.17677 -0.00000 -0.00000 0.00001 0.00001 1.17678 D31 -1.31006 -0.00000 0.00000 0.00001 0.00001 -1.31005 D32 -2.61582 0.00000 -0.00000 0.00001 0.00001 -2.61581 D33 -2.99542 -0.00000 -0.00000 0.00001 0.00001 -2.99541 D34 0.80093 -0.00000 0.00000 0.00001 0.00001 0.80094 D35 -0.50483 -0.00000 0.00000 0.00001 0.00001 -0.50482 D36 -0.89807 -0.00000 -0.00000 0.00001 0.00001 -0.89806 D37 2.89828 -0.00000 0.00000 0.00001 0.00001 2.89829 D38 1.59253 -0.00000 0.00000 0.00001 0.00001 1.59253 D39 -0.03306 -0.00000 -0.00000 -0.00000 -0.00001 -0.03307 D40 -2.58384 -0.00000 -0.00000 -0.00000 -0.00001 -2.58384 D41 2.44363 -0.00000 -0.00001 -0.00000 -0.00001 2.44362 D42 -0.10715 -0.00000 -0.00001 -0.00000 -0.00001 -0.10716 D43 0.08073 -0.00000 0.00000 0.00000 0.00001 0.08074 D44 2.67714 -0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 0.00001 0.00001 -2.39859 D46 0.19780 -0.00000 0.00000 0.00001 0.00001 0.19781 D47 -2.87881 0.00000 0.00001 -0.00001 -0.00001 -2.87881 D48 0.27919 0.00000 0.00000 -0.00001 -0.00000 0.27919 D49 -0.25761 0.00000 0.00001 -0.00001 -0.00001 -0.25761 D50 2.90039 -0.00000 0.00000 -0.00001 -0.00000 2.90039 D51 2.30480 0.00000 0.00001 -0.00002 -0.00001 2.30479 D52 -0.82039 0.00000 0.00001 -0.00001 -0.00001 -0.82039 D53 0.02714 -0.00000 -0.00001 0.00002 0.00001 0.02714 D54 3.06912 0.00000 -0.00001 0.00002 0.00001 3.06913 D55 -2.54456 -0.00000 -0.00001 0.00002 0.00001 -2.54455 D56 0.49743 -0.00000 -0.00001 0.00001 0.00001 0.49743 D57 1.18262 -0.00000 -0.00001 0.00002 0.00001 1.18263 D58 -2.05858 -0.00000 -0.00001 0.00002 0.00001 -2.05858 D59 -0.23421 -0.00000 -0.00000 0.00001 0.00000 -0.23420 D60 -2.57214 -0.00000 -0.00000 0.00000 0.00000 -2.57214 D61 2.28111 -0.00000 -0.00000 0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 -0.00000 -0.00000 -0.05683 D63 3.12940 -0.00000 -0.00000 0.00000 0.00000 3.12940 D64 -0.20668 -0.00000 -0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 0.00001 0.00000 -2.84724 D68 0.46482 0.00000 -0.00000 0.00001 0.00000 0.46483 D69 0.48524 -0.00000 -0.00000 0.00000 0.00000 0.48525 D70 -2.48588 -0.00000 -0.00000 0.00001 0.00000 -2.48587 D71 -0.25182 0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 0.00000 0.00000 -0.00000 -0.00000 2.70798 D73 2.79024 0.00000 0.00001 -0.00001 -0.00000 2.79023 D74 -0.24872 -0.00000 0.00000 -0.00001 -0.00000 -0.24872 D75 -0.05476 -0.00000 -0.00001 -0.00003 -0.00004 -0.05480 D76 3.07017 -0.00000 -0.00001 -0.00003 -0.00004 3.07013 D77 1.28105 -0.00000 -0.00001 -0.00003 -0.00004 1.28101 D78 -1.87721 -0.00000 -0.00001 -0.00003 -0.00004 -1.87725 D79 -2.67220 -0.00000 -0.00001 -0.00003 -0.00004 -2.67224 D80 0.45273 -0.00000 -0.00001 -0.00003 -0.00004 0.45269 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13899 D83 -3.12191 -0.00000 -0.00000 -0.00001 -0.00001 -3.12192 D84 0.00956 0.00000 -0.00000 -0.00000 -0.00001 0.00955 D85 -2.95255 -0.00000 -0.00000 -0.00005 -0.00006 -2.95261 D86 0.18961 -0.00000 -0.00000 -0.00005 -0.00005 0.18956 D87 0.19958 -0.00000 -0.00000 -0.00005 -0.00006 0.19953 D88 -2.94144 -0.00000 -0.00000 -0.00005 -0.00006 -2.94149 D89 -3.13207 -0.00000 -0.00000 0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 -0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00001 -3.12037 D93 3.13406 0.00000 0.00000 -0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 -0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 0.00000 0.00000 3.12472 D100 -0.01066 -0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 -0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 -0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 -0.00000 -0.00000 0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 0.00000 0.00000 -0.00166 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000312 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-5.098955D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721795 5.243774 7.310619 2 9 0 -1.084191 8.017389 3.886583 3 9 0 3.937942 9.708411 4.055818 4 8 0 3.114115 5.633791 4.849470 5 1 0 3.284148 5.418556 3.910725 6 7 0 5.213080 7.482208 0.928348 7 7 0 4.354753 6.046563 2.436334 8 7 0 4.959653 7.083883 3.063293 9 7 0 2.065428 7.505622 8.473207 10 7 0 -0.534338 9.408723 15.377016 11 6 0 4.530800 6.334535 1.159232 12 6 0 5.460342 7.926982 2.149629 13 6 0 4.959977 7.156868 4.514401 14 6 0 3.561064 6.918550 5.052949 15 6 0 2.448729 8.030795 4.953208 16 6 0 1.090558 7.559603 4.613994 17 6 0 0.150165 8.435656 4.211087 18 6 0 0.392148 9.854472 4.357284 19 6 0 1.681650 10.263457 4.334095 20 6 0 2.691125 9.395226 4.469457 21 6 0 3.116187 7.540189 6.305730 22 6 0 2.334974 6.873602 7.367694 23 6 0 1.062590 5.467386 8.877202 24 6 0 1.343716 6.721208 9.345027 25 6 0 0.941892 7.282067 10.649766 26 6 0 0.408127 6.470617 11.658869 27 6 0 0.024685 7.012451 12.875001 28 6 0 0.177410 8.385445 13.100774 29 6 0 0.716187 9.205940 12.103718 30 6 0 1.094027 8.652873 10.890279 31 6 0 -0.216143 8.951375 14.359656 32 1 0 4.154091 5.693314 0.375756 33 1 0 5.983988 8.833283 2.413918 34 1 0 0.855418 6.507534 4.707194 35 1 0 -0.445420 10.490983 4.637758 36 1 0 3.761003 8.313060 6.711175 37 1 0 0.503654 4.675715 9.354121 38 1 0 0.298216 5.402934 11.505174 39 1 0 -0.386310 6.376977 13.650986 40 1 0 0.835111 10.268797 12.280795 41 1 0 1.511652 9.282058 10.113567 42 1 0 5.357468 8.124383 4.806942 43 1 0 5.603534 6.368744 4.913145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224033 0.000000 3 F 5.952984 5.301887 0.000000 4 O 2.854457 4.922852 4.232151 0.000000 5 H 3.745767 5.083002 4.341815 0.977998 0.000000 6 N 7.611376 6.978051 4.045124 4.816378 4.107799 7 N 5.597820 5.964016 4.025616 2.744593 1.927283 8 N 5.648851 6.170680 2.986159 2.949442 2.509736 9 N 2.566252 5.587408 5.279385 4.211290 5.163077 10 N 9.354341 11.587415 12.176232 11.763951 12.727061 11 C 6.849805 6.465181 4.486059 4.014461 3.156560 12 C 6.914634 6.771713 3.020720 4.248841 3.758920 13 C 4.686640 6.137314 2.786616 2.416452 2.488887 14 C 3.359294 4.913883 2.986576 1.375417 1.905608 15 C 3.722003 3.690446 2.416083 2.489806 2.934023 16 C 3.610168 2.338424 3.610613 2.803388 3.144918 17 C 4.718604 1.343088 3.998908 4.128315 4.360614 18 C 5.634597 2.403333 3.561582 5.046335 5.314172 19 C 5.835968 3.590955 2.340164 4.873539 5.120577 20 C 5.123120 4.060934 1.350457 3.804172 4.059281 21 C 2.868388 4.870643 3.230878 2.398969 3.203996 22 C 1.742294 5.011694 4.644800 2.913013 3.868943 23 C 1.714274 6.001456 7.035602 4.523171 5.440919 24 C 2.542552 6.113054 6.605235 4.952456 5.915557 25 C 3.989084 7.098335 7.638299 6.409275 7.373840 26 C 4.705119 8.063991 8.986061 7.374996 8.331390 27 C 6.080358 9.112144 10.017972 8.709445 9.670721 28 C 6.766174 9.307439 9.884486 9.180406 10.144518 29 C 6.299509 8.495607 8.683368 8.434123 9.384234 30 C 4.982973 7.362081 7.477424 7.048900 7.998226 31 C 8.197002 10.550408 11.135466 10.608517 11.572079 32 H 7.362776 6.720627 5.450741 4.593388 3.650795 33 H 7.418123 7.265919 2.765500 4.940125 4.603252 34 H 3.020847 2.591360 4.491310 2.425981 2.778303 35 H 6.274887 2.662885 4.490538 6.025565 6.337805 36 H 3.733393 5.616196 3.004869 3.326093 4.055622 37 H 2.445906 6.601667 8.074303 5.293797 6.157395 38 H 4.432404 8.172476 9.342251 7.230559 8.160373 39 H 6.777057 9.925803 11.039242 9.501157 10.452919 40 H 7.123181 8.900301 8.808623 9.049957 9.979012 41 H 4.920205 6.863900 6.539494 6.602156 7.519551 42 H 5.271094 6.507955 2.255745 3.352236 3.524679 43 H 4.699079 6.964017 3.829175 2.596424 2.699492 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175155 6.619191 6.149924 0.000000 10 N 15.668704 14.236171 13.682712 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806646 15.402975 12 C 1.323061 2.200114 1.340256 7.189618 14.597791 13 C 3.609665 2.432578 1.452943 4.916522 12.379610 14 C 4.478750 2.870014 2.437647 3.778854 11.382426 15 C 4.913460 3.728909 3.282250 3.579541 10.929462 16 C 5.530385 4.205527 4.195340 3.980805 11.040932 17 C 6.108891 5.151317 5.126002 4.764331 11.229130 18 C 6.373901 5.821722 5.496606 5.025712 11.067591 19 C 5.639633 5.341270 4.740246 4.988505 11.295454 20 C 4.749669 4.256147 3.530697 4.471253 11.374473 21 C 5.772050 4.328648 3.757657 2.408992 9.955198 22 C 7.079482 5.392755 5.045892 1.301639 8.877445 23 C 9.190776 7.256622 7.183433 2.307229 7.767361 24 C 9.294708 7.566474 7.257185 1.377042 6.865472 25 C 10.620220 8.979675 8.586982 2.459618 5.389695 26 C 11.800635 10.040460 9.745585 3.737155 4.831700 27 C 13.033136 11.342319 10.983107 4.876848 3.509231 28 C 13.203854 11.689775 11.194415 5.074749 2.595180 29 C 12.168903 10.801812 10.209771 4.229911 3.509902 30 C 10.843299 9.428381 8.869414 2.846409 4.832565 31 C 14.561420 13.095672 12.565199 6.476578 1.159929 32 H 2.151036 2.100246 3.131368 8.556616 16.150029 33 H 2.150959 3.228113 2.128696 7.337082 14.521075 34 H 5.849691 4.196981 4.458626 4.079602 11.144210 35 H 7.404800 6.902231 6.580432 5.470594 10.794019 36 H 6.019961 4.874814 4.031710 2.575206 9.733819 37 H 10.052300 8.035294 8.076492 3.350153 7.730075 38 H 11.846878 9.955582 9.788767 4.091108 5.632997 39 H 13.944182 12.180117 11.881847 5.839029 3.491787 40 H 12.482377 11.275129 10.588572 4.862771 3.493093 41 H 10.065202 8.802929 8.150280 2.480560 5.648541 42 H 3.934047 3.307952 2.069108 4.966074 12.169198 43 H 4.155822 2.792462 2.085176 5.146332 12.506301 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481032 2.536846 0.000000 14 C 4.054935 3.612957 1.517824 0.000000 15 C 4.648287 4.115902 2.694934 1.576175 0.000000 16 C 5.027070 5.030216 3.891596 2.589793 1.477063 17 C 5.737463 5.718945 4.986139 3.826822 2.449091 18 C 6.304437 5.854531 5.307241 4.375570 2.812551 19 C 5.799468 4.950709 4.520048 3.903505 2.440592 20 C 4.869273 3.899475 3.187469 2.689085 1.467801 21 C 5.471853 4.787259 2.599107 1.467587 1.586036 22 C 6.607362 6.172984 3.887436 2.619801 2.679884 23 C 8.505733 8.405360 6.089172 4.793032 4.887758 24 C 8.792853 8.377008 6.049967 4.835029 4.714249 25 C 10.190599 9.648038 7.335079 6.190038 5.939859 26 C 11.280839 10.866072 8.499041 7.333473 7.180815 27 C 12.570755 12.058869 9.709665 8.584829 8.346725 28 C 12.874729 12.167462 9.904956 8.852591 8.465665 29 C 11.940604 11.100749 8.933431 7.939699 7.450668 30 C 10.577305 9.797479 7.604960 6.570279 6.121357 31 C 14.269986 13.503948 11.266833 10.247657 9.819892 32 H 1.080236 3.137227 4.463163 4.871244 5.415270 33 H 3.151148 1.079554 2.875934 4.062173 4.426064 34 H 5.111399 5.455392 4.160074 2.758442 2.217992 35 H 7.357918 6.902384 6.352153 5.383918 3.811578 36 H 5.944007 4.883084 2.756834 2.175856 2.211829 37 H 9.280398 9.329747 7.031203 5.733946 5.865826 38 H 11.217003 10.979280 8.583660 7.387454 7.379608 39 H 13.424741 12.994886 10.614528 9.476354 9.296445 40 H 12.362269 11.380570 9.328209 8.420019 7.829811 41 H 9.898649 8.991813 6.910719 5.949463 5.391945 42 H 4.146410 2.666619 1.086123 2.177527 2.913918 43 H 3.904329 3.175787 1.092841 2.119792 3.566065 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781826 2.387767 1.353004 0.000000 20 C 2.439716 2.728370 2.347079 1.338353 0.000000 21 C 2.639227 3.739876 4.070962 3.655329 2.644568 22 C 3.098715 4.144583 4.660764 4.595723 3.858135 23 C 4.749011 5.604978 6.334483 6.635161 6.124399 24 C 4.811411 5.542674 5.966608 6.145825 5.721631 25 C 6.043979 6.588944 6.820178 7.023078 6.761766 26 C 7.161136 7.706969 8.047601 8.346245 8.090306 27 C 8.347437 8.780926 8.986858 9.287715 9.134587 28 C 8.575622 8.889870 8.868640 9.090892 9.046438 29 C 7.677666 7.950304 7.780286 7.900475 7.887848 30 C 6.370794 6.749049 6.679559 6.776639 6.657985 31 C 9.930883 10.168264 10.061464 10.287617 10.318200 32 H 5.552561 6.185599 6.878954 6.532046 5.709887 33 H 5.514368 6.117304 6.007343 4.923677 3.922240 34 H 1.082048 2.112145 3.396918 3.863783 3.430030 35 H 3.309499 2.182004 1.088730 2.160649 3.326698 36 H 3.478095 4.393588 4.389298 3.711909 2.709432 37 H 5.579433 6.380666 7.197245 7.603367 7.135737 38 H 7.264117 7.900824 8.421244 8.772853 8.435978 39 H 9.232928 9.676655 9.953485 10.304642 10.143022 40 H 8.135406 8.303598 7.946692 7.991664 8.076194 41 H 5.778363 6.116315 5.892007 5.864669 5.767143 42 H 4.308448 5.250517 5.277291 4.279119 2.972932 43 H 4.677028 5.874031 6.294269 5.557451 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889247 2.423845 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093740 4.721157 3.028608 2.508383 1.400587 27 C 7.279506 5.973872 4.409860 3.779600 2.421906 28 C 7.451408 6.309434 5.209335 4.270314 2.794515 29 C 6.492410 5.521793 4.950474 3.765377 2.422025 30 C 5.132766 4.136951 3.768394 2.486258 1.400036 31 C 8.829586 7.727411 6.620471 5.705551 4.229766 32 H 6.297046 7.320482 9.048923 9.455295 10.881068 33 H 5.004256 6.457209 8.793376 8.604258 9.780501 34 H 2.955126 3.066162 4.302766 4.668360 5.993458 35 H 4.916743 5.316821 6.744147 6.290517 6.954569 36 H 1.085129 2.129933 4.480063 3.913368 4.952054 37 H 4.931858 3.482863 1.080094 2.211296 2.943437 38 H 6.288325 4.840454 2.737637 2.738093 2.162680 39 H 8.220299 6.865259 5.071062 4.653253 3.404501 40 H 6.953417 6.157556 5.889799 4.632796 3.404734 41 H 4.484224 3.744108 4.035094 2.678957 2.147580 42 H 2.758803 4.154199 6.486342 6.218789 7.371934 43 H 3.081960 4.118638 6.094783 6.157262 7.448080 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407902 1.386031 0.000000 31 C 3.719963 2.453900 1.435251 2.454241 3.720514 32 H 11.914071 13.229635 13.601016 12.716243 11.343641 33 H 11.051766 12.176328 12.170694 11.035435 9.787388 34 H 6.966148 8.225456 8.627770 7.874602 6.549042 35 H 8.135594 8.953958 8.743217 7.664283 6.696459 36 H 6.254283 7.324234 7.326278 6.256809 4.969220 37 H 2.922784 4.252805 5.282608 5.303621 4.304197 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157420 3.407722 3.872028 40 H 3.872373 3.407882 2.156838 1.084049 2.147506 41 H 3.392628 3.871395 3.392274 2.144589 1.083313 42 H 8.612771 9.734914 9.782066 8.715171 7.447364 43 H 8.515130 9.743155 10.027322 9.145501 7.828093 31 32 33 34 35 31 C 0.000000 32 H 15.008777 0.000000 33 H 13.459429 4.166778 0.000000 34 H 10.014521 5.505048 6.080334 0.000000 35 H 9.845724 7.895429 7.002194 4.191046 0.000000 36 H 8.644328 6.866959 4.866078 3.964630 5.170726 37 H 6.622293 9.745369 9.771686 5.007317 7.547328 38 H 4.583020 11.782022 11.258163 6.909642 8.579198 39 H 2.675574 14.046863 13.148605 9.030523 9.907917 40 H 2.676266 13.178795 11.221715 8.456178 7.752751 41 H 4.596074 10.709180 8.915592 6.112078 5.939370 42 H 11.090691 5.195538 2.573252 4.784622 6.269205 43 H 11.391892 4.810923 3.530557 4.754607 7.325199 36 37 38 39 40 36 H 0.000000 37 H 5.552095 0.000000 38 H 6.591066 2.279931 0.000000 39 H 8.313218 4.706313 2.453944 0.000000 40 H 6.588354 6.321222 4.956457 4.302971 0.000000 41 H 4.192232 4.776109 4.296115 4.955309 2.475527 42 H 2.492068 7.491973 8.824321 10.689319 8.994927 43 H 3.226174 6.971183 8.516692 10.593780 9.603673 41 42 43 41 H 0.000000 42 H 6.655133 0.000000 43 H 7.230166 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257177 0.0643487 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7251603195 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6910166571 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000028 -0.000032 0.000020 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1217 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3243 239. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001200 -0.000000495 -0.000000152 2 9 -0.000000098 -0.000001690 0.000000029 3 9 -0.000001022 0.000001222 0.000000098 4 8 0.000001322 0.000000835 -0.000000217 5 1 0.000001248 0.000000765 -0.000000001 6 7 0.000000453 0.000002055 -0.000000073 7 7 0.000001090 0.000001564 -0.000000134 8 7 0.000000729 0.000001793 0.000000195 9 7 -0.000000081 -0.000000022 0.000000021 10 7 -0.000001166 -0.000001837 0.000000196 11 6 0.000000536 0.000001526 0.000000093 12 6 -0.000000712 0.000002140 -0.000000136 13 6 0.000000262 0.000001890 -0.000000177 14 6 -0.000000070 0.000000167 0.000000118 15 6 0.000000031 0.000000768 -0.000000169 16 6 -0.000000055 -0.000000406 0.000000087 17 6 -0.000000587 -0.000001262 -0.000000020 18 6 -0.000001190 -0.000000771 0.000000032 19 6 -0.000001566 0.000000060 0.000000016 20 6 -0.000001329 -0.000000016 0.000000395 21 6 0.000000462 0.000000707 -0.000000158 22 6 0.000000266 0.000000039 0.000000170 23 6 0.000001379 -0.000000737 -0.000000272 24 6 0.000000501 -0.000000523 -0.000000040 25 6 0.000000091 -0.000000823 -0.000000065 26 6 0.000000618 -0.000001277 -0.000000141 27 6 0.000000223 -0.000001342 0.000000146 28 6 -0.000000526 -0.000001407 0.000000025 29 6 -0.000001025 -0.000001006 0.000000147 30 6 -0.000000676 -0.000000866 0.000000050 31 6 -0.000000790 -0.000001932 -0.000000232 32 1 0.000001206 0.000001421 -0.000000060 33 1 -0.000000661 0.000002359 0.000000178 34 1 0.000000681 -0.000000659 -0.000000077 35 1 -0.000001637 -0.000001460 0.000000096 36 1 -0.000000442 0.000000849 0.000000126 37 1 0.000001657 -0.000001012 -0.000000170 38 1 0.000001243 -0.000001249 -0.000000090 39 1 0.000000669 -0.000001749 -0.000000108 40 1 -0.000001618 -0.000001058 0.000000098 41 1 -0.000001020 -0.000000526 0.000000040 42 1 -0.000000326 0.000001909 0.000000070 43 1 0.000000731 0.000002055 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002359 RMS 0.000000913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000082 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= -9.55D-12 DEPred=-5.10D-11 R= 1.87D-01 Trust test= 1.87D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-9.81980535D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83868 0.16132 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55199 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 -0.00000 -0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 0.00000 -0.00000 0.00000 0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 0.00000 0.00000 -0.00000 -0.00000 2.06517 R21 2.97854 0.00000 0.00000 0.00001 0.00001 2.97855 R22 2.77334 -0.00000 -0.00000 -0.00000 -0.00000 2.77333 R23 2.79125 -0.00000 -0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 -0.00000 0.00000 0.00000 2.99718 R26 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 0.00000 -0.00000 0.00000 2.04477 R28 2.73388 0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 -0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 -0.00000 0.00000 0.00000 2.58414 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 -0.00000 0.00000 -0.00000 2.78910 R37 2.64673 0.00000 -0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00001 1.86615 A3 1.79420 -0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27728 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 0.00000 0.00000 2.00039 A10 2.15890 0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92439 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 -0.00000 0.00000 0.00000 1.96232 A19 1.87555 0.00000 -0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 0.00000 -0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 -0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 -0.00000 -0.00000 2.11435 A25 2.11269 -0.00000 -0.00000 0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 -0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95271 -0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 -0.00000 0.00000 0.00000 2.07616 A30 2.09335 -0.00000 0.00000 -0.00000 -0.00000 2.09335 A31 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A32 2.08312 -0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00000 0.00001 2.04220 A38 2.06090 -0.00000 -0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 -0.00000 -0.00001 -0.00001 2.11885 A41 2.05895 -0.00000 -0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A43 2.10809 0.00000 0.00000 0.00001 0.00001 2.10810 A44 2.19298 -0.00000 -0.00000 0.00000 0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 0.00000 -0.00000 -0.00000 -0.00000 2.12946 A47 1.92664 -0.00000 0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 0.00000 -0.00000 0.00000 -0.00000 2.19525 A51 2.09550 -0.00000 0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 -0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 -0.00000 0.00000 0.00000 0.00000 2.07705 A61 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 -0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 -0.00000 0.00000 0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 -0.00000 0.00000 0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 -0.00000 0.00000 0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.13246 -0.00000 -0.00000 -0.00000 -0.00001 3.13245 D3 -0.00769 0.00000 0.00000 -0.00000 -0.00000 -0.00769 D4 3.12292 0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84936 0.00000 0.00000 0.00003 0.00003 -0.84933 D6 1.68031 -0.00000 0.00000 0.00002 0.00003 1.68033 D7 2.90249 0.00000 0.00000 0.00002 0.00003 2.90252 D8 -0.00796 -0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00001 0.00001 0.00704 D11 -3.13234 -0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00001 0.00001 -0.00073 D13 3.11802 0.00000 -0.00000 -0.00001 -0.00001 3.11801 D14 0.00550 0.00000 0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 -0.00001 -0.00001 -0.00421 D17 3.13527 0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11982 -0.00000 0.00000 0.00001 0.00001 -3.11981 D19 0.01966 0.00000 0.00000 0.00002 0.00002 0.01967 D20 -0.84164 -0.00000 -0.00000 -0.00004 -0.00004 -0.84168 D21 -2.99529 -0.00000 -0.00000 -0.00004 -0.00004 -2.99534 D22 1.21495 -0.00000 -0.00000 -0.00004 -0.00004 1.21491 D23 2.27165 -0.00000 -0.00000 -0.00005 -0.00006 2.27159 D24 0.11799 -0.00000 -0.00000 -0.00006 -0.00006 0.11794 D25 -1.95495 -0.00000 -0.00000 -0.00006 -0.00006 -1.95501 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 0.00001 0.00001 -3.13042 D28 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 0.00000 -0.00000 -0.00000 -3.13483 D30 1.17678 -0.00000 -0.00000 -0.00001 -0.00001 1.17677 D31 -1.31005 -0.00000 -0.00000 -0.00001 -0.00001 -1.31006 D32 -2.61581 0.00000 -0.00000 -0.00001 -0.00001 -2.61582 D33 -2.99541 -0.00000 -0.00000 -0.00001 -0.00001 -2.99542 D34 0.80094 -0.00000 -0.00000 -0.00000 -0.00001 0.80093 D35 -0.50482 0.00000 -0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89806 -0.00000 -0.00000 -0.00001 -0.00001 -0.89807 D37 2.89829 -0.00000 -0.00000 -0.00001 -0.00001 2.89829 D38 1.59253 0.00000 -0.00000 -0.00000 -0.00001 1.59253 D39 -0.03307 -0.00000 0.00000 -0.00000 -0.00000 -0.03307 D40 -2.58384 -0.00000 0.00000 -0.00000 -0.00000 -2.58385 D41 2.44362 0.00000 0.00000 -0.00000 -0.00000 2.44362 D42 -0.10716 -0.00000 0.00000 -0.00000 -0.00000 -0.10716 D43 0.08074 -0.00000 -0.00000 0.00000 -0.00000 0.08074 D44 2.67714 -0.00000 -0.00000 0.00000 0.00000 2.67714 D45 -2.39859 -0.00000 -0.00000 -0.00000 -0.00000 -2.39860 D46 0.19781 -0.00000 -0.00000 -0.00000 -0.00000 0.19780 D47 -2.87881 -0.00000 0.00000 0.00001 0.00001 -2.87880 D48 0.27919 -0.00000 0.00000 0.00001 0.00001 0.27920 D49 -0.25761 0.00000 0.00000 0.00001 0.00002 -0.25760 D50 2.90039 0.00000 0.00000 0.00001 0.00001 2.90040 D51 2.30479 0.00000 0.00000 0.00002 0.00002 2.30481 D52 -0.82039 0.00000 0.00000 0.00001 0.00001 -0.82038 D53 0.02714 -0.00000 -0.00000 -0.00002 -0.00002 0.02712 D54 3.06913 -0.00000 -0.00000 -0.00002 -0.00002 3.06911 D55 -2.54455 -0.00000 -0.00000 -0.00002 -0.00002 -2.54457 D56 0.49743 -0.00000 -0.00000 -0.00001 -0.00002 0.49742 D57 1.18263 -0.00000 -0.00000 -0.00003 -0.00003 1.18260 D58 -2.05858 -0.00000 -0.00000 -0.00002 -0.00002 -2.05860 D59 -0.23420 0.00000 -0.00000 -0.00001 -0.00001 -0.23421 D60 -2.57214 0.00000 -0.00000 -0.00001 -0.00001 -2.57215 D61 2.28111 -0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 0.00000 -0.00000 -0.00000 -0.05683 D63 3.12940 -0.00000 -0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 -0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 -0.00001 -0.00001 -2.84725 D68 0.46483 0.00000 -0.00000 -0.00001 -0.00001 0.46482 D69 0.48525 -0.00000 -0.00000 -0.00001 -0.00001 0.48524 D70 -2.48587 -0.00000 -0.00000 -0.00001 -0.00001 -2.48588 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 -0.00000 0.00000 0.00001 0.00001 2.70798 D73 2.79023 0.00000 0.00000 0.00001 0.00002 2.79025 D74 -0.24872 0.00000 0.00000 0.00001 0.00001 -0.24871 D75 -0.05480 0.00000 0.00001 0.00001 0.00001 -0.05479 D76 3.07013 -0.00000 0.00001 0.00000 0.00001 3.07013 D77 1.28101 0.00000 0.00001 0.00001 0.00002 1.28102 D78 -1.87725 0.00000 0.00001 0.00000 0.00001 -1.87724 D79 -2.67224 0.00000 0.00001 0.00000 0.00001 -2.67223 D80 0.45269 -0.00000 0.00001 0.00000 0.00001 0.45270 D81 0.00751 -0.00000 -0.00000 0.00000 0.00000 0.00751 D82 3.13899 0.00000 -0.00000 0.00000 0.00000 3.13899 D83 -3.12192 0.00000 0.00000 0.00000 0.00000 -3.12192 D84 0.00955 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95261 0.00000 0.00001 0.00003 0.00004 -2.95257 D86 0.18956 0.00000 0.00001 0.00002 0.00003 0.18959 D87 0.19953 0.00000 0.00001 0.00003 0.00003 0.19956 D88 -2.94149 0.00000 0.00001 0.00002 0.00003 -2.94146 D89 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 0.00000 -0.00000 0.00000 0.02179 D91 0.00896 -0.00000 0.00000 -0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13406 0.00000 -0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 -0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 -0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12472 -0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 0.00000 -0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.636273D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721786 5.243773 7.310616 2 9 0 -1.084177 8.017423 3.886561 3 9 0 3.937970 9.708422 4.055868 4 8 0 3.114101 5.633795 4.849463 5 1 0 3.284153 5.418550 3.910724 6 7 0 5.213045 7.482201 0.928346 7 7 0 4.354790 6.046525 2.436343 8 7 0 4.959653 7.083871 3.063295 9 7 0 2.065420 7.505622 8.473204 10 7 0 -0.534324 9.408713 15.377024 11 6 0 4.530813 6.334501 1.159239 12 6 0 5.460294 7.926991 2.149625 13 6 0 4.959975 7.156859 4.514402 14 6 0 3.561060 6.918547 5.052950 15 6 0 2.448733 8.030807 4.953214 16 6 0 1.090562 7.559625 4.613993 17 6 0 0.150180 8.435683 4.211074 18 6 0 0.392171 9.854496 4.357265 19 6 0 1.681675 10.263479 4.334095 20 6 0 2.691140 9.395238 4.469474 21 6 0 3.116188 7.540184 6.305733 22 6 0 2.334967 6.873601 7.367692 23 6 0 1.062580 5.467386 8.877199 24 6 0 1.343707 6.721207 9.345024 25 6 0 0.941885 7.282065 10.649765 26 6 0 0.408159 6.470607 11.658882 27 6 0 0.024721 7.012440 12.875016 28 6 0 0.177411 8.385439 13.100776 29 6 0 0.716149 9.205942 12.103706 30 6 0 1.093985 8.652877 10.890265 31 6 0 -0.216135 8.951366 14.359661 32 1 0 4.154127 5.693261 0.375768 33 1 0 5.983905 8.833314 2.413909 34 1 0 0.855414 6.507557 4.707196 35 1 0 -0.445399 10.491014 4.637721 36 1 0 3.761012 8.313048 6.711182 37 1 0 0.503641 4.675716 9.354116 38 1 0 0.298278 5.402919 11.505197 39 1 0 -0.386242 6.376959 13.651012 40 1 0 0.835047 10.268803 12.280773 41 1 0 1.511581 9.282068 10.113542 42 1 0 5.357471 8.124371 4.806943 43 1 0 5.603528 6.368732 4.913147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224052 0.000000 3 F 5.952979 5.301896 0.000000 4 O 2.854458 4.922844 4.232156 0.000000 5 H 3.745772 5.083014 4.341836 0.977998 0.000000 6 N 7.611361 6.978000 4.045153 4.816361 4.107780 7 N 5.597826 5.964053 4.025679 2.744595 1.927281 8 N 5.648848 6.170670 2.986186 2.949437 2.509727 9 N 2.566253 5.587414 5.279360 4.211291 5.163081 10 N 9.354340 11.587440 12.176198 11.763951 12.727065 11 C 6.849800 6.465185 4.486119 4.014451 3.156548 12 C 6.914617 6.771648 3.020717 4.248823 3.758900 13 C 4.686639 6.137306 2.786615 2.416453 2.488880 14 C 3.359294 4.913880 2.986576 1.375416 1.905610 15 C 3.722010 3.690444 2.416081 2.489809 2.934041 16 C 3.610179 2.338424 3.610618 2.803386 3.144937 17 C 4.718623 1.343088 3.998913 4.128310 4.360629 18 C 5.634619 2.403332 3.561582 5.046334 5.314186 19 C 5.835987 3.590959 2.340164 4.873543 5.120597 20 C 5.123124 4.060933 1.350459 3.804174 4.059299 21 C 2.868389 4.870648 3.230863 2.398968 3.203999 22 C 1.742294 5.011702 4.644783 2.913013 3.868948 23 C 1.714274 6.001477 7.035587 4.523172 5.440923 24 C 2.542553 6.113070 6.605213 4.952457 5.915562 25 C 3.989084 7.098352 7.638273 6.409276 7.373844 26 C 4.705120 8.064036 8.986035 7.374995 8.331393 27 C 6.080358 9.112188 10.017944 8.709445 9.670724 28 C 6.766174 9.307459 9.884455 9.180406 10.144522 29 C 6.299508 8.495601 8.683336 8.434124 9.384239 30 C 4.982972 7.362069 7.477393 7.048901 7.998231 31 C 8.197001 10.550431 11.135434 10.608516 11.572083 32 H 7.362775 6.720657 5.450815 4.593380 3.650786 33 H 7.418100 7.265821 2.765447 4.940103 4.603230 34 H 3.020853 2.591360 4.491316 2.425978 2.778323 35 H 6.274918 2.662880 4.490537 6.025566 6.337820 36 H 3.733391 5.616202 3.004843 3.326092 4.055622 37 H 2.445906 6.601692 8.074291 5.293799 6.157399 38 H 4.432404 8.172541 9.342227 7.230557 8.160375 39 H 6.777058 9.925863 11.039214 9.501156 10.452921 40 H 7.123181 8.900278 8.808589 9.049959 9.979018 41 H 4.920204 6.863860 6.539462 6.602158 7.519557 42 H 5.271094 6.507946 2.255729 3.352237 3.524673 43 H 4.699076 6.964012 3.829170 2.596428 2.699481 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175144 6.619205 6.149925 0.000000 10 N 15.668694 14.236184 13.682711 7.618605 0.000000 11 C 1.354979 1.320950 2.090667 7.806650 15.402980 12 C 1.323061 2.200113 1.340256 7.189602 14.597775 13 C 3.609666 2.432575 1.452942 4.916523 12.379609 14 C 4.478741 2.870029 2.437647 3.778853 11.382424 15 C 4.913445 3.728950 3.282256 3.579537 10.929458 16 C 5.530357 4.205569 4.195339 3.980801 11.040933 17 C 6.108848 5.151358 5.125995 4.764338 11.229148 18 C 6.373860 5.821764 5.496601 5.025727 11.067619 19 C 5.639610 5.341321 4.740251 4.988513 11.295466 20 C 4.749663 4.256199 3.530709 4.471245 11.374464 21 C 5.772041 4.328664 3.757657 2.408992 9.955197 22 C 7.079470 5.392767 5.045892 1.301639 8.877444 23 C 9.190761 7.256629 7.183431 2.307229 7.767360 24 C 9.294695 7.566485 7.257184 1.377042 6.865472 25 C 10.620209 8.979686 8.586982 2.459618 5.389694 26 C 11.800620 10.040466 9.745579 3.737152 4.831699 27 C 13.033123 11.342326 10.983102 4.876846 3.509231 28 C 13.203843 11.689787 11.194416 5.074748 2.595180 29 C 12.168896 10.801830 10.209777 4.229913 3.509901 30 C 10.843291 9.428399 8.869421 2.846412 4.832565 31 C 14.561410 13.095685 12.565199 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556625 16.150041 33 H 2.150959 3.228113 2.128696 7.337054 14.521045 34 H 5.849665 4.197017 4.458624 4.079592 11.144205 35 H 7.404755 6.902272 6.580428 5.470622 10.794068 36 H 6.019958 4.874828 4.031711 2.575207 9.733817 37 H 10.052285 8.035300 8.076489 3.350152 7.730074 38 H 11.846861 9.955582 9.788755 4.091103 5.632997 39 H 13.944167 12.180122 11.881838 5.839026 3.491787 40 H 12.482372 11.275151 10.588583 4.862774 3.493093 41 H 10.065196 8.802952 8.150292 2.480566 5.648540 42 H 3.934050 3.307954 2.069108 4.966078 12.169198 43 H 4.155831 2.792441 2.085175 5.146332 12.506295 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536847 0.000000 14 C 4.054938 3.612942 1.517824 0.000000 15 C 4.648307 4.115870 2.694936 1.576179 0.000000 16 C 5.027085 5.030171 3.891593 2.589792 1.477062 17 C 5.737474 5.718885 4.986134 3.826821 2.449090 18 C 6.304451 5.854471 5.307239 4.375572 2.812551 19 C 5.799497 4.950661 4.520050 3.903512 2.440596 20 C 4.869308 3.899444 3.187471 2.689089 1.467799 21 C 5.471858 4.787242 2.599106 1.467585 1.586038 22 C 6.607364 6.172967 3.887437 2.619800 2.679884 23 C 8.505729 8.405343 6.089171 4.793031 4.887761 24 C 8.792853 8.376991 6.049967 4.835028 4.714248 25 C 10.190601 9.648022 7.335080 6.190036 5.939857 26 C 11.280838 10.866052 8.499033 7.333469 7.180818 27 C 12.570755 12.058850 9.709658 8.584825 8.346727 28 C 12.874733 12.167446 9.904955 8.852590 8.465662 29 C 11.940611 11.100737 8.933439 7.939701 7.450660 30 C 10.577312 9.797467 7.604970 6.570281 6.121347 31 C 14.269991 13.503932 11.266832 10.247654 9.819888 32 H 1.080236 3.137226 4.463161 4.871252 5.415303 33 H 3.151148 1.079553 2.875936 4.062148 4.426006 34 H 5.111410 5.455353 4.160071 2.758438 2.217991 35 H 7.357929 6.902322 6.352155 5.383925 3.811581 36 H 5.944015 4.883073 2.756833 2.175855 2.211829 37 H 9.280393 9.329731 7.031203 5.733945 5.865830 38 H 11.216998 10.979256 8.583643 7.387446 7.379616 39 H 13.424740 12.994864 10.614515 9.476348 9.296451 40 H 12.362279 11.380561 9.328224 8.420023 7.829798 41 H 9.898659 8.991804 6.910738 5.949469 5.391929 42 H 4.146413 2.666622 1.086123 2.177527 2.913916 43 H 3.904320 3.175806 1.092841 2.119792 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781831 2.387771 1.353006 0.000000 20 C 2.439715 2.728369 2.347077 1.338354 0.000000 21 C 2.639227 3.739882 4.070975 3.655341 2.644567 22 C 3.098715 4.144592 4.660780 4.595735 3.858132 23 C 4.749018 5.604996 6.334508 6.635178 6.124399 24 C 4.811412 5.542687 5.966629 6.145838 5.721626 25 C 6.043979 6.588958 6.820200 7.023091 6.761759 26 C 7.161151 7.707004 8.047643 8.346270 8.090306 27 C 8.347450 8.780960 8.986900 9.287738 9.134585 28 C 8.575622 8.889886 8.868665 9.090904 9.046430 29 C 7.677652 7.950300 7.780291 7.900474 7.887833 30 C 6.370777 6.749040 6.679560 6.776635 6.657969 31 C 9.930884 10.168281 10.061491 10.287629 10.318191 32 H 5.552594 6.185632 6.878992 6.532095 5.709939 33 H 5.514296 6.117210 6.007241 4.923583 3.922169 34 H 1.082048 2.112146 3.396917 3.863788 3.430029 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478095 4.393596 4.389314 3.711923 2.709430 37 H 5.579442 6.380687 7.197271 7.603385 7.135738 38 H 7.264143 7.900875 8.421299 8.772886 8.435982 39 H 9.232950 9.676701 9.953538 10.304672 10.143024 40 H 8.135383 8.303579 7.946683 7.991652 8.076174 41 H 5.778330 6.116282 5.891984 5.864649 5.767119 42 H 4.308443 5.250510 5.277286 4.279117 2.972928 43 H 4.677027 5.874028 6.294268 5.557453 4.223575 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093736 4.721155 3.028610 2.508383 1.400587 27 C 7.279503 5.973870 4.409862 3.779600 2.421906 28 C 7.451408 6.309433 5.209334 4.270314 2.794514 29 C 6.492413 5.521795 4.950472 3.765377 2.422025 30 C 5.132770 4.136953 3.768392 2.486258 1.400036 31 C 8.829585 7.727410 6.620471 5.705550 4.229765 32 H 6.297057 7.320489 9.048923 9.455300 10.881076 33 H 5.004226 6.457181 8.793351 8.604231 9.780473 34 H 2.955121 3.066156 4.302767 4.668354 5.993452 35 H 4.916763 5.316847 6.744183 6.290552 6.954608 36 H 1.085129 2.129933 4.480062 3.913367 4.952053 37 H 4.931858 3.482862 1.080094 2.211295 2.943436 38 H 6.288318 4.840449 2.737643 2.738092 2.162679 39 H 8.220295 6.865256 5.071066 4.653253 3.404501 40 H 6.953422 6.157559 5.889797 4.632796 3.404734 41 H 4.484232 3.744112 4.035090 2.678957 2.147580 42 H 2.758803 4.154202 6.486343 6.218791 7.371937 43 H 3.081956 4.118637 6.094780 6.157260 7.448078 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914076 13.229642 13.601027 12.716256 11.343653 33 H 11.051735 12.176297 12.170665 11.035410 9.787364 34 H 6.966157 8.225463 8.627764 7.874582 6.549020 35 H 8.135658 8.954022 8.743262 7.664302 6.696473 36 H 6.254274 7.324227 7.326277 6.256818 4.969230 37 H 2.922789 4.252808 5.282606 5.303617 4.304191 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392629 3.871396 3.392273 2.144589 1.083313 42 H 8.612763 9.734907 9.782067 8.715183 7.447378 43 H 8.515114 9.743141 10.027318 9.145511 7.828105 31 32 33 34 35 31 C 0.000000 32 H 15.008788 0.000000 33 H 13.459400 4.166778 0.000000 34 H 10.014515 5.505076 6.080274 0.000000 35 H 9.845771 7.895462 7.002090 4.191046 0.000000 36 H 8.644327 6.866972 4.866055 3.964626 5.170751 37 H 6.622291 9.745367 9.771662 5.007320 7.547367 38 H 4.583019 11.782023 11.258129 6.909663 8.579276 39 H 2.675573 14.046869 13.148572 9.030538 9.907995 40 H 2.676266 13.178811 11.221693 8.456150 7.752752 41 H 4.596074 10.709194 8.915572 6.112041 5.939354 42 H 11.090692 5.195541 2.573253 4.784617 6.269205 43 H 11.391888 4.810908 3.530587 4.754606 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591050 2.279944 0.000000 39 H 8.313206 4.706319 2.453945 0.000000 40 H 6.588369 6.321216 4.956457 4.302970 0.000000 41 H 4.192254 4.776102 4.296115 4.955309 2.475528 42 H 2.492069 7.491974 8.824304 10.689306 8.994946 43 H 3.226168 6.971180 8.516665 10.593758 9.603691 41 42 43 41 H 0.000000 42 H 6.655158 0.000000 43 H 7.230191 1.775976 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257169 0.0643487 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7245402849 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6903966403 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000050 0.000041 -0.000027 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3446 1163. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2459 1705. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001330 -0.000000153 -0.000000186 2 9 -0.000000248 -0.000001734 -0.000000044 3 9 -0.000001258 0.000001091 0.000000096 4 8 0.000001179 0.000000665 0.000000039 5 1 0.000001334 0.000000870 -0.000000114 6 7 -0.000000229 0.000002211 0.000000122 7 7 0.000001004 0.000001328 0.000000019 8 7 -0.000000172 0.000001857 -0.000000128 9 7 0.000000119 -0.000000233 -0.000000014 10 7 -0.000001133 -0.000001993 -0.000000077 11 6 0.000000943 0.000001575 0.000000019 12 6 0.000000494 0.000001902 0.000000179 13 6 0.000000182 0.000001704 0.000000036 14 6 0.000000397 0.000000861 -0.000000236 15 6 -0.000000154 0.000000218 0.000000324 16 6 -0.000000012 -0.000000588 -0.000000068 17 6 -0.000000380 -0.000001076 0.000000026 18 6 -0.000001167 -0.000000801 0.000000098 19 6 -0.000001641 -0.000000455 0.000000161 20 6 -0.000000832 0.000000709 -0.000000090 21 6 -0.000000207 0.000000582 -0.000000067 22 6 0.000000514 0.000000064 0.000000016 23 6 0.000001311 -0.000000719 0.000000021 24 6 0.000000294 -0.000000559 -0.000000094 25 6 0.000000164 -0.000000875 -0.000000019 26 6 0.000000650 -0.000001161 -0.000000068 27 6 0.000000306 -0.000001507 -0.000000156 28 6 -0.000000552 -0.000001421 0.000000013 29 6 -0.000000975 -0.000001157 0.000000031 30 6 -0.000000686 -0.000000822 -0.000000007 31 6 -0.000000886 -0.000001579 0.000000284 32 1 0.000001121 0.000001447 -0.000000099 33 1 -0.000000676 0.000002458 0.000000044 34 1 0.000000622 -0.000000659 -0.000000058 35 1 -0.000001661 -0.000001364 0.000000111 36 1 -0.000000362 0.000000941 0.000000079 37 1 0.000001613 -0.000001084 -0.000000129 38 1 0.000001181 -0.000001325 -0.000000162 39 1 0.000000579 -0.000001775 -0.000000054 40 1 -0.000001597 -0.000000969 0.000000128 41 1 -0.000000990 -0.000000522 0.000000057 42 1 -0.000000295 0.000001994 0.000000055 43 1 0.000000777 0.000002055 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002458 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 0.000000220 RMS 0.000000057 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= 1.68D-11 DEPred=-3.64D-11 R=-4.63D-01 Trust test=-4.63D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-5.23751985D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.66556 0.29091 0.04353 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29246 -0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 -0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 0.00000 2.59916 R7 2.56054 0.00000 -0.00000 0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 -0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97855 -0.00000 -0.00000 -0.00000 -0.00000 2.97854 R22 2.77333 0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99718 R26 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 -0.00000 0.00000 -0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 -0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 -0.00000 0.00000 0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 -0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 -0.00000 0.00000 0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 -0.00000 -0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 0.00000 -0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 -0.00000 0.00000 -0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11435 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 -0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 -0.00000 0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 -0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 0.00000 0.00000 2.07616 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A31 2.09809 -0.00000 -0.00000 0.00000 0.00000 2.09809 A32 2.08312 0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 0.00000 0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00000 2.11885 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12946 -0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 -0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 -0.00000 0.00000 2.24898 A55 1.99704 0.00000 -0.00000 0.00000 -0.00000 1.99704 A56 2.07819 0.00000 -0.00000 0.00000 -0.00000 2.07819 A57 2.20792 -0.00000 0.00000 -0.00000 0.00000 2.20792 A58 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07705 0.00000 -0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 0.00000 -0.00000 0.00000 -0.00000 2.07312 A64 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 -0.00000 0.00000 0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 0.00000 0.00000 -0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 -0.00000 0.00000 3.12291 D5 -0.84933 0.00000 -0.00001 0.00000 -0.00001 -0.84934 D6 1.68033 0.00000 -0.00001 0.00000 -0.00001 1.68033 D7 2.90252 -0.00000 -0.00001 0.00000 -0.00001 2.90251 D8 -0.00796 0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00704 -0.00000 -0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00073 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 -0.00000 0.00000 3.11802 D14 0.00550 -0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 -0.00000 0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 0.00000 -0.00000 -3.11981 D19 0.01967 -0.00000 -0.00001 -0.00000 -0.00001 0.01967 D20 -0.84168 0.00000 0.00001 -0.00000 0.00001 -0.84167 D21 -2.99534 0.00000 0.00001 -0.00000 0.00001 -2.99532 D22 1.21491 0.00000 0.00001 -0.00000 0.00001 1.21492 D23 2.27159 0.00000 0.00002 -0.00000 0.00002 2.27161 D24 0.11794 0.00000 0.00002 0.00000 0.00002 0.11795 D25 -1.95501 0.00000 0.00002 0.00000 0.00002 -1.95499 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13043 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13483 D30 1.17677 0.00000 0.00000 -0.00000 0.00000 1.17678 D31 -1.31006 0.00000 0.00000 -0.00000 0.00000 -1.31006 D32 -2.61582 -0.00000 0.00000 -0.00000 0.00000 -2.61582 D33 -2.99542 -0.00000 0.00000 -0.00000 0.00000 -2.99542 D34 0.80093 0.00000 0.00000 -0.00000 0.00000 0.80093 D35 -0.50483 -0.00000 0.00000 -0.00000 0.00000 -0.50483 D36 -0.89807 0.00000 0.00000 -0.00000 0.00000 -0.89807 D37 2.89829 0.00000 0.00000 -0.00000 0.00000 2.89829 D38 1.59253 0.00000 0.00000 -0.00000 0.00000 1.59253 D39 -0.03307 0.00000 0.00000 -0.00000 -0.00000 -0.03307 D40 -2.58385 0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 -0.00000 0.00000 -0.00000 0.00000 2.44362 D42 -0.10716 0.00000 0.00000 0.00000 0.00000 -0.10716 D43 0.08074 -0.00000 -0.00000 0.00000 0.00000 0.08074 D44 2.67714 -0.00000 -0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 0.00000 0.00000 -2.39860 D46 0.19780 -0.00000 0.00000 -0.00000 0.00000 0.19780 D47 -2.87880 0.00000 -0.00000 0.00000 -0.00000 -2.87880 D48 0.27920 0.00000 -0.00000 0.00000 -0.00000 0.27920 D49 -0.25760 -0.00000 -0.00000 -0.00000 -0.00001 -0.25760 D50 2.90040 -0.00000 -0.00000 -0.00000 -0.00000 2.90039 D51 2.30481 0.00000 -0.00001 0.00000 -0.00000 2.30480 D52 -0.82038 0.00000 -0.00000 0.00000 -0.00000 -0.82038 D53 0.02712 -0.00000 0.00001 -0.00000 0.00001 0.02713 D54 3.06911 -0.00000 0.00001 -0.00000 0.00000 3.06911 D55 -2.54457 0.00000 0.00001 0.00000 0.00001 -2.54456 D56 0.49742 0.00000 0.00001 0.00000 0.00001 0.49742 D57 1.18260 0.00000 0.00001 0.00000 0.00001 1.18261 D58 -2.05860 0.00000 0.00001 -0.00000 0.00001 -2.05859 D59 -0.23421 0.00000 0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 -0.00000 0.00000 -0.00000 0.00000 -2.57215 D61 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 0.00000 0.00000 0.00000 0.00000 -0.05683 D63 3.12939 0.00000 0.00000 -0.00000 0.00000 3.12939 D64 -0.20668 0.00000 0.00000 -0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 -0.00000 0.00000 -0.00000 2.91833 D67 -2.84725 0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46482 0.00000 0.00000 0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 0.00000 -0.00000 -0.00000 -0.00000 2.70798 D73 2.79025 -0.00000 -0.00000 -0.00000 -0.00001 2.79024 D74 -0.24871 -0.00000 -0.00000 -0.00000 -0.00000 -0.24872 D75 -0.05479 -0.00000 -0.00000 -0.00000 -0.00000 -0.05479 D76 3.07013 0.00000 -0.00000 -0.00000 -0.00000 3.07013 D77 1.28102 -0.00000 -0.00000 -0.00000 -0.00000 1.28102 D78 -1.87724 0.00000 -0.00000 -0.00000 -0.00000 -1.87724 D79 -2.67223 -0.00000 -0.00000 -0.00000 -0.00000 -2.67223 D80 0.45270 0.00000 -0.00000 0.00000 -0.00000 0.45270 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13899 D83 -3.12192 -0.00000 -0.00000 -0.00000 -0.00000 -3.12192 D84 0.00956 0.00000 -0.00000 0.00000 -0.00000 0.00956 D85 -2.95257 -0.00000 -0.00001 0.00000 -0.00001 -2.95258 D86 0.18959 -0.00000 -0.00001 0.00000 -0.00001 0.18958 D87 0.19956 -0.00000 -0.00001 0.00000 -0.00001 0.19955 D88 -2.94146 -0.00000 -0.00001 0.00000 -0.00001 -2.94147 D89 -3.13207 0.00000 0.00000 -0.00000 0.00000 -3.13207 D90 0.02179 -0.00000 0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12472 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 -0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 0.00000 0.00000 -0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 -0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.095857D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721790 5.243773 7.310617 2 9 0 -1.084181 8.017415 3.886568 3 9 0 3.937962 9.708418 4.055849 4 8 0 3.114105 5.633794 4.849465 5 1 0 3.284151 5.418553 3.910724 6 7 0 5.213054 7.482201 0.928346 7 7 0 4.354778 6.046535 2.436341 8 7 0 4.959652 7.083874 3.063294 9 7 0 2.065423 7.505622 8.473206 10 7 0 -0.534331 9.408715 15.377021 11 6 0 4.530809 6.334509 1.159237 12 6 0 5.460308 7.926986 2.149625 13 6 0 4.959976 7.156862 4.514401 14 6 0 3.561061 6.918549 5.052950 15 6 0 2.448732 8.030805 4.953213 16 6 0 1.090561 7.559620 4.613995 17 6 0 0.150176 8.435676 4.211079 18 6 0 0.392165 9.854491 4.357272 19 6 0 1.681668 10.263472 4.334094 20 6 0 2.691137 9.395235 4.469468 21 6 0 3.116188 7.540186 6.305732 22 6 0 2.334971 6.873601 7.367693 23 6 0 1.062585 5.467386 8.877200 24 6 0 1.343710 6.721207 9.345025 25 6 0 0.941887 7.282066 10.649765 26 6 0 0.408151 6.470609 11.658878 27 6 0 0.024711 7.012442 12.875012 28 6 0 0.177410 8.385440 13.100775 29 6 0 0.716157 9.205942 12.103709 30 6 0 1.093995 8.652876 10.890269 31 6 0 -0.216139 8.951368 14.359660 32 1 0 4.154115 5.693275 0.375765 33 1 0 5.983930 8.833303 2.413910 34 1 0 0.855414 6.507552 4.707196 35 1 0 -0.445403 10.491007 4.637735 36 1 0 3.761011 8.313051 6.711180 37 1 0 0.503646 4.675716 9.354117 38 1 0 0.298263 5.402923 11.505191 39 1 0 -0.386260 6.376963 13.651005 40 1 0 0.835061 10.268802 12.280779 41 1 0 1.511598 9.282066 10.113548 42 1 0 5.357470 8.124375 4.806941 43 1 0 5.603530 6.368736 4.913146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224047 0.000000 3 F 5.952981 5.301892 0.000000 4 O 2.854457 4.922847 4.232154 0.000000 5 H 3.745770 5.083010 4.341828 0.977998 0.000000 6 N 7.611365 6.978016 4.045142 4.816365 4.107784 7 N 5.597823 5.964043 4.025659 2.744594 1.927281 8 N 5.648848 6.170673 2.986177 2.949438 2.509728 9 N 2.566253 5.587412 5.279370 4.211290 5.163080 10 N 9.354341 11.587431 12.176213 11.763951 12.727064 11 C 6.849801 6.465185 4.486099 4.014453 3.156551 12 C 6.914622 6.771668 3.020716 4.248828 3.758905 13 C 4.686638 6.137308 2.786615 2.416452 2.488882 14 C 3.359293 4.913881 2.986576 1.375416 1.905609 15 C 3.722008 3.690445 2.416082 2.489808 2.934036 16 C 3.610176 2.338424 3.610617 2.803387 3.144932 17 C 4.718618 1.343088 3.998911 4.128312 4.360625 18 C 5.634613 2.403332 3.561582 5.046334 5.314183 19 C 5.835981 3.590957 2.340164 4.873541 5.120590 20 C 5.123123 4.060934 1.350458 3.804173 4.059293 21 C 2.868389 4.870647 3.230869 2.398968 3.203998 22 C 1.742294 5.011700 4.644791 2.913013 3.868946 23 C 1.714274 6.001471 7.035594 4.523171 5.440921 24 C 2.542552 6.113065 6.605222 4.952456 5.915560 25 C 3.989084 7.098346 7.638284 6.409275 7.373842 26 C 4.705119 8.064023 8.986046 7.374995 8.331392 27 C 6.080358 9.112175 10.017956 8.709444 9.670723 28 C 6.766174 9.307452 9.884468 9.180406 10.144521 29 C 6.299508 8.495600 8.683350 8.434124 9.384237 30 C 4.982972 7.362070 7.477407 7.048901 7.998229 31 C 8.197001 10.550422 11.135448 10.608516 11.572081 32 H 7.362774 6.720649 5.450791 4.593382 3.650788 33 H 7.418106 7.265851 2.765462 4.940110 4.603236 34 H 3.020851 2.591360 4.491313 2.425979 2.778318 35 H 6.274910 2.662883 4.490537 6.025566 6.337816 36 H 3.733392 5.616201 3.004854 3.326092 4.055622 37 H 2.445906 6.601685 8.074297 5.293798 6.157397 38 H 4.432404 8.172523 9.342237 7.230556 8.160373 39 H 6.777058 9.925845 11.039226 9.501155 10.452920 40 H 7.123181 8.900281 8.808604 9.049959 9.979016 41 H 4.920204 6.863868 6.539476 6.602158 7.519555 42 H 5.271094 6.507948 2.255734 3.352236 3.524674 43 H 4.699076 6.964013 3.829171 2.596427 2.699484 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175147 6.619201 6.149925 0.000000 10 N 15.668698 14.236181 13.682712 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806649 15.402979 12 C 1.323061 2.200114 1.340256 7.189608 14.597781 13 C 3.609666 2.432576 1.452942 4.916523 12.379610 14 C 4.478743 2.870024 2.437647 3.778854 11.382425 15 C 4.913451 3.728939 3.282255 3.579538 10.929459 16 C 5.530366 4.205558 4.195340 3.980802 11.040931 17 C 6.108861 5.151347 5.125997 4.764336 11.229141 18 C 6.373873 5.821753 5.496603 5.025723 11.067610 19 C 5.639617 5.341306 4.740249 4.988512 11.295463 20 C 4.749664 4.256184 3.530705 4.471249 11.374468 21 C 5.772044 4.328659 3.757657 2.408992 9.955198 22 C 7.079474 5.392764 5.045892 1.301639 8.877445 23 C 9.190765 7.256626 7.183431 2.307229 7.767360 24 C 9.294699 7.566481 7.257184 1.377042 6.865472 25 C 10.620212 8.979683 8.586982 2.459618 5.389694 26 C 11.800624 10.040463 9.745580 3.737153 4.831700 27 C 13.033127 11.342324 10.983103 4.876846 3.509231 28 C 13.203847 11.689784 11.194416 5.074749 2.595180 29 C 12.168899 10.801825 10.209776 4.229913 3.509901 30 C 10.843294 9.428394 8.869420 2.846411 4.832565 31 C 14.561414 13.095682 12.565200 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556623 16.150038 33 H 2.150959 3.228113 2.128696 7.337063 14.521056 34 H 5.849673 4.197007 4.458625 4.079594 11.144205 35 H 7.404770 6.902261 6.580429 5.470613 10.794051 36 H 6.019960 4.874824 4.031711 2.575207 9.733819 37 H 10.052289 8.035297 8.076489 3.350153 7.730074 38 H 11.846865 9.955581 9.788757 4.091104 5.632997 39 H 13.944172 12.180120 11.881840 5.839026 3.491787 40 H 12.482375 11.275146 10.588581 4.862774 3.493093 41 H 10.065199 8.802946 8.150289 2.480564 5.648540 42 H 3.934049 3.307953 2.069108 4.966077 12.169200 43 H 4.155828 2.792447 2.085175 5.146332 12.506298 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612946 1.517824 0.000000 15 C 4.648302 4.115881 2.694935 1.576178 0.000000 16 C 5.027081 5.030186 3.891594 2.589792 1.477062 17 C 5.737472 5.718904 4.986135 3.826821 2.449091 18 C 6.304448 5.854490 5.307239 4.375572 2.812551 19 C 5.799489 4.950676 4.520049 3.903509 2.440594 20 C 4.869298 3.899453 3.187470 2.689088 1.467800 21 C 5.471857 4.787248 2.599107 1.467586 1.586037 22 C 6.607363 6.172972 3.887436 2.619800 2.679883 23 C 8.505729 8.405348 6.089171 4.793031 4.887760 24 C 8.792853 8.376996 6.049967 4.835028 4.714248 25 C 10.190601 9.648027 7.335080 6.190037 5.939857 26 C 11.280837 10.866058 8.499035 7.333470 7.180817 27 C 12.570755 12.058857 9.709660 8.584826 8.346726 28 C 12.874732 12.167452 9.904956 8.852590 8.465662 29 C 11.940609 11.100742 8.933438 7.939701 7.450661 30 C 10.577310 9.797472 7.604969 6.570281 6.121349 31 C 14.269990 13.503939 11.266833 10.247655 9.819889 32 H 1.080236 3.137226 4.463162 4.871250 5.415295 33 H 3.151148 1.079554 2.875935 4.062156 4.426024 34 H 5.111407 5.455366 4.160072 2.758439 2.217991 35 H 7.357928 6.902342 6.352154 5.383922 3.811580 36 H 5.944013 4.883077 2.756833 2.175855 2.211829 37 H 9.280393 9.329736 7.031202 5.733945 5.865828 38 H 11.216998 10.979263 8.583647 7.387448 7.379613 39 H 13.424740 12.994871 10.614518 9.476350 9.296449 40 H 12.362277 11.380566 9.328221 8.420023 7.829801 41 H 9.898657 8.991809 6.910734 5.949468 5.391932 42 H 4.146412 2.666620 1.086123 2.177527 2.913916 43 H 3.904323 3.175800 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781829 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338353 0.000000 21 C 2.639227 3.739881 4.070971 3.655337 2.644568 22 C 3.098715 4.144589 4.660776 4.595732 3.858134 23 C 4.749015 5.604991 6.334501 6.635173 6.124400 24 C 4.811411 5.542683 5.966623 6.145835 5.721629 25 C 6.043978 6.588953 6.820193 7.023088 6.761762 26 C 7.161146 7.706994 8.047631 8.346264 8.090307 27 C 8.347445 8.780949 8.986888 9.287732 9.134587 28 C 8.575621 8.889880 8.868657 9.090901 9.046434 29 C 7.677654 7.950299 7.780288 7.900474 7.887839 30 C 6.370780 6.749040 6.679558 6.776636 6.657975 31 C 9.930882 10.168275 10.061483 10.287626 10.318195 32 H 5.552585 6.185623 6.878982 6.532081 5.709923 33 H 5.514318 6.117239 6.007272 4.923612 3.922190 34 H 1.082048 2.112145 3.396917 3.863786 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326697 36 H 3.478096 4.393595 4.389310 3.711920 2.709432 37 H 5.579439 6.380681 7.197264 7.603380 7.135739 38 H 7.264135 7.900860 8.421284 8.772877 8.435982 39 H 9.232943 9.676687 9.953523 10.304665 10.143025 40 H 8.135387 8.303582 7.946683 7.991656 8.076181 41 H 5.778337 6.116289 5.891988 5.864654 5.767127 42 H 4.308444 5.250511 5.277287 4.279116 2.972928 43 H 4.677027 5.874029 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864651 3.588805 2.539610 1.475930 0.000000 26 C 6.093737 4.721155 3.028609 2.508383 1.400587 27 C 7.279504 5.973871 4.409862 3.779600 2.421906 28 C 7.451408 6.309434 5.209334 4.270314 2.794515 29 C 6.492413 5.521795 4.950472 3.765377 2.422025 30 C 5.132769 4.136952 3.768392 2.486258 1.400036 31 C 8.829586 7.727410 6.620471 5.705550 4.229765 32 H 6.297054 7.320487 9.048922 9.455298 10.881073 33 H 5.004236 6.457190 8.793359 8.604240 9.780483 34 H 2.955123 3.066157 4.302766 4.668355 5.993452 35 H 4.916757 5.316839 6.744173 6.290541 6.954595 36 H 1.085129 2.129933 4.480062 3.913368 4.952054 37 H 4.931858 3.482863 1.080094 2.211295 2.943436 38 H 6.288320 4.840450 2.737641 2.738092 2.162679 39 H 8.220296 6.865257 5.071065 4.653253 3.404501 40 H 6.953421 6.157558 5.889797 4.632796 3.404734 41 H 4.484230 3.744111 4.035091 2.678957 2.147580 42 H 2.758803 4.154201 6.486343 6.218791 7.371937 43 H 3.081957 4.118637 6.094780 6.157260 7.448079 26 27 28 29 30 26 C 0.000000 27 C 1.385492 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413178 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914074 13.229639 13.601023 12.716252 11.343649 33 H 11.051745 12.176308 12.170676 11.035420 9.787373 34 H 6.966153 8.225460 8.627764 7.874586 6.549024 35 H 8.135639 8.954002 8.743247 7.664293 6.696466 36 H 6.254277 7.324229 7.326279 6.256817 4.969229 37 H 2.922787 4.252807 5.282606 5.303618 4.304193 38 H 1.084274 2.131148 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871395 3.392273 2.144589 1.083313 42 H 8.612766 9.734910 9.782068 8.715182 7.447376 43 H 8.515118 9.743145 10.027320 9.145510 7.828103 31 32 33 34 35 31 C 0.000000 32 H 15.008785 0.000000 33 H 13.459411 4.166778 0.000000 34 H 10.014515 5.505068 6.080292 0.000000 35 H 9.845755 7.895454 7.002122 4.191046 0.000000 36 H 8.644328 6.866968 4.866063 3.964627 5.170744 37 H 6.622292 9.745367 9.771669 5.007319 7.547356 38 H 4.583019 11.782021 11.258139 6.909656 8.579254 39 H 2.675574 14.046866 13.148583 9.030533 9.907972 40 H 2.676266 13.178806 11.221703 8.456155 7.752747 41 H 4.596074 10.709190 8.915581 6.112049 5.939354 42 H 11.090693 5.195540 2.573252 4.784618 6.269204 43 H 11.391890 4.810913 3.530577 4.754607 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591055 2.279941 0.000000 39 H 8.313210 4.706317 2.453945 0.000000 40 H 6.588366 6.321218 4.956457 4.302970 0.000000 41 H 4.192250 4.776103 4.296115 4.955309 2.475528 42 H 2.492069 7.491974 8.824309 10.689310 8.994943 43 H 3.226169 6.971181 8.516672 10.593764 9.603688 41 42 43 41 H 0.000000 42 H 6.655153 0.000000 43 H 7.230185 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257172 0.0643487 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7247398483 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6905961997 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000014 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2644. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1865 1797. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2644. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2387 1829. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001316 -0.000000286 -0.000000117 2 9 -0.000000138 -0.000001711 -0.000000003 3 9 -0.000001136 0.000001177 0.000000118 4 8 0.000001181 0.000000668 -0.000000080 5 1 0.000001292 0.000000788 -0.000000084 6 7 0.000000040 0.000001954 0.000000153 7 7 0.000000962 0.000001264 -0.000000122 8 7 0.000000328 0.000001821 0.000000205 9 7 0.000000010 -0.000000095 -0.000000010 10 7 -0.000001144 -0.000001917 0.000000073 11 6 0.000000841 0.000001785 -0.000000103 12 6 -0.000000141 0.000002160 -0.000000252 13 6 0.000000345 0.000001755 0.000000037 14 6 0.000000292 0.000000596 -0.000000023 15 6 -0.000000196 0.000000483 -0.000000074 16 6 0.000000041 -0.000000522 0.000000014 17 6 -0.000000578 -0.000001015 0.000000027 18 6 -0.000001310 -0.000001053 0.000000090 19 6 -0.000001408 -0.000000005 0.000000102 20 6 -0.000001122 0.000000285 0.000000148 21 6 0.000000099 0.000000616 0.000000014 22 6 0.000000376 0.000000030 0.000000007 23 6 0.000001248 -0.000000730 -0.000000149 24 6 0.000000472 -0.000000591 -0.000000034 25 6 0.000000132 -0.000000851 -0.000000032 26 6 0.000000608 -0.000001228 -0.000000056 27 6 0.000000282 -0.000001456 -0.000000023 28 6 -0.000000533 -0.000001424 0.000000011 29 6 -0.000001009 -0.000001086 0.000000060 30 6 -0.000000679 -0.000000789 0.000000046 31 6 -0.000000844 -0.000001744 -0.000000008 32 1 0.000001190 0.000001436 -0.000000019 33 1 -0.000000698 0.000002433 0.000000135 34 1 0.000000649 -0.000000673 -0.000000047 35 1 -0.000001665 -0.000001392 0.000000060 36 1 -0.000000401 0.000000936 0.000000075 37 1 0.000001640 -0.000001052 -0.000000150 38 1 0.000001229 -0.000001289 -0.000000114 39 1 0.000000649 -0.000001772 -0.000000080 40 1 -0.000001621 -0.000001006 0.000000098 41 1 -0.000001028 -0.000000516 0.000000055 42 1 -0.000000294 0.000001964 0.000000060 43 1 0.000000727 0.000002054 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002433 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 0.000000184 RMS 0.000000044 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= -3.32D-11 DEPred=-1.10D-11 R= 3.03D+00 Trust test= 3.03D+00 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-3.63530427D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38950855D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 0.00000 0.00000 0.00000 1.84815 R6 2.59916 -0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 -0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 -0.00000 0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05247 0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 0.00000 0.00000 0.00000 0.00000 2.06517 R21 2.97854 0.00000 0.00000 0.00001 0.00001 2.97855 R22 2.77334 0.00000 0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99718 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 -0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58413 0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 0.00000 0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 -0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 -0.00000 0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 0.00000 0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 0.00000 0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 -0.00000 0.00000 -0.00000 -0.00000 1.94944 A9 2.00039 0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 -0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 -0.00000 0.00000 0.00000 0.00000 1.92440 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 0.00000 0.00000 -0.00000 -0.00000 2.02453 A27 2.16552 -0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 -0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09810 A32 2.08312 0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 -0.00000 0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 -0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12946 0.00000 0.00000 -0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 -0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 0.00000 0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 -0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 0.00000 -0.00000 -0.00000 2.24898 A55 1.99704 -0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 -0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 0.00000 0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 0.00000 0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 -0.00000 0.00000 0.00000 0.00000 2.07705 A61 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A70 2.08846 0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 0.00000 0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 0.00000 -0.00001 -0.00001 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 0.00000 -0.00000 -0.00000 3.12291 D5 -0.84934 0.00000 0.00000 0.00002 0.00002 -0.84932 D6 1.68033 -0.00000 0.00000 0.00001 0.00001 1.68034 D7 2.90251 0.00000 0.00000 0.00002 0.00002 2.90253 D8 -0.00796 0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11802 -0.00000 0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 -0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11981 0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01967 -0.00000 0.00000 0.00000 0.00000 0.01967 D20 -0.84167 -0.00000 0.00000 -0.00002 -0.00002 -0.84169 D21 -2.99532 -0.00000 0.00000 -0.00002 -0.00002 -2.99534 D22 1.21492 -0.00000 0.00000 -0.00002 -0.00002 1.21490 D23 2.27161 -0.00000 0.00000 -0.00002 -0.00002 2.27159 D24 0.11795 -0.00000 0.00000 -0.00002 -0.00002 0.11793 D25 -1.95499 -0.00000 0.00000 -0.00002 -0.00002 -1.95501 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 0.00001 0.00001 -3.13042 D28 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13483 -0.00000 0.00000 0.00000 0.00000 -3.13483 D30 1.17678 -0.00000 0.00000 -0.00001 -0.00001 1.17677 D31 -1.31006 -0.00000 0.00000 -0.00001 -0.00001 -1.31006 D32 -2.61582 0.00000 0.00000 -0.00001 -0.00001 -2.61582 D33 -2.99542 -0.00000 0.00000 -0.00001 -0.00001 -2.99543 D34 0.80093 -0.00000 0.00000 -0.00001 -0.00001 0.80093 D35 -0.50483 0.00000 0.00000 -0.00000 -0.00000 -0.50483 D36 -0.89807 -0.00000 0.00000 -0.00001 -0.00001 -0.89807 D37 2.89829 -0.00000 0.00000 -0.00001 -0.00001 2.89828 D38 1.59253 0.00000 0.00000 -0.00000 -0.00000 1.59252 D39 -0.03307 -0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 -0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 0.00000 0.00000 0.00000 0.00000 2.44362 D42 -0.10716 -0.00000 0.00000 0.00000 0.00000 -0.10715 D43 0.08074 0.00000 0.00000 -0.00001 -0.00001 0.08074 D44 2.67714 -0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 -0.00001 -0.00001 -2.39861 D46 0.19780 -0.00000 0.00000 -0.00001 -0.00001 0.19780 D47 -2.87880 0.00000 0.00000 0.00001 0.00001 -2.87879 D48 0.27920 0.00000 0.00000 0.00001 0.00001 0.27920 D49 -0.25760 0.00000 0.00000 0.00001 0.00001 -0.25759 D50 2.90039 0.00000 0.00000 0.00001 0.00001 2.90040 D51 2.30480 0.00000 0.00000 0.00001 0.00001 2.30482 D52 -0.82038 0.00000 0.00000 0.00001 0.00001 -0.82037 D53 0.02713 -0.00000 0.00000 -0.00001 -0.00001 0.02712 D54 3.06911 0.00000 0.00000 -0.00001 -0.00001 3.06910 D55 -2.54456 -0.00000 0.00000 -0.00001 -0.00001 -2.54458 D56 0.49742 -0.00000 0.00000 -0.00001 -0.00001 0.49741 D57 1.18261 -0.00000 0.00000 -0.00001 -0.00001 1.18260 D58 -2.05859 -0.00000 0.00000 -0.00001 -0.00001 -2.05860 D59 -0.23421 0.00000 0.00000 -0.00001 -0.00001 -0.23422 D60 -2.57215 0.00000 0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 0.00000 0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 0.00000 0.00000 0.00000 -0.05683 D63 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 0.00000 0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 0.00000 0.00000 -0.00000 -0.00000 -2.84725 D68 0.46482 -0.00000 0.00000 -0.00001 -0.00001 0.46481 D69 0.48524 -0.00000 0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 0.00000 -0.00001 -0.00001 -2.48588 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00000 0.00000 2.70798 D73 2.79024 0.00000 0.00000 0.00001 0.00001 2.79025 D74 -0.24872 0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05479 0.00000 0.00000 0.00003 0.00003 -0.05476 D76 3.07013 -0.00000 0.00000 0.00003 0.00003 3.07016 D77 1.28102 0.00000 0.00000 0.00003 0.00003 1.28105 D78 -1.87724 0.00000 0.00000 0.00003 0.00003 -1.87721 D79 -2.67223 0.00000 0.00000 0.00003 0.00003 -2.67220 D80 0.45270 0.00000 0.00000 0.00003 0.00003 0.45273 D81 0.00751 -0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 0.00000 0.00000 -0.00000 -0.00000 3.13898 D83 -3.12192 0.00000 0.00000 0.00001 0.00001 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00000 0.00956 D85 -2.95258 0.00000 0.00000 0.00005 0.00005 -2.95253 D86 0.18958 0.00000 0.00000 0.00005 0.00005 0.18963 D87 0.19955 0.00000 0.00000 0.00005 0.00005 0.19960 D88 -2.94147 0.00000 0.00000 0.00005 0.00005 -2.94142 D89 -3.13207 -0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 -0.00000 0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12472 -0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.205753D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721818 5.243756 7.310626 2 9 0 -1.084172 8.017471 3.886613 3 9 0 3.937995 9.708416 4.055877 4 8 0 3.114090 5.633792 4.849452 5 1 0 3.284139 5.418552 3.910711 6 7 0 5.213018 7.482197 0.928331 7 7 0 4.354775 6.046514 2.436330 8 7 0 4.959643 7.083858 3.063281 9 7 0 2.065430 7.505615 8.473203 10 7 0 -0.534378 9.408724 15.376994 11 6 0 4.530788 6.334496 1.159225 12 6 0 5.460279 7.926980 2.149609 13 6 0 4.959977 7.156841 4.514388 14 6 0 3.561064 6.918537 5.052946 15 6 0 2.448749 8.030813 4.953230 16 6 0 1.090569 7.559647 4.614022 17 6 0 0.150192 8.435716 4.211114 18 6 0 0.392201 9.854527 4.357307 19 6 0 1.681709 10.263496 4.334126 20 6 0 2.691166 9.395243 4.469494 21 6 0 3.116212 7.540170 6.305737 22 6 0 2.334988 6.873589 7.367697 23 6 0 1.062606 5.467372 8.877205 24 6 0 1.343719 6.721199 9.345024 25 6 0 0.941884 7.282062 10.649758 26 6 0 0.408204 6.470597 11.658894 27 6 0 0.024753 7.012433 12.875022 28 6 0 0.177383 8.385443 13.100757 29 6 0 0.716075 9.205954 12.103668 30 6 0 1.093925 8.652884 10.890234 31 6 0 -0.216178 8.951374 14.359637 32 1 0 4.154095 5.693259 0.375754 33 1 0 5.983892 8.833302 2.413892 34 1 0 0.855410 6.507582 4.707225 35 1 0 -0.445360 10.491053 4.637771 36 1 0 3.761049 8.313021 6.711188 37 1 0 0.503669 4.675703 9.354125 38 1 0 0.298373 5.402901 11.505229 39 1 0 -0.386174 6.376947 13.651034 40 1 0 0.834926 10.268823 12.280717 41 1 0 1.511486 9.282080 10.113496 42 1 0 5.357482 8.124349 4.806929 43 1 0 5.603528 6.368708 4.913125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224074 0.000000 3 F 5.952984 5.301897 0.000000 4 O 2.854458 4.922843 4.232156 0.000000 5 H 3.745774 5.083021 4.341836 0.977998 0.000000 6 N 7.611358 6.978004 4.045155 4.816356 4.107772 7 N 5.597825 5.964070 4.025688 2.744594 1.927277 8 N 5.648843 6.170673 2.986188 2.949435 2.509721 9 N 2.566254 5.587379 5.279357 4.211293 5.163083 10 N 9.354340 11.587352 12.176191 11.763953 12.727066 11 C 6.849800 6.465200 4.486127 4.014447 3.156542 12 C 6.914613 6.771647 3.020715 4.248819 3.758893 13 C 4.686631 6.137306 2.786614 2.416453 2.488877 14 C 3.359291 4.913879 2.986578 1.375415 1.905609 15 C 3.722020 3.690444 2.416081 2.489811 2.934047 16 C 3.610194 2.338424 3.610619 2.803387 3.144946 17 C 4.718643 1.343088 3.998914 4.128310 4.360636 18 C 5.634641 2.403331 3.561582 5.046334 5.314191 19 C 5.836005 3.590959 2.340163 4.873544 5.120600 20 C 5.123135 4.060934 1.350459 3.804175 4.059302 21 C 2.868389 4.870647 3.230865 2.398969 3.204000 22 C 1.742294 5.011693 4.644785 2.913015 3.868950 23 C 1.714274 6.001473 7.035590 4.523172 5.440924 24 C 2.542553 6.113038 6.605211 4.952458 5.915563 25 C 3.989084 7.098300 7.638269 6.409277 7.373845 26 C 4.705120 8.064017 8.986032 7.374996 8.331395 27 C 6.080358 9.112153 10.017940 8.709446 9.670726 28 C 6.766173 9.307383 9.884448 9.180407 10.144522 29 C 6.299507 8.495492 8.683328 8.434126 9.384238 30 C 4.982971 7.361967 7.477387 7.048903 7.998230 31 C 8.197000 10.550347 11.135427 10.608518 11.572083 32 H 7.362776 6.720679 5.450825 4.593377 3.650781 33 H 7.418094 7.265811 2.765436 4.940099 4.603222 34 H 3.020864 2.591360 4.491317 2.425979 2.778335 35 H 6.274946 2.662879 4.490537 6.025568 6.337827 36 H 3.733387 5.616204 3.004848 3.326092 4.055622 37 H 2.445907 6.601692 8.074294 5.293800 6.157402 38 H 4.432405 8.172559 9.342224 7.230556 8.160377 39 H 6.777059 9.925847 11.039210 9.501157 10.452924 40 H 7.123179 8.900141 8.808580 9.049962 9.979017 41 H 4.920202 6.863727 6.539453 6.602160 7.519554 42 H 5.271087 6.507942 2.255724 3.352236 3.524670 43 H 4.699063 6.964013 3.829168 2.596431 2.699481 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175142 6.619208 6.149928 0.000000 10 N 15.668692 14.236188 13.682719 7.618605 0.000000 11 C 1.354978 1.320950 2.090667 7.806650 15.402978 12 C 1.323061 2.200114 1.340256 7.189603 14.597780 13 C 3.609666 2.432575 1.452942 4.916530 12.379625 14 C 4.478740 2.870032 2.437648 3.778854 11.382426 15 C 4.913448 3.728963 3.282259 3.579522 10.929434 16 C 5.530362 4.205586 4.195344 3.980773 11.040883 17 C 6.108851 5.151374 5.125999 4.764308 11.229080 18 C 6.373861 5.821779 5.496603 5.025703 11.067555 19 C 5.639610 5.341333 4.740253 4.988498 11.295424 20 C 4.749665 4.256211 3.530712 4.471233 11.374439 21 C 5.772041 4.328668 3.757657 2.408993 9.955199 22 C 7.079469 5.392770 5.045892 1.301639 8.877444 23 C 9.190758 7.256629 7.183429 2.307229 7.767359 24 C 9.294693 7.566487 7.257185 1.377042 6.865471 25 C 10.620206 8.979689 8.586986 2.459618 5.389694 26 C 11.800616 10.040466 9.745576 3.737149 4.831700 27 C 13.033119 11.342328 10.983102 4.876843 3.509231 28 C 13.203841 11.689791 11.194422 5.074749 2.595180 29 C 12.168895 10.801835 10.209789 4.229916 3.509901 30 C 10.843290 9.428404 8.869432 2.846416 4.832565 31 C 14.561408 13.095689 12.565206 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556625 16.150035 33 H 2.150959 3.228113 2.128696 7.337053 14.521052 34 H 5.849672 4.197035 4.458630 4.079560 11.144151 35 H 7.404755 6.902286 6.580430 5.470599 10.793992 36 H 6.019960 4.874831 4.031712 2.575214 9.733830 37 H 10.052282 8.035299 8.076487 3.350152 7.730070 38 H 11.846854 9.955579 9.788746 4.091097 5.632997 39 H 13.944163 12.180122 11.881835 5.839022 3.491787 40 H 12.482373 11.275158 10.588599 4.862779 3.493092 41 H 10.065196 8.802957 8.150307 2.480573 5.648540 42 H 3.934050 3.307954 2.069108 4.966085 12.169219 43 H 4.155831 2.792437 2.085174 5.146344 12.506324 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536848 0.000000 14 C 4.054939 3.612941 1.517825 0.000000 15 C 4.648317 4.115870 2.694936 1.576181 0.000000 16 C 5.027099 5.030172 3.891593 2.589791 1.477062 17 C 5.737488 5.718884 4.986134 3.826821 2.449090 18 C 6.304462 5.854467 5.307237 4.375573 2.812551 19 C 5.799507 4.950657 4.520049 3.903514 2.440596 20 C 4.869318 3.899442 3.187470 2.689091 1.467799 21 C 5.471861 4.787241 2.599105 1.467585 1.586037 22 C 6.607365 6.172966 3.887437 2.619800 2.679881 23 C 8.505728 8.405340 6.089169 4.793029 4.887761 24 C 8.792852 8.376991 6.049971 4.835028 4.714238 25 C 10.190600 9.648023 7.335088 6.190037 5.939841 26 C 11.280836 10.866049 8.499031 7.333466 7.180810 27 C 12.570754 12.058849 9.709660 8.584823 8.346715 28 C 12.874731 12.167449 9.904969 8.852591 8.465640 29 C 11.940609 11.100745 8.933462 7.939705 7.450630 30 C 10.577309 9.797474 7.604993 6.570286 6.121318 31 C 14.269989 13.503937 11.266847 10.247657 9.819865 32 H 1.080236 3.137226 4.463161 4.871254 5.415316 33 H 3.151148 1.079554 2.875936 4.062146 4.425998 34 H 5.111425 5.455356 4.160072 2.758436 2.217990 35 H 7.357941 6.902317 6.352154 5.383927 3.811582 36 H 5.944018 4.883074 2.756830 2.175855 2.211830 37 H 9.280391 9.329728 7.031201 5.733943 5.865831 38 H 11.216996 10.979247 8.583630 7.387439 7.379616 39 H 13.424738 12.994860 10.614512 9.476345 9.296443 40 H 12.362277 11.380574 9.328255 8.420030 7.829762 41 H 9.898656 8.991816 6.910770 5.949476 5.391890 42 H 4.146413 2.666622 1.086123 2.177527 2.913911 43 H 3.904318 3.175807 1.092841 2.119793 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412487 1.446708 0.000000 19 C 2.781831 2.387771 1.353006 0.000000 20 C 2.439716 2.728370 2.347077 1.338354 0.000000 21 C 2.639224 3.739882 4.070978 3.655345 2.644569 22 C 3.098706 4.144585 4.660779 4.595737 3.858132 23 C 4.749013 5.604995 6.334513 6.635184 6.124402 24 C 4.811388 5.542662 5.966612 6.145828 5.721618 25 C 6.043945 6.588917 6.820166 7.023069 6.761744 26 C 7.161136 7.706990 8.047634 8.346264 8.090299 27 C 8.347426 8.780932 8.986879 9.287724 9.134574 28 C 8.575577 8.889826 8.868612 9.090869 9.046408 29 C 7.677589 7.950214 7.780209 7.900420 7.887803 30 C 6.370715 6.748958 6.679483 6.776585 6.657940 31 C 9.930835 10.168217 10.061432 10.287590 10.318168 32 H 5.552613 6.185652 6.879008 6.532110 5.709952 33 H 5.514289 6.117200 6.007227 4.923569 3.922158 34 H 1.082048 2.112146 3.396917 3.863788 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478094 4.393599 4.389321 3.711931 2.709436 37 H 5.579440 6.380689 7.197279 7.603393 7.135742 38 H 7.264148 7.900888 8.421316 8.772897 8.435983 39 H 9.232937 9.676689 9.953531 10.304668 10.143017 40 H 8.135305 8.303471 7.946576 7.991582 8.076136 41 H 5.778248 6.116172 5.891876 5.864577 5.767079 42 H 4.308439 5.250505 5.277281 4.279112 2.972923 43 H 4.677028 5.874028 6.294267 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.889246 2.423843 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588804 2.539609 1.475930 0.000000 26 C 6.093733 4.721152 3.028612 2.508382 1.400587 27 C 7.279501 5.973868 4.409863 3.779600 2.421906 28 C 7.451409 6.309433 5.209333 4.270314 2.794514 29 C 6.492419 5.521796 4.950469 3.765377 2.422025 30 C 5.132775 4.136955 3.768388 2.486257 1.400036 31 C 8.829587 7.727410 6.620469 5.705550 4.229765 32 H 6.297061 7.320491 9.048922 9.455299 10.881073 33 H 5.004222 6.457179 8.793347 8.604230 9.780475 34 H 2.955115 3.066141 4.302755 4.668325 5.993413 35 H 4.916768 5.316848 6.744193 6.290535 6.954571 36 H 1.085129 2.129934 4.480061 3.913372 4.952061 37 H 4.931858 3.482862 1.080094 2.211294 2.943434 38 H 6.288310 4.840444 2.737648 2.738091 2.162679 39 H 8.220291 6.865253 5.071068 4.653253 3.404501 40 H 6.953430 6.157562 5.889793 4.632796 3.404734 41 H 4.484241 3.744115 4.035084 2.678956 2.147580 42 H 2.758801 4.154203 6.486342 6.218796 7.371947 43 H 3.081953 4.118638 6.094777 6.157268 7.448094 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719962 2.453899 1.435251 2.454241 3.720514 32 H 11.914075 13.229640 13.601022 12.716248 11.343646 33 H 11.051730 12.176295 12.170670 11.035422 9.787374 34 H 6.966137 8.225435 8.627715 7.874516 6.548955 35 H 8.135651 8.954000 8.743199 7.664205 6.696383 36 H 6.254270 7.324227 7.326289 6.256840 4.969254 37 H 2.922793 4.252809 5.282602 5.303610 4.304184 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612762 9.734911 9.782085 8.715213 7.447406 43 H 8.515114 9.743148 10.027343 9.145550 7.828142 31 32 33 34 35 31 C 0.000000 32 H 15.008783 0.000000 33 H 13.459406 4.166778 0.000000 34 H 10.014463 5.505096 6.080270 0.000000 35 H 9.845700 7.895479 7.002075 4.191046 0.000000 36 H 8.644339 6.866976 4.866053 3.964621 5.170760 37 H 6.622287 9.745366 9.771658 5.007312 7.547380 38 H 4.583020 11.782024 11.258116 6.909664 8.579301 39 H 2.675573 14.046869 13.148566 9.030521 9.907991 40 H 2.676266 13.178801 11.221711 8.456071 7.752621 41 H 4.596075 10.709184 8.915588 6.111959 5.939227 42 H 11.090711 5.195541 2.573253 4.784614 6.269200 43 H 11.391915 4.810906 3.530590 4.754609 7.325203 36 37 38 39 40 36 H 0.000000 37 H 5.552092 0.000000 38 H 6.591036 2.279959 0.000000 39 H 8.313201 4.706324 2.453946 0.000000 40 H 6.588400 6.321207 4.956457 4.302970 0.000000 41 H 4.192292 4.776092 4.296114 4.955309 2.475529 42 H 2.492066 7.491972 8.824289 10.689302 8.994987 43 H 3.226161 6.971177 8.516647 10.593755 9.603743 41 42 43 41 H 0.000000 42 H 6.655199 0.000000 43 H 7.230243 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257179 0.0643490 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7251649208 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6910212649 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000030 0.000031 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2644. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1217 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2485. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3260 325. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001485 -0.000000118 -0.000000034 2 9 -0.000000369 -0.000001797 -0.000000054 3 9 -0.000001312 0.000001101 0.000000145 4 8 0.000000978 0.000000489 0.000000000 5 1 0.000001289 0.000000741 -0.000000144 6 7 -0.000000042 0.000002038 0.000000019 7 7 0.000000832 0.000001468 0.000000092 8 7 0.000000130 0.000001772 -0.000000313 9 7 0.000000152 -0.000000206 0.000000027 10 7 -0.000001115 -0.000002006 -0.000000016 11 6 0.000000947 0.000001612 -0.000000101 12 6 0.000000145 0.000002129 0.000000396 13 6 0.000000272 0.000001566 0.000000175 14 6 0.000000891 0.000001604 -0.000000057 15 6 -0.000000471 -0.000000314 0.000000248 16 6 0.000000155 -0.000000630 -0.000000082 17 6 -0.000000286 -0.000000779 0.000000010 18 6 -0.000001355 -0.000000939 0.000000095 19 6 -0.000001551 -0.000000375 0.000000205 20 6 -0.000000739 0.000000789 -0.000000192 21 6 -0.000000322 0.000000454 0.000000082 22 6 0.000000508 0.000000154 -0.000000239 23 6 0.000000963 -0.000000702 0.000000038 24 6 0.000000501 -0.000000647 -0.000000084 25 6 0.000000171 -0.000000937 0.000000007 26 6 0.000000565 -0.000001215 -0.000000010 27 6 0.000000296 -0.000001608 -0.000000180 28 6 -0.000000525 -0.000001415 0.000000057 29 6 -0.000000975 -0.000001089 0.000000047 30 6 -0.000000635 -0.000000726 0.000000014 31 6 -0.000000905 -0.000001562 0.000000092 32 1 0.000001115 0.000001440 -0.000000092 33 1 -0.000000685 0.000002399 0.000000020 34 1 0.000000624 -0.000000631 -0.000000059 35 1 -0.000001621 -0.000001375 0.000000116 36 1 -0.000000409 0.000000990 -0.000000031 37 1 0.000001657 -0.000001108 -0.000000145 38 1 0.000001169 -0.000001286 -0.000000140 39 1 0.000000583 -0.000001793 -0.000000081 40 1 -0.000001571 -0.000000981 0.000000102 41 1 -0.000000992 -0.000000510 0.000000103 42 1 -0.000000247 0.000001906 0.000000041 43 1 0.000000698 0.000002102 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002399 RMS 0.000000908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000070 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= 2.00D-11 DEPred=-2.21D-11 R=-9.07D-01 Trust test=-9.07D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-7.76259202D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37391 0.62609 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 -0.00000 0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 -0.00000 0.00000 -0.00000 2.55200 R5 1.84815 0.00000 -0.00000 0.00000 -0.00000 1.84815 R6 2.59916 0.00000 0.00000 -0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 0.00000 0.00000 -0.00000 0.00000 2.50022 R9 2.55987 -0.00000 -0.00000 0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 -0.00000 -0.00000 0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 -0.00000 0.00000 2.74566 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 0.00000 -0.00000 0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 0.00000 -0.00000 2.86827 R19 2.05247 -0.00000 0.00000 -0.00000 0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 -0.00000 0.00000 -0.00000 2.97855 R22 2.77333 -0.00000 0.00000 -0.00000 0.00000 2.77333 R23 2.79124 -0.00000 0.00000 -0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 -0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 0.00000 -0.00000 2.99718 R26 2.54527 0.00000 -0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 0.00000 -0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 0.00000 -0.00000 2.55681 R30 2.05740 -0.00000 -0.00000 0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 -0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 0.00000 -0.00000 0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 -0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 0.00000 0.00000 -0.00000 0.00000 2.71223 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 -0.00000 0.00000 -0.00000 1.86615 A3 1.79420 0.00000 -0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 -0.00000 0.00000 1.91029 A6 2.09533 0.00000 0.00000 -0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 0.00000 -0.00000 2.27729 A8 1.94944 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 0.00000 0.00000 2.00039 A10 2.15890 0.00000 -0.00000 0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 -0.00000 0.00000 2.14411 A15 1.92440 -0.00000 -0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 -0.00000 0.00000 1.90531 A18 1.96232 0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 -0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 -0.00000 0.00000 2.11434 A25 2.11269 0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02453 0.00000 0.00000 -0.00000 0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 0.00000 -0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 0.00000 -0.00000 -0.00000 -0.00000 2.09335 A31 2.09810 -0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 -0.00000 0.00000 0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 -0.00000 0.00000 2.06090 A39 2.16626 -0.00000 0.00000 -0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 -0.00000 0.00000 2.11885 A41 2.05895 0.00000 0.00000 -0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 -0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 0.00000 -0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 0.00000 0.00000 2.12946 A47 1.92664 0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 -0.00000 0.00000 -0.00000 1.99704 A56 2.07819 0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 -0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 -0.00000 0.00000 -0.00000 0.00000 2.11825 A59 2.08788 0.00000 0.00000 -0.00000 0.00000 2.08788 A60 2.07705 0.00000 -0.00000 0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 -0.00000 0.00000 2.10750 A62 2.10250 -0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 -0.00000 -0.00000 0.00000 -0.00000 2.09702 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 -0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 -0.00000 0.00000 -0.00000 0.00000 3.12291 D5 -0.84932 -0.00000 -0.00001 0.00000 -0.00001 -0.84933 D6 1.68034 0.00000 -0.00001 0.00000 -0.00001 1.68033 D7 2.90253 -0.00000 -0.00001 0.00000 -0.00001 2.90252 D8 -0.00796 0.00000 0.00000 -0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 -0.00000 0.00000 -0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 -0.00000 0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 0.00000 0.00000 -0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 -0.00000 0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 0.00000 0.00000 -3.11981 D19 0.01967 -0.00000 -0.00000 0.00000 -0.00000 0.01967 D20 -0.84169 0.00000 0.00001 -0.00001 0.00000 -0.84168 D21 -2.99534 0.00000 0.00001 -0.00001 0.00000 -2.99534 D22 1.21490 0.00000 0.00001 -0.00001 0.00000 1.21491 D23 2.27159 0.00000 0.00001 -0.00001 0.00001 2.27159 D24 0.11793 0.00000 0.00001 -0.00001 0.00001 0.11794 D25 -1.95501 0.00000 0.00001 -0.00001 0.00000 -1.95501 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13042 D28 -0.00254 0.00000 0.00000 -0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 -0.00000 -0.00000 -0.00000 -3.13483 D30 1.17677 0.00000 0.00001 0.00000 0.00001 1.17677 D31 -1.31006 0.00000 0.00001 0.00000 0.00001 -1.31006 D32 -2.61582 0.00000 0.00000 0.00000 0.00000 -2.61582 D33 -2.99543 0.00000 0.00000 0.00000 0.00001 -2.99542 D34 0.80093 0.00000 0.00000 0.00000 0.00001 0.80093 D35 -0.50483 -0.00000 0.00000 0.00000 0.00000 -0.50483 D36 -0.89807 0.00000 0.00000 0.00000 0.00001 -0.89807 D37 2.89828 0.00000 0.00001 0.00000 0.00001 2.89829 D38 1.59252 -0.00000 0.00000 0.00000 0.00000 1.59253 D39 -0.03306 -0.00000 -0.00000 -0.00000 -0.00000 -0.03307 D40 -2.58384 0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44362 -0.00000 -0.00000 -0.00000 -0.00001 2.44362 D42 -0.10715 0.00000 -0.00000 -0.00000 -0.00000 -0.10716 D43 0.08074 0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39861 0.00000 0.00001 0.00000 0.00001 -2.39860 D46 0.19780 0.00000 0.00000 -0.00000 0.00000 0.19780 D47 -2.87879 0.00000 -0.00000 0.00000 -0.00000 -2.87879 D48 0.27920 0.00000 -0.00000 0.00000 -0.00000 0.27920 D49 -0.25759 -0.00000 -0.00001 0.00000 -0.00000 -0.25760 D50 2.90040 -0.00000 -0.00000 0.00000 -0.00000 2.90040 D51 2.30482 -0.00000 -0.00001 0.00000 -0.00000 2.30481 D52 -0.82037 -0.00000 -0.00001 0.00000 -0.00000 -0.82038 D53 0.02712 0.00000 0.00001 -0.00000 0.00000 0.02712 D54 3.06910 0.00000 0.00001 -0.00000 0.00000 3.06911 D55 -2.54458 0.00000 0.00001 -0.00000 0.00000 -2.54457 D56 0.49741 0.00000 0.00001 -0.00000 0.00000 0.49742 D57 1.18260 0.00000 0.00001 -0.00001 0.00000 1.18260 D58 -2.05860 0.00000 0.00001 -0.00000 0.00000 -2.05860 D59 -0.23422 -0.00000 0.00000 -0.00000 0.00000 -0.23421 D60 -2.57215 -0.00000 0.00000 -0.00000 0.00000 -2.57215 D61 2.28111 -0.00000 0.00000 -0.00000 0.00000 2.28111 D62 -0.05683 -0.00000 -0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 -0.00000 0.00000 3.12939 D64 -0.20668 -0.00000 0.00000 -0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00000 0.00000 2.91833 D67 -2.84725 0.00000 0.00000 -0.00000 0.00000 -2.84725 D68 0.46481 0.00000 0.00000 -0.00000 0.00000 0.46482 D69 0.48524 0.00000 0.00000 -0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 -0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 0.00000 -0.00000 -0.25182 D72 2.70798 0.00000 -0.00000 0.00000 -0.00000 2.70798 D73 2.79025 -0.00000 -0.00000 0.00000 -0.00000 2.79025 D74 -0.24871 -0.00000 -0.00000 0.00000 -0.00000 -0.24871 D75 -0.05476 -0.00000 -0.00002 -0.00000 -0.00003 -0.05479 D76 3.07016 -0.00000 -0.00002 -0.00000 -0.00002 3.07014 D77 1.28105 -0.00000 -0.00002 -0.00000 -0.00003 1.28103 D78 -1.87721 -0.00000 -0.00002 -0.00000 -0.00002 -1.87723 D79 -2.67220 -0.00000 -0.00002 -0.00000 -0.00002 -2.67222 D80 0.45273 -0.00000 -0.00002 -0.00000 -0.00002 0.45271 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13899 D83 -3.12191 -0.00000 -0.00000 -0.00000 -0.00000 -3.12192 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95253 -0.00000 -0.00003 -0.00000 -0.00003 -2.95256 D86 0.18963 -0.00000 -0.00003 -0.00000 -0.00003 0.18960 D87 0.19960 -0.00000 -0.00003 -0.00000 -0.00003 0.19957 D88 -2.94142 -0.00000 -0.00003 -0.00000 -0.00003 -2.94145 D89 -3.13207 0.00000 0.00000 -0.00000 0.00000 -3.13207 D90 0.02179 0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 -0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 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 0.000031 0.000004 NO Predicted change in Energy=-3.071748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721794 5.243769 7.310619 2 9 0 -1.084174 8.017432 3.886573 3 9 0 3.937976 9.708420 4.055868 4 8 0 3.114100 5.633794 4.849461 5 1 0 3.284151 5.418551 3.910722 6 7 0 5.213034 7.482203 0.928342 7 7 0 4.354785 6.046523 2.436339 8 7 0 4.959650 7.083868 3.063291 9 7 0 2.065425 7.505619 8.473206 10 7 0 -0.534340 9.408716 15.377015 11 6 0 4.530804 6.334502 1.159235 12 6 0 5.460289 7.926989 2.149621 13 6 0 4.959977 7.156854 4.514399 14 6 0 3.561062 6.918545 5.052950 15 6 0 2.448738 8.030808 4.953219 16 6 0 1.090565 7.559629 4.614001 17 6 0 0.150184 8.435689 4.211083 18 6 0 0.392178 9.854502 4.357275 19 6 0 1.681683 10.263481 4.334101 20 6 0 2.691147 9.395238 4.469478 21 6 0 3.116195 7.540181 6.305735 22 6 0 2.334975 6.873598 7.367694 23 6 0 1.062587 5.467383 8.877201 24 6 0 1.343711 6.721205 9.345025 25 6 0 0.941886 7.282064 10.649764 26 6 0 0.408168 6.470605 11.658884 27 6 0 0.024726 7.012439 12.875017 28 6 0 0.177403 8.385440 13.100771 29 6 0 0.716133 9.205945 12.103698 30 6 0 1.093973 8.652878 10.890259 31 6 0 -0.216147 8.951369 14.359655 32 1 0 4.154115 5.693264 0.375764 33 1 0 5.983901 8.833312 2.413904 34 1 0 0.855414 6.507562 4.707204 35 1 0 -0.445389 10.491022 4.637733 36 1 0 3.761022 8.313041 6.711184 37 1 0 0.503647 4.675714 9.354118 38 1 0 0.298298 5.402916 11.505203 39 1 0 -0.386230 6.376957 13.651016 40 1 0 0.835020 10.268808 12.280761 41 1 0 1.511562 9.282071 10.113533 42 1 0 5.357475 8.124366 4.806939 43 1 0 5.603530 6.368726 4.913140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224056 0.000000 3 F 5.952980 5.301895 0.000000 4 O 2.854458 4.922844 4.232156 0.000000 5 H 3.745772 5.083014 4.341835 0.977998 0.000000 6 N 7.611360 6.977996 4.045149 4.816359 4.107778 7 N 5.597826 5.964054 4.025679 2.744595 1.927280 8 N 5.648847 6.170668 2.986184 2.949437 2.509725 9 N 2.566253 5.587408 5.279361 4.211291 5.163081 10 N 9.354340 11.587418 12.176199 11.763951 12.727065 11 C 6.849800 6.465184 4.486117 4.014450 3.156547 12 C 6.914616 6.771646 3.020713 4.248822 3.758899 13 C 4.686637 6.137306 2.786615 2.416453 2.488879 14 C 3.359293 4.913880 2.986577 1.375416 1.905610 15 C 3.722011 3.690444 2.416082 2.489809 2.934042 16 C 3.610181 2.338424 3.610618 2.803386 3.144938 17 C 4.718626 1.343088 3.998913 4.128310 4.360630 18 C 5.634623 2.403332 3.561582 5.046334 5.314187 19 C 5.835989 3.590959 2.340164 4.873543 5.120596 20 C 5.123126 4.060934 1.350459 3.804174 4.059299 21 C 2.868389 4.870648 3.230864 2.398968 3.203999 22 C 1.742294 5.011701 4.644785 2.913013 3.868948 23 C 1.714274 6.001475 7.035589 4.523172 5.440923 24 C 2.542552 6.113063 6.605214 4.952457 5.915562 25 C 3.989084 7.098340 7.638274 6.409276 7.373844 26 C 4.705120 8.064030 8.986036 7.374995 8.331393 27 C 6.080358 9.112178 10.017945 8.709445 9.670724 28 C 6.766174 9.307441 9.884456 9.180406 10.144522 29 C 6.299508 8.495576 8.683336 8.434125 9.384239 30 C 4.982971 7.362047 7.477394 7.048902 7.998230 31 C 8.197001 10.550410 11.135434 10.608517 11.572083 32 H 7.362774 6.720656 5.450812 4.593380 3.650785 33 H 7.418098 7.265817 2.765441 4.940103 4.603228 34 H 3.020854 2.591360 4.491316 2.425978 2.778326 35 H 6.274923 2.662880 4.490537 6.025567 6.337821 36 H 3.733391 5.616203 3.004846 3.326092 4.055622 37 H 2.445906 6.601690 8.074293 5.293799 6.157400 38 H 4.432404 8.172543 9.342228 7.230556 8.160375 39 H 6.777058 9.925857 11.039215 9.501156 10.452922 40 H 7.123180 8.900247 8.808589 9.049960 9.979018 41 H 4.920203 6.863832 6.539462 6.602158 7.519556 42 H 5.271093 6.507945 2.255728 3.352236 3.524672 43 H 4.699075 6.964012 3.829169 2.596429 2.699480 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175142 6.619206 6.149926 0.000000 10 N 15.668692 14.236186 13.682714 7.618605 0.000000 11 C 1.354978 1.320950 2.090666 7.806649 15.402979 12 C 1.323061 2.200114 1.340256 7.189602 14.597776 13 C 3.609666 2.432575 1.452942 4.916525 12.379614 14 C 4.478740 2.870029 2.437647 3.778854 11.382425 15 C 4.913444 3.728952 3.282255 3.579534 10.929452 16 C 5.530355 4.205571 4.195339 3.980795 11.040920 17 C 6.108844 5.151359 5.125994 4.764333 11.229131 18 C 6.373855 5.821765 5.496599 5.025723 11.067603 19 C 5.639605 5.341321 4.740249 4.988511 11.295457 20 C 4.749659 4.256200 3.530708 4.471244 11.374459 21 C 5.772040 4.328665 3.757657 2.408992 9.955198 22 C 7.079469 5.392768 5.045892 1.301639 8.877444 23 C 9.190759 7.256629 7.183430 2.307229 7.767360 24 C 9.294693 7.566485 7.257184 1.377042 6.865472 25 C 10.620207 8.979687 8.586983 2.459618 5.389694 26 C 11.800618 10.040466 9.745578 3.737152 4.831700 27 C 13.033121 11.342327 10.983102 4.876845 3.509231 28 C 13.203842 11.689788 11.194417 5.074749 2.595180 29 C 12.168894 10.801831 10.209780 4.229914 3.509901 30 C 10.843289 9.428400 8.869423 2.846413 4.832565 31 C 14.561408 13.095686 12.565201 6.476577 1.159929 32 H 2.151036 2.100246 3.131369 8.556624 16.150039 33 H 2.150959 3.228113 2.128696 7.337053 14.521047 34 H 5.849664 4.197020 4.458624 4.079585 11.144191 35 H 7.404750 6.902273 6.580426 5.470619 10.794049 36 H 6.019957 4.874829 4.031711 2.575209 9.733821 37 H 10.052283 8.035300 8.076489 3.350152 7.730073 38 H 11.846858 9.955582 9.788753 4.091101 5.632997 39 H 13.944165 12.180122 11.881838 5.839025 3.491787 40 H 12.482371 11.275153 10.588586 4.862775 3.493093 41 H 10.065194 8.802953 8.150295 2.480568 5.648540 42 H 3.934050 3.307954 2.069108 4.966080 12.169205 43 H 4.155831 2.792440 2.085174 5.146336 12.506305 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536847 0.000000 14 C 4.054938 3.612941 1.517824 0.000000 15 C 4.648308 4.115870 2.694936 1.576180 0.000000 16 C 5.027085 5.030170 3.891593 2.589792 1.477062 17 C 5.737473 5.718883 4.986134 3.826821 2.449090 18 C 6.304449 5.854468 5.307238 4.375573 2.812551 19 C 5.799495 4.950658 4.520049 3.903512 2.440596 20 C 4.869307 3.899441 3.187470 2.689089 1.467800 21 C 5.471858 4.787241 2.599106 1.467586 1.586037 22 C 6.607364 6.172967 3.887437 2.619800 2.679883 23 C 8.505728 8.405342 6.089171 4.793031 4.887760 24 C 8.792853 8.376991 6.049969 4.835028 4.714245 25 C 10.190600 9.648022 7.335083 6.190037 5.939852 26 C 11.280837 10.866051 8.499034 7.333468 7.180815 27 C 12.570754 12.058850 9.709659 8.584825 8.346723 28 C 12.874732 12.167447 9.904960 8.852590 8.465656 29 C 11.940610 11.100739 8.933445 7.939702 7.450652 30 C 10.577310 9.797468 7.604976 6.570283 6.121340 31 C 14.269990 13.503934 11.266837 10.247655 9.819882 32 H 1.080236 3.137226 4.463161 4.871252 5.415304 33 H 3.151148 1.079553 2.875936 4.062147 4.426004 34 H 5.111411 5.455354 4.160071 2.758438 2.217991 35 H 7.357927 6.902319 6.352154 5.383925 3.811581 36 H 5.944015 4.883073 2.756833 2.175855 2.211829 37 H 9.280392 9.329731 7.031203 5.733945 5.865829 38 H 11.216997 10.979254 8.583641 7.387444 7.379615 39 H 13.424739 12.994864 10.614516 9.476348 9.296448 40 H 12.362278 11.380564 9.328232 8.420025 7.829790 41 H 9.898657 8.991806 6.910746 5.949471 5.391919 42 H 4.146413 2.666621 1.086123 2.177527 2.913915 43 H 3.904320 3.175806 1.092841 2.119793 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781831 2.387770 1.353005 0.000000 20 C 2.439716 2.728369 2.347077 1.338354 0.000000 21 C 2.639227 3.739883 4.070976 3.655342 2.644568 22 C 3.098713 4.144591 4.660781 4.595736 3.858133 23 C 4.749015 5.604995 6.334508 6.635178 6.124400 24 C 4.811406 5.542682 5.966625 6.145836 5.721625 25 C 6.043970 6.588949 6.820193 7.023086 6.761756 26 C 7.161146 7.707000 8.047640 8.346268 8.090305 27 C 8.347443 8.780952 8.986894 9.287735 9.134583 28 C 8.575611 8.889871 8.868652 9.090896 9.046426 29 C 7.677637 7.950280 7.780272 7.900462 7.887827 30 C 6.370763 6.749021 6.679543 6.776625 6.657964 31 C 9.930872 10.168266 10.061477 10.287620 10.318187 32 H 5.552595 6.185631 6.878990 6.532093 5.709937 33 H 5.514293 6.117206 6.007236 4.923578 3.922164 34 H 1.082048 2.112146 3.396917 3.863788 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478096 4.393598 4.389316 3.711925 2.709433 37 H 5.579440 6.380686 7.197271 7.603386 7.135739 38 H 7.264143 7.900876 8.421301 8.772888 8.435982 39 H 9.232945 9.676696 9.953535 10.304670 10.143023 40 H 8.135365 8.303555 7.946659 7.991637 8.076167 41 H 5.778312 6.116259 5.891960 5.864634 5.767112 42 H 4.308442 5.250509 5.277285 4.279116 2.972927 43 H 4.677027 5.874028 6.294268 5.557453 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539610 1.475930 0.000000 26 C 6.093736 4.721154 3.028611 2.508383 1.400587 27 C 7.279503 5.973870 4.409862 3.779600 2.421906 28 C 7.451408 6.309433 5.209334 4.270314 2.794514 29 C 6.492415 5.521795 4.950471 3.765377 2.422025 30 C 5.132771 4.136953 3.768391 2.486258 1.400036 31 C 8.829586 7.727410 6.620470 5.705550 4.229765 32 H 6.297057 7.320489 9.048922 9.455299 10.881074 33 H 5.004225 6.457180 8.793350 8.604231 9.780474 34 H 2.955120 3.066153 4.302763 4.668347 5.993442 35 H 4.916765 5.316848 6.744185 6.290549 6.954600 36 H 1.085129 2.129934 4.480062 3.913369 4.952056 37 H 4.931858 3.482862 1.080094 2.211295 2.943435 38 H 6.288316 4.840448 2.737643 2.738092 2.162679 39 H 8.220294 6.865256 5.071066 4.653253 3.404501 40 H 6.953424 6.157560 5.889796 4.632796 3.404733 41 H 4.484234 3.744112 4.035088 2.678957 2.147580 42 H 2.758803 4.154202 6.486343 6.218793 7.371940 43 H 3.081957 4.118639 6.094781 6.157264 7.448084 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914075 13.229641 13.601024 12.716253 11.343650 33 H 11.051734 12.176297 12.170666 11.035413 9.787366 34 H 6.966151 8.225455 8.627752 7.874566 6.549004 35 H 8.135655 8.954016 8.743247 7.664280 6.696453 36 H 6.254274 7.324228 7.326281 6.256823 4.969236 37 H 2.922789 4.252808 5.282605 5.303615 4.304190 38 H 1.084274 2.131149 3.384657 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392273 2.144589 1.083313 42 H 8.612764 9.734910 9.782073 8.715191 7.447385 43 H 8.515117 9.743146 10.027327 9.145522 7.828116 31 32 33 34 35 31 C 0.000000 32 H 15.008786 0.000000 33 H 13.459402 4.166778 0.000000 34 H 10.014502 5.505078 6.080273 0.000000 35 H 9.845753 7.895460 7.002084 4.191046 0.000000 36 H 8.644331 6.866972 4.866054 3.964625 5.170754 37 H 6.622290 9.745366 9.771661 5.007316 7.547368 38 H 4.583019 11.782022 11.258127 6.909661 8.579280 39 H 2.675573 14.046868 13.148571 9.030532 9.907992 40 H 2.676266 13.178807 11.221697 8.456131 7.752723 41 H 4.596074 10.709190 8.915575 6.112022 5.939327 42 H 11.090698 5.195541 2.573253 4.784616 6.269204 43 H 11.391897 4.810908 3.530587 4.754607 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591048 2.279947 0.000000 39 H 8.313206 4.706319 2.453945 0.000000 40 H 6.588376 6.321214 4.956457 4.302970 0.000000 41 H 4.192263 4.776099 4.296115 4.955309 2.475528 42 H 2.492069 7.491974 8.824302 10.689307 8.994956 43 H 3.226168 6.971182 8.516664 10.593761 9.603705 41 42 43 41 H 0.000000 42 H 6.655168 0.000000 43 H 7.230204 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257173 0.0643488 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7248371406 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6906934890 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000015 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2852. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3327 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2852. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1190 247. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001399 -0.000000263 -0.000000098 2 9 -0.000000166 -0.000001716 0.000000006 3 9 -0.000001485 0.000001040 0.000000179 4 8 0.000001157 0.000000606 -0.000000108 5 1 0.000001261 0.000000803 -0.000000042 6 7 0.000000109 0.000002165 -0.000000264 7 7 0.000001142 0.000001783 0.000000048 8 7 0.000000124 0.000001608 -0.000000236 9 7 -0.000000049 -0.000000082 0.000000068 10 7 -0.000001148 -0.000001963 -0.000000052 11 6 0.000000643 0.000001368 0.000000157 12 6 -0.000000041 0.000002023 0.000000584 13 6 0.000000339 0.000001735 -0.000000151 14 6 0.000000465 0.000000906 -0.000000038 15 6 -0.000000134 0.000000442 -0.000000056 16 6 0.000000069 -0.000000547 -0.000000011 17 6 -0.000000638 -0.000001087 0.000000024 18 6 -0.000001278 -0.000000948 0.000000068 19 6 -0.000001245 -0.000000242 0.000000154 20 6 -0.000000873 0.000000532 -0.000000026 21 6 -0.000000009 0.000000565 0.000000044 22 6 0.000000432 -0.000000014 -0.000000105 23 6 0.000001232 -0.000000663 -0.000000076 24 6 0.000000432 -0.000000625 -0.000000003 25 6 0.000000156 -0.000000842 -0.000000034 26 6 0.000000682 -0.000001193 -0.000000107 27 6 0.000000306 -0.000001659 -0.000000064 28 6 -0.000000515 -0.000001510 -0.000000109 29 6 -0.000000986 -0.000000980 -0.000000129 30 6 -0.000000703 -0.000000860 -0.000000006 31 6 -0.000000945 -0.000001551 0.000000402 32 1 0.000001141 0.000001438 -0.000000141 33 1 -0.000000646 0.000002448 0.000000048 34 1 0.000000625 -0.000000699 -0.000000053 35 1 -0.000001712 -0.000001354 0.000000118 36 1 -0.000000412 0.000000927 0.000000050 37 1 0.000001665 -0.000001066 -0.000000151 38 1 0.000001288 -0.000001296 -0.000000083 39 1 0.000000682 -0.000001778 -0.000000028 40 1 -0.000001690 -0.000000960 0.000000101 41 1 -0.000001080 -0.000000508 0.000000068 42 1 -0.000000296 0.000001916 0.000000068 43 1 0.000000703 0.000002100 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002448 RMS 0.000000909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000426 RMS 0.000000112 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= 2.27D-12 DEPred=-3.07D-11 R=-7.40D-02 Trust test=-7.40D-02 RLast= 9.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-2.85247716D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26392 0.73608 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 0.00000 -0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 0.00000 0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 0.00000 -0.00000 0.00000 1.84815 R6 2.59916 0.00000 -0.00000 0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 -0.00000 0.00000 2.56054 R8 2.50022 0.00000 -0.00000 0.00000 0.00000 2.50022 R9 2.55987 -0.00000 0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 -0.00000 -0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 -0.00000 0.00000 0.00000 2.60223 R15 2.19195 -0.00000 0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 0.00000 -0.00000 0.00000 0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 -0.00000 0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 -0.00000 -0.00000 0.00000 0.00000 2.05248 R20 2.06517 -0.00000 0.00000 -0.00000 0.00000 2.06517 R21 2.97855 0.00000 0.00000 -0.00000 -0.00000 2.97855 R22 2.77333 0.00000 -0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 -0.00000 0.00000 0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 -0.00000 0.00000 0.00000 2.73388 R29 2.55681 0.00000 0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 0.00000 0.00000 -0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 0.00000 0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 -0.00000 -0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 -0.00000 0.00000 -0.00000 0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 -0.00000 0.00000 0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 -0.00000 0.00000 0.00000 2.71223 R45 2.61922 0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 -0.00000 0.00000 0.00000 2.04856 R47 2.04716 -0.00000 0.00000 -0.00000 0.00000 2.04716 A1 1.55417 0.00000 -0.00000 0.00000 -0.00000 1.55417 A2 1.86615 -0.00000 0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 -0.00000 0.00000 1.79365 A5 1.91029 0.00000 -0.00000 0.00000 0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 0.00000 -0.00000 -0.00000 2.27729 A8 1.94944 -0.00000 -0.00000 0.00000 -0.00000 1.94944 A9 2.00039 -0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 -0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 -0.00000 0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 -0.00000 0.00000 0.00000 2.14411 A15 1.92439 -0.00000 0.00000 -0.00000 0.00000 1.92440 A16 1.89002 0.00000 0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 -0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 -0.00000 0.00000 0.00000 1.87555 A20 1.90564 -0.00000 -0.00000 0.00000 -0.00000 1.90564 A21 1.97542 -0.00000 0.00000 -0.00000 0.00000 1.97542 A22 2.00475 0.00000 0.00000 0.00000 0.00000 2.00475 A23 2.00804 -0.00000 0.00000 -0.00000 0.00000 2.00804 A24 2.11434 -0.00000 -0.00000 0.00000 -0.00000 2.11434 A25 2.11269 0.00000 -0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 -0.00000 0.00000 0.00000 2.02454 A27 2.16552 -0.00000 0.00000 -0.00000 0.00000 2.16552 A28 1.95272 0.00000 0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A30 2.09335 0.00000 0.00000 0.00000 0.00000 2.09336 A31 2.09809 -0.00000 0.00000 0.00000 0.00000 2.09810 A32 2.08312 0.00000 -0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 0.00000 -0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 -0.00000 0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 -0.00000 0.00000 0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 0.00000 0.00000 2.16626 A40 2.11885 -0.00000 -0.00000 0.00000 0.00000 2.11886 A41 2.05895 -0.00000 -0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 -0.00000 0.00000 0.00000 2.11175 A43 2.10810 0.00000 0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 -0.00000 0.00000 2.02696 A46 2.12946 0.00000 -0.00000 0.00000 -0.00000 2.12945 A47 1.92664 -0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 -0.00000 0.00000 -0.00000 0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 0.00000 0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 -0.00000 0.00000 -0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 0.00000 -0.00000 2.24898 A55 1.99704 0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 0.00000 -0.00000 0.00000 0.00000 2.08788 A60 2.07705 0.00000 0.00000 0.00000 0.00000 2.07705 A61 2.10750 0.00000 -0.00000 0.00000 -0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 -0.00000 0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 0.00000 -0.00000 0.00000 -0.00000 2.09245 A69 2.09371 0.00000 0.00000 -0.00000 0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 0.00000 -0.00000 2.08846 A71 2.09532 -0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 -0.00000 0.00000 2.09940 A73 2.10770 0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 -0.00000 0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 0.00000 -0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 0.00000 -0.00000 0.00667 D2 3.13245 -0.00000 -0.00000 0.00000 -0.00000 3.13245 D3 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00769 D4 3.12291 0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84933 0.00000 0.00000 -0.00001 -0.00001 -0.84933 D6 1.68033 -0.00000 0.00000 -0.00001 -0.00000 1.68033 D7 2.90252 -0.00000 0.00001 -0.00001 -0.00000 2.90252 D8 -0.00796 0.00000 -0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 0.00000 0.00000 3.13446 D10 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 -0.00000 0.00000 0.00000 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 -0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 -0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 -0.00000 0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 0.00000 -0.00001 -0.00001 0.01966 D20 -0.84168 0.00000 -0.00000 0.00002 0.00001 -0.84167 D21 -2.99534 0.00000 -0.00000 0.00002 0.00001 -2.99532 D22 1.21491 0.00000 -0.00000 0.00002 0.00001 1.21492 D23 2.27159 0.00000 -0.00000 0.00002 0.00002 2.27161 D24 0.11794 0.00000 -0.00000 0.00002 0.00002 0.11795 D25 -1.95501 -0.00000 -0.00000 0.00002 0.00002 -1.95499 D26 -0.00365 0.00000 0.00000 -0.00000 0.00000 -0.00365 D27 -3.13042 0.00000 0.00000 -0.00000 0.00000 -3.13042 D28 -0.00254 0.00000 -0.00000 0.00000 0.00000 -0.00254 D29 -3.13483 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17677 0.00000 -0.00000 0.00000 -0.00000 1.17677 D31 -1.31006 0.00000 -0.00001 0.00000 -0.00000 -1.31006 D32 -2.61582 0.00000 -0.00000 0.00000 -0.00000 -2.61582 D33 -2.99542 0.00000 -0.00000 0.00000 -0.00000 -2.99542 D34 0.80093 -0.00000 -0.00000 0.00000 -0.00000 0.80093 D35 -0.50483 0.00000 -0.00000 0.00000 -0.00000 -0.50483 D36 -0.89807 0.00000 -0.00000 0.00000 -0.00000 -0.89807 D37 2.89829 0.00000 -0.00001 0.00000 -0.00000 2.89828 D38 1.59253 0.00000 -0.00000 0.00000 -0.00000 1.59253 D39 -0.03307 -0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 -0.00000 0.00000 0.00000 0.00000 -2.58384 D41 2.44362 -0.00000 0.00000 0.00000 0.00001 2.44362 D42 -0.10716 -0.00000 0.00000 0.00000 0.00001 -0.10715 D43 0.08074 0.00000 -0.00000 -0.00000 -0.00000 0.08074 D44 2.67714 0.00000 -0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 0.00000 -0.00000 -2.39860 D46 0.19780 0.00000 -0.00000 0.00000 -0.00000 0.19780 D47 -2.87879 -0.00000 0.00000 -0.00001 -0.00000 -2.87880 D48 0.27920 0.00000 0.00000 -0.00000 -0.00000 0.27920 D49 -0.25760 -0.00000 0.00000 -0.00001 -0.00000 -0.25760 D50 2.90040 0.00000 0.00000 -0.00000 -0.00000 2.90040 D51 2.30481 -0.00000 0.00000 -0.00001 -0.00000 2.30481 D52 -0.82038 -0.00000 0.00000 -0.00001 -0.00000 -0.82038 D53 0.02712 0.00000 -0.00000 0.00001 0.00001 0.02713 D54 3.06911 0.00000 -0.00000 0.00001 0.00000 3.06911 D55 -2.54457 0.00000 -0.00000 0.00001 0.00001 -2.54456 D56 0.49742 0.00000 -0.00000 0.00001 0.00000 0.49742 D57 1.18260 0.00000 -0.00000 0.00001 0.00001 1.18261 D58 -2.05860 0.00000 -0.00000 0.00001 0.00001 -2.05859 D59 -0.23421 0.00000 -0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 0.00000 -0.00000 0.00000 0.00000 -2.57215 D61 2.28111 0.00000 -0.00000 0.00000 0.00000 2.28111 D62 -0.05683 0.00000 0.00000 0.00000 0.00000 -0.05682 D63 3.12939 0.00000 -0.00000 0.00000 0.00000 3.12939 D64 -0.20668 0.00000 -0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 -0.00000 -0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 0.00000 -0.00000 -0.00000 -0.00000 2.91833 D67 -2.84725 0.00000 -0.00000 0.00000 0.00000 -2.84724 D68 0.46482 0.00000 -0.00000 0.00000 0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 0.00000 0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 0.00000 -0.00000 -0.00000 2.70798 D73 2.79025 0.00000 0.00000 -0.00001 -0.00001 2.79024 D74 -0.24871 0.00000 0.00000 -0.00000 -0.00000 -0.24871 D75 -0.05479 0.00000 0.00002 0.00000 0.00002 -0.05476 D76 3.07014 0.00000 0.00002 0.00000 0.00002 3.07016 D77 1.28103 0.00000 0.00002 0.00000 0.00002 1.28104 D78 -1.87723 0.00000 0.00002 0.00000 0.00002 -1.87721 D79 -2.67222 0.00000 0.00002 0.00000 0.00002 -2.67220 D80 0.45271 0.00000 0.00002 0.00000 0.00002 0.45272 D81 0.00751 -0.00000 -0.00000 -0.00000 -0.00000 0.00751 D82 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D83 -3.12192 0.00000 0.00000 -0.00000 0.00000 -3.12191 D84 0.00956 0.00000 0.00000 -0.00000 0.00000 0.00956 D85 -2.95256 0.00000 0.00002 -0.00001 0.00002 -2.95255 D86 0.18960 0.00000 0.00002 -0.00000 0.00002 0.18962 D87 0.19957 0.00000 0.00002 -0.00000 0.00002 0.19959 D88 -2.94145 0.00000 0.00002 -0.00000 0.00002 -2.94143 D89 -3.13207 0.00000 -0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 -0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 -0.00000 0.00000 -3.12037 D93 3.13406 -0.00000 0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 -0.00000 0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 -0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 0.00000 0.00000 -0.00167 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 -0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-6.057567D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721824 5.243756 7.310628 2 9 0 -1.084177 8.017459 3.886625 3 9 0 3.937985 9.708411 4.055854 4 8 0 3.114096 5.633790 4.849455 5 1 0 3.284136 5.418553 3.910712 6 7 0 5.213030 7.482199 0.928331 7 7 0 4.354758 6.046530 2.436326 8 7 0 4.959643 7.083863 3.063279 9 7 0 2.065436 7.505615 8.473205 10 7 0 -0.534390 9.408729 15.376988 11 6 0 4.530779 6.334510 1.159222 12 6 0 5.460298 7.926976 2.149610 13 6 0 4.959979 7.156844 4.514387 14 6 0 3.561066 6.918538 5.052946 15 6 0 2.448748 8.030809 4.953229 16 6 0 1.090568 7.559639 4.614024 17 6 0 0.150187 8.435706 4.211122 18 6 0 0.392193 9.854518 4.357317 19 6 0 1.681700 10.263486 4.334127 20 6 0 2.691161 9.395238 4.469487 21 6 0 3.116213 7.540172 6.305737 22 6 0 2.334993 6.873589 7.367698 23 6 0 1.062612 5.467372 8.877208 24 6 0 1.343725 6.721199 9.345026 25 6 0 0.941888 7.282062 10.649759 26 6 0 0.408193 6.470600 11.658889 27 6 0 0.024738 7.012438 12.875016 28 6 0 0.177380 8.385446 13.100755 29 6 0 0.716087 9.205953 12.103673 30 6 0 1.093941 8.652883 10.890239 31 6 0 -0.216185 8.951378 14.359633 32 1 0 4.154075 5.693282 0.375749 33 1 0 5.983927 8.833288 2.413895 34 1 0 0.855412 6.507573 4.707225 35 1 0 -0.445366 10.491041 4.637791 36 1 0 3.761048 8.313026 6.711185 37 1 0 0.503675 4.675703 9.354127 38 1 0 0.298351 5.402906 11.505220 39 1 0 -0.386202 6.376954 13.651023 40 1 0 0.834948 10.268821 12.280724 41 1 0 1.511514 9.282077 10.113506 42 1 0 5.357482 8.124353 4.806927 43 1 0 5.603531 6.368711 4.913122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224066 0.000000 3 F 5.952987 5.301893 0.000000 4 O 2.854456 4.922847 4.232154 0.000000 5 H 3.745771 5.083016 4.341827 0.977998 0.000000 6 N 7.611364 6.978024 4.045140 4.816363 4.107781 7 N 5.597822 5.964054 4.025660 2.744593 1.927278 8 N 5.648844 6.170678 2.986176 2.949437 2.509725 9 N 2.566253 5.587376 5.279369 4.211292 5.163081 10 N 9.354339 11.587336 12.176208 11.763952 12.727063 11 C 6.849801 6.465197 4.486099 4.014451 3.156548 12 C 6.914619 6.771673 3.020714 4.248826 3.758902 13 C 4.686631 6.137309 2.786614 2.416453 2.488880 14 C 3.359291 4.913880 2.986578 1.375416 1.905609 15 C 3.722017 3.690445 2.416082 2.489810 2.934040 16 C 3.610189 2.338424 3.610617 2.803388 3.144938 17 C 4.718636 1.343088 3.998912 4.128312 4.360630 18 C 5.634632 2.403332 3.561582 5.046335 5.314186 19 C 5.835996 3.590957 2.340164 4.873541 5.120592 20 C 5.123133 4.060934 1.350458 3.804174 4.059295 21 C 2.868388 4.870645 3.230873 2.398969 3.203999 22 C 1.742294 5.011690 4.644793 2.913014 3.868948 23 C 1.714274 6.001463 7.035597 4.523170 5.440922 24 C 2.542552 6.113031 6.605222 4.952457 5.915560 25 C 3.989084 7.098291 7.638282 6.409276 7.373842 26 C 4.705119 8.063996 8.986044 7.374995 8.331393 27 C 6.080358 9.112131 10.017953 8.709445 9.670723 28 C 6.766173 9.307370 9.884464 9.180407 10.144520 29 C 6.299507 8.495490 8.683344 8.434125 9.384236 30 C 4.982971 7.361968 7.477402 7.048902 7.998227 31 C 8.197000 10.550333 11.135443 10.608518 11.572081 32 H 7.362775 6.720665 5.450792 4.593380 3.650785 33 H 7.418103 7.265852 2.765456 4.940108 4.603232 34 H 3.020862 2.591360 4.491314 2.425980 2.778326 35 H 6.274932 2.662882 4.490537 6.025567 6.337821 36 H 3.733388 5.616201 3.004861 3.326092 4.055622 37 H 2.445907 6.601681 8.074300 5.293798 6.157398 38 H 4.432404 8.172531 9.342235 7.230556 8.160375 39 H 6.777058 9.925820 11.039224 9.501156 10.452922 40 H 7.123179 8.900145 8.808597 9.049961 9.979014 41 H 4.920202 6.863739 6.539470 6.602158 7.519552 42 H 5.271087 6.507946 2.255731 3.352236 3.524673 43 H 4.699064 6.964015 3.829170 2.596429 2.699485 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175147 6.619202 6.149928 0.000000 10 N 15.668697 14.236183 13.682721 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402975 12 C 1.323061 2.200114 1.340256 7.189610 14.597788 13 C 3.609666 2.432576 1.452942 4.916530 12.379628 14 C 4.478744 2.870025 2.437647 3.778855 11.382428 15 C 4.913453 3.728945 3.282257 3.579524 10.929435 16 C 5.530372 4.205568 4.195344 3.980775 11.040880 17 C 6.108868 5.151357 5.126001 4.764305 11.229069 18 C 6.373877 5.821761 5.496605 5.025696 11.067540 19 C 5.639618 5.341311 4.740250 4.988494 11.295417 20 C 4.749666 4.256189 3.530706 4.471238 11.374443 21 C 5.772044 4.328661 3.757657 2.408993 9.955200 22 C 7.079474 5.392765 5.045892 1.301639 8.877445 23 C 9.190763 7.256625 7.183429 2.307229 7.767359 24 C 9.294697 7.566482 7.257185 1.377042 6.865471 25 C 10.620211 8.979683 8.586986 2.459618 5.389694 26 C 11.800622 10.040463 9.745579 3.737150 4.831700 27 C 13.033124 11.342324 10.983104 4.876844 3.509231 28 C 13.203846 11.689785 11.194423 5.074749 2.595180 29 C 12.168898 10.801827 10.209787 4.229916 3.509902 30 C 10.843293 9.428396 8.869430 2.846415 4.832565 31 C 14.561413 13.095683 12.565207 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556621 16.150029 33 H 2.150959 3.228113 2.128696 7.337065 14.521067 34 H 5.849681 4.197019 4.458630 4.079565 11.144151 35 H 7.404773 6.902269 6.580432 5.470585 10.793965 36 H 6.019961 4.874825 4.031711 2.575214 9.733833 37 H 10.052287 8.035296 8.076488 3.350152 7.730070 38 H 11.846861 9.955578 9.788750 4.091098 5.632997 39 H 13.944169 12.180120 11.881839 5.839024 3.491787 40 H 12.482375 11.275149 10.588596 4.862778 3.493093 41 H 10.065198 8.802948 8.150303 2.480571 5.648541 42 H 3.934049 3.307953 2.069108 4.966085 12.169222 43 H 4.155828 2.792446 2.085175 5.146344 12.506330 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536847 0.000000 14 C 4.054937 3.612947 1.517824 0.000000 15 C 4.648308 4.115882 2.694935 1.576179 0.000000 16 C 5.027091 5.030189 3.891594 2.589792 1.477063 17 C 5.737482 5.718908 4.986136 3.826821 2.449091 18 C 6.304456 5.854492 5.307239 4.375572 2.812552 19 C 5.799494 4.950676 4.520048 3.903511 2.440594 20 C 4.869302 3.899454 3.187469 2.689089 1.467800 21 C 5.471858 4.787247 2.599105 1.467586 1.586036 22 C 6.607364 6.172973 3.887437 2.619800 2.679881 23 C 8.505728 8.405347 6.089169 4.793030 4.887759 24 C 8.792851 8.376997 6.049971 4.835028 4.714238 25 C 10.190598 9.648030 7.335089 6.190038 5.939841 26 C 11.280836 10.866056 8.499035 7.333468 7.180808 27 C 12.570753 12.058857 9.709664 8.584825 8.346713 28 C 12.874729 12.167456 9.904971 8.852592 8.465641 29 C 11.940605 11.100751 8.933461 7.939705 7.450633 30 C 10.577306 9.797480 7.604990 6.570285 6.121321 31 C 14.269987 13.503945 11.266850 10.247658 9.819866 32 H 1.080236 3.137226 4.463162 4.871251 5.415301 33 H 3.151148 1.079554 2.875935 4.062156 4.426022 34 H 5.111418 5.455371 4.160072 2.758438 2.217991 35 H 7.357936 6.902343 6.352154 5.383924 3.811580 36 H 5.944014 4.883078 2.756831 2.175855 2.211829 37 H 9.280392 9.329734 7.031201 5.733944 5.865829 38 H 11.216997 10.979256 8.583637 7.387442 7.379612 39 H 13.424738 12.994869 10.614518 9.476348 9.296440 40 H 12.362273 11.380579 9.328252 8.420029 7.829767 41 H 9.898652 8.991820 6.910764 5.949475 5.391896 42 H 4.146412 2.666620 1.086123 2.177527 2.913912 43 H 3.904322 3.175799 1.092841 2.119793 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781829 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338353 0.000000 21 C 2.639224 3.739879 4.070972 3.655340 2.644570 22 C 3.098706 4.144582 4.660772 4.595731 3.858133 23 C 4.749010 5.604987 6.334502 6.635176 6.124402 24 C 4.811388 5.542656 5.966602 6.145822 5.721621 25 C 6.043944 6.588910 6.820155 7.023063 6.761748 26 C 7.161129 7.706974 8.047615 8.346253 8.090300 27 C 8.347420 8.780916 8.986859 9.287713 9.134575 28 C 8.575575 8.889817 8.868598 9.090863 9.046412 29 C 7.677593 7.950212 7.780203 7.900419 7.887809 30 C 6.370720 6.748958 6.679479 6.776585 6.657947 31 C 9.930833 10.168206 10.061417 10.287583 10.318172 32 H 5.552597 6.185636 6.878992 6.532087 5.709929 33 H 5.514318 6.117239 6.007270 4.923608 3.922187 34 H 1.082048 2.112146 3.396917 3.863786 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326698 36 H 3.478094 4.393596 4.389314 3.711925 2.709437 37 H 5.579436 6.380680 7.197267 7.603385 7.135742 38 H 7.264137 7.900866 8.421292 8.772882 8.435982 39 H 9.232927 9.676668 9.953507 10.304654 10.143017 40 H 8.135312 8.303474 7.946575 7.991584 8.076144 41 H 5.778260 6.116182 5.891882 5.864584 5.767089 42 H 4.308441 5.250509 5.277283 4.279113 2.972925 43 H 4.677029 5.874030 6.294268 5.557451 4.223573 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889247 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093734 4.721153 3.028611 2.508382 1.400587 27 C 7.279502 5.973869 4.409862 3.779600 2.421906 28 C 7.451410 6.309434 5.209333 4.270314 2.794514 29 C 6.492418 5.521796 4.950469 3.765377 2.422025 30 C 5.132774 4.136954 3.768389 2.486257 1.400036 31 C 8.829588 7.727411 6.620469 5.705550 4.229765 32 H 6.297056 7.320487 9.048921 9.455296 10.881069 33 H 5.004234 6.457190 8.793357 8.604241 9.780486 34 H 2.955117 3.066145 4.302755 4.668328 5.993415 35 H 4.916758 5.316836 6.744175 6.290518 6.954551 36 H 1.085129 2.129934 4.480062 3.913372 4.952062 37 H 4.931858 3.482863 1.080094 2.211294 2.943434 38 H 6.288313 4.840445 2.737645 2.738091 2.162679 39 H 8.220293 6.865255 5.071066 4.653252 3.404501 40 H 6.953429 6.157561 5.889794 4.632796 3.404734 41 H 4.484239 3.744114 4.035086 2.678957 2.147580 42 H 2.758801 4.154202 6.486342 6.218796 7.371947 43 H 3.081955 4.118638 6.094779 6.157270 7.448096 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914072 13.229636 13.601016 12.716242 11.343640 33 H 11.051743 12.176308 12.170683 11.035434 9.787385 34 H 6.966133 8.225431 8.627716 7.874522 6.548963 35 H 8.135621 8.953969 8.743175 7.664190 6.696372 36 H 6.254274 7.324231 7.326290 6.256838 4.969251 37 H 2.922791 4.252808 5.282603 5.303611 4.304186 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612766 9.734915 9.782086 8.715210 7.447403 43 H 8.515121 9.743155 10.027346 9.145549 7.828140 31 32 33 34 35 31 C 0.000000 32 H 15.008777 0.000000 33 H 13.459420 4.166778 0.000000 34 H 10.014464 5.505082 6.080294 0.000000 35 H 9.845674 7.895465 7.002119 4.191046 0.000000 36 H 8.644341 6.866970 4.866062 3.964623 5.170748 37 H 6.622288 9.745366 9.771668 5.007311 7.547361 38 H 4.583020 11.782022 11.258130 6.909655 8.579266 39 H 2.675573 14.046865 13.148580 9.030514 9.907954 40 H 2.676266 13.178793 11.221722 8.456080 7.752613 41 H 4.596075 10.709178 8.915598 6.111973 5.939227 42 H 11.090713 5.195540 2.573252 4.784616 6.269200 43 H 11.391920 4.810912 3.530577 4.754609 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591043 2.279953 0.000000 39 H 8.313207 4.706321 2.453946 0.000000 40 H 6.588396 6.321209 4.956457 4.302970 0.000000 41 H 4.192285 4.776095 4.296114 4.955309 2.475528 42 H 2.492067 7.491972 8.824296 10.689309 8.994982 43 H 3.226164 6.971179 8.516659 10.593766 9.603739 41 42 43 41 H 0.000000 42 H 6.655191 0.000000 43 H 7.230235 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257183 0.0643489 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7255323348 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6913886681 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000007 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2686. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3327 1225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1797 1306. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001383 -0.000000274 -0.000000070 2 9 -0.000000281 -0.000001766 -0.000000040 3 9 -0.000001093 0.000001208 0.000000127 4 8 0.000001060 0.000000554 -0.000000078 5 1 0.000001263 0.000000723 -0.000000134 6 7 0.000000255 0.000001903 0.000000012 7 7 0.000000870 0.000001511 -0.000000044 8 7 0.000000552 0.000001756 0.000000036 9 7 0.000000028 -0.000000130 -0.000000034 10 7 -0.000001112 -0.000001946 0.000000061 11 6 0.000000754 0.000001657 -0.000000157 12 6 -0.000000419 0.000002245 0.000000052 13 6 0.000000333 0.000001629 0.000000064 14 6 0.000000609 0.000001304 0.000000122 15 6 -0.000000486 -0.000000080 -0.000000151 16 6 0.000000141 -0.000000490 0.000000007 17 6 -0.000000342 -0.000000881 0.000000052 18 6 -0.000001394 -0.000001074 0.000000115 19 6 -0.000001522 0.000000064 0.000000089 20 6 -0.000001046 0.000000264 0.000000155 21 6 0.000000044 0.000000489 0.000000127 22 6 0.000000399 0.000000141 -0.000000096 23 6 0.000001038 -0.000000746 -0.000000137 24 6 0.000000626 -0.000000564 -0.000000047 25 6 0.000000112 -0.000000910 -0.000000001 26 6 0.000000524 -0.000001244 -0.000000042 27 6 0.000000247 -0.000001596 -0.000000081 28 6 -0.000000493 -0.000001416 -0.000000010 29 6 -0.000000952 -0.000001024 0.000000027 30 6 -0.000000615 -0.000000732 0.000000065 31 6 -0.000000910 -0.000001674 0.000000044 32 1 0.000001190 0.000001442 -0.000000039 33 1 -0.000000681 0.000002374 0.000000090 34 1 0.000000653 -0.000000601 -0.000000060 35 1 -0.000001616 -0.000001411 0.000000065 36 1 -0.000000457 0.000000956 -0.000000008 37 1 0.000001671 -0.000001076 -0.000000150 38 1 0.000001198 -0.000001251 -0.000000106 39 1 0.000000618 -0.000001773 -0.000000086 40 1 -0.000001574 -0.000001016 0.000000110 41 1 -0.000001000 -0.000000522 0.000000093 42 1 -0.000000266 0.000001894 0.000000060 43 1 0.000000689 0.000002083 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002374 RMS 0.000000901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000051 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= -6.37D-12 DEPred=-6.06D-11 R= 1.05D-01 Trust test= 1.05D-01 RLast= 7.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-5.52286145D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70871 0.29129 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 -0.00000 0.00000 0.00000 3.29246 R2 3.23951 0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 -0.00000 0.00000 0.00000 2.53807 R4 2.55200 0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 0.00000 -0.00000 0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 -0.00000 0.00000 0.00000 2.50022 R9 2.55987 0.00000 0.00000 -0.00000 0.00000 2.55987 R10 2.49623 0.00000 0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 0.00000 0.00000 -0.00000 0.00000 2.53272 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 0.00000 -0.00000 0.00000 2.19195 R16 2.04135 -0.00000 -0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 0.00000 0.00000 0.00000 2.97855 R22 2.77334 -0.00000 -0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 -0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 -0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 -0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 -0.00000 0.00000 0.00000 0.00000 2.05740 R31 2.52912 0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 0.00000 -0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 -0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 -0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 -0.00000 0.00000 0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 -0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27729 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 0.00000 0.00000 -0.00000 0.00000 1.94944 A9 2.00039 -0.00000 0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 -0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 -0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92440 0.00000 -0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 -0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 0.00000 -0.00000 0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 -0.00000 -0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 -0.00000 0.00000 0.00000 0.00000 2.11269 A26 2.02454 0.00000 -0.00000 -0.00000 -0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 0.00000 0.00000 2.16552 A28 1.95272 -0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A31 2.09810 0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 -0.00000 -0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 -0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 -0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 0.00000 -0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 -0.00000 0.00000 2.12945 A47 1.92664 0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 -0.00000 -0.00000 0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 0.00000 0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 0.00000 -0.00000 0.00000 -0.00000 2.10238 A54 2.24898 0.00000 0.00000 -0.00000 0.00000 2.24898 A55 1.99704 0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 -0.00000 -0.00000 0.00000 -0.00000 2.07819 A57 2.20792 0.00000 0.00000 -0.00000 0.00000 2.20792 A58 2.11825 0.00000 0.00000 -0.00000 0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 0.00000 -0.00000 0.00000 0.00000 2.07705 A61 2.10750 -0.00000 0.00000 -0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 -0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 -0.00000 0.00000 0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09702 0.00000 0.00000 0.00000 0.00000 2.09702 A68 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 0.00000 -0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00667 0.00000 0.00000 -0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 -0.00000 -0.00000 3.13245 D3 -0.00769 -0.00000 -0.00000 -0.00000 -0.00000 -0.00769 D4 3.12291 0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84933 -0.00000 0.00000 0.00000 0.00000 -0.84933 D6 1.68033 0.00000 0.00000 0.00000 0.00000 1.68033 D7 2.90252 0.00000 0.00000 0.00000 0.00000 2.90252 D8 -0.00796 -0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 -0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D13 3.11802 0.00000 -0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 -0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01966 0.00000 0.00000 0.00000 0.00000 0.01967 D20 -0.84167 -0.00000 -0.00000 -0.00001 -0.00001 -0.84168 D21 -2.99532 -0.00000 -0.00000 -0.00001 -0.00001 -2.99533 D22 1.21492 -0.00000 -0.00000 -0.00001 -0.00001 1.21491 D23 2.27161 -0.00000 -0.00001 -0.00001 -0.00001 2.27160 D24 0.11795 -0.00000 -0.00001 -0.00001 -0.00001 0.11794 D25 -1.95499 -0.00000 -0.00001 -0.00001 -0.00001 -1.95500 D26 -0.00365 -0.00000 -0.00000 0.00000 0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 0.00000 0.00000 -3.13042 D28 -0.00254 -0.00000 -0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 -0.00000 -0.00000 -3.13482 D30 1.17677 0.00000 0.00000 -0.00000 -0.00000 1.17677 D31 -1.31006 0.00000 0.00000 0.00000 0.00000 -1.31006 D32 -2.61582 -0.00000 0.00000 0.00000 0.00000 -2.61582 D33 -2.99542 -0.00000 0.00000 0.00000 0.00000 -2.99542 D34 0.80093 0.00000 0.00000 0.00000 0.00000 0.80093 D35 -0.50483 -0.00000 0.00000 0.00000 0.00000 -0.50483 D36 -0.89807 -0.00000 0.00000 -0.00000 0.00000 -0.89807 D37 2.89828 0.00000 0.00000 0.00000 0.00000 2.89829 D38 1.59253 -0.00000 0.00000 0.00000 0.00000 1.59253 D39 -0.03306 -0.00000 -0.00000 0.00000 -0.00000 -0.03306 D40 -2.58384 -0.00000 -0.00000 -0.00000 -0.00000 -2.58384 D41 2.44362 0.00000 -0.00000 -0.00000 -0.00000 2.44362 D42 -0.10715 -0.00000 -0.00000 -0.00000 -0.00000 -0.10715 D43 0.08074 -0.00000 0.00000 0.00000 0.00000 0.08074 D44 2.67714 0.00000 0.00000 0.00000 0.00000 2.67714 D45 -2.39860 -0.00000 0.00000 -0.00000 0.00000 -2.39860 D46 0.19780 0.00000 0.00000 0.00000 0.00000 0.19780 D47 -2.87880 0.00000 0.00000 0.00000 0.00000 -2.87880 D48 0.27920 0.00000 0.00000 0.00000 0.00000 0.27920 D49 -0.25760 0.00000 0.00000 0.00000 0.00000 -0.25760 D50 2.90040 0.00000 0.00000 0.00000 0.00000 2.90040 D51 2.30481 -0.00000 0.00000 0.00000 0.00000 2.30481 D52 -0.82038 -0.00000 0.00000 0.00000 0.00000 -0.82038 D53 0.02713 0.00000 -0.00000 -0.00000 -0.00001 0.02712 D54 3.06911 0.00000 -0.00000 -0.00000 -0.00000 3.06911 D55 -2.54456 -0.00000 -0.00000 -0.00001 -0.00001 -2.54457 D56 0.49742 -0.00000 -0.00000 -0.00000 -0.00001 0.49742 D57 1.18261 -0.00000 -0.00000 -0.00001 -0.00001 1.18260 D58 -2.05859 -0.00000 -0.00000 -0.00000 -0.00001 -2.05860 D59 -0.23421 -0.00000 -0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57215 -0.00000 -0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 -0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05682 -0.00000 -0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 -0.00000 -0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 -0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 -0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84724 0.00000 -0.00000 -0.00000 -0.00000 -2.84725 D68 0.46482 -0.00000 -0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 0.00000 -0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 0.00000 0.00000 2.70798 D73 2.79024 0.00000 0.00000 0.00000 0.00001 2.79025 D74 -0.24871 0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05476 -0.00000 -0.00001 0.00000 -0.00000 -0.05477 D76 3.07016 -0.00000 -0.00001 0.00000 -0.00001 3.07016 D77 1.28104 -0.00000 -0.00001 0.00000 -0.00000 1.28104 D78 -1.87721 -0.00000 -0.00001 0.00000 -0.00000 -1.87722 D79 -2.67220 -0.00000 -0.00001 0.00000 -0.00001 -2.67221 D80 0.45272 -0.00000 -0.00001 -0.00000 -0.00001 0.45272 D81 0.00751 0.00000 0.00000 0.00000 0.00000 0.00751 D82 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D83 -3.12191 -0.00000 -0.00000 0.00000 -0.00000 -3.12191 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95255 -0.00000 -0.00001 0.00000 -0.00000 -2.95255 D86 0.18962 -0.00000 -0.00001 0.00000 -0.00000 0.18962 D87 0.19959 -0.00000 -0.00001 0.00000 -0.00000 0.19959 D88 -2.94143 -0.00000 -0.00001 0.00000 -0.00000 -2.94144 D89 -3.13207 -0.00000 -0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 0.00000 -0.00000 0.02179 D91 0.00896 0.00000 -0.00000 0.00000 -0.00000 0.00896 D92 -3.12037 0.00000 -0.00000 0.00000 0.00000 -3.12037 D93 3.13406 0.00000 0.00000 0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 -0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 0.00000 0.00000 -0.00000 0.00000 -0.00437 D105 0.00335 0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 0.00000 -0.00000 0.00149 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 0.000009 0.000004 NO Predicted change in Energy=-9.562278D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721814 5.243760 7.310625 2 9 0 -1.084173 8.017452 3.886604 3 9 0 3.937987 9.708415 4.055870 4 8 0 3.114096 5.633791 4.849457 5 1 0 3.284141 5.418551 3.910715 6 7 0 5.213025 7.482202 0.928335 7 7 0 4.354769 6.046525 2.436330 8 7 0 4.959644 7.083864 3.063283 9 7 0 2.065431 7.505616 8.473205 10 7 0 -0.534373 9.408725 15.376998 11 6 0 4.530786 6.334507 1.159227 12 6 0 5.460288 7.926983 2.149613 13 6 0 4.959978 7.156845 4.514391 14 6 0 3.561065 6.918539 5.052948 15 6 0 2.448746 8.030809 4.953226 16 6 0 1.090569 7.559637 4.614016 17 6 0 0.150189 8.435702 4.211107 18 6 0 0.392191 9.854514 4.357299 19 6 0 1.681698 10.263487 4.334118 20 6 0 2.691159 9.395239 4.469488 21 6 0 3.116208 7.540174 6.305737 22 6 0 2.334987 6.873591 7.367697 23 6 0 1.062603 5.467375 8.877205 24 6 0 1.343720 6.721201 9.345026 25 6 0 0.941887 7.282063 10.649761 26 6 0 0.408188 6.470601 11.658889 27 6 0 0.024738 7.012437 12.875018 28 6 0 0.177387 8.385444 13.100761 29 6 0 0.716098 9.205951 12.103679 30 6 0 1.093947 8.652882 10.890244 31 6 0 -0.216172 8.951375 14.359641 32 1 0 4.154089 5.693273 0.375754 33 1 0 5.983908 8.833301 2.413898 34 1 0 0.855413 6.507571 4.707219 35 1 0 -0.445371 10.491037 4.637763 36 1 0 3.761041 8.313029 6.711186 37 1 0 0.503664 4.675706 9.354124 38 1 0 0.298340 5.402908 11.505218 39 1 0 -0.386204 6.376954 13.651024 40 1 0 0.834965 10.268818 12.280733 41 1 0 1.511522 9.282076 10.113512 42 1 0 5.357481 8.124354 4.806932 43 1 0 5.603530 6.368713 4.913127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224065 0.000000 3 F 5.952983 5.301896 0.000000 4 O 2.854457 4.922844 4.232155 0.000000 5 H 3.745772 5.083015 4.341833 0.977998 0.000000 6 N 7.611361 6.978005 4.045148 4.816360 4.107778 7 N 5.597824 5.964054 4.025674 2.744594 1.927279 8 N 5.648845 6.170671 2.986182 2.949436 2.509725 9 N 2.566254 5.587388 5.279360 4.211292 5.163081 10 N 9.354340 11.587367 12.176196 11.763952 12.727065 11 C 6.849800 6.465189 4.486113 4.014450 3.156547 12 C 6.914616 6.771654 3.020714 4.248823 3.758899 13 C 4.686634 6.137307 2.786614 2.416452 2.488879 14 C 3.359292 4.913880 2.986577 1.375416 1.905609 15 C 3.722016 3.690444 2.416081 2.489810 2.934042 16 C 3.610188 2.338424 3.610618 2.803387 3.144939 17 C 4.718635 1.343088 3.998913 4.128310 4.360630 18 C 5.634633 2.403332 3.561582 5.046334 5.314186 19 C 5.835997 3.590959 2.340163 4.873543 5.120595 20 C 5.123131 4.060934 1.350459 3.804174 4.059298 21 C 2.868389 4.870647 3.230866 2.398969 3.203999 22 C 1.742294 5.011695 4.644786 2.913014 3.868948 23 C 1.714274 6.001470 7.035590 4.523171 5.440923 24 C 2.542552 6.113044 6.605213 4.952458 5.915561 25 C 3.989084 7.098311 7.638272 6.409276 7.373843 26 C 4.705120 8.064014 8.986035 7.374996 8.331393 27 C 6.080358 9.112153 10.017943 8.709445 9.670724 28 C 6.766173 9.307397 9.884453 9.180407 10.144521 29 C 6.299507 8.495519 8.683333 8.434125 9.384237 30 C 4.982971 7.361994 7.477391 7.048902 7.998229 31 C 8.197000 10.550362 11.135432 10.608518 11.572082 32 H 7.362775 6.720659 5.450808 4.593380 3.650785 33 H 7.418099 7.265827 2.765446 4.940104 4.603229 34 H 3.020860 2.591360 4.491316 2.425979 2.778328 35 H 6.274935 2.662880 4.490537 6.025568 6.337821 36 H 3.733388 5.616202 3.004849 3.326092 4.055622 37 H 2.445907 6.601687 8.074294 5.293799 6.157400 38 H 4.432404 8.172544 9.342227 7.230556 8.160375 39 H 6.777058 9.925840 11.039214 9.501156 10.452922 40 H 7.123179 8.900177 8.808586 9.049961 9.979016 41 H 4.920202 6.863767 6.539459 6.602159 7.519554 42 H 5.271089 6.507945 2.255728 3.352236 3.524672 43 H 4.699068 6.964012 3.829169 2.596429 2.699482 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175143 6.619205 6.149927 0.000000 10 N 15.668693 14.236185 13.682718 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806648 15.402976 12 C 1.323061 2.200114 1.340256 7.189605 14.597781 13 C 3.609666 2.432575 1.452942 4.916529 12.379624 14 C 4.478741 2.870028 2.437647 3.778854 11.382427 15 C 4.913447 3.728950 3.282256 3.579527 10.929440 16 C 5.530361 4.205571 4.195340 3.980781 11.040894 17 C 6.108851 5.151358 5.125996 4.764315 11.229092 18 C 6.373860 5.821763 5.496600 5.025708 11.067565 19 C 5.639608 5.341318 4.740249 4.988501 11.295431 20 C 4.749661 4.256197 3.530707 4.471237 11.374446 21 C 5.772041 4.328663 3.757657 2.408993 9.955200 22 C 7.079470 5.392767 5.045892 1.301639 8.877445 23 C 9.190760 7.256627 7.183430 2.307229 7.767359 24 C 9.294694 7.566484 7.257185 1.377042 6.865472 25 C 10.620207 8.979686 8.586985 2.459618 5.389694 26 C 11.800618 10.040465 9.745578 3.737150 4.831700 27 C 13.033121 11.342326 10.983103 4.876844 3.509231 28 C 13.203842 11.689787 11.194421 5.074749 2.595180 29 C 12.168894 10.801830 10.209785 4.229915 3.509902 30 C 10.843289 9.428399 8.869428 2.846415 4.832565 31 C 14.561409 13.095686 12.565205 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556622 16.150033 33 H 2.150959 3.228113 2.128696 7.337057 14.521055 34 H 5.849672 4.197022 4.458627 4.079570 11.144163 35 H 7.404755 6.902271 6.580427 5.470602 10.794002 36 H 6.019958 4.874827 4.031711 2.575213 9.733829 37 H 10.052284 8.035298 8.076488 3.350152 7.730071 38 H 11.846858 9.955580 9.788750 4.091099 5.632997 39 H 13.944166 12.180121 11.881838 5.839024 3.491787 40 H 12.482371 11.275152 10.588593 4.862778 3.493093 41 H 10.065195 8.802951 8.150301 2.480571 5.648541 42 H 3.934050 3.307954 2.069108 4.966084 12.169217 43 H 4.155830 2.792442 2.085174 5.146343 12.506323 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536847 0.000000 14 C 4.054938 3.612943 1.517824 0.000000 15 C 4.648308 4.115873 2.694936 1.576180 0.000000 16 C 5.027088 5.030176 3.891593 2.589792 1.477062 17 C 5.737476 5.718890 4.986134 3.826821 2.449090 18 C 6.304450 5.854473 5.307238 4.375573 2.812551 19 C 5.799494 4.950662 4.520049 3.903513 2.440596 20 C 4.869306 3.899444 3.187470 2.689090 1.467800 21 C 5.471858 4.787243 2.599106 1.467585 1.586037 22 C 6.607364 6.172968 3.887438 2.619800 2.679881 23 C 8.505728 8.405343 6.089170 4.793030 4.887760 24 C 8.792851 8.376993 6.049971 4.835028 4.714240 25 C 10.190599 9.648024 7.335087 6.190037 5.939845 26 C 11.280836 10.866052 8.499034 7.333467 7.180811 27 C 12.570753 12.058852 9.709662 8.584824 8.346717 28 C 12.874729 12.167450 9.904967 8.852591 8.465646 29 C 11.940606 11.100744 8.933457 7.939704 7.450638 30 C 10.577307 9.797473 7.604987 6.570285 6.121326 31 C 14.269988 13.503938 11.266846 10.247657 9.819871 32 H 1.080236 3.137226 4.463161 4.871252 5.415304 33 H 3.151148 1.079554 2.875935 4.062150 4.426008 34 H 5.111416 5.455360 4.160072 2.758438 2.217991 35 H 7.357928 6.902324 6.352154 5.383926 3.811582 36 H 5.944015 4.883074 2.756832 2.175855 2.211829 37 H 9.280392 9.329731 7.031202 5.733944 5.865830 38 H 11.216996 10.979253 8.583637 7.387442 7.379614 39 H 13.424738 12.994864 10.614516 9.476347 9.296444 40 H 12.362274 11.380571 9.328247 8.420028 7.829773 41 H 9.898654 8.991813 6.910761 5.949474 5.391902 42 H 4.146412 2.666621 1.086123 2.177527 2.913914 43 H 3.904320 3.175804 1.092841 2.119793 3.566067 16 17 18 19 20 16 C 0.000000 17 C 1.346901 0.000000 18 C 2.412488 1.446708 0.000000 19 C 2.781831 2.387771 1.353005 0.000000 20 C 2.439716 2.728370 2.347077 1.338354 0.000000 21 C 2.639225 3.739881 4.070976 3.655343 2.644569 22 C 3.098708 4.144586 4.660778 4.595735 3.858132 23 C 4.749013 5.604992 6.334508 6.635179 6.124400 24 C 4.811394 5.542667 5.966613 6.145829 5.721621 25 C 6.043953 6.588925 6.820172 7.023073 6.761748 26 C 7.161137 7.706987 8.047629 8.346261 8.090300 27 C 8.347429 8.780933 8.986877 9.287724 9.134576 28 C 8.575587 8.889837 8.868620 9.090875 9.046414 29 C 7.677606 7.950235 7.780228 7.900433 7.887812 30 C 6.370732 6.748979 6.679502 6.776598 6.657949 31 C 9.930846 10.168229 10.061441 10.287597 10.318174 32 H 5.552597 6.185633 6.878990 6.532091 5.709936 33 H 5.514300 6.117215 6.007244 4.923585 3.922170 34 H 1.082048 2.112146 3.396917 3.863788 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478094 4.393597 4.389317 3.711927 2.709434 37 H 5.579438 6.380685 7.197273 7.603388 7.135740 38 H 7.264142 7.900876 8.421303 8.772888 8.435981 39 H 9.232936 9.676683 9.953524 10.304663 10.143018 40 H 8.135327 8.303499 7.946603 7.991600 8.076147 41 H 5.778274 6.116205 5.891907 5.864598 5.767092 42 H 4.308441 5.250509 5.277284 4.279115 2.972926 43 H 4.677027 5.874028 6.294267 5.557453 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217129 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093734 4.721153 3.028611 2.508383 1.400587 27 C 7.279502 5.973869 4.409862 3.779600 2.421906 28 C 7.451409 6.309433 5.209333 4.270314 2.794514 29 C 6.492417 5.521796 4.950470 3.765377 2.422025 30 C 5.132773 4.136954 3.768389 2.486257 1.400036 31 C 8.829587 7.727411 6.620469 5.705550 4.229765 32 H 6.297057 7.320488 9.048922 9.455297 10.881071 33 H 5.004227 6.457183 8.793352 8.604234 9.780478 34 H 2.955117 3.066146 4.302757 4.668333 5.993423 35 H 4.916765 5.316846 6.744186 6.290536 6.954576 36 H 1.085129 2.129934 4.480062 3.913371 4.952060 37 H 4.931858 3.482862 1.080094 2.211295 2.943435 38 H 6.288313 4.840446 2.737645 2.738091 2.162679 39 H 8.220293 6.865255 5.071067 4.653253 3.404501 40 H 6.953428 6.157561 5.889794 4.632796 3.404734 41 H 4.484238 3.744114 4.035086 2.678957 2.147580 42 H 2.758802 4.154202 6.486343 6.218795 7.371945 43 H 3.081956 4.118639 6.094780 6.157269 7.448093 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914073 13.229638 13.601019 12.716246 11.343643 33 H 11.051736 12.176300 12.170673 11.035422 9.787375 34 H 6.966139 8.225439 8.627726 7.874534 6.548973 35 H 8.135643 8.953995 8.743208 7.664226 6.696405 36 H 6.254273 7.324229 7.326287 6.256834 4.969247 37 H 2.922791 4.252808 5.282603 5.303612 4.304187 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612765 9.734912 9.782082 8.715205 7.447398 43 H 8.515120 9.743152 10.027341 9.145543 7.828134 31 32 33 34 35 31 C 0.000000 32 H 15.008780 0.000000 33 H 13.459409 4.166778 0.000000 34 H 10.014475 5.505083 6.080280 0.000000 35 H 9.845710 7.895460 7.002092 4.191046 0.000000 36 H 8.644338 6.866971 4.866056 3.964623 5.170755 37 H 6.622288 9.745366 9.771663 5.007312 7.547371 38 H 4.583020 11.782023 11.258124 6.909659 8.579283 39 H 2.675573 14.046866 13.148572 9.030521 9.907980 40 H 2.676266 13.178798 11.221710 8.456093 7.752654 41 H 4.596075 10.709182 8.915587 6.111984 5.939263 42 H 11.090709 5.195541 2.573252 4.784616 6.269203 43 H 11.391914 4.810909 3.530584 4.754608 7.325202 36 37 38 39 40 36 H 0.000000 37 H 5.552093 0.000000 38 H 6.591042 2.279953 0.000000 39 H 8.313205 4.706321 2.453946 0.000000 40 H 6.588391 6.321210 4.956457 4.302970 0.000000 41 H 4.192280 4.776095 4.296114 4.955309 2.475528 42 H 2.492068 7.491973 8.824296 10.689307 8.994976 43 H 3.226166 6.971180 8.516659 10.593763 9.603731 41 42 43 41 H 0.000000 42 H 6.655186 0.000000 43 H 7.230229 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257180 0.0643489 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7253056784 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6911620154 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000007 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2140 1827. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3021. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2494 1744. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001409 -0.000000221 -0.000000080 2 9 -0.000000237 -0.000001734 0.000000002 3 9 -0.000001266 0.000001103 0.000000068 4 8 0.000001083 0.000000527 -0.000000050 5 1 0.000001273 0.000000802 -0.000000090 6 7 0.000000092 0.000001995 0.000000045 7 7 0.000000776 0.000001500 -0.000000017 8 7 0.000000269 0.000001751 -0.000000070 9 7 0.000000064 -0.000000134 -0.000000004 10 7 -0.000001186 -0.000001912 0.000000106 11 6 0.000000844 0.000001656 -0.000000054 12 6 0.000000033 0.000002089 0.000000103 13 6 0.000000262 0.000001658 0.000000072 14 6 0.000000575 0.000001192 -0.000000071 15 6 -0.000000276 0.000000014 0.000000157 16 6 0.000000015 -0.000000513 -0.000000095 17 6 -0.000000419 -0.000001073 -0.000000002 18 6 -0.000001264 -0.000000775 0.000000097 19 6 -0.000001546 -0.000000367 0.000000165 20 6 -0.000000883 0.000000657 -0.000000036 21 6 -0.000000110 0.000000567 0.000000052 22 6 0.000000451 0.000000077 -0.000000103 23 6 0.000001146 -0.000000724 -0.000000054 24 6 0.000000461 -0.000000617 -0.000000073 25 6 0.000000161 -0.000000890 -0.000000024 26 6 0.000000581 -0.000001229 -0.000000012 27 6 0.000000289 -0.000001397 -0.000000045 28 6 -0.000000561 -0.000001380 0.000000115 29 6 -0.000001055 -0.000001142 0.000000145 30 6 -0.000000654 -0.000000738 0.000000057 31 6 -0.000000768 -0.000001802 -0.000000233 32 1 0.000001128 0.000001461 -0.000000060 33 1 -0.000000628 0.000002386 0.000000076 34 1 0.000000637 -0.000000670 -0.000000072 35 1 -0.000001641 -0.000001399 0.000000160 36 1 -0.000000407 0.000000948 0.000000029 37 1 0.000001661 -0.000001080 -0.000000143 38 1 0.000001224 -0.000001298 -0.000000124 39 1 0.000000635 -0.000001775 -0.000000100 40 1 -0.000001614 -0.000001014 0.000000081 41 1 -0.000001012 -0.000000516 0.000000063 42 1 -0.000000264 0.000001939 0.000000056 43 1 0.000000722 0.000002077 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002386 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 0.000000261 RMS 0.000000066 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= 9.09D-12 DEPred=-9.56D-12 R=-9.51D-01 Trust test=-9.51D-01 RLast= 4.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-8.88988048D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52692 0.47308 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 -0.00000 -0.00000 3.29246 R2 3.23951 -0.00000 0.00000 0.00000 0.00000 3.23951 R3 2.53807 0.00000 -0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 -0.00000 -0.00000 -0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 0.00000 0.00000 1.84815 R6 2.59916 0.00000 0.00000 0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 -0.00000 -0.00000 2.56054 R8 2.50022 -0.00000 -0.00000 0.00000 0.00000 2.50022 R9 2.55987 0.00000 -0.00000 -0.00000 -0.00000 2.55987 R10 2.49623 0.00000 0.00000 0.00000 0.00000 2.49623 R11 2.53272 0.00000 -0.00000 -0.00000 -0.00000 2.53272 R12 2.74566 0.00000 0.00000 0.00000 0.00000 2.74566 R13 2.45974 0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 0.00000 0.00000 0.00000 0.00000 2.60223 R15 2.19195 0.00000 -0.00000 -0.00000 -0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 -0.00000 -0.00000 2.86827 R19 2.05247 0.00000 0.00000 0.00000 0.00000 2.05248 R20 2.06517 -0.00000 0.00000 -0.00000 0.00000 2.06517 R21 2.97855 0.00000 -0.00000 -0.00000 -0.00000 2.97854 R22 2.77333 0.00000 0.00000 0.00000 0.00000 2.77334 R23 2.79124 0.00000 0.00000 0.00000 0.00000 2.79124 R24 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R25 2.99718 -0.00000 -0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 -0.00000 -0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 0.00000 0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 0.00000 0.00000 0.00000 0.00000 2.73388 R29 2.55681 -0.00000 -0.00000 -0.00000 -0.00000 2.55681 R30 2.05740 0.00000 -0.00000 -0.00000 -0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 -0.00000 -0.00000 2.52912 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 -0.00000 0.00000 2.05060 R34 2.58413 -0.00000 -0.00000 0.00000 -0.00000 2.58413 R35 2.04108 0.00000 0.00000 0.00000 0.00000 2.04108 R36 2.78910 0.00000 -0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 -0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 -0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R41 2.64522 -0.00000 -0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 -0.00000 0.00000 0.00000 0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 -0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 -0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 -0.00000 0.00000 0.00000 0.00000 2.04856 R47 2.04716 0.00000 0.00000 -0.00000 0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 -0.00000 -0.00000 -0.00000 -0.00000 1.86615 A3 1.79420 0.00000 0.00000 0.00000 0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A6 2.09533 0.00000 0.00000 0.00000 0.00000 2.09533 A7 2.27729 -0.00000 -0.00000 -0.00000 -0.00000 2.27728 A8 1.94944 -0.00000 -0.00000 0.00000 0.00000 1.94944 A9 2.00039 0.00000 0.00000 -0.00000 0.00000 2.00039 A10 2.15890 -0.00000 0.00000 0.00000 0.00000 2.15890 A11 2.12389 -0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 -0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 -0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 0.00000 0.00000 2.14411 A15 1.92439 0.00000 0.00000 0.00000 0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 -0.00000 -0.00000 1.89002 A17 1.90531 0.00000 0.00000 0.00000 0.00000 1.90531 A18 1.96232 0.00000 -0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 -0.00000 0.00000 0.00000 0.00000 1.87555 A20 1.90564 0.00000 0.00000 0.00000 0.00000 1.90564 A21 1.97542 -0.00000 0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 0.00000 -0.00000 0.00000 2.00475 A23 2.00804 -0.00000 0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 0.00000 0.00000 2.11435 A25 2.11269 0.00000 -0.00000 0.00000 -0.00000 2.11269 A26 2.02454 -0.00000 0.00000 0.00000 0.00000 2.02454 A27 2.16552 0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 -0.00000 -0.00000 -0.00000 -0.00000 1.95272 A29 2.07616 -0.00000 -0.00000 -0.00000 -0.00000 2.07616 A30 2.09336 0.00000 0.00000 -0.00000 0.00000 2.09336 A31 2.09809 -0.00000 0.00000 -0.00000 0.00000 2.09809 A32 2.08312 0.00000 -0.00000 0.00000 -0.00000 2.08312 A33 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A34 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A35 2.07551 0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 -0.00000 -0.00000 2.04220 A38 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 A39 2.16626 0.00000 0.00000 0.00000 0.00000 2.16626 A40 2.11885 0.00000 0.00000 0.00000 0.00000 2.11886 A41 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A42 2.11175 0.00000 0.00000 0.00000 0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 -0.00000 -0.00000 2.10810 A44 2.19298 -0.00000 -0.00000 0.00000 -0.00000 2.19298 A45 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 A46 2.12945 -0.00000 -0.00000 0.00000 0.00000 2.12945 A47 1.92664 0.00000 0.00000 0.00000 0.00000 1.92664 A48 1.94660 0.00000 0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 -0.00000 -0.00000 0.00000 0.00000 2.19525 A51 2.09550 0.00000 0.00000 -0.00000 0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 0.00000 -0.00000 -0.00000 2.10238 A54 2.24898 0.00000 -0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 0.00000 0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 -0.00000 -0.00000 0.00000 0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 0.00000 0.00000 2.11825 A59 2.08788 0.00000 0.00000 0.00000 0.00000 2.08788 A60 2.07705 -0.00000 -0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 -0.00000 0.00000 0.00000 2.10750 A62 2.10250 -0.00000 -0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 -0.00000 0.00000 -0.00000 2.09549 A67 2.09702 0.00000 -0.00000 -0.00000 -0.00000 2.09702 A68 2.09245 -0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 0.00000 -0.00000 0.00000 2.09371 A70 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A71 2.09532 0.00000 -0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 -0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 0.00000 -0.00000 0.00000 0.00000 2.07990 A75 2.09559 0.00000 0.00000 -0.00000 0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 0.00000 0.00000 0.00667 D2 3.13245 0.00000 0.00000 0.00000 0.00000 3.13245 D3 -0.00769 0.00000 0.00000 -0.00000 0.00000 -0.00769 D4 3.12291 -0.00000 -0.00000 0.00000 0.00000 3.12291 D5 -0.84933 -0.00000 -0.00000 -0.00001 -0.00001 -0.84934 D6 1.68033 0.00000 -0.00000 -0.00001 -0.00001 1.68032 D7 2.90252 -0.00000 -0.00000 -0.00001 -0.00001 2.90251 D8 -0.00796 -0.00000 0.00000 0.00000 0.00000 -0.00796 D9 3.13446 -0.00000 0.00000 -0.00000 0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 -0.00000 -0.00000 0.00703 D11 -3.13234 -0.00000 0.00000 0.00000 0.00000 -3.13234 D12 -0.00074 -0.00000 -0.00000 -0.00000 -0.00000 -0.00074 D13 3.11801 -0.00000 0.00000 0.00000 0.00000 3.11802 D14 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D15 -3.13690 0.00000 0.00000 0.00000 0.00000 -3.13690 D16 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D17 3.13527 0.00000 0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 0.00000 -0.00000 -0.00000 -0.00000 -3.11981 D19 0.01967 0.00000 -0.00000 -0.00000 -0.00001 0.01966 D20 -0.84168 0.00000 0.00000 0.00001 0.00002 -0.84166 D21 -2.99533 0.00000 0.00000 0.00001 0.00002 -2.99531 D22 1.21491 0.00000 0.00000 0.00001 0.00002 1.21493 D23 2.27160 0.00000 0.00001 0.00002 0.00002 2.27162 D24 0.11794 0.00000 0.00001 0.00002 0.00003 0.11797 D25 -1.95500 0.00000 0.00001 0.00002 0.00003 -1.95498 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13043 D28 -0.00254 0.00000 0.00000 0.00000 0.00000 -0.00254 D29 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D30 1.17677 0.00000 0.00000 0.00000 0.00000 1.17678 D31 -1.31006 0.00000 -0.00000 0.00000 0.00000 -1.31006 D32 -2.61582 -0.00000 -0.00000 0.00000 0.00000 -2.61581 D33 -2.99542 0.00000 -0.00000 0.00000 0.00000 -2.99542 D34 0.80093 0.00000 -0.00000 0.00000 0.00000 0.80093 D35 -0.50483 -0.00000 -0.00000 0.00000 0.00000 -0.50483 D36 -0.89807 0.00000 -0.00000 0.00000 0.00000 -0.89807 D37 2.89829 0.00000 -0.00000 0.00000 0.00000 2.89829 D38 1.59253 -0.00000 -0.00000 0.00000 0.00000 1.59253 D39 -0.03306 0.00000 0.00000 0.00000 0.00000 -0.03306 D40 -2.58384 0.00000 0.00000 -0.00000 0.00000 -2.58384 D41 2.44362 -0.00000 0.00000 0.00000 0.00000 2.44362 D42 -0.10715 0.00000 0.00000 -0.00000 0.00000 -0.10715 D43 0.08074 0.00000 -0.00000 0.00000 -0.00000 0.08074 D44 2.67714 0.00000 -0.00000 0.00000 -0.00000 2.67714 D45 -2.39860 0.00000 -0.00000 0.00000 0.00000 -2.39860 D46 0.19780 0.00000 -0.00000 0.00000 0.00000 0.19780 D47 -2.87880 -0.00000 -0.00000 -0.00001 -0.00001 -2.87880 D48 0.27920 -0.00000 -0.00000 -0.00000 -0.00001 0.27920 D49 -0.25760 -0.00000 -0.00000 -0.00001 -0.00001 -0.25761 D50 2.90040 -0.00000 -0.00000 -0.00000 -0.00001 2.90039 D51 2.30481 -0.00000 -0.00000 -0.00001 -0.00001 2.30480 D52 -0.82038 -0.00000 -0.00000 -0.00001 -0.00001 -0.82038 D53 0.02712 0.00000 0.00000 0.00001 0.00001 0.02713 D54 3.06911 0.00000 0.00000 0.00001 0.00001 3.06912 D55 -2.54457 0.00000 0.00000 0.00001 0.00001 -2.54456 D56 0.49742 0.00000 0.00000 0.00001 0.00001 0.49742 D57 1.18260 0.00000 0.00000 0.00001 0.00002 1.18261 D58 -2.05860 0.00000 0.00000 0.00001 0.00001 -2.05859 D59 -0.23421 0.00000 0.00000 0.00000 0.00000 -0.23421 D60 -2.57215 0.00000 0.00000 0.00000 0.00000 -2.57214 D61 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 D62 -0.05683 0.00000 0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 0.00000 0.00000 3.12940 D64 -0.20668 0.00000 0.00000 0.00000 0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 -0.00000 -0.00000 -0.02878 D66 2.91833 -0.00000 0.00000 -0.00000 -0.00000 2.91833 D67 -2.84725 -0.00000 0.00000 0.00000 0.00000 -2.84724 D68 0.46482 0.00000 0.00000 0.00000 0.00001 0.46482 D69 0.48524 0.00000 0.00000 0.00000 0.00000 0.48524 D70 -2.48588 0.00000 0.00000 0.00000 0.00000 -2.48588 D71 -0.25182 -0.00000 -0.00000 -0.00000 -0.00000 -0.25182 D72 2.70798 -0.00000 -0.00000 -0.00000 -0.00000 2.70798 D73 2.79025 -0.00000 -0.00000 -0.00001 -0.00001 2.79024 D74 -0.24871 -0.00000 -0.00000 -0.00000 -0.00000 -0.24872 D75 -0.05477 0.00000 0.00000 -0.00001 -0.00000 -0.05477 D76 3.07016 0.00000 0.00000 -0.00000 -0.00000 3.07015 D77 1.28104 0.00000 0.00000 -0.00001 -0.00000 1.28104 D78 -1.87722 0.00000 0.00000 -0.00001 -0.00000 -1.87722 D79 -2.67221 0.00000 0.00000 -0.00001 -0.00000 -2.67221 D80 0.45272 0.00000 0.00000 -0.00000 -0.00000 0.45272 D81 0.00751 -0.00000 -0.00000 0.00000 -0.00000 0.00751 D82 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13898 D83 -3.12191 0.00000 0.00000 -0.00000 -0.00000 -3.12191 D84 0.00956 -0.00000 0.00000 -0.00000 -0.00000 0.00956 D85 -2.95255 0.00000 0.00000 -0.00001 -0.00001 -2.95256 D86 0.18962 0.00000 0.00000 -0.00001 -0.00001 0.18960 D87 0.19959 0.00000 0.00000 -0.00001 -0.00001 0.19958 D88 -2.94144 0.00000 0.00000 -0.00001 -0.00001 -2.94145 D89 -3.13207 0.00000 0.00000 0.00000 0.00000 -3.13207 D90 0.02179 0.00000 0.00000 0.00000 0.00000 0.02179 D91 0.00896 0.00000 0.00000 0.00000 0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 -0.00000 -0.00000 3.13406 D94 -0.00636 -0.00000 -0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 -0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00482 0.00000 -0.00000 0.00000 -0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 -0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 -0.00000 -0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00437 -0.00000 -0.00000 -0.00000 -0.00000 -0.00437 D105 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D109 0.00090 0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 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=-1.881068D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721820 5.243759 7.310627 2 9 0 -1.084181 8.017443 3.886621 3 9 0 3.937974 9.708410 4.055845 4 8 0 3.114102 5.633789 4.849458 5 1 0 3.284138 5.418554 3.910714 6 7 0 5.213042 7.482203 0.928334 7 7 0 4.354753 6.046541 2.436326 8 7 0 4.959645 7.083868 3.063281 9 7 0 2.065436 7.505615 8.473205 10 7 0 -0.534384 9.408730 15.376991 11 6 0 4.530781 6.334520 1.159222 12 6 0 5.460310 7.926977 2.149614 13 6 0 4.959979 7.156848 4.514389 14 6 0 3.561067 6.918540 5.052946 15 6 0 2.448745 8.030804 4.953224 16 6 0 1.090567 7.559629 4.614018 17 6 0 0.150182 8.435694 4.211118 18 6 0 0.392183 9.854506 4.357315 19 6 0 1.681688 10.263479 4.334124 20 6 0 2.691153 9.395234 4.469481 21 6 0 3.116208 7.540175 6.305735 22 6 0 2.334991 6.873591 7.367697 23 6 0 1.062609 5.467374 8.877207 24 6 0 1.343724 6.721201 9.345027 25 6 0 0.941890 7.282063 10.649761 26 6 0 0.408178 6.470605 11.658884 27 6 0 0.024724 7.012442 12.875012 28 6 0 0.177385 8.385447 13.100758 29 6 0 0.716109 9.205951 12.103681 30 6 0 1.093961 8.652881 10.890247 31 6 0 -0.216179 8.951380 14.359636 32 1 0 4.154074 5.693294 0.375748 33 1 0 5.983945 8.833285 2.413901 34 1 0 0.855414 6.507563 4.707219 35 1 0 -0.445378 10.491027 4.637791 36 1 0 3.761039 8.313033 6.711183 37 1 0 0.503672 4.675705 9.354126 38 1 0 0.298321 5.402913 11.505210 39 1 0 -0.386228 6.376961 13.651013 40 1 0 0.834984 10.268817 12.280738 41 1 0 1.511546 9.282073 10.113519 42 1 0 5.357480 8.124358 4.806930 43 1 0 5.603532 6.368717 4.913125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224058 0.000000 3 F 5.952987 5.301891 0.000000 4 O 2.854457 4.922849 4.232153 0.000000 5 H 3.745771 5.083012 4.341824 0.977998 0.000000 6 N 7.611368 6.978034 4.045136 4.816368 4.107787 7 N 5.597822 5.964044 4.025647 2.744593 1.927280 8 N 5.648846 6.170679 2.986171 2.949439 2.509729 9 N 2.566253 5.587380 5.279373 4.211292 5.163080 10 N 9.354340 11.587345 12.176212 11.763952 12.727063 11 C 6.849803 6.465194 4.486087 4.014454 3.156552 12 C 6.914624 6.771686 3.020716 4.248831 3.758908 13 C 4.686633 6.137311 2.786615 2.416453 2.488882 14 C 3.359292 4.913881 2.986578 1.375416 1.905608 15 C 3.722014 3.690445 2.416083 2.489809 2.934035 16 C 3.610185 2.338424 3.610616 2.803388 3.144932 17 C 4.718627 1.343088 3.998911 4.128313 4.360626 18 C 5.634623 2.403332 3.561582 5.046335 5.314182 19 C 5.835989 3.590957 2.340164 4.873541 5.120588 20 C 5.123130 4.060934 1.350458 3.804173 4.059291 21 C 2.868388 4.870644 3.230874 2.398969 3.203998 22 C 1.742294 5.011689 4.644795 2.913014 3.868946 23 C 1.714274 6.001459 7.035598 4.523171 5.440921 24 C 2.542552 6.113032 6.605225 4.952457 5.915560 25 C 3.989084 7.098296 7.638285 6.409276 7.373842 26 C 4.705119 8.063990 8.986048 7.374996 8.331392 27 C 6.080358 9.112127 10.017957 8.709445 9.670723 28 C 6.766173 9.307379 9.884468 9.180407 10.144519 29 C 6.299507 8.495510 8.683349 8.434125 9.384235 30 C 4.982971 7.361988 7.477406 7.048902 7.998227 31 C 8.197000 10.550342 11.135447 10.608518 11.572080 32 H 7.362777 6.720655 5.450777 4.593383 3.650788 33 H 7.418109 7.265873 2.765469 4.940113 4.603238 34 H 3.020859 2.591360 4.491313 2.425981 2.778319 35 H 6.274920 2.662883 4.490538 6.025567 6.337816 36 H 3.733389 5.616198 3.004863 3.326093 4.055622 37 H 2.445906 6.601674 8.074301 5.293798 6.157398 38 H 4.432404 8.172514 9.342239 7.230557 8.160375 39 H 6.777058 9.925809 11.039227 9.501157 10.452921 40 H 7.123179 8.900173 8.808602 9.049960 9.979013 41 H 4.920203 6.863771 6.539475 6.602158 7.519551 42 H 5.271089 6.507949 2.255736 3.352236 3.524675 43 H 4.699068 6.964016 3.829172 2.596428 2.699487 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175149 6.619199 6.149927 0.000000 10 N 15.668698 14.236179 13.682719 7.618606 0.000000 11 C 1.354978 1.320950 2.090666 7.806647 15.402974 12 C 1.323061 2.200114 1.340256 7.189612 14.597789 13 C 3.609666 2.432576 1.452942 4.916528 12.379625 14 C 4.478746 2.870022 2.437647 3.778855 11.382428 15 C 4.913455 3.728934 3.282254 3.579528 10.929440 16 C 5.530377 4.205555 4.195343 3.980780 11.040889 17 C 6.108876 5.151345 5.126002 4.764308 11.229076 18 C 6.373886 5.821749 5.496606 5.025696 11.067543 19 C 5.639624 5.341299 4.740250 4.988494 11.295419 20 C 4.749667 4.256176 3.530704 4.471240 11.374447 21 C 5.772046 4.328656 3.757657 2.408993 9.955200 22 C 7.079476 5.392762 5.045892 1.301639 8.877445 23 C 9.190768 7.256625 7.183431 2.307229 7.767359 24 C 9.294700 7.566479 7.257185 1.377042 6.865472 25 C 10.620213 8.979681 8.586985 2.459618 5.389694 26 C 11.800625 10.040462 9.745581 3.737151 4.831700 27 C 13.033128 11.342323 10.983105 4.876845 3.509231 28 C 13.203848 11.689782 11.194421 5.074749 2.595180 29 C 12.168899 10.801823 10.209783 4.229915 3.509901 30 C 10.843294 9.428392 8.869426 2.846414 4.832565 31 C 14.561414 13.095680 12.565206 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556619 16.150027 33 H 2.150959 3.228113 2.128696 7.337070 14.521070 34 H 5.849685 4.197007 4.458629 4.079573 11.144162 35 H 7.404783 6.902258 6.580432 5.470582 10.793967 36 H 6.019961 4.874822 4.031711 2.575212 9.733830 37 H 10.052292 8.035296 8.076489 3.350153 7.730071 38 H 11.846866 9.955580 9.788755 4.091101 5.632997 39 H 13.944173 12.180119 11.881842 5.839025 3.491787 40 H 12.482375 11.275143 10.588590 4.862777 3.493093 41 H 10.065199 8.802942 8.150297 2.480569 5.648541 42 H 3.934048 3.307953 2.069108 4.966082 12.169218 43 H 4.155826 2.792451 2.085175 5.146342 12.506326 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481031 2.536846 0.000000 14 C 4.054937 3.612950 1.517824 0.000000 15 C 4.648301 4.115888 2.694935 1.576178 0.000000 16 C 5.027085 5.030197 3.891595 2.589792 1.477063 17 C 5.737477 5.718920 4.986137 3.826822 2.449091 18 C 6.304451 5.854504 5.307240 4.375572 2.812551 19 C 5.799487 4.950687 4.520049 3.903509 2.440594 20 C 4.869293 3.899460 3.187469 2.689088 1.467800 21 C 5.471856 4.787251 2.599106 1.467586 1.586036 22 C 6.607363 6.172976 3.887437 2.619800 2.679881 23 C 8.505730 8.405351 6.089170 4.793031 4.887759 24 C 8.792852 8.377000 6.049971 4.835029 4.714240 25 C 10.190598 9.648032 7.335087 6.190038 5.939845 26 C 11.280837 10.866061 8.499038 7.333469 7.180809 27 C 12.570753 12.058860 9.709665 8.584826 8.346715 28 C 12.874728 12.167458 9.904968 8.852592 8.465645 29 C 11.940604 11.100751 8.933455 7.939704 7.450640 30 C 10.577305 9.797480 7.604984 6.570284 6.121329 31 C 14.269986 13.503946 11.266847 10.247658 9.819871 32 H 1.080236 3.137226 4.463162 4.871249 5.415291 33 H 3.151148 1.079554 2.875934 4.062161 4.426034 34 H 5.111413 5.455377 4.160073 2.758439 2.217991 35 H 7.357931 6.902356 6.352154 5.383922 3.811580 36 H 5.944012 4.883080 2.756832 2.175855 2.211829 37 H 9.280394 9.329739 7.031202 5.733945 5.865828 38 H 11.216999 10.979263 8.583643 7.387445 7.379611 39 H 13.424739 12.994874 10.614521 9.476350 9.296441 40 H 12.362270 11.380577 9.328243 8.420027 7.829776 41 H 9.898650 8.991818 6.910754 5.949472 5.391907 42 H 4.146411 2.666620 1.086123 2.177527 2.913914 43 H 3.904324 3.175796 1.092841 2.119792 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412488 1.446709 0.000000 19 C 2.781828 2.387769 1.353005 0.000000 20 C 2.439716 2.728370 2.347079 1.338353 0.000000 21 C 2.639225 3.739878 4.070969 3.655336 2.644569 22 C 3.098707 4.144580 4.660768 4.595728 3.858133 23 C 4.749009 5.604982 6.334494 6.635170 6.124401 24 C 4.811392 5.542657 5.966599 6.145820 5.721622 25 C 6.043950 6.588913 6.820155 7.023063 6.761750 26 C 7.161129 7.706968 8.047606 8.346247 8.090300 27 C 8.347421 8.780913 8.986852 9.287709 9.134576 28 C 8.575583 8.889823 8.868600 9.090864 9.046415 29 C 7.677607 7.950228 7.780215 7.900426 7.887816 30 C 6.370735 6.748974 6.679491 6.776593 6.657954 31 C 9.930841 10.168213 10.061419 10.287585 10.318175 32 H 5.552586 6.185626 6.878981 6.532076 5.709916 33 H 5.514333 6.117259 6.007292 4.923629 3.922203 34 H 1.082048 2.112145 3.396917 3.863785 3.430030 35 H 3.309499 2.182002 1.088730 2.160649 3.326698 36 H 3.478094 4.393593 4.389308 3.711920 2.709435 37 H 5.579434 6.380674 7.197259 7.603379 7.135740 38 H 7.264131 7.900853 8.421276 8.772872 8.435980 39 H 9.232925 9.676659 9.953496 10.304646 10.143016 40 H 8.135331 8.303497 7.946594 7.991597 8.076153 41 H 5.778282 6.116208 5.891904 5.864598 5.767100 42 H 4.308443 5.250512 5.277286 4.279115 2.972927 43 H 4.677028 5.874030 6.294268 5.557452 4.223574 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.889246 2.423844 0.000000 24 C 3.612438 2.217130 1.367465 0.000000 25 C 4.864652 3.588805 2.539609 1.475930 0.000000 26 C 6.093736 4.721154 3.028610 2.508383 1.400587 27 C 7.279503 5.973870 4.409862 3.779600 2.421906 28 C 7.451409 6.309434 5.209333 4.270314 2.794514 29 C 6.492416 5.521796 4.950470 3.765377 2.422025 30 C 5.132772 4.136954 3.768390 2.486258 1.400036 31 C 8.829588 7.727411 6.620469 5.705550 4.229765 32 H 6.297053 7.320486 9.048922 9.455295 10.881068 33 H 5.004241 6.457195 8.793363 8.604246 9.780491 34 H 2.955120 3.066149 4.302757 4.668335 5.993424 35 H 4.916753 5.316830 6.744165 6.290513 6.954548 36 H 1.085129 2.129934 4.480062 3.913371 4.952060 37 H 4.931858 3.482863 1.080094 2.211295 2.943435 38 H 6.288316 4.840447 2.737644 2.738091 2.162679 39 H 8.220294 6.865256 5.071065 4.653253 3.404501 40 H 6.953426 6.157560 5.889795 4.632796 3.404734 41 H 4.484235 3.744113 4.035088 2.678957 2.147580 42 H 2.758802 4.154201 6.486342 6.218794 7.371944 43 H 3.081957 4.118639 6.094780 6.157269 7.448094 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408087 1.399789 0.000000 29 C 2.788330 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914072 13.229636 13.601015 12.716240 11.343638 33 H 11.051749 12.176314 12.170687 11.035435 9.787387 34 H 6.966135 8.225435 8.627727 7.874539 6.548980 35 H 8.135608 8.953958 8.743175 7.664202 6.696384 36 H 6.254276 7.324232 7.326288 6.256832 4.969244 37 H 2.922789 4.252807 5.282604 5.303614 4.304189 38 H 1.084274 2.131149 3.384658 3.872443 3.401987 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407881 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612768 9.734915 9.782082 8.715202 7.447394 43 H 8.515125 9.743157 10.027343 9.145540 7.828130 31 32 33 34 35 31 C 0.000000 32 H 15.008775 0.000000 33 H 13.459423 4.166778 0.000000 34 H 10.014475 5.505073 6.080306 0.000000 35 H 9.845675 7.895454 7.002142 4.191046 0.000000 36 H 8.644338 6.866967 4.866067 3.964625 5.170741 37 H 6.622289 9.745368 9.771673 5.007312 7.547350 38 H 4.583020 11.782023 11.258139 6.909652 8.579245 39 H 2.675574 14.046865 13.148587 9.030515 9.907937 40 H 2.676266 13.178791 11.221722 8.456101 7.752635 41 H 4.596074 10.709176 8.915598 6.111996 5.939253 42 H 11.090709 5.195539 2.573252 4.784618 6.269202 43 H 11.391916 4.810916 3.530571 4.754608 7.325200 36 37 38 39 40 36 H 0.000000 37 H 5.552094 0.000000 38 H 6.591048 2.279948 0.000000 39 H 8.313210 4.706319 2.453945 0.000000 40 H 6.588387 6.321212 4.956457 4.302970 0.000000 41 H 4.192273 4.776098 4.296114 4.955309 2.475528 42 H 2.492067 7.491973 8.824302 10.689312 8.994970 43 H 3.226167 6.971180 8.516668 10.593771 9.603726 41 42 43 41 H 0.000000 42 H 6.655178 0.000000 43 H 7.230220 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257183 0.0643489 0.0619506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7255690630 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6914253929 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= 0.000020 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1972 728. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3243 239. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 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 0.000001351 -0.000000317 -0.000000101 2 9 -0.000000200 -0.000001744 -0.000000025 3 9 -0.000001245 0.000001159 0.000000234 4 8 0.000001123 0.000000612 -0.000000134 5 1 0.000001272 0.000000754 -0.000000050 6 7 0.000000144 0.000002045 -0.000000031 7 7 0.000001145 0.000001431 -0.000000062 8 7 0.000000499 0.000001759 0.000000054 9 7 -0.000000022 -0.000000102 0.000000028 10 7 -0.000001097 -0.000001947 0.000000036 11 6 0.000000757 0.000001568 -0.000000026 12 6 -0.000000482 0.000002218 0.000000062 13 6 0.000000303 0.000001735 -0.000000062 14 6 0.000000430 0.000000913 0.000000091 15 6 -0.000000312 0.000000388 -0.000000154 16 6 0.000000079 -0.000000500 0.000000056 17 6 -0.000000505 -0.000000998 0.000000023 18 6 -0.000001335 -0.000001048 0.000000027 19 6 -0.000001317 -0.000000017 0.000000094 20 6 -0.000001071 0.000000263 0.000000133 21 6 0.000000146 0.000000554 0.000000044 22 6 0.000000376 0.000000067 -0.000000053 23 6 0.000001176 -0.000000695 -0.000000144 24 6 0.000000516 -0.000000572 -0.000000020 25 6 0.000000116 -0.000000864 -0.000000034 26 6 0.000000620 -0.000001234 -0.000000115 27 6 0.000000279 -0.000001641 -0.000000023 28 6 -0.000000481 -0.000001469 -0.000000074 29 6 -0.000000961 -0.000000957 -0.000000071 30 6 -0.000000681 -0.000000829 0.000000013 31 6 -0.000000967 -0.000001621 0.000000241 32 1 0.000001200 0.000001419 -0.000000062 33 1 -0.000000705 0.000002418 0.000000109 34 1 0.000000648 -0.000000656 -0.000000054 35 1 -0.000001671 -0.000001380 0.000000057 36 1 -0.000000439 0.000000916 0.000000031 37 1 0.000001669 -0.000001057 -0.000000158 38 1 0.000001247 -0.000001262 -0.000000085 39 1 0.000000668 -0.000001774 -0.000000054 40 1 -0.000001632 -0.000000995 0.000000109 41 1 -0.000001053 -0.000000518 0.000000072 42 1 -0.000000285 0.000001907 0.000000063 43 1 0.000000697 0.000002071 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002418 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 0.000000381 RMS 0.000000087 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= -8.64D-12 DEPred=-1.88D-11 R= 4.59D-01 Trust test= 4.59D-01 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.66099888D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51569 0.48431 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 0.00000 0.00000 0.00000 0.00000 3.29246 R2 3.23951 -0.00000 -0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 -0.00000 -0.00000 -0.00000 -0.00000 2.53807 R4 2.55200 -0.00000 0.00000 0.00000 0.00000 2.55200 R5 1.84815 -0.00000 -0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 0.00000 -0.00000 -0.00000 -0.00000 2.59916 R7 2.56054 0.00000 0.00000 0.00000 0.00000 2.56054 R8 2.50022 0.00000 -0.00000 -0.00000 -0.00000 2.50022 R9 2.55987 -0.00000 0.00000 0.00000 0.00000 2.55987 R10 2.49623 -0.00000 -0.00000 -0.00000 -0.00000 2.49623 R11 2.53272 -0.00000 0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 -0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.60223 -0.00000 -0.00000 -0.00000 -0.00000 2.60223 R15 2.19195 -0.00000 0.00000 0.00000 0.00000 2.19195 R16 2.04135 0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 -0.00000 0.00000 -0.00000 2.04006 R18 2.86827 0.00000 0.00000 0.00000 0.00000 2.86827 R19 2.05248 -0.00000 -0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 0.00000 -0.00000 0.00000 0.00000 2.06517 R21 2.97854 -0.00000 0.00000 0.00000 0.00001 2.97855 R22 2.77334 -0.00000 -0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 -0.00000 0.00000 -0.00000 2.79124 R24 2.77374 -0.00000 -0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 -0.00000 -0.00000 2.99717 R26 2.54527 0.00000 0.00000 -0.00000 -0.00000 2.54527 R27 2.04477 -0.00000 0.00000 0.00000 0.00000 2.04477 R28 2.73388 0.00000 -0.00000 0.00000 -0.00000 2.73388 R29 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 0.00000 -0.00000 0.00000 2.05740 R31 2.52912 -0.00000 0.00000 0.00000 0.00000 2.52912 R32 2.79168 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 0.00000 0.00000 -0.00000 -0.00000 2.58413 R35 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 -0.00000 -0.00000 -0.00000 2.78910 R37 2.64673 0.00000 -0.00000 -0.00000 -0.00000 2.64673 R38 2.64568 -0.00000 -0.00000 -0.00000 -0.00000 2.64568 R39 2.61820 0.00000 0.00000 0.00000 0.00000 2.61820 R40 2.04898 -0.00000 -0.00000 0.00000 0.00000 2.04898 R41 2.64522 0.00000 0.00000 -0.00000 -0.00000 2.64522 R42 2.04832 0.00000 -0.00000 -0.00000 -0.00000 2.04832 R43 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R44 2.71223 0.00000 0.00000 0.00000 0.00000 2.71223 R45 2.61922 -0.00000 0.00000 0.00000 0.00000 2.61922 R46 2.04856 0.00000 -0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 0.00000 0.00000 2.04716 A1 1.55417 -0.00000 -0.00000 -0.00000 -0.00000 1.55417 A2 1.86615 0.00000 0.00000 0.00000 0.00000 1.86615 A3 1.79420 -0.00000 -0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 0.00000 0.00000 0.00000 0.00000 1.79365 A5 1.91029 -0.00000 -0.00000 -0.00000 -0.00000 1.91029 A6 2.09533 -0.00000 -0.00000 -0.00000 -0.00000 2.09533 A7 2.27728 0.00000 0.00000 0.00000 0.00000 2.27729 A8 1.94944 0.00000 -0.00000 -0.00000 -0.00000 1.94943 A9 2.00039 -0.00000 -0.00000 -0.00000 -0.00000 2.00039 A10 2.15890 0.00000 -0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 0.00000 0.00000 0.00000 2.12389 A12 1.92621 0.00000 0.00000 0.00000 0.00000 1.92621 A13 2.21286 -0.00000 0.00000 0.00000 0.00000 2.21286 A14 2.14411 -0.00000 -0.00000 -0.00000 -0.00000 2.14411 A15 1.92439 -0.00000 -0.00000 0.00000 0.00000 1.92440 A16 1.89002 0.00000 0.00000 0.00000 0.00000 1.89002 A17 1.90531 -0.00000 -0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 -0.00000 0.00000 -0.00000 -0.00000 1.96232 A19 1.87555 0.00000 -0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 -0.00000 -0.00000 -0.00000 1.90564 A21 1.97542 0.00000 0.00000 0.00000 0.00000 1.97542 A22 2.00475 0.00000 -0.00000 0.00000 0.00000 2.00475 A23 2.00804 0.00000 0.00000 0.00000 0.00000 2.00804 A24 2.11435 -0.00000 -0.00000 -0.00000 -0.00000 2.11434 A25 2.11269 -0.00000 0.00000 -0.00000 -0.00000 2.11269 A26 2.02454 0.00000 -0.00000 -0.00000 -0.00000 2.02453 A27 2.16552 -0.00000 0.00000 0.00000 0.00000 2.16552 A28 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A29 2.07616 0.00000 0.00000 -0.00000 -0.00000 2.07615 A30 2.09336 -0.00000 -0.00000 0.00000 0.00000 2.09336 A31 2.09809 -0.00000 -0.00000 0.00000 0.00000 2.09810 A32 2.08312 0.00000 0.00000 -0.00000 -0.00000 2.08312 A33 2.10185 0.00000 -0.00000 0.00000 0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 0.00000 0.00000 2.10759 A35 2.07551 -0.00000 0.00000 -0.00000 -0.00000 2.07551 A36 2.08388 0.00000 0.00000 -0.00000 -0.00000 2.08388 A37 2.04220 0.00000 0.00000 0.00000 0.00000 2.04220 A38 2.06090 0.00000 -0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 -0.00000 0.00000 -0.00000 2.16626 A40 2.11886 -0.00000 -0.00000 -0.00000 -0.00000 2.11885 A41 2.05895 -0.00000 -0.00000 -0.00000 -0.00000 2.05895 A42 2.11175 -0.00000 -0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A44 2.19298 0.00000 0.00000 -0.00000 -0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 0.00000 0.00000 2.02696 A46 2.12945 0.00000 -0.00000 -0.00000 -0.00001 2.12945 A47 1.92664 -0.00000 -0.00000 0.00000 0.00000 1.92664 A48 1.94660 -0.00000 0.00000 0.00000 0.00000 1.94660 A49 1.99233 0.00000 0.00000 0.00000 0.00000 1.99233 A50 2.19525 0.00000 -0.00000 -0.00000 -0.00000 2.19525 A51 2.09550 -0.00000 -0.00000 0.00000 0.00000 2.09550 A52 1.93177 0.00000 0.00000 0.00000 0.00000 1.93177 A53 2.10238 -0.00000 0.00000 0.00000 0.00000 2.10238 A54 2.24898 -0.00000 -0.00000 -0.00000 -0.00000 2.24897 A55 1.99704 -0.00000 0.00000 0.00000 0.00000 1.99704 A56 2.07819 -0.00000 0.00000 0.00000 0.00000 2.07819 A57 2.20792 0.00000 -0.00000 -0.00000 -0.00000 2.20792 A58 2.11825 -0.00000 -0.00000 -0.00000 -0.00000 2.11825 A59 2.08788 -0.00000 -0.00000 -0.00000 -0.00000 2.08788 A60 2.07705 0.00000 0.00000 0.00000 0.00000 2.07706 A61 2.10750 0.00000 -0.00000 -0.00000 -0.00000 2.10750 A62 2.10250 0.00000 -0.00000 -0.00000 -0.00000 2.10250 A63 2.07312 -0.00000 0.00000 0.00000 0.00000 2.07312 A64 2.08860 -0.00000 -0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A66 2.09549 0.00000 0.00000 -0.00000 -0.00000 2.09549 A67 2.09702 -0.00000 0.00000 0.00000 0.00000 2.09703 A68 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A69 2.09371 0.00000 -0.00000 0.00000 0.00000 2.09371 A70 2.08846 -0.00000 -0.00000 -0.00000 -0.00000 2.08846 A71 2.09532 0.00000 -0.00000 -0.00000 -0.00000 2.09532 A72 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A73 2.10770 0.00000 0.00000 -0.00000 -0.00000 2.10770 A74 2.07990 -0.00000 -0.00000 -0.00000 -0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 0.00000 0.00000 2.09559 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00666 D2 3.13245 -0.00000 -0.00000 -0.00001 -0.00001 3.13244 D3 -0.00769 0.00000 -0.00000 0.00000 0.00000 -0.00768 D4 3.12291 0.00000 -0.00000 -0.00000 -0.00000 3.12291 D5 -0.84934 0.00000 0.00001 0.00001 0.00002 -0.84932 D6 1.68032 -0.00000 0.00001 0.00001 0.00002 1.68034 D7 2.90251 0.00000 0.00001 0.00001 0.00002 2.90253 D8 -0.00796 0.00000 -0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 0.00000 -0.00000 0.00000 0.00000 3.13446 D10 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D11 -3.13234 0.00000 -0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 0.00000 -0.00000 0.00000 -0.00074 D13 3.11802 0.00000 -0.00000 -0.00000 -0.00000 3.11801 D14 0.00550 -0.00000 -0.00000 0.00000 0.00000 0.00550 D15 -3.13690 -0.00000 -0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D17 3.13527 -0.00000 0.00000 0.00000 0.00000 3.13527 D18 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11981 D19 0.01966 -0.00000 0.00000 0.00000 0.00000 0.01967 D20 -0.84166 -0.00000 -0.00001 -0.00001 -0.00002 -0.84168 D21 -2.99531 -0.00000 -0.00001 -0.00001 -0.00002 -2.99533 D22 1.21493 -0.00000 -0.00001 -0.00001 -0.00002 1.21491 D23 2.27162 -0.00000 -0.00001 -0.00001 -0.00002 2.27160 D24 0.11797 -0.00000 -0.00001 -0.00001 -0.00002 0.11795 D25 -1.95498 -0.00000 -0.00001 -0.00001 -0.00002 -1.95500 D26 -0.00365 0.00000 0.00000 0.00000 0.00000 -0.00365 D27 -3.13043 0.00000 0.00000 0.00001 0.00001 -3.13042 D28 -0.00254 -0.00000 -0.00000 0.00000 -0.00000 -0.00254 D29 -3.13482 -0.00000 -0.00000 0.00000 0.00000 -3.13482 D30 1.17678 -0.00000 -0.00000 -0.00001 -0.00001 1.17677 D31 -1.31006 -0.00000 -0.00000 -0.00001 -0.00001 -1.31007 D32 -2.61581 0.00000 -0.00000 -0.00001 -0.00001 -2.61582 D33 -2.99542 -0.00000 -0.00000 -0.00001 -0.00001 -2.99543 D34 0.80093 -0.00000 -0.00000 -0.00001 -0.00001 0.80092 D35 -0.50483 0.00000 -0.00000 -0.00001 -0.00001 -0.50483 D36 -0.89807 -0.00000 -0.00000 -0.00001 -0.00001 -0.89808 D37 2.89829 -0.00000 -0.00000 -0.00001 -0.00001 2.89827 D38 1.59253 0.00000 -0.00000 -0.00001 -0.00001 1.59252 D39 -0.03306 -0.00000 -0.00000 0.00001 0.00001 -0.03306 D40 -2.58384 -0.00000 -0.00000 0.00001 0.00001 -2.58383 D41 2.44362 -0.00000 -0.00000 0.00001 0.00001 2.44363 D42 -0.10715 -0.00000 -0.00000 0.00001 0.00001 -0.10715 D43 0.08074 0.00000 0.00000 -0.00001 -0.00001 0.08073 D44 2.67714 -0.00000 0.00000 -0.00000 -0.00000 2.67714 D45 -2.39860 -0.00000 -0.00000 -0.00001 -0.00001 -2.39861 D46 0.19780 -0.00000 -0.00000 -0.00001 -0.00001 0.19780 D47 -2.87880 0.00000 0.00000 0.00000 0.00001 -2.87880 D48 0.27920 0.00000 0.00000 0.00000 0.00001 0.27920 D49 -0.25761 0.00000 0.00000 0.00000 0.00001 -0.25760 D50 2.90039 0.00000 0.00000 0.00000 0.00001 2.90040 D51 2.30480 0.00000 0.00001 0.00001 0.00001 2.30481 D52 -0.82038 0.00000 0.00000 0.00001 0.00001 -0.82038 D53 0.02713 -0.00000 -0.00001 -0.00000 -0.00001 0.02712 D54 3.06912 0.00000 -0.00000 -0.00001 -0.00001 3.06911 D55 -2.54456 -0.00000 -0.00001 -0.00000 -0.00001 -2.54457 D56 0.49742 -0.00000 -0.00000 -0.00000 -0.00001 0.49742 D57 1.18261 -0.00000 -0.00001 -0.00000 -0.00001 1.18261 D58 -2.05859 -0.00000 -0.00001 -0.00000 -0.00001 -2.05860 D59 -0.23421 0.00000 -0.00000 -0.00000 -0.00000 -0.23421 D60 -2.57214 0.00000 -0.00000 -0.00000 -0.00000 -2.57215 D61 2.28111 0.00000 -0.00000 -0.00000 -0.00000 2.28111 D62 -0.05683 0.00000 0.00000 0.00000 0.00000 -0.05682 D63 3.12940 -0.00000 -0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 0.00000 -0.00000 -0.00000 -0.00000 -0.20668 D65 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D66 2.91833 0.00000 0.00000 0.00000 0.00000 2.91833 D67 -2.84724 -0.00000 -0.00000 -0.00000 -0.00000 -2.84725 D68 0.46482 0.00000 -0.00000 -0.00000 -0.00000 0.46482 D69 0.48524 -0.00000 -0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 -0.00000 -0.00000 -0.00000 -0.00000 -2.48588 D71 -0.25182 0.00000 0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 0.00000 -0.00000 0.00000 2.70798 D73 2.79024 0.00000 0.00000 0.00000 0.00000 2.79024 D74 -0.24872 0.00000 0.00000 0.00000 0.00000 -0.24871 D75 -0.05477 -0.00000 0.00000 0.00004 0.00004 -0.05473 D76 3.07015 -0.00000 0.00000 0.00004 0.00004 3.07019 D77 1.28104 0.00000 0.00000 0.00004 0.00004 1.28108 D78 -1.87722 -0.00000 0.00000 0.00004 0.00004 -1.87718 D79 -2.67221 0.00000 0.00000 0.00004 0.00004 -2.67217 D80 0.45272 -0.00000 0.00000 0.00004 0.00004 0.45275 D81 0.00751 0.00000 0.00000 -0.00000 -0.00000 0.00751 D82 3.13898 0.00000 0.00000 -0.00000 -0.00000 3.13898 D83 -3.12191 -0.00000 0.00000 0.00001 0.00001 -3.12191 D84 0.00956 0.00000 0.00000 0.00000 0.00001 0.00956 D85 -2.95256 0.00000 0.00001 0.00005 0.00006 -2.95250 D86 0.18960 0.00000 0.00001 0.00005 0.00006 0.18966 D87 0.19958 0.00000 0.00001 0.00005 0.00006 0.19963 D88 -2.94145 0.00000 0.00001 0.00005 0.00006 -2.94139 D89 -3.13207 -0.00000 -0.00000 0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 0.00000 0.00000 0.02179 D91 0.00896 -0.00000 -0.00000 0.00000 0.00000 0.00896 D92 -3.12037 0.00000 0.00000 0.00000 0.00001 -3.12037 D93 3.13406 0.00000 0.00000 -0.00000 0.00000 3.13406 D94 -0.00636 0.00000 0.00000 -0.00000 -0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 -0.00000 -0.00000 -0.00698 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00482 0.00000 0.00000 -0.00000 -0.00000 -0.00482 D98 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D99 3.12471 -0.00000 -0.00000 -0.00000 -0.00000 3.12471 D100 -0.01066 -0.00000 -0.00000 -0.00000 -0.00000 -0.01066 D101 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D102 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D103 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D104 -0.00437 0.00000 0.00000 -0.00000 -0.00000 -0.00438 D105 0.00335 -0.00000 -0.00000 0.00000 0.00000 0.00335 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 -0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-4.790159D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721857 5.243739 7.310638 2 9 0 -1.084173 8.017512 3.886677 3 9 0 3.938012 9.708406 4.055868 4 8 0 3.114083 5.633788 4.849442 5 1 0 3.284119 5.418554 3.910698 6 7 0 5.213007 7.482191 0.928316 7 7 0 4.354744 6.046519 2.436312 8 7 0 4.959635 7.083848 3.063265 9 7 0 2.065442 7.505609 8.473202 10 7 0 -0.534443 9.408739 15.376959 11 6 0 4.530756 6.334502 1.159208 12 6 0 5.460283 7.926964 2.149595 13 6 0 4.959980 7.156824 4.514373 14 6 0 3.561069 6.918528 5.052941 15 6 0 2.448764 8.030815 4.953243 16 6 0 1.090575 7.559663 4.614051 17 6 0 0.150200 8.435743 4.211163 18 6 0 0.392224 9.854551 4.357360 19 6 0 1.681735 10.263506 4.334161 20 6 0 2.691188 9.395245 4.469509 21 6 0 3.116235 7.540158 6.305740 22 6 0 2.335011 6.873578 7.367701 23 6 0 1.062638 5.467358 8.877214 24 6 0 1.343736 6.721192 9.345025 25 6 0 0.941886 7.282059 10.649752 26 6 0 0.408244 6.470589 11.658903 27 6 0 0.024775 7.012430 12.875025 28 6 0 0.177351 8.385450 13.100736 29 6 0 0.716007 9.205966 12.103633 30 6 0 1.093875 8.652891 10.890205 31 6 0 -0.216227 8.951385 14.359609 32 1 0 4.154047 5.693276 0.375736 33 1 0 5.983915 8.833275 2.413880 34 1 0 0.855407 6.507600 4.707252 35 1 0 -0.445326 10.491084 4.637843 36 1 0 3.761084 8.312999 6.711190 37 1 0 0.503704 4.675688 9.354136 38 1 0 0.298456 5.402886 11.505256 39 1 0 -0.386122 6.376940 13.651049 40 1 0 0.834817 10.268842 12.280663 41 1 0 1.511408 9.282091 10.113455 42 1 0 5.357493 8.124328 4.806915 43 1 0 5.603528 6.368685 4.913101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224092 0.000000 3 F 5.952993 5.301895 0.000000 4 O 2.854455 4.922846 4.232154 0.000000 5 H 3.745773 5.083025 4.341829 0.977998 0.000000 6 N 7.611362 6.978033 4.045148 4.816358 4.107774 7 N 5.597821 5.964075 4.025673 2.744592 1.927275 8 N 5.648839 6.170685 2.986181 2.949435 2.509721 9 N 2.566254 5.587337 5.279363 4.211294 5.163082 10 N 9.354339 11.587247 12.176196 11.763954 12.727063 11 C 6.849800 6.465218 4.486113 4.014448 3.156542 12 C 6.914614 6.771673 3.020715 4.248822 3.758895 13 C 4.686623 6.137310 2.786614 2.416453 2.488878 14 C 3.359288 4.913880 2.986580 1.375415 1.905609 15 C 3.722029 3.690445 2.416082 2.489812 2.934047 16 C 3.610208 2.338424 3.610618 2.803389 3.144947 17 C 4.718660 1.343088 3.998913 4.128312 4.360638 18 C 5.634658 2.403332 3.561582 5.046336 5.314193 19 C 5.836017 3.590958 2.340163 4.873543 5.120598 20 C 5.123145 4.060934 1.350459 3.804175 4.059299 21 C 2.868388 4.870643 3.230873 2.398970 3.204001 22 C 1.742294 5.011680 4.644793 2.913015 3.868950 23 C 1.714274 6.001462 7.035598 4.523170 5.440923 24 C 2.542553 6.112999 6.605218 4.952458 5.915561 25 C 3.989084 7.098239 7.638275 6.409277 7.373843 26 C 4.705120 8.063981 8.986038 7.374996 8.331394 27 C 6.080358 9.112099 10.017946 8.709446 9.670725 28 C 6.766172 9.307294 9.884454 9.180408 10.144520 29 C 6.299506 8.495377 8.683333 8.434127 9.384235 30 C 4.982969 7.361862 7.477392 7.048904 7.998227 31 C 8.196999 10.550249 11.135432 10.608519 11.572081 32 H 7.362777 6.720694 5.450808 4.593377 3.650781 33 H 7.418096 7.265842 2.765447 4.940103 4.603225 34 H 3.020877 2.591361 4.491315 2.425981 2.778338 35 H 6.274962 2.662880 4.490537 6.025569 6.337828 36 H 3.733383 5.616201 3.004863 3.326092 4.055622 37 H 2.445907 6.601685 8.074303 5.293798 6.157400 38 H 4.432405 8.172556 9.342229 7.230555 8.160376 39 H 6.777059 9.925810 11.039216 9.501157 10.452924 40 H 7.123178 8.900001 8.808585 9.049963 9.979013 41 H 4.920200 6.863598 6.539458 6.602160 7.519550 42 H 5.271079 6.507942 2.255726 3.352236 3.524670 43 H 4.699048 6.964016 3.829169 2.596432 2.699485 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175146 6.619206 6.149931 0.000000 10 N 15.668696 14.236187 13.682729 7.618607 0.000000 11 C 1.354979 1.320950 2.090666 7.806649 15.402974 12 C 1.323061 2.200113 1.340256 7.189610 14.597793 13 C 3.609666 2.432575 1.452942 4.916536 12.379644 14 C 4.478744 2.870029 2.437648 3.778855 11.382430 15 C 4.913458 3.728959 3.282261 3.579510 10.929412 16 C 5.530379 4.205586 4.195350 3.980745 11.040831 17 C 6.108875 5.151377 5.126008 4.764272 11.229001 18 C 6.373883 5.821779 5.496610 5.025669 11.067475 19 C 5.639625 5.341328 4.740256 4.988476 11.295374 20 C 4.749673 4.256204 3.530712 4.471224 11.374416 21 C 5.772045 4.328665 3.757657 2.408993 9.955202 22 C 7.079474 5.392767 5.045893 1.301639 8.877445 23 C 9.190761 7.256625 7.183427 2.307229 7.767357 24 C 9.294696 7.566483 7.257187 1.377042 6.865471 25 C 10.620209 8.979686 8.586989 2.459619 5.389694 26 C 11.800618 10.040463 9.745576 3.737147 4.831700 27 C 13.033122 11.342325 10.983104 4.876842 3.509231 28 C 13.203845 11.689788 11.194429 5.074749 2.595180 29 C 12.168899 10.801833 10.209799 4.229919 3.509901 30 C 10.843294 9.428401 8.869441 2.846420 4.832565 31 C 14.561412 13.095687 12.565215 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556621 16.150024 33 H 2.150959 3.228113 2.128695 7.337064 14.521073 34 H 5.849689 4.197037 4.458636 4.079533 11.144099 35 H 7.404779 6.902287 6.580437 5.470558 10.793888 36 H 6.019963 4.874828 4.031711 2.575222 9.733845 37 H 10.052285 8.035295 8.076485 3.350152 7.730066 38 H 11.846855 9.955575 9.788740 4.091092 5.632998 39 H 13.944165 12.180119 11.881835 5.839020 3.491786 40 H 12.482378 11.275157 10.588614 4.862783 3.493092 41 H 10.065200 8.802955 8.150321 2.480580 5.648541 42 H 3.934049 3.307954 2.069108 4.966092 12.169242 43 H 4.155829 2.792442 2.085174 5.146355 12.506356 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536847 0.000000 14 C 4.054939 3.612946 1.517825 0.000000 15 C 4.648319 4.115881 2.694935 1.576181 0.000000 16 C 5.027107 5.030189 3.891595 2.589792 1.477062 17 C 5.737501 5.718907 4.986136 3.826821 2.449091 18 C 6.304473 5.854489 5.307239 4.375574 2.812552 19 C 5.799510 4.950674 4.520048 3.903513 2.440595 20 C 4.869317 3.899453 3.187469 2.689091 1.467799 21 C 5.471861 4.787246 2.599103 1.467585 1.586036 22 C 6.607365 6.172971 3.887437 2.619800 2.679878 23 C 8.505727 8.405343 6.089166 4.793028 4.887761 24 C 8.792851 8.376996 6.049975 4.835028 4.714229 25 C 10.190597 9.648030 7.335097 6.190038 5.939826 26 C 11.280834 10.866052 8.499032 7.333464 7.180802 27 C 12.570752 12.058854 9.709665 8.584823 8.346703 28 C 12.874728 12.167460 9.904983 8.852594 8.465620 29 C 11.940604 11.100759 8.933485 7.939710 7.450604 30 C 10.577305 9.797487 7.605013 6.570290 6.121292 31 C 14.269986 13.503949 11.266864 10.247660 9.819844 32 H 1.080236 3.137226 4.463161 4.871253 5.415316 33 H 3.151148 1.079554 2.875935 4.062152 4.426014 34 H 5.111435 5.455372 4.160073 2.758436 2.217991 35 H 7.357952 6.902340 6.352154 5.383926 3.811581 36 H 5.944018 4.883078 2.756828 2.175855 2.211830 37 H 9.280391 9.329731 7.031197 5.733942 5.865833 38 H 11.216995 10.979245 8.583621 7.387434 7.379614 39 H 13.424737 12.994863 10.614512 9.476344 9.296435 40 H 12.362272 11.380592 9.328285 8.420037 7.829730 41 H 9.898651 8.991833 6.910798 5.949483 5.391857 42 H 4.146412 2.666621 1.086123 2.177527 2.913908 43 H 3.904320 3.175802 1.092841 2.119793 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412487 1.446709 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639222 3.739879 4.070975 3.655344 2.644571 22 C 3.098697 4.144574 4.660770 4.595732 3.858132 23 C 4.749008 5.604988 6.334508 6.635183 6.124404 24 C 4.811366 5.542631 5.966584 6.145812 5.721612 25 C 6.043911 6.588869 6.820121 7.023041 6.761732 26 C 7.161117 7.706962 8.047608 8.346248 8.090293 27 C 8.347399 8.780892 8.986839 9.287700 9.134564 28 C 8.575530 8.889757 8.868543 9.090826 9.046389 29 C 7.677528 7.950123 7.780118 7.900362 7.887776 30 C 6.370656 6.748873 6.679398 6.776532 6.657916 31 C 9.930786 10.168142 10.061356 10.287542 10.318146 32 H 5.552619 6.185662 6.879016 6.532109 5.709948 33 H 5.514310 6.117229 6.007257 4.923595 3.922177 34 H 1.082048 2.112146 3.396917 3.863787 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478093 4.393597 4.389319 3.711932 2.709441 37 H 5.579438 6.380686 7.197278 7.603395 7.135747 38 H 7.264147 7.900886 8.421314 8.772895 8.435984 39 H 9.232919 9.676661 9.953504 10.304651 10.143011 40 H 8.135232 8.303360 7.946462 7.991508 8.076102 41 H 5.778175 6.116065 5.891767 5.864506 5.767046 42 H 4.308438 5.250505 5.277279 4.279109 2.972920 43 H 4.677030 5.874031 6.294268 5.557451 4.223573 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.889246 2.423843 0.000000 24 C 3.612439 2.217129 1.367465 0.000000 25 C 4.864653 3.588804 2.539609 1.475930 0.000000 26 C 6.093731 4.721150 3.028613 2.508382 1.400587 27 C 7.279500 5.973867 4.409863 3.779600 2.421906 28 C 7.451411 6.309433 5.209331 4.270313 2.794514 29 C 6.492423 5.521798 4.950466 3.765376 2.422025 30 C 5.132780 4.136957 3.768385 2.486257 1.400035 31 C 8.829590 7.727410 6.620467 5.705549 4.229765 32 H 6.297061 7.320490 9.048921 9.455295 10.881067 33 H 5.004230 6.457186 8.793352 8.604239 9.780487 34 H 2.955111 3.066131 4.302747 4.668300 5.993378 35 H 4.916763 5.316836 6.744186 6.290500 6.954513 36 H 1.085129 2.129935 4.480061 3.913376 4.952069 37 H 4.931858 3.482862 1.080094 2.211294 2.943432 38 H 6.288304 4.840439 2.737651 2.738090 2.162679 39 H 8.220288 6.865251 5.071069 4.653252 3.404501 40 H 6.953437 6.157565 5.889789 4.632796 3.404734 41 H 4.484250 3.744119 4.035080 2.678956 2.147580 42 H 2.758799 4.154202 6.486340 6.218801 7.371957 43 H 3.081951 4.118638 6.094773 6.157276 7.448109 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914072 13.229636 13.601012 12.716236 11.343634 33 H 11.051736 12.176304 12.170687 11.035445 9.787396 34 H 6.966117 8.225407 8.627668 7.874456 6.548897 35 H 8.135616 8.953948 8.743111 7.664088 6.696277 36 H 6.254269 7.324230 7.326301 6.256861 4.969275 37 H 2.922795 4.252809 5.282599 5.303604 4.304178 38 H 1.084274 2.131150 3.384658 3.872443 3.401986 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612762 9.734916 9.782102 8.715240 7.447432 43 H 8.515117 9.743158 10.027368 9.145587 7.828176 31 32 33 34 35 31 C 0.000000 32 H 15.008772 0.000000 33 H 13.459426 4.166778 0.000000 34 H 10.014413 5.505104 6.080289 0.000000 35 H 9.845602 7.895489 7.002105 4.191046 0.000000 36 H 8.644353 6.866975 4.866060 3.964618 5.170755 37 H 6.622283 9.745365 9.771663 5.007307 7.547377 38 H 4.583020 11.782025 11.258114 6.909663 8.579296 39 H 2.675573 14.046866 13.148571 9.030502 9.907955 40 H 2.676266 13.178785 11.221742 8.456000 7.752475 41 H 4.596075 10.709169 8.915616 6.111888 5.939091 42 H 11.090732 5.195541 2.573252 4.784613 6.269196 43 H 11.391944 4.810909 3.530581 4.754611 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552091 0.000000 38 H 6.591025 2.279969 0.000000 39 H 8.313199 4.706326 2.453947 0.000000 40 H 6.588429 6.321200 4.956458 4.302970 0.000000 41 H 4.192325 4.776084 4.296114 4.955309 2.475529 42 H 2.492064 7.491969 8.824277 10.689302 8.995024 43 H 3.226156 6.971172 8.516634 10.593758 9.603792 41 42 43 41 H 0.000000 42 H 6.655235 0.000000 43 H 7.230288 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257191 0.0643492 0.0619505 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.7259820186 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.6918383438 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-64300.chk" B after Tr= -0.000035 0.000036 -0.000023 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 486. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1217 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 978. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3126 2944. Error on total polarization charges = 0.00965 SCF Done: E(RwB97XD) = -1754.31405522 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001519 -0.000000078 0.000000030 2 9 -0.000000332 -0.000001789 -0.000000048 3 9 -0.000001392 0.000001112 0.000000238 4 8 0.000000850 0.000000344 -0.000000006 5 1 0.000001288 0.000000721 -0.000000156 6 7 0.000000009 0.000001890 -0.000000005 7 7 0.000000784 0.000001506 0.000000048 8 7 0.000000276 0.000001673 -0.000000207 9 7 0.000000126 -0.000000184 0.000000027 10 7 -0.000001110 -0.000001997 0.000000036 11 6 0.000000965 0.000001681 -0.000000181 12 6 -0.000000070 0.000002258 0.000000347 13 6 0.000000367 0.000001482 0.000000172 14 6 0.000001104 0.000001951 -0.000000025 15 6 -0.000000665 -0.000000416 0.000000054 16 6 0.000000198 -0.000000607 -0.000000084 17 6 -0.000000349 -0.000000716 0.000000014 18 6 -0.000001441 -0.000001139 0.000000123 19 6 -0.000001291 -0.000000298 0.000000230 20 6 -0.000000749 0.000000784 -0.000000274 21 6 -0.000000357 0.000000395 0.000000308 22 6 0.000000548 0.000000146 -0.000000355 23 6 0.000000860 -0.000000692 0.000000020 24 6 0.000000573 -0.000000710 -0.000000047 25 6 0.000000188 -0.000000943 -0.000000001 26 6 0.000000509 -0.000001218 0.000000047 27 6 0.000000309 -0.000001602 -0.000000189 28 6 -0.000000519 -0.000001406 0.000000084 29 6 -0.000000984 -0.000001121 0.000000047 30 6 -0.000000623 -0.000000658 0.000000061 31 6 -0.000000891 -0.000001597 -0.000000053 32 1 0.000001142 0.000001454 -0.000000066 33 1 -0.000000677 0.000002416 0.000000016 34 1 0.000000620 -0.000000652 -0.000000045 35 1 -0.000001656 -0.000001332 0.000000094 36 1 -0.000000430 0.000001035 -0.000000080 37 1 0.000001667 -0.000001116 -0.000000145 38 1 0.000001169 -0.000001291 -0.000000133 39 1 0.000000599 -0.000001799 -0.000000095 40 1 -0.000001566 -0.000000983 0.000000090 41 1 -0.000001001 -0.000000506 0.000000114 42 1 -0.000000224 0.000001896 0.000000053 43 1 0.000000660 0.000002105 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002416 RMS 0.000000916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000083 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= 1.77D-11 DEPred=-4.79D-11 R=-3.70D-01 Trust test=-3.70D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00139 0.00216 0.00301 0.01028 0.01099 Eigenvalues --- 0.01272 0.01435 0.01517 0.01609 0.01809 Eigenvalues --- 0.01896 0.01908 0.01998 0.02056 0.02098 Eigenvalues --- 0.02106 0.02152 0.02159 0.02186 0.02192 Eigenvalues --- 0.02206 0.02212 0.02227 0.02285 0.02388 Eigenvalues --- 0.02478 0.02537 0.02580 0.02615 0.02793 Eigenvalues --- 0.02882 0.03378 0.04728 0.05358 0.05472 Eigenvalues --- 0.05757 0.06383 0.06754 0.07063 0.07154 Eigenvalues --- 0.08172 0.08582 0.09225 0.10360 0.12487 Eigenvalues --- 0.13157 0.15485 0.15718 0.15896 0.15974 Eigenvalues --- 0.16001 0.16004 0.16011 0.16032 0.16175 Eigenvalues --- 0.16687 0.17862 0.18746 0.20595 0.21384 Eigenvalues --- 0.22004 0.22349 0.22813 0.23019 0.23868 Eigenvalues --- 0.23934 0.24418 0.24622 0.24929 0.25006 Eigenvalues --- 0.25092 0.25599 0.25988 0.26059 0.28334 Eigenvalues --- 0.29121 0.30190 0.30557 0.31738 0.32678 Eigenvalues --- 0.33269 0.33980 0.34285 0.34927 0.35057 Eigenvalues --- 0.35132 0.35251 0.35307 0.35399 0.35420 Eigenvalues --- 0.35476 0.35540 0.35612 0.35746 0.35882 Eigenvalues --- 0.36009 0.36113 0.36636 0.40563 0.41777 Eigenvalues --- 0.42416 0.42583 0.44404 0.45843 0.46562 Eigenvalues --- 0.46687 0.47945 0.48446 0.49139 0.50292 Eigenvalues --- 0.50581 0.51249 0.52378 0.53218 0.53561 Eigenvalues --- 0.56749 0.56778 0.57475 0.59612 0.63283 Eigenvalues --- 0.64978 0.67739 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-8.86073664D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39844 0.60156 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00000 -0.00000 0.00000 -0.00000 3.29246 R2 3.23951 0.00000 0.00000 -0.00000 -0.00000 3.23951 R3 2.53807 0.00000 0.00000 0.00000 0.00000 2.53807 R4 2.55200 -0.00000 -0.00000 0.00000 0.00000 2.55200 R5 1.84815 0.00000 0.00000 -0.00000 -0.00000 1.84815 R6 2.59916 0.00000 0.00000 -0.00000 0.00000 2.59916 R7 2.56054 -0.00000 -0.00000 0.00000 -0.00000 2.56054 R8 2.50022 0.00000 0.00000 0.00000 0.00000 2.50022 R9 2.55987 0.00000 -0.00000 0.00000 0.00000 2.55987 R10 2.49623 0.00000 0.00000 -0.00000 0.00000 2.49623 R11 2.53272 -0.00000 -0.00000 0.00000 0.00000 2.53272 R12 2.74566 0.00000 0.00000 -0.00000 -0.00000 2.74566 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.60223 0.00000 0.00000 -0.00000 0.00000 2.60223 R15 2.19195 -0.00000 -0.00000 0.00000 0.00000 2.19195 R16 2.04135 -0.00000 0.00000 -0.00000 -0.00000 2.04135 R17 2.04006 -0.00000 0.00000 -0.00000 -0.00000 2.04006 R18 2.86827 -0.00000 -0.00000 0.00000 -0.00000 2.86827 R19 2.05247 -0.00000 0.00000 -0.00000 -0.00000 2.05247 R20 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R21 2.97855 -0.00000 -0.00000 0.00001 0.00000 2.97855 R22 2.77333 0.00000 0.00000 -0.00000 -0.00000 2.77333 R23 2.79124 -0.00000 0.00000 -0.00000 -0.00000 2.79124 R24 2.77374 0.00000 0.00000 -0.00000 -0.00000 2.77374 R25 2.99717 0.00000 0.00000 0.00000 0.00000 2.99718 R26 2.54527 0.00000 0.00000 0.00000 0.00000 2.54527 R27 2.04477 0.00000 -0.00000 -0.00000 -0.00000 2.04477 R28 2.73388 -0.00000 0.00000 -0.00000 -0.00000 2.73388 R29 2.55681 0.00000 -0.00000 0.00000 0.00000 2.55681 R30 2.05740 0.00000 -0.00000 0.00000 0.00000 2.05740 R31 2.52912 -0.00000 -0.00000 0.00000 0.00000 2.52912 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58413 -0.00000 0.00000 0.00000 0.00000 2.58413 R35 2.04108 0.00000 0.00000 -0.00000 -0.00000 2.04108 R36 2.78910 -0.00000 0.00000 0.00000 0.00000 2.78910 R37 2.64673 0.00000 0.00000 0.00000 0.00000 2.64673 R38 2.64568 0.00000 0.00000 0.00000 0.00000 2.64568 R39 2.61820 -0.00000 -0.00000 -0.00000 -0.00000 2.61820 R40 2.04898 0.00000 -0.00000 -0.00000 -0.00000 2.04898 R41 2.64522 0.00000 0.00000 0.00000 0.00000 2.64522 R42 2.04832 0.00000 0.00000 -0.00000 0.00000 2.04832 R43 2.64400 -0.00000 -0.00000 0.00000 -0.00000 2.64400 R44 2.71223 -0.00000 -0.00000 0.00000 -0.00000 2.71223 R45 2.61922 -0.00000 -0.00000 -0.00000 -0.00000 2.61922 R46 2.04856 0.00000 0.00000 -0.00000 -0.00000 2.04856 R47 2.04716 -0.00000 -0.00000 -0.00000 -0.00000 2.04716 A1 1.55417 0.00000 0.00000 0.00000 0.00000 1.55417 A2 1.86615 0.00000 -0.00000 0.00000 0.00000 1.86616 A3 1.79420 0.00000 0.00000 -0.00000 -0.00000 1.79420 A4 1.79365 -0.00000 -0.00000 -0.00000 -0.00000 1.79365 A5 1.91029 0.00000 0.00000 -0.00000 0.00000 1.91029 A6 2.09533 0.00000 0.00000 -0.00000 -0.00000 2.09532 A7 2.27729 -0.00000 -0.00000 0.00000 0.00000 2.27729 A8 1.94943 0.00000 0.00000 0.00000 0.00000 1.94944 A9 2.00039 -0.00000 0.00000 0.00000 0.00000 2.00039 A10 2.15890 0.00000 0.00000 -0.00000 -0.00000 2.15890 A11 2.12389 0.00000 -0.00000 -0.00000 -0.00000 2.12389 A12 1.92621 -0.00000 -0.00000 0.00000 -0.00000 1.92621 A13 2.21286 -0.00000 -0.00000 0.00000 -0.00000 2.21286 A14 2.14411 0.00000 0.00000 -0.00000 0.00000 2.14411 A15 1.92440 -0.00000 -0.00000 -0.00000 -0.00000 1.92439 A16 1.89002 -0.00000 -0.00000 0.00000 0.00000 1.89003 A17 1.90531 0.00000 0.00000 -0.00000 -0.00000 1.90531 A18 1.96232 0.00000 0.00000 0.00000 0.00000 1.96232 A19 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87555 A20 1.90564 -0.00000 0.00000 -0.00000 0.00000 1.90564 A21 1.97542 0.00000 -0.00000 -0.00000 -0.00000 1.97542 A22 2.00475 -0.00000 -0.00000 -0.00000 -0.00000 2.00475 A23 2.00804 -0.00000 -0.00000 -0.00000 -0.00000 2.00804 A24 2.11434 0.00000 0.00000 0.00000 0.00000 2.11434 A25 2.11269 0.00000 0.00000 0.00000 0.00001 2.11269 A26 2.02453 0.00000 0.00000 -0.00000 0.00000 2.02454 A27 2.16552 -0.00000 -0.00000 -0.00000 -0.00000 2.16552 A28 1.95272 0.00000 -0.00000 0.00000 0.00000 1.95272 A29 2.07615 0.00000 0.00000 0.00000 0.00001 2.07616 A30 2.09336 -0.00000 -0.00000 -0.00000 -0.00001 2.09335 A31 2.09810 -0.00000 -0.00000 -0.00000 -0.00000 2.09809 A32 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A33 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A34 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A35 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 A36 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A37 2.04220 -0.00000 -0.00000 0.00000 0.00000 2.04220 A38 2.06090 0.00000 0.00000 -0.00000 -0.00000 2.06090 A39 2.16626 -0.00000 0.00000 -0.00000 -0.00000 2.16626 A40 2.11885 0.00000 0.00000 -0.00001 -0.00000 2.11885 A41 2.05895 0.00000 0.00000 -0.00000 -0.00000 2.05894 A42 2.11175 0.00000 0.00000 -0.00000 -0.00000 2.11175 A43 2.10810 -0.00000 -0.00000 0.00001 0.00000 2.10810 A44 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A45 2.02696 -0.00000 -0.00000 -0.00000 -0.00000 2.02696 A46 2.12945 -0.00000 0.00000 0.00000 0.00001 2.12946 A47 1.92664 0.00000 -0.00000 -0.00000 -0.00000 1.92664 A48 1.94660 0.00000 -0.00000 -0.00000 -0.00000 1.94660 A49 1.99233 -0.00000 -0.00000 -0.00000 -0.00000 1.99233 A50 2.19525 0.00000 0.00000 0.00000 0.00000 2.19525 A51 2.09550 0.00000 -0.00000 -0.00000 -0.00000 2.09550 A52 1.93177 -0.00000 -0.00000 -0.00000 -0.00000 1.93177 A53 2.10238 0.00000 -0.00000 -0.00000 -0.00000 2.10238 A54 2.24897 0.00000 0.00000 0.00000 0.00000 2.24898 A55 1.99704 0.00000 -0.00000 -0.00000 -0.00000 1.99704 A56 2.07819 0.00000 -0.00000 -0.00000 -0.00000 2.07819 A57 2.20792 -0.00000 0.00000 0.00000 0.00000 2.20792 A58 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A59 2.08788 0.00000 0.00000 -0.00000 0.00000 2.08788 A60 2.07706 0.00000 -0.00000 -0.00000 -0.00000 2.07705 A61 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A62 2.10250 0.00000 0.00000 0.00000 0.00000 2.10250 A63 2.07312 0.00000 -0.00000 -0.00000 -0.00000 2.07312 A64 2.08860 -0.00000 0.00000 -0.00000 -0.00000 2.08860 A65 2.09908 -0.00000 -0.00000 -0.00000 -0.00000 2.09908 A66 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A67 2.09703 0.00000 -0.00000 0.00000 -0.00000 2.09703 A68 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A69 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A70 2.08846 -0.00000 0.00000 -0.00000 0.00000 2.08846 A71 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A72 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A73 2.10770 -0.00000 0.00000 0.00000 0.00000 2.10770 A74 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A75 2.09559 -0.00000 -0.00000 -0.00000 -0.00000 2.09559 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D1 0.00666 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.13244 0.00000 0.00000 0.00000 0.00001 3.13245 D3 -0.00768 -0.00000 -0.00000 -0.00000 -0.00001 -0.00769 D4 3.12291 -0.00000 0.00000 0.00000 0.00000 3.12291 D5 -0.84932 -0.00000 -0.00001 0.00002 0.00001 -0.84931 D6 1.68034 0.00000 -0.00001 0.00002 0.00001 1.68034 D7 2.90253 -0.00000 -0.00001 0.00001 0.00000 2.90253 D8 -0.00796 0.00000 0.00000 -0.00000 -0.00000 -0.00796 D9 3.13446 -0.00000 -0.00000 -0.00000 -0.00000 3.13446 D10 0.00703 -0.00000 -0.00000 0.00000 0.00000 0.00704 D11 -3.13234 -0.00000 0.00000 -0.00000 -0.00000 -3.13234 D12 -0.00074 0.00000 -0.00000 0.00000 0.00000 -0.00073 D13 3.11801 0.00000 0.00000 -0.00001 -0.00001 3.11801 D14 0.00550 -0.00000 -0.00000 -0.00000 -0.00000 0.00550 D15 -3.13690 0.00000 0.00000 -0.00000 -0.00000 -3.13690 D16 -0.00421 -0.00000 0.00000 -0.00001 -0.00001 -0.00421 D17 3.13527 -0.00000 -0.00000 -0.00000 -0.00000 3.13527 D18 -3.11981 -0.00000 -0.00000 0.00001 0.00001 -3.11980 D19 0.01967 -0.00000 -0.00000 0.00001 0.00001 0.01968 D20 -0.84168 0.00000 0.00001 -0.00003 -0.00002 -0.84170 D21 -2.99533 0.00000 0.00001 -0.00003 -0.00002 -2.99536 D22 1.21491 0.00000 0.00001 -0.00004 -0.00002 1.21489 D23 2.27160 0.00000 0.00001 -0.00005 -0.00004 2.27157 D24 0.11795 -0.00000 0.00001 -0.00005 -0.00004 0.11791 D25 -1.95500 -0.00000 0.00001 -0.00005 -0.00004 -1.95503 D26 -0.00365 -0.00000 -0.00000 -0.00000 -0.00000 -0.00365 D27 -3.13042 -0.00000 -0.00000 0.00000 -0.00000 -3.13042 D28 -0.00254 -0.00000 0.00000 -0.00000 -0.00000 -0.00254 D29 -3.13482 0.00000 -0.00000 -0.00000 -0.00000 -3.13483 D30 1.17677 0.00000 0.00001 -0.00000 0.00000 1.17677 D31 -1.31007 0.00000 0.00001 0.00000 0.00001 -1.31006 D32 -2.61582 0.00000 0.00000 0.00000 0.00001 -2.61582 D33 -2.99543 0.00000 0.00001 0.00000 0.00001 -2.99542 D34 0.80092 0.00000 0.00001 0.00001 0.00001 0.80093 D35 -0.50483 -0.00000 0.00000 0.00000 0.00001 -0.50483 D36 -0.89808 0.00000 0.00001 0.00000 0.00001 -0.89807 D37 2.89827 0.00000 0.00001 0.00001 0.00001 2.89829 D38 1.59252 -0.00000 0.00000 0.00000 0.00001 1.59253 D39 -0.03306 -0.00000 -0.00000 -0.00001 -0.00001 -0.03307 D40 -2.58383 -0.00000 -0.00000 -0.00001 -0.00001 -2.58384 D41 2.44363 -0.00000 -0.00000 -0.00001 -0.00002 2.44362 D42 -0.10715 -0.00000 -0.00000 -0.00001 -0.00002 -0.10716 D43 0.08073 0.00000 0.00000 0.00001 0.00001 0.08074 D44 2.67714 0.00000 0.00000 0.00000 0.00001 2.67714 D45 -2.39861 0.00000 0.00001 0.00000 0.00001 -2.39860 D46 0.19780 0.00000 0.00000 0.00000 0.00001 0.19780 D47 -2.87880 0.00000 -0.00000 0.00001 0.00001 -2.87879 D48 0.27920 0.00000 -0.00000 0.00001 0.00001 0.27921 D49 -0.25760 -0.00000 -0.00000 0.00001 0.00001 -0.25759 D50 2.90040 -0.00000 -0.00000 0.00001 0.00000 2.90040 D51 2.30481 -0.00000 -0.00001 0.00001 0.00001 2.30482 D52 -0.82038 -0.00000 -0.00001 0.00001 0.00000 -0.82037 D53 0.02712 -0.00000 0.00001 -0.00002 -0.00002 0.02711 D54 3.06911 0.00000 0.00001 -0.00001 -0.00001 3.06910 D55 -2.54457 -0.00000 0.00000 -0.00002 -0.00002 -2.54458 D56 0.49742 0.00000 0.00000 -0.00001 -0.00001 0.49741 D57 1.18261 -0.00000 0.00001 -0.00003 -0.00002 1.18258 D58 -2.05860 0.00000 0.00001 -0.00002 -0.00001 -2.05861 D59 -0.23421 -0.00000 0.00000 -0.00001 -0.00000 -0.23422 D60 -2.57215 -0.00000 0.00000 -0.00001 -0.00000 -2.57215 D61 2.28111 -0.00000 0.00000 -0.00000 -0.00000 2.28111 D62 -0.05682 -0.00000 -0.00000 -0.00000 -0.00000 -0.05683 D63 3.12939 0.00000 0.00000 -0.00000 -0.00000 3.12939 D64 -0.20668 -0.00000 0.00000 -0.00000 -0.00000 -0.20669 D65 -0.02878 -0.00000 -0.00000 0.00000 0.00000 -0.02878 D66 2.91833 -0.00000 -0.00000 0.00000 0.00000 2.91833 D67 -2.84725 0.00000 0.00000 -0.00000 -0.00000 -2.84725 D68 0.46482 -0.00000 0.00000 -0.00001 -0.00001 0.46481 D69 0.48524 0.00000 0.00000 -0.00000 -0.00000 0.48524 D70 -2.48588 0.00000 0.00000 -0.00001 -0.00000 -2.48589 D71 -0.25182 0.00000 -0.00000 0.00000 0.00000 -0.25182 D72 2.70798 0.00000 -0.00000 0.00001 0.00000 2.70799 D73 2.79024 0.00000 -0.00000 0.00001 0.00001 2.79025 D74 -0.24871 -0.00000 -0.00000 0.00000 0.00000 -0.24871 D75 -0.05473 -0.00000 -0.00003 -0.00003 -0.00005 -0.05478 D76 3.07019 -0.00000 -0.00002 -0.00003 -0.00005 3.07014 D77 1.28108 -0.00000 -0.00003 -0.00002 -0.00005 1.28103 D78 -1.87718 -0.00000 -0.00002 -0.00002 -0.00005 -1.87723 D79 -2.67217 -0.00000 -0.00002 -0.00002 -0.00005 -2.67222 D80 0.45275 -0.00000 -0.00002 -0.00002 -0.00005 0.45271 D81 0.00751 0.00000 0.00000 0.00000 0.00001 0.00751 D82 3.13898 0.00000 0.00000 0.00001 0.00001 3.13899 D83 -3.12191 -0.00000 -0.00000 -0.00000 -0.00001 -3.12191 D84 0.00956 -0.00000 -0.00000 -0.00000 -0.00000 0.00956 D85 -2.95250 -0.00000 -0.00004 -0.00001 -0.00004 -2.95255 D86 0.18966 -0.00000 -0.00003 -0.00001 -0.00005 0.18962 D87 0.19963 -0.00000 -0.00004 -0.00001 -0.00005 0.19959 D88 -2.94139 -0.00000 -0.00003 -0.00001 -0.00005 -2.94144 D89 -3.13207 0.00000 0.00000 -0.00000 -0.00000 -3.13207 D90 0.02179 -0.00000 -0.00000 -0.00000 -0.00000 0.02179 D91 0.00896 0.00000 -0.00000 -0.00000 -0.00000 0.00896 D92 -3.12037 -0.00000 -0.00000 -0.00000 -0.00000 -3.12037 D93 3.13406 -0.00000 -0.00000 0.00000 0.00000 3.13406 D94 -0.00636 -0.00000 0.00000 0.00000 0.00000 -0.00636 D95 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D98 -3.14019 -0.00000 -0.00000 0.00000 -0.00000 -3.14019 D99 3.12471 0.00000 0.00000 0.00000 0.00000 3.12471 D100 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D101 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D102 -3.13976 -0.00000 -0.00000 0.00000 0.00000 -3.13976 D103 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D104 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00437 D105 0.00335 0.00000 -0.00000 -0.00000 -0.00000 0.00335 D106 -3.14002 0.00000 -0.00000 0.00000 -0.00000 -3.14002 D107 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D108 -0.00167 0.00000 0.00000 -0.00000 0.00000 -0.00167 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00000 -3.13891 D112 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00149 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000321 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-4.120359D-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) 1.7423 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7143 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3431 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3505 -DE/DX = 0.0 ! ! R5 R(4,5) 0.978 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3754 -DE/DX = 0.0 ! ! R7 R(6,11) 1.355 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3231 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3546 -DE/DX = 0.0 ! ! R10 R(7,11) 1.321 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3403 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4529 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3016 -DE/DX = 0.0 ! ! R14 R(9,24) 1.377 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1599 -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) 1.5762 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4676 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4771 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4678 -DE/DX = 0.0 ! ! R25 R(15,21) 1.586 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3469 -DE/DX = 0.0 ! ! R27 R(16,34) 1.082 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4467 -DE/DX = 0.0 ! ! R29 R(18,19) 1.353 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0887 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3384 -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) 1.4 -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) 1.3991 -DE/DX = 0.0 ! ! R44 R(28,31) 1.4353 -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) 89.0475 -DE/DX = 0.0 ! ! A2 A(5,4,14) 106.9229 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8002 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.7686 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.4517 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.0533 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.479 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.6944 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.6137 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.6961 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.6902 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3638 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.7877 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.8483 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.2597 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.2905 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.1663 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.4329 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.4609 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.1853 -DE/DX = 0.0 ! ! A21 A(4,14,13) 113.1831 -DE/DX = 0.0 ! ! A22 A(4,14,15) 114.8637 -DE/DX = 0.0 ! ! A23 A(4,14,21) 115.0521 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.143 -DE/DX = 0.0 ! ! A25 A(13,14,21) 121.0484 -DE/DX = 0.0 ! ! A26 A(14,15,16) 115.9973 -DE/DX = 0.0 ! ! A27 A(14,15,20) 124.075 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.8825 -DE/DX = 0.0 ! ! A29 A(16,15,21) 118.9552 -DE/DX = 0.0 ! ! A30 A(20,15,21) 119.9403 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.212 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.3541 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.4272 -DE/DX = 0.0 ! ! A34 A(2,17,16) 120.7562 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.9179 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.3978 -DE/DX = 0.0 ! ! A37 A(17,18,19) 117.0096 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.0809 -DE/DX = 0.0 ! ! A39 A(19,18,35) 124.1173 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.4011 -DE/DX = 0.0 ! ! A41 A(3,20,15) 117.9688 -DE/DX = 0.0 ! ! A42 A(3,20,19) 120.9941 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.7854 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.6487 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.1362 -DE/DX = 0.0 ! ! A46 A(15,21,22) 122.0088 -DE/DX = 0.0 ! ! A47 A(15,21,36) 110.3883 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.5321 -DE/DX = 0.0 ! ! A49 A(1,22,9) 114.1519 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.7787 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.0633 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.6822 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.4574 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.8568 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.4217 -DE/DX = 0.0 ! ! A56 A(9,24,25) 119.0715 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.5043 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.3666 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.627 -DE/DX = 0.0 ! ! A60 A(26,25,30) 119.0065 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.7511 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.4643 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.7809 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.6678 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.2684 -DE/DX = 0.0 ! ! A66 A(28,27,39) 120.0629 -DE/DX = 0.0 ! ! A67 A(27,28,29) 120.1507 -DE/DX = 0.0 ! ! A68 A(27,28,31) 119.8884 -DE/DX = 0.0 ! ! A69 A(29,28,31) 119.9607 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.66 -DE/DX = 0.0 ! ! A71 A(28,29,40) 120.053 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.2869 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.7621 -DE/DX = 0.0 ! ! A74 A(25,30,41) 119.1694 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.0685 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 179.9978 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 179.9918 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.3821 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.4762 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.4406 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 178.9297 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -48.6621 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 96.2766 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 166.3027 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.4561 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5913 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.4031 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.4699 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0421 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 178.6487 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3152 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.7312 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.2414 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.6375 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -178.7516 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) 1.1273 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -48.2259 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -171.6213 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 69.6078 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 130.1511 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 6.7557 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -112.0152 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.2091 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.3599 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.1455 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.6123 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 67.424 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -75.0608 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -149.8752 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.6252 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 45.8901 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -28.9244 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.4556 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 166.0596 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 91.2452 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -1.8947 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -148.0434 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 140.0089 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -6.1399 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 4.6261 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 153.389 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -137.4297 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 11.3332 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -164.9424 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 15.9974 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -14.7589 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 166.1809 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 132.0564 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -47.0038 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 1.5531 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 175.8465 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -145.7939 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 28.4995 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 67.7571 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -117.9495 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -13.4197 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -147.3734 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 130.6978 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -3.2559 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.301 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -11.8422 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.649 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.2078 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -163.1353 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 26.6318 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 27.8021 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -142.4308 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -14.4281 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 155.1562 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 159.8698 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -14.25 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -3.1387 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 175.9062 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 73.3977 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -107.5573 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -153.1067 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 25.9382 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.4305 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) 179.8507 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) -178.8725 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) 0.5477 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -169.1684 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 10.8642 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 11.4355 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -168.5318 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.4544 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 1.2484 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.5132 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -178.784 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) 179.5684 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) -0.3642 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) -0.3997 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) 179.6676 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.276 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) -179.9196 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.0329 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.6108 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) -0.0804 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.895 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.564 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) -0.2506 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.1921 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) -179.9099 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) -179.9935 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.0955 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) 0.0514 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.9834 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) -179.8464 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) 0.0856 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721857 5.243739 7.310638 2 9 0 -1.084173 8.017512 3.886677 3 9 0 3.938012 9.708406 4.055868 4 8 0 3.114083 5.633788 4.849442 5 1 0 3.284119 5.418554 3.910698 6 7 0 5.213007 7.482191 0.928316 7 7 0 4.354744 6.046519 2.436312 8 7 0 4.959635 7.083848 3.063265 9 7 0 2.065442 7.505609 8.473202 10 7 0 -0.534443 9.408739 15.376959 11 6 0 4.530756 6.334502 1.159208 12 6 0 5.460283 7.926964 2.149595 13 6 0 4.959980 7.156824 4.514373 14 6 0 3.561069 6.918528 5.052941 15 6 0 2.448764 8.030815 4.953243 16 6 0 1.090575 7.559663 4.614051 17 6 0 0.150200 8.435743 4.211163 18 6 0 0.392224 9.854551 4.357360 19 6 0 1.681735 10.263506 4.334161 20 6 0 2.691188 9.395245 4.469509 21 6 0 3.116235 7.540158 6.305740 22 6 0 2.335011 6.873578 7.367701 23 6 0 1.062638 5.467358 8.877214 24 6 0 1.343736 6.721192 9.345025 25 6 0 0.941886 7.282059 10.649752 26 6 0 0.408244 6.470589 11.658903 27 6 0 0.024775 7.012430 12.875025 28 6 0 0.177351 8.385450 13.100736 29 6 0 0.716007 9.205966 12.103633 30 6 0 1.093875 8.652891 10.890205 31 6 0 -0.216227 8.951385 14.359609 32 1 0 4.154047 5.693276 0.375736 33 1 0 5.983915 8.833275 2.413880 34 1 0 0.855407 6.507600 4.707252 35 1 0 -0.445326 10.491084 4.637843 36 1 0 3.761084 8.312999 6.711190 37 1 0 0.503704 4.675688 9.354136 38 1 0 0.298456 5.402886 11.505256 39 1 0 -0.386122 6.376940 13.651049 40 1 0 0.834817 10.268842 12.280663 41 1 0 1.511408 9.282091 10.113455 42 1 0 5.357493 8.124328 4.806915 43 1 0 5.603528 6.368685 4.913101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224092 0.000000 3 F 5.952993 5.301895 0.000000 4 O 2.854455 4.922846 4.232154 0.000000 5 H 3.745773 5.083025 4.341829 0.977998 0.000000 6 N 7.611362 6.978033 4.045148 4.816358 4.107774 7 N 5.597821 5.964075 4.025673 2.744592 1.927275 8 N 5.648839 6.170685 2.986181 2.949435 2.509721 9 N 2.566254 5.587337 5.279363 4.211294 5.163082 10 N 9.354339 11.587247 12.176196 11.763954 12.727063 11 C 6.849800 6.465218 4.486113 4.014448 3.156542 12 C 6.914614 6.771673 3.020715 4.248822 3.758895 13 C 4.686623 6.137310 2.786614 2.416453 2.488878 14 C 3.359288 4.913880 2.986580 1.375415 1.905609 15 C 3.722029 3.690445 2.416082 2.489812 2.934047 16 C 3.610208 2.338424 3.610618 2.803389 3.144947 17 C 4.718660 1.343088 3.998913 4.128312 4.360638 18 C 5.634658 2.403332 3.561582 5.046336 5.314193 19 C 5.836017 3.590958 2.340163 4.873543 5.120598 20 C 5.123145 4.060934 1.350459 3.804175 4.059299 21 C 2.868388 4.870643 3.230873 2.398970 3.204001 22 C 1.742294 5.011680 4.644793 2.913015 3.868950 23 C 1.714274 6.001462 7.035598 4.523170 5.440923 24 C 2.542553 6.112999 6.605218 4.952458 5.915561 25 C 3.989084 7.098239 7.638275 6.409277 7.373843 26 C 4.705120 8.063981 8.986038 7.374996 8.331394 27 C 6.080358 9.112099 10.017946 8.709446 9.670725 28 C 6.766172 9.307294 9.884454 9.180408 10.144520 29 C 6.299506 8.495377 8.683333 8.434127 9.384235 30 C 4.982969 7.361862 7.477392 7.048904 7.998227 31 C 8.196999 10.550249 11.135432 10.608519 11.572081 32 H 7.362777 6.720694 5.450808 4.593377 3.650781 33 H 7.418096 7.265842 2.765447 4.940103 4.603225 34 H 3.020877 2.591361 4.491315 2.425981 2.778338 35 H 6.274962 2.662880 4.490537 6.025569 6.337828 36 H 3.733383 5.616201 3.004863 3.326092 4.055622 37 H 2.445907 6.601685 8.074303 5.293798 6.157400 38 H 4.432405 8.172556 9.342229 7.230555 8.160376 39 H 6.777059 9.925810 11.039216 9.501157 10.452924 40 H 7.123178 8.900001 8.808585 9.049963 9.979013 41 H 4.920200 6.863598 6.539458 6.602160 7.519550 42 H 5.271079 6.507942 2.255726 3.352236 3.524670 43 H 4.699048 6.964016 3.829169 2.596432 2.699485 6 7 8 9 10 6 N 0.000000 7 N 2.252071 0.000000 8 N 2.186522 1.354627 0.000000 9 N 8.175146 6.619206 6.149931 0.000000 10 N 15.668696 14.236187 13.682729 7.618607 0.000000 11 C 1.354979 1.320950 2.090666 7.806649 15.402974 12 C 1.323061 2.200113 1.340256 7.189610 14.597793 13 C 3.609666 2.432575 1.452942 4.916536 12.379644 14 C 4.478744 2.870029 2.437648 3.778855 11.382430 15 C 4.913458 3.728959 3.282261 3.579510 10.929412 16 C 5.530379 4.205586 4.195350 3.980745 11.040831 17 C 6.108875 5.151377 5.126008 4.764272 11.229001 18 C 6.373883 5.821779 5.496610 5.025669 11.067475 19 C 5.639625 5.341328 4.740256 4.988476 11.295374 20 C 4.749673 4.256204 3.530712 4.471224 11.374416 21 C 5.772045 4.328665 3.757657 2.408993 9.955202 22 C 7.079474 5.392767 5.045893 1.301639 8.877445 23 C 9.190761 7.256625 7.183427 2.307229 7.767357 24 C 9.294696 7.566483 7.257187 1.377042 6.865471 25 C 10.620209 8.979686 8.586989 2.459619 5.389694 26 C 11.800618 10.040463 9.745576 3.737147 4.831700 27 C 13.033122 11.342325 10.983104 4.876842 3.509231 28 C 13.203845 11.689788 11.194429 5.074749 2.595180 29 C 12.168899 10.801833 10.209799 4.229919 3.509901 30 C 10.843294 9.428401 8.869441 2.846420 4.832565 31 C 14.561412 13.095687 12.565215 6.476578 1.159929 32 H 2.151036 2.100246 3.131369 8.556621 16.150024 33 H 2.150959 3.228113 2.128695 7.337064 14.521073 34 H 5.849689 4.197037 4.458636 4.079533 11.144099 35 H 7.404779 6.902287 6.580437 5.470558 10.793888 36 H 6.019963 4.874828 4.031711 2.575222 9.733845 37 H 10.052285 8.035295 8.076485 3.350152 7.730066 38 H 11.846855 9.955575 9.788740 4.091092 5.632998 39 H 13.944165 12.180119 11.881835 5.839020 3.491786 40 H 12.482378 11.275157 10.588614 4.862783 3.493092 41 H 10.065200 8.802955 8.150321 2.480580 5.648541 42 H 3.934049 3.307954 2.069108 4.966092 12.169242 43 H 4.155829 2.792442 2.085174 5.146355 12.506356 11 12 13 14 15 11 C 0.000000 12 C 2.093041 0.000000 13 C 3.481030 2.536847 0.000000 14 C 4.054939 3.612946 1.517825 0.000000 15 C 4.648319 4.115881 2.694935 1.576181 0.000000 16 C 5.027107 5.030189 3.891595 2.589792 1.477062 17 C 5.737501 5.718907 4.986136 3.826821 2.449091 18 C 6.304473 5.854489 5.307239 4.375574 2.812552 19 C 5.799510 4.950674 4.520048 3.903513 2.440595 20 C 4.869317 3.899453 3.187469 2.689091 1.467799 21 C 5.471861 4.787246 2.599103 1.467585 1.586036 22 C 6.607365 6.172971 3.887437 2.619800 2.679878 23 C 8.505727 8.405343 6.089166 4.793028 4.887761 24 C 8.792851 8.376996 6.049975 4.835028 4.714229 25 C 10.190597 9.648030 7.335097 6.190038 5.939826 26 C 11.280834 10.866052 8.499032 7.333464 7.180802 27 C 12.570752 12.058854 9.709665 8.584823 8.346703 28 C 12.874728 12.167460 9.904983 8.852594 8.465620 29 C 11.940604 11.100759 8.933485 7.939710 7.450604 30 C 10.577305 9.797487 7.605013 6.570290 6.121292 31 C 14.269986 13.503949 11.266864 10.247660 9.819844 32 H 1.080236 3.137226 4.463161 4.871253 5.415316 33 H 3.151148 1.079554 2.875935 4.062152 4.426014 34 H 5.111435 5.455372 4.160073 2.758436 2.217991 35 H 7.357952 6.902340 6.352154 5.383926 3.811581 36 H 5.944018 4.883078 2.756828 2.175855 2.211830 37 H 9.280391 9.329731 7.031197 5.733942 5.865833 38 H 11.216995 10.979245 8.583621 7.387434 7.379614 39 H 13.424737 12.994863 10.614512 9.476344 9.296435 40 H 12.362272 11.380592 9.328285 8.420037 7.829730 41 H 9.898651 8.991833 6.910798 5.949483 5.391857 42 H 4.146412 2.666621 1.086123 2.177527 2.913908 43 H 3.904320 3.175802 1.092841 2.119793 3.566066 16 17 18 19 20 16 C 0.000000 17 C 1.346900 0.000000 18 C 2.412487 1.446709 0.000000 19 C 2.781830 2.387770 1.353005 0.000000 20 C 2.439716 2.728370 2.347078 1.338354 0.000000 21 C 2.639222 3.739879 4.070975 3.655344 2.644571 22 C 3.098697 4.144574 4.660770 4.595732 3.858132 23 C 4.749008 5.604988 6.334508 6.635183 6.124404 24 C 4.811366 5.542631 5.966584 6.145812 5.721612 25 C 6.043911 6.588869 6.820121 7.023041 6.761732 26 C 7.161117 7.706962 8.047608 8.346248 8.090293 27 C 8.347399 8.780892 8.986839 9.287700 9.134564 28 C 8.575530 8.889757 8.868543 9.090826 9.046389 29 C 7.677528 7.950123 7.780118 7.900362 7.887776 30 C 6.370656 6.748873 6.679398 6.776532 6.657916 31 C 9.930786 10.168142 10.061356 10.287542 10.318146 32 H 5.552619 6.185662 6.879016 6.532109 5.709948 33 H 5.514310 6.117229 6.007257 4.923595 3.922177 34 H 1.082048 2.112146 3.396917 3.863787 3.430030 35 H 3.309499 2.182001 1.088730 2.160649 3.326697 36 H 3.478093 4.393597 4.389319 3.711932 2.709441 37 H 5.579438 6.380686 7.197278 7.603395 7.135747 38 H 7.264147 7.900886 8.421314 8.772895 8.435984 39 H 9.232919 9.676661 9.953504 10.304651 10.143011 40 H 8.135232 8.303360 7.946462 7.991508 8.076102 41 H 5.778175 6.116065 5.891767 5.864506 5.767046 42 H 4.308438 5.250505 5.277279 4.279109 2.972920 43 H 4.677030 5.874031 6.294268 5.557451 4.223573 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.889246 2.423843 0.000000 24 C 3.612439 2.217129 1.367465 0.000000 25 C 4.864653 3.588804 2.539609 1.475930 0.000000 26 C 6.093731 4.721150 3.028613 2.508382 1.400587 27 C 7.279500 5.973867 4.409863 3.779600 2.421906 28 C 7.451411 6.309433 5.209331 4.270313 2.794514 29 C 6.492423 5.521798 4.950466 3.765376 2.422025 30 C 5.132780 4.136957 3.768385 2.486257 1.400035 31 C 8.829590 7.727410 6.620467 5.705549 4.229765 32 H 6.297061 7.320490 9.048921 9.455295 10.881067 33 H 5.004230 6.457186 8.793352 8.604239 9.780487 34 H 2.955111 3.066131 4.302747 4.668300 5.993378 35 H 4.916763 5.316836 6.744186 6.290500 6.954513 36 H 1.085129 2.129935 4.480061 3.913376 4.952069 37 H 4.931858 3.482862 1.080094 2.211294 2.943432 38 H 6.288304 4.840439 2.737651 2.738090 2.162679 39 H 8.220288 6.865251 5.071069 4.653252 3.404501 40 H 6.953437 6.157565 5.889789 4.632796 3.404734 41 H 4.484250 3.744119 4.035080 2.678956 2.147580 42 H 2.758799 4.154202 6.486340 6.218801 7.371957 43 H 3.081951 4.118638 6.094773 6.157276 7.448109 26 27 28 29 30 26 C 0.000000 27 C 1.385493 0.000000 28 C 2.408088 1.399789 0.000000 29 C 2.788331 2.425788 1.399147 0.000000 30 C 2.413179 2.788117 2.407901 1.386031 0.000000 31 C 3.719963 2.453899 1.435251 2.454241 3.720514 32 H 11.914072 13.229636 13.601012 12.716236 11.343634 33 H 11.051736 12.176304 12.170687 11.035445 9.787396 34 H 6.966117 8.225407 8.627668 7.874456 6.548897 35 H 8.135616 8.953948 8.743111 7.664088 6.696277 36 H 6.254269 7.324230 7.326301 6.256861 4.969275 37 H 2.922795 4.252809 5.282599 5.303604 4.304178 38 H 1.084274 2.131150 3.384658 3.872443 3.401986 39 H 2.146725 1.083927 2.157419 3.407722 3.872028 40 H 3.872374 3.407882 2.156838 1.084049 2.147506 41 H 3.392628 3.871396 3.392274 2.144589 1.083313 42 H 8.612762 9.734916 9.782102 8.715240 7.447432 43 H 8.515117 9.743158 10.027368 9.145587 7.828176 31 32 33 34 35 31 C 0.000000 32 H 15.008772 0.000000 33 H 13.459426 4.166778 0.000000 34 H 10.014413 5.505104 6.080289 0.000000 35 H 9.845602 7.895489 7.002105 4.191046 0.000000 36 H 8.644353 6.866975 4.866060 3.964618 5.170755 37 H 6.622283 9.745365 9.771663 5.007307 7.547377 38 H 4.583020 11.782025 11.258114 6.909663 8.579296 39 H 2.675573 14.046866 13.148571 9.030502 9.907955 40 H 2.676266 13.178785 11.221742 8.456000 7.752475 41 H 4.596075 10.709169 8.915616 6.111888 5.939091 42 H 11.090732 5.195541 2.573252 4.784613 6.269196 43 H 11.391944 4.810909 3.530581 4.754611 7.325201 36 37 38 39 40 36 H 0.000000 37 H 5.552091 0.000000 38 H 6.591025 2.279969 0.000000 39 H 8.313199 4.706326 2.453947 0.000000 40 H 6.588429 6.321200 4.956458 4.302970 0.000000 41 H 4.192325 4.776084 4.296114 4.955309 2.475529 42 H 2.492064 7.491969 8.824277 10.689302 8.995024 43 H 3.226156 6.971172 8.516634 10.593758 9.603792 41 42 43 41 H 0.000000 42 H 6.655235 0.000000 43 H 7.230288 1.775977 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257191 0.0643492 0.0619505 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09425 -24.85571 -24.84473 -19.30585 -14.56156 Alpha occ. eigenvalues -- -14.49935 -14.46917 -14.46450 -14.45879 -10.41604 Alpha occ. eigenvalues -- -10.41034 -10.39771 -10.39059 -10.38125 -10.37102 Alpha occ. eigenvalues -- -10.36309 -10.36289 -10.36095 -10.35492 -10.35344 Alpha occ. eigenvalues -- -10.35324 -10.34323 -10.33972 -10.33863 -10.33086 Alpha occ. eigenvalues -- -10.33006 -10.32834 -10.32282 -10.31892 -10.28827 Alpha occ. eigenvalues -- -8.11293 -6.06212 -6.05829 -6.05527 -1.34193 Alpha occ. eigenvalues -- -1.33362 -1.20716 -1.17609 -1.08857 -1.02548 Alpha occ. eigenvalues -- -1.01929 -1.01066 -0.98460 -0.96367 -0.95084 Alpha occ. eigenvalues -- -0.91512 -0.90947 -0.86929 -0.86496 -0.85844 Alpha occ. eigenvalues -- -0.85168 -0.82043 -0.76128 -0.74611 -0.73997 Alpha occ. eigenvalues -- -0.72364 -0.72131 -0.71728 -0.70580 -0.67779 Alpha occ. eigenvalues -- -0.66434 -0.65587 -0.65327 -0.64377 -0.63069 Alpha occ. eigenvalues -- -0.62843 -0.61180 -0.60422 -0.58666 -0.58270 Alpha occ. eigenvalues -- -0.57478 -0.56694 -0.56082 -0.55652 -0.55293 Alpha occ. eigenvalues -- -0.54225 -0.53529 -0.53243 -0.52624 -0.52539 Alpha occ. eigenvalues -- -0.52288 -0.51066 -0.50544 -0.49850 -0.49587 Alpha occ. eigenvalues -- -0.49071 -0.47698 -0.46866 -0.46707 -0.46349 Alpha occ. eigenvalues -- -0.45636 -0.45312 -0.44446 -0.44251 -0.42320 Alpha occ. eigenvalues -- -0.41682 -0.41138 -0.38722 -0.38187 -0.38064 Alpha occ. eigenvalues -- -0.37564 -0.36873 -0.36315 -0.35422 -0.35011 Alpha occ. eigenvalues -- -0.32875 -0.30878 -0.29022 Alpha virt. eigenvalues -- -0.03665 -0.00184 0.03398 0.05220 0.06516 Alpha virt. eigenvalues -- 0.08143 0.09657 0.10496 0.10820 0.11524 Alpha virt. eigenvalues -- 0.13485 0.15188 0.16592 0.17470 0.18090 Alpha virt. eigenvalues -- 0.18466 0.19525 0.20343 0.20890 0.21464 Alpha virt. eigenvalues -- 0.21923 0.22731 0.23156 0.24080 0.24192 Alpha virt. eigenvalues -- 0.24497 0.25246 0.25919 0.26225 0.27194 Alpha virt. eigenvalues -- 0.27518 0.27959 0.28315 0.29018 0.31068 Alpha virt. eigenvalues -- 0.31204 0.32156 0.32411 0.32776 0.33283 Alpha virt. eigenvalues -- 0.34893 0.35470 0.37197 0.37668 0.38174 Alpha virt. eigenvalues -- 0.40060 0.40500 0.40806 0.42407 0.43253 Alpha virt. eigenvalues -- 0.43469 0.44753 0.45929 0.47201 0.47690 Alpha virt. eigenvalues -- 0.48307 0.49982 0.51186 0.52945 0.54150 Alpha virt. eigenvalues -- 0.55062 0.56096 0.57361 0.57681 0.57802 Alpha virt. eigenvalues -- 0.58729 0.59279 0.59657 0.60384 0.61045 Alpha virt. eigenvalues -- 0.61754 0.61964 0.62161 0.62836 0.62959 Alpha virt. eigenvalues -- 0.63510 0.63778 0.64103 0.65051 0.65515 Alpha virt. eigenvalues -- 0.66120 0.66347 0.66800 0.67272 0.67527 Alpha virt. eigenvalues -- 0.68110 0.68410 0.68541 0.69923 0.70487 Alpha virt. eigenvalues -- 0.71091 0.71234 0.72582 0.72971 0.73114 Alpha virt. eigenvalues -- 0.73458 0.73836 0.74420 0.74767 0.75766 Alpha virt. eigenvalues -- 0.76018 0.76960 0.77621 0.78632 0.79264 Alpha virt. eigenvalues -- 0.80137 0.80388 0.81964 0.82330 0.83845 Alpha virt. eigenvalues -- 0.84204 0.84666 0.85749 0.86301 0.86627 Alpha virt. eigenvalues -- 0.86786 0.87581 0.87763 0.87980 0.89489 Alpha virt. eigenvalues -- 0.90274 0.90918 0.91072 0.91341 0.92110 Alpha virt. eigenvalues -- 0.92493 0.92837 0.93266 0.94028 0.94257 Alpha virt. eigenvalues -- 0.94678 0.95074 0.95803 0.96472 0.97225 Alpha virt. eigenvalues -- 0.97641 0.98733 0.99569 0.99990 1.00837 Alpha virt. eigenvalues -- 1.01137 1.02141 1.02929 1.04017 1.05024 Alpha virt. eigenvalues -- 1.06372 1.07031 1.07835 1.08257 1.08941 Alpha virt. eigenvalues -- 1.09968 1.11104 1.11503 1.12073 1.13054 Alpha virt. eigenvalues -- 1.15740 1.18150 1.18897 1.19083 1.19399 Alpha virt. eigenvalues -- 1.21618 1.22814 1.23285 1.25088 1.26242 Alpha virt. eigenvalues -- 1.27592 1.27859 1.28524 1.29231 1.30357 Alpha virt. eigenvalues -- 1.31185 1.31683 1.33405 1.33475 1.35571 Alpha virt. eigenvalues -- 1.36877 1.37721 1.39107 1.39646 1.40164 Alpha virt. eigenvalues -- 1.41616 1.42494 1.42649 1.43298 1.44306 Alpha virt. eigenvalues -- 1.45013 1.45321 1.45931 1.46026 1.47699 Alpha virt. eigenvalues -- 1.48269 1.49320 1.49663 1.50438 1.50927 Alpha virt. eigenvalues -- 1.51363 1.53263 1.53557 1.55170 1.56466 Alpha virt. eigenvalues -- 1.57160 1.57670 1.59375 1.59662 1.59958 Alpha virt. eigenvalues -- 1.60105 1.60928 1.61211 1.62300 1.64546 Alpha virt. eigenvalues -- 1.66300 1.69319 1.71034 1.73133 1.73535 Alpha virt. eigenvalues -- 1.73926 1.75021 1.76666 1.79493 1.80246 Alpha virt. eigenvalues -- 1.80660 1.81821 1.83296 1.83576 1.85189 Alpha virt. eigenvalues -- 1.85731 1.86883 1.88012 1.88485 1.88851 Alpha virt. eigenvalues -- 1.89232 1.90196 1.91107 1.91317 1.93429 Alpha virt. eigenvalues -- 1.94719 1.95247 1.95913 1.96459 1.97904 Alpha virt. eigenvalues -- 1.98220 1.99780 1.99835 2.00732 2.01081 Alpha virt. eigenvalues -- 2.01857 2.02304 2.02672 2.03820 2.04809 Alpha virt. eigenvalues -- 2.05051 2.05442 2.06073 2.06894 2.07968 Alpha virt. eigenvalues -- 2.08485 2.09033 2.09769 2.10536 2.11658 Alpha virt. eigenvalues -- 2.12534 2.14332 2.14782 2.15348 2.16656 Alpha virt. eigenvalues -- 2.18075 2.18835 2.19464 2.20176 2.20559 Alpha virt. eigenvalues -- 2.22091 2.23286 2.24043 2.25921 2.26375 Alpha virt. eigenvalues -- 2.28040 2.28180 2.29574 2.30885 2.32298 Alpha virt. eigenvalues -- 2.33717 2.34715 2.35634 2.36209 2.36535 Alpha virt. eigenvalues -- 2.37027 2.38215 2.38621 2.38944 2.40781 Alpha virt. eigenvalues -- 2.41893 2.44024 2.44269 2.45431 2.46581 Alpha virt. eigenvalues -- 2.47193 2.47822 2.48626 2.49189 2.49763 Alpha virt. eigenvalues -- 2.50760 2.52436 2.53275 2.53740 2.55342 Alpha virt. eigenvalues -- 2.55826 2.56549 2.57137 2.57809 2.58052 Alpha virt. eigenvalues -- 2.58859 2.61254 2.61678 2.62085 2.64515 Alpha virt. eigenvalues -- 2.65201 2.65982 2.66349 2.67441 2.67553 Alpha virt. eigenvalues -- 2.68214 2.69079 2.70206 2.70622 2.70781 Alpha virt. eigenvalues -- 2.72047 2.72815 2.73147 2.74936 2.75563 Alpha virt. eigenvalues -- 2.75861 2.77147 2.78227 2.78653 2.81650 Alpha virt. eigenvalues -- 2.82161 2.83799 2.84919 2.85674 2.87202 Alpha virt. eigenvalues -- 2.88578 2.91050 2.91669 2.91807 2.93562 Alpha virt. eigenvalues -- 2.94402 2.95425 2.97880 2.98457 3.01084 Alpha virt. eigenvalues -- 3.03220 3.05077 3.05757 3.10500 3.12599 Alpha virt. eigenvalues -- 3.13459 3.13782 3.14240 3.17375 3.18325 Alpha virt. eigenvalues -- 3.20529 3.24244 3.26401 3.27389 3.27982 Alpha virt. eigenvalues -- 3.34184 3.34830 3.35218 3.38890 3.45153 Alpha virt. eigenvalues -- 3.48234 3.49423 3.51425 3.54152 3.56131 Alpha virt. eigenvalues -- 3.58463 3.60674 3.61581 3.65337 3.68891 Alpha virt. eigenvalues -- 3.85979 3.92740 4.04759 4.10062 4.13259 Alpha virt. eigenvalues -- 4.14407 4.16076 4.20037 4.21468 4.23756 Alpha virt. eigenvalues -- 4.24076 4.25450 4.27453 4.30805 4.36006 Alpha virt. eigenvalues -- 4.39066 4.44564 4.46016 4.48434 4.50957 Alpha virt. eigenvalues -- 4.51314 4.52567 4.54951 4.63365 4.72347 Alpha virt. eigenvalues -- 4.78003 4.80119 4.86584 4.99673 5.20564 Alpha virt. eigenvalues -- 5.52685 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.295424 -0.000007 0.000000 0.010835 -0.000207 0.000000 2 F -0.000007 9.097531 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.108318 0.000012 0.000007 -0.000072 4 O 0.010835 -0.000000 0.000012 8.163631 0.290375 -0.000017 5 H -0.000207 0.000000 0.000007 0.290375 0.319877 0.000281 6 N 0.000000 0.000000 -0.000072 -0.000017 0.000281 6.739154 7 N 0.000018 -0.000000 -0.000026 -0.022242 0.058133 -0.065729 8 N -0.000007 0.000000 -0.003803 -0.003461 -0.006350 -0.076319 9 N -0.084511 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 0.464006 12 C 0.000000 -0.000000 0.005124 -0.000255 0.000952 0.513453 13 C 0.000404 0.000000 0.001971 -0.044453 -0.006861 0.004675 14 C -0.000258 -0.000013 -0.003668 0.256050 -0.026231 -0.000288 15 C -0.001382 0.003039 -0.059673 -0.051089 -0.003249 -0.000065 16 C 0.001457 -0.041076 0.001483 0.000757 0.000670 -0.000000 17 C 0.000496 0.278267 0.000095 0.001015 -0.000012 0.000000 18 C -0.000000 -0.039524 0.002190 -0.000023 -0.000001 -0.000000 19 C -0.000024 0.003769 -0.039740 -0.000020 -0.000003 0.000001 20 C -0.000184 0.000030 0.261489 0.001165 0.000081 -0.000010 21 C -0.068005 -0.000000 0.002458 -0.041069 0.006091 0.000003 22 C 0.318206 0.000001 0.000018 -0.002965 0.000025 -0.000000 23 C 0.290943 0.000000 0.000000 0.000363 -0.000002 0.000000 24 C -0.072161 -0.000000 0.000000 0.000006 -0.000000 0.000000 25 C 0.002957 0.000000 0.000000 0.000000 -0.000000 0.000000 26 C 0.000156 0.000000 -0.000000 0.000000 -0.000000 -0.000000 27 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 28 C -0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000014 0.000000 -0.000000 0.000000 0.000000 0.000000 30 C 0.000143 0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 32 H -0.000000 -0.000000 -0.000000 0.000006 -0.000030 -0.037177 33 H -0.000000 -0.000000 0.001422 0.000000 -0.000013 -0.026649 34 H 0.001832 -0.001158 -0.000010 0.006737 0.000222 0.000000 35 H -0.000001 0.000535 -0.000009 0.000000 -0.000000 0.000000 36 H 0.003134 0.000000 0.001110 0.001363 -0.000102 0.000000 37 H -0.026196 0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H -0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000097 0.000000 0.000000 -0.000000 0.000000 0.000000 42 H -0.000011 0.000000 0.009144 0.002612 -0.000052 0.000199 43 H 0.000054 -0.000000 0.000284 0.000075 0.000116 -0.000134 7 8 9 10 11 12 1 S 0.000018 -0.000007 -0.084511 -0.000000 -0.000000 0.000000 2 F -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F -0.000026 -0.003803 -0.000000 0.000000 0.000010 0.005124 4 O -0.022242 -0.003461 0.000077 0.000000 0.000370 -0.000255 5 H 0.058133 -0.006350 0.000002 0.000000 -0.000459 0.000952 6 N -0.065729 -0.076319 0.000000 0.000000 0.464006 0.513453 7 N 6.817381 0.264374 0.000000 0.000000 0.473644 -0.102494 8 N 0.264374 6.725822 0.000000 0.000000 -0.112802 0.394486 9 N 0.000000 0.000000 6.883951 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.695202 0.000000 0.000000 11 C 0.473644 -0.112802 0.000000 0.000000 4.668543 -0.121944 12 C -0.102494 0.394486 0.000000 0.000000 -0.121944 4.671841 13 C -0.052450 0.234577 -0.000033 0.000000 0.007822 -0.033817 14 C 0.001862 -0.046311 0.003241 -0.000000 0.000302 0.000827 15 C 0.000318 -0.002622 -0.001423 -0.000000 -0.000016 0.000468 16 C 0.000075 0.000140 -0.000491 0.000000 0.000017 -0.000002 17 C -0.000005 -0.000005 -0.000018 0.000000 -0.000001 0.000001 18 C 0.000000 0.000003 0.000001 0.000000 -0.000000 -0.000001 19 C 0.000000 -0.000080 -0.000004 -0.000000 0.000001 -0.000043 20 C -0.000015 0.000399 0.000014 0.000000 0.000001 0.000286 21 C 0.000296 0.003524 -0.049518 0.000000 0.000008 -0.000157 22 C -0.000000 -0.000061 0.458801 0.000000 -0.000000 -0.000000 23 C 0.000000 0.000000 -0.113069 -0.000000 -0.000000 0.000000 24 C 0.000000 -0.000000 0.438587 -0.000000 -0.000000 -0.000000 25 C 0.000000 0.000000 -0.061126 0.000012 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.004530 -0.000093 -0.000000 0.000000 27 C 0.000000 0.000000 -0.000119 0.000163 -0.000000 -0.000000 28 C 0.000000 -0.000000 -0.000003 -0.096903 -0.000000 -0.000000 29 C 0.000000 0.000000 0.000655 0.000184 0.000000 0.000000 30 C 0.000000 0.000000 -0.007868 -0.000092 0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.917304 0.000000 0.000000 32 H -0.044307 0.004434 -0.000000 0.000000 0.405172 0.005384 33 H 0.002442 -0.038894 -0.000000 0.000000 0.004964 0.394791 34 H -0.000032 0.000011 0.000073 0.000000 -0.000002 -0.000000 35 H -0.000000 0.000000 -0.000001 -0.000000 0.000000 -0.000000 36 H 0.000006 0.000095 -0.000525 -0.000000 0.000000 -0.000004 37 H -0.000000 -0.000000 0.003849 0.000000 0.000000 -0.000000 38 H 0.000000 0.000000 0.000023 -0.000000 0.000000 -0.000000 39 H -0.000000 -0.000000 0.000001 0.000517 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000004 0.000508 0.000000 -0.000000 41 H 0.000000 0.000000 0.015662 -0.000000 0.000000 0.000000 42 H 0.003235 -0.033696 -0.000004 0.000000 -0.000212 -0.002051 43 H 0.000245 -0.040553 -0.000002 0.000000 0.000107 0.000904 13 14 15 16 17 18 1 S 0.000404 -0.000258 -0.001382 0.001457 0.000496 -0.000000 2 F 0.000000 -0.000013 0.003039 -0.041076 0.278267 -0.039524 3 F 0.001971 -0.003668 -0.059673 0.001483 0.000095 0.002190 4 O -0.044453 0.256050 -0.051089 0.000757 0.001015 -0.000023 5 H -0.006861 -0.026231 -0.003249 0.000670 -0.000012 -0.000001 6 N 0.004675 -0.000288 -0.000065 -0.000000 0.000000 -0.000000 7 N -0.052450 0.001862 0.000318 0.000075 -0.000005 0.000000 8 N 0.234577 -0.046311 -0.002622 0.000140 -0.000005 0.000003 9 N -0.000033 0.003241 -0.001423 -0.000491 -0.000018 0.000001 10 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.007822 0.000302 -0.000016 0.000017 -0.000001 -0.000000 12 C -0.033817 0.000827 0.000468 -0.000002 0.000001 -0.000001 13 C 4.957290 0.344197 -0.043579 0.002358 0.000022 -0.000019 14 C 0.344197 4.957224 0.124709 -0.017603 0.002292 0.000885 15 C -0.043579 0.124709 5.548772 0.346210 -0.032240 -0.002546 16 C 0.002358 -0.017603 0.346210 5.113731 0.565520 -0.083165 17 C 0.000022 0.002292 -0.032240 0.565520 4.547738 0.419809 18 C -0.000019 0.000885 -0.002546 -0.083165 0.419809 5.057840 19 C 0.000211 0.003860 -0.096342 -0.044178 -0.033984 0.510689 20 C -0.002647 -0.026611 0.400551 -0.035767 -0.019467 -0.060881 21 C -0.030236 0.221023 0.100314 -0.042059 -0.000612 -0.001854 22 C 0.001058 -0.017008 -0.033820 -0.002368 0.000534 0.000114 23 C 0.000002 0.000031 0.000099 -0.000199 -0.000014 -0.000000 24 C 0.000000 -0.000198 0.000053 0.000108 0.000000 -0.000000 25 C 0.000000 -0.000000 0.000004 0.000001 0.000000 0.000000 26 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 27 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 28 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 30 C -0.000000 0.000000 -0.000001 -0.000000 0.000000 -0.000000 31 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 32 H -0.000104 0.000001 0.000000 0.000000 -0.000000 -0.000000 33 H 0.001165 -0.000034 0.000062 -0.000001 -0.000000 0.000000 34 H 0.000204 -0.002878 -0.036041 0.372923 -0.022529 0.004646 35 H 0.000000 -0.000006 0.000153 0.002991 -0.043909 0.370388 36 H -0.003795 -0.025625 -0.020950 0.002215 0.000074 0.000024 37 H 0.000000 -0.000002 0.000000 -0.000002 -0.000000 0.000000 38 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 41 H -0.000000 0.000001 -0.000000 0.000000 -0.000000 0.000000 42 H 0.385125 -0.026841 -0.000448 -0.000189 -0.000003 -0.000008 43 H 0.389011 -0.041191 0.004957 -0.000070 0.000000 -0.000000 19 20 21 22 23 24 1 S -0.000024 -0.000184 -0.068005 0.318206 0.290943 -0.072161 2 F 0.003769 0.000030 -0.000000 0.000001 0.000000 -0.000000 3 F -0.039740 0.261489 0.002458 0.000018 0.000000 0.000000 4 O -0.000020 0.001165 -0.041069 -0.002965 0.000363 0.000006 5 H -0.000003 0.000081 0.006091 0.000025 -0.000002 -0.000000 6 N 0.000001 -0.000010 0.000003 -0.000000 0.000000 0.000000 7 N 0.000000 -0.000015 0.000296 -0.000000 0.000000 0.000000 8 N -0.000080 0.000399 0.003524 -0.000061 0.000000 -0.000000 9 N -0.000004 0.000014 -0.049518 0.458801 -0.113069 0.438587 10 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000001 0.000001 0.000008 -0.000000 -0.000000 -0.000000 12 C -0.000043 0.000286 -0.000157 -0.000000 0.000000 -0.000000 13 C 0.000211 -0.002647 -0.030236 0.001058 0.000002 0.000000 14 C 0.003860 -0.026611 0.221023 -0.017008 0.000031 -0.000198 15 C -0.096342 0.400551 0.100314 -0.033820 0.000099 0.000053 16 C -0.044178 -0.035767 -0.042059 -0.002368 -0.000199 0.000108 17 C -0.033984 -0.019467 -0.000612 0.000534 -0.000014 0.000000 18 C 0.510689 -0.060881 -0.001854 0.000114 -0.000000 -0.000000 19 C 5.269444 0.617469 0.005853 -0.000185 0.000000 -0.000000 20 C 0.617469 4.524392 -0.009053 0.000720 0.000001 -0.000003 21 C 0.005853 -0.009053 5.321589 0.352350 0.004592 0.003995 22 C -0.000185 0.000720 0.352350 4.965323 -0.059291 -0.071463 23 C 0.000000 0.000001 0.004592 -0.059291 5.441678 0.530526 24 C -0.000000 -0.000003 0.003995 -0.071463 0.530526 4.667277 25 C -0.000000 0.000000 -0.000239 0.011089 -0.068546 0.346871 26 C 0.000000 0.000000 0.000003 -0.000058 -0.017866 -0.046736 27 C 0.000000 -0.000000 -0.000000 0.000002 0.000131 0.006109 28 C -0.000000 -0.000000 0.000000 0.000000 0.000004 0.000453 29 C 0.000000 -0.000000 -0.000000 -0.000015 -0.000224 0.006229 30 C -0.000000 -0.000000 -0.000017 -0.000046 0.011091 -0.041184 31 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000006 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 33 H -0.000000 -0.000015 0.000002 0.000000 -0.000000 0.000000 34 H 0.000402 0.002966 -0.001241 0.001237 -0.000101 -0.000005 35 H -0.025314 0.003135 0.000092 -0.000005 0.000000 0.000000 36 H 0.000036 -0.007369 0.387954 -0.016853 0.000010 0.000409 37 H 0.000000 -0.000000 -0.000059 0.001955 0.364443 -0.004971 38 H -0.000000 0.000000 0.000000 -0.000002 0.004326 -0.009081 39 H -0.000000 -0.000000 0.000000 -0.000000 0.000003 -0.000150 40 H -0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000144 41 H 0.000000 -0.000000 -0.000024 -0.000284 0.000570 -0.009519 42 H 0.000107 -0.000510 0.000838 0.000257 -0.000000 0.000000 43 H 0.000002 0.000081 -0.003615 -0.000049 0.000000 -0.000000 25 26 27 28 29 30 1 S 0.002957 0.000156 0.000000 -0.000001 0.000014 0.000143 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 -0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 6 N 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 7 N 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 8 N 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 9 N -0.061126 0.004530 -0.000119 -0.000003 0.000655 -0.007868 10 N 0.000012 -0.000093 0.000163 -0.096903 0.000184 -0.000092 11 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 12 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 13 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 C -0.000000 -0.000000 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 -0.000239 0.000003 -0.000000 0.000000 -0.000000 -0.000017 22 C 0.011089 -0.000058 0.000002 0.000000 -0.000015 -0.000046 23 C -0.068546 -0.017866 0.000131 0.000004 -0.000224 0.011091 24 C 0.346871 -0.046736 0.006109 0.000453 0.006229 -0.041184 25 C 4.803559 0.548384 -0.030141 -0.020614 -0.033126 0.502631 26 C 0.548384 4.945590 0.512939 -0.042652 -0.046049 -0.061324 27 C -0.030141 0.512939 4.849272 0.539764 -0.029413 -0.045188 28 C -0.020614 -0.042652 0.539764 4.908664 0.537003 -0.040955 29 C -0.033126 -0.046049 -0.029413 0.537003 4.871127 0.494351 30 C 0.502631 -0.061324 -0.045188 -0.040955 0.494351 4.974779 31 C 0.000913 0.004815 -0.038438 0.241537 -0.038584 0.004480 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 -0.000017 -0.000000 -0.000000 0.000000 0.000000 -0.000004 37 H -0.004955 0.002348 0.000089 0.000000 0.000002 -0.000188 38 H -0.033389 0.376671 -0.029473 0.003029 0.000480 0.004039 39 H 0.002211 -0.025130 0.381565 -0.037790 0.003334 0.000496 40 H 0.002414 0.000440 0.003398 -0.038541 0.382148 -0.025360 41 H -0.038889 0.003955 0.000432 0.003209 -0.031861 0.380169 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 0.001832 -0.000001 0.003134 2 F -0.000000 -0.000000 -0.000000 -0.001158 0.000535 0.000000 3 F 0.000000 -0.000000 0.001422 -0.000010 -0.000009 0.001110 4 O 0.000000 0.000006 0.000000 0.006737 0.000000 0.001363 5 H -0.000000 -0.000030 -0.000013 0.000222 -0.000000 -0.000102 6 N 0.000000 -0.037177 -0.026649 0.000000 0.000000 0.000000 7 N 0.000000 -0.044307 0.002442 -0.000032 -0.000000 0.000006 8 N 0.000000 0.004434 -0.038894 0.000011 0.000000 0.000095 9 N -0.000000 -0.000000 -0.000000 0.000073 -0.000001 -0.000525 10 N 0.917304 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.405172 0.004964 -0.000002 0.000000 0.000000 12 C 0.000000 0.005384 0.394791 -0.000000 -0.000000 -0.000004 13 C 0.000000 -0.000104 0.001165 0.000204 0.000000 -0.003795 14 C -0.000000 0.000001 -0.000034 -0.002878 -0.000006 -0.025625 15 C 0.000000 0.000000 0.000062 -0.036041 0.000153 -0.020950 16 C 0.000000 0.000000 -0.000001 0.372923 0.002991 0.002215 17 C 0.000000 -0.000000 -0.000000 -0.022529 -0.043909 0.000074 18 C -0.000000 -0.000000 0.000000 0.004646 0.370388 0.000024 19 C -0.000000 0.000000 -0.000000 0.000402 -0.025314 0.000036 20 C 0.000000 0.000000 -0.000015 0.002966 0.003135 -0.007369 21 C -0.000000 0.000000 0.000002 -0.001241 0.000092 0.387954 22 C 0.000000 0.000000 0.000000 0.001237 -0.000005 -0.016853 23 C -0.000000 -0.000000 -0.000000 -0.000101 0.000000 0.000010 24 C -0.000006 0.000000 0.000000 -0.000005 0.000000 0.000409 25 C 0.000913 -0.000000 -0.000000 0.000000 -0.000000 -0.000017 26 C 0.004815 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 C -0.038438 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.241537 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.038584 -0.000000 0.000000 -0.000000 0.000000 0.000000 30 C 0.004480 0.000000 0.000000 0.000000 -0.000000 -0.000004 31 C 4.649423 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.485500 -0.000080 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000080 0.454507 0.000000 -0.000000 -0.000001 34 H 0.000000 -0.000000 0.000000 0.495240 -0.000095 -0.000094 35 H -0.000000 -0.000000 -0.000000 -0.000095 0.519842 -0.000001 36 H 0.000000 0.000000 -0.000001 -0.000094 -0.000001 0.463414 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000185 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.004073 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.004193 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000172 -0.000000 -0.000000 -0.000000 0.000000 0.000052 42 H 0.000000 0.000004 0.001004 -0.000011 0.000000 0.001324 43 H -0.000000 -0.000001 -0.000007 -0.000007 -0.000000 0.000494 37 38 39 40 41 42 1 S -0.026196 -0.000004 -0.000000 -0.000000 0.000097 -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 0.009144 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002612 5 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000052 6 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000199 7 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003235 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.033696 9 N 0.003849 0.000023 0.000001 -0.000004 0.015662 -0.000004 10 N 0.000000 -0.000000 0.000517 0.000508 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000212 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.002051 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.385125 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000001 -0.026841 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000448 16 C -0.000002 0.000000 -0.000000 0.000000 0.000000 -0.000189 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 -0.000008 19 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000107 20 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000510 21 C -0.000059 0.000000 0.000000 -0.000000 -0.000024 0.000838 22 C 0.001955 -0.000002 -0.000000 0.000000 -0.000284 0.000257 23 C 0.364443 0.004326 0.000003 0.000001 0.000570 -0.000000 24 C -0.004971 -0.009081 -0.000150 -0.000144 -0.009519 0.000000 25 C -0.004955 -0.033389 0.002211 0.002414 -0.038889 0.000000 26 C 0.002348 0.376671 -0.025130 0.000440 0.003955 -0.000000 27 C 0.000089 -0.029473 0.381565 0.003398 0.000432 -0.000000 28 C 0.000000 0.003029 -0.037790 -0.038541 0.003209 0.000000 29 C 0.000002 0.000480 0.003334 0.382148 -0.031861 -0.000000 30 C -0.000188 0.004039 0.000496 -0.025360 0.380169 -0.000000 31 C 0.000000 -0.000185 -0.004073 -0.004193 -0.000172 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 0.001004 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 0.000052 0.001324 37 H 0.457701 0.001808 -0.000001 0.000000 -0.000008 0.000000 38 H 0.001808 0.528177 -0.003666 0.000013 -0.000116 0.000000 39 H -0.000001 -0.003666 0.507785 -0.000115 0.000013 0.000000 40 H 0.000000 0.000013 -0.000115 0.509105 -0.003692 0.000000 41 H -0.000008 -0.000116 0.000013 -0.003692 0.517160 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.486907 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018121 43 1 S 0.000054 2 F -0.000000 3 F 0.000284 4 O 0.000075 5 H 0.000116 6 N -0.000134 7 N 0.000245 8 N -0.040553 9 N -0.000002 10 N 0.000000 11 C 0.000107 12 C 0.000904 13 C 0.389011 14 C -0.041191 15 C 0.004957 16 C -0.000070 17 C 0.000000 18 C -0.000000 19 C 0.000002 20 C 0.000081 21 C -0.003615 22 C -0.000049 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 -0.000007 34 H -0.000007 35 H -0.000000 36 H 0.000494 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018121 43 H 0.502507 Mulliken charges: 1 1 S 0.326788 2 F -0.301394 3 F -0.288136 4 O -0.569856 5 H 0.366740 6 N -0.515311 7 N -0.334730 8 N -0.262900 9 N -0.490750 10 N -0.516802 11 C 0.210470 12 C 0.272250 13 C -0.112098 14 C 0.318261 15 C -0.144224 16 C -0.143488 17 C 0.336938 18 C -0.178565 19 C -0.171926 20 C 0.349752 21 C -0.163228 22 C 0.092783 23 C -0.389502 24 C 0.254998 25 C 0.069995 26 C -0.159924 27 C -0.121094 28 C 0.043794 29 C -0.116254 30 C -0.149953 31 C 0.267179 32 H 0.181197 33 H 0.205333 34 H 0.177710 35 H 0.172207 36 H 0.213624 37 H 0.204184 38 H 0.157349 39 H 0.175001 40 H 0.174023 41 H 0.163246 42 H 0.191401 43 H 0.204911 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.326788 2 F -0.301394 3 F -0.288136 4 O -0.203117 6 N -0.515311 7 N -0.334730 8 N -0.262900 9 N -0.490750 10 N -0.516802 11 C 0.391667 12 C 0.477583 13 C 0.284214 14 C 0.318261 15 C -0.144224 16 C 0.034223 17 C 0.336938 18 C -0.006359 19 C -0.171926 20 C 0.349752 21 C 0.050396 22 C 0.092783 23 C -0.185318 24 C 0.254998 25 C 0.069995 26 C -0.002575 27 C 0.053907 28 C 0.043794 29 C 0.057769 30 C 0.013293 31 C 0.267179 Electronic spatial extent (au): = 100024.6785 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8013 Y= -5.8591 Z= -2.6930 Tot= 7.4854 Quadrupole moment (field-independent basis, Debye-Ang): XX= -153.8734 YY= -262.7997 ZZ= -292.6603 XY= 27.5636 XZ= 37.0174 YZ= -75.8312 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 82.5711 YY= -26.3553 ZZ= -56.2158 XY= 27.5636 XZ= 37.0174 YZ= -75.8312 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -923.9554 YYY= -5011.1234 ZZZ= -6220.5143 XYY= -172.8063 XXY= -1155.4973 XXZ= -1062.8935 XZZ= -69.0518 YZZ= -2974.3166 YYZ= -2192.5795 XYZ= 323.4546 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7184.5348 YYYY= -73838.8679 ZZZZ= -115575.9806 XXXY= -6562.7127 XXXZ= -3688.0506 YYYX= -6759.0572 YYYZ= -38588.7985 ZZZX= -1475.1109 ZZZY= -58621.8451 XXYY= -10418.4916 XXZZ= -12129.1298 YYZZ= -39801.9382 XXYZ= -8076.0573 YYXZ= 1148.5036 ZZXY= 258.3670 N-N= 2.863691838344D+03 E-N=-9.833285930527D+03 KE= 1.741405807047D+03 A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Thu Mar 30 05:22:37 2023. Job cpu time: 1 days 18 hours 44 minutes 54.6 seconds. Elapsed time: 0 days 10 hours 42 minutes 0.3 seconds. File lengths (MBytes): RWF= 269 Int= 0 D2E= 0 Chk= 26 Scr= 1